Gaussian 09 GINC-KIMIK2020 CBGUSER 000230451 EM64L-G09RevD.01 4-Jan-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 210.1219999999999 0 1 AuxInfo=1/0/N:16,9,10,13,14,8,7,15,6,12,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s3s6;s4s5s8;s9;s10;s2s13s14;s2;s6;s8;s8;s9;s10;s13;s14;s5;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29769.inp" -scrdir="/scratch/" chk=000230451.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 000230451 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 13 13 14 14 16 16 16 11 26 15 16 11 12 12 24 25 7 8 11 17 9 10 12 18 19 13 20 14 21 15 22 15 23 27 28 29 1.3725 0.9954 1.376 1.4482 1.209 1.2194 1.3946 1.0027 1.0098 1.5102 1.5394 1.5181 1.133 1.4104 1.3992 1.5172 1.1123 1.1098 1.3873 1.0953 1.3982 1.0945 1.4123 1.0881 1.3998 1.0844 1.0935 1.0938 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 11 15 12 12 24 7 7 7 8 8 11 6 6 9 6 6 6 12 12 18 7 7 13 7 7 14 1 1 3 4 4 5 9 9 15 10 10 15 2 2 13 2 2 2 27 27 28 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 26 16 24 25 25 8 11 17 11 17 17 9 10 10 12 18 19 18 19 19 13 20 20 14 21 21 3 6 6 5 8 8 15 22 22 15 23 23 13 14 14 27 28 29 28 29 29 113.057 117.9323 123.6155 119.3416 116.2312 111.4091 110.7342 109.1291 108.8954 108.3402 108.2488 118.4223 121.8148 119.7457 109.8729 110.6296 109.7663 108.3809 112.4616 105.6524 120.5335 119.565 119.8938 120.7907 120.105 119.1036 119.9264 109.5165 130.5531 119.7128 124.3542 115.8839 118.7093 121.7496 119.5411 118.4919 119.7955 121.7125 112.6185 125.659 121.7217 110.3412 110.3543 101.7338 111.9978 111.0039 110.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 26 26 16 16 15 15 15 24 24 25 25 8 8 11 11 17 17 7 7 7 11 11 11 17 17 17 7 7 8 8 17 17 6 6 10 10 6 6 9 9 6 6 18 18 19 19 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 23 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 15 15 16 16 16 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 6 13 14 27 28 29 4 8 4 8 9 10 9 10 9 10 12 18 19 12 18 19 12 18 19 1 3 1 3 1 3 13 20 13 20 14 21 14 21 4 5 4 5 4 5 15 22 15 22 15 23 15 23 2 14 2 14 2 13 2 13 1.8539 -178.793 179.1189 -1.1899 62.7327 -61.5741 -179.3996 173.4423 -8.9979 4.1597 -178.2805 96.498 -81.9893 -142.146 39.3667 -23.0877 158.425 -73.1509 167.2221 51.0147 164.4281 44.8011 -71.4063 46.9016 -72.7253 171.0673 110.7726 -69.9653 -126.4003 52.8619 -8.8159 170.4463 -179.3073 -0.317 -0.7878 178.2025 179.3927 -0.9039 0.9249 -179.3716 -29.1128 153.4544 91.8769 -85.5559 -151.6983 30.8689 0.0863 -179.9186 -178.9006 1.0945 -0.3524 179.5118 179.9412 -0.1946 -179.7969 0.4981 0.2079 -179.4971 179.9687 -0.3665 0.1072 179.7721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 38601 LenC2= 6780 LenP2D= 22714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.82D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00346 0.00559 0.00624 0.01055 0.01484 0.01592 0.01782 0.01997 0.02009 0.02014 0.02051 0.02063 0.02099 0.02102 0.02104 0.02116 0.02154 0.03572 0.04093 0.04353 0.04748 0.05121 0.05418 0.06387 0.08985 0.09906 0.10595 0.12736 0.15058 0.15858 0.15980 0.16000 0.16000 0.16000 0.16001 0.16015 0.16037 0.16396 0.16748 0.18431 0.21816 0.22077 0.22266 0.22921 0.24030 0.24489 0.24995 0.25149 0.25308 0.25875 0.27762 0.28898 0.30090 0.30539 0.30738 0.32363 0.32492 0.32741 0.33912 0.34244 0.34312 0.34393 0.34474 0.35050 0.35541 0.38935 0.40955 0.41601 0.44611 0.45094 0.45330 0.45969 0.46182 0.47292 0.48090 0.48403 0.49956 0.50842 0.83826 0.98192 RFO step: Lambda=-1.06873383D-06. 1 2 3 0.00154250 0.00000186 0.00000000 0.00000183 0.00000152 0.00000152 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 R29 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 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.64120 1.88245 2.65311 2.76708 2.36917 2.39416 2.61449 1.92406 1.92781 2.90549 2.93349 2.87494 2.08500 2.68216 2.67491 2.90045 2.09326 2.08586 2.65769 2.07013 2.67071 2.07333 2.67861 2.06748 2.67816 2.06759 2.09322 2.09291 2.07851 1.90816 2.05220 2.13104 2.06940 2.08176 1.95567 1.91534 1.89451 1.92054 1.88468 1.89160 2.09630 2.11616 2.07026 1.92622 1.90972 1.92645 1.87442 1.95631 1.86867 2.10973 2.08461 2.08874 2.11528 2.09005 2.07778 2.12787 1.94762 2.20750 2.12927 2.13633 2.01717 2.09311 2.11887 2.07120 2.08368 2.08464 2.11485 2.01291 2.17598 2.09429 1.94439 1.94355 1.83507 1.91196 1.91360 1.91384 0.03754 -3.08402 3.13045 -0.01069 1.07390 -1.06634 -3.13774 3.09152 -0.08018 -0.00209 3.10939 1.84214 -1.26636 -2.30200 0.87268 -0.23763 2.93705 -1.24295 2.98127 0.92919 2.90415 0.84518 -1.20689 0.84260 -1.21637 3.01474 1.56014 -1.56031 -2.56330 0.59943 -0.50603 2.65671 -3.10982 0.01664 -0.00045 3.12600 3.11299 -0.04205 0.00401 3.13215 -0.70261 2.46923 1.37791 -1.73344 -2.85753 0.31431 -0.00334 3.13810 -3.12976 0.01168 -0.00371 3.13193 -3.13195 0.00370 -3.13752 0.00364 0.00422 -3.13780 3.14096 -0.00016 0.00542 -3.13570 0.00030 0.00008 -0.00004 -0.00004 0.00011 0.00039 -0.00013 -0.00001 -0.00001 -0.00025 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00012 -0.00003 0.00000 -0.00005 -0.00001 -0.00008 0.00001 -0.00006 0.00003 0.00002 0.00006 0.00004 0.00004 -0.00002 -0.00010 -0.00031 -0.00009 0.00000 0.00009 0.00002 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00002 -0.00006 -0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00008 0.00007 0.00001 0.00005 -0.00005 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00008 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00004 0.00004 -0.00006 0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00008 0.00010 0.00013 -0.00013 0.00026 0.00024 -0.00015 -0.00001 -0.00003 -0.00010 0.00015 -0.00034 -0.00009 0.00006 -0.00002 0.00013 0.00003 0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00009 0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00001 -0.00039 -0.00027 -0.00012 -0.00002 0.00019 -0.00014 0.00015 0.00004 -0.00041 0.00006 0.00033 -0.00035 0.00027 0.00008 0.00020 0.00003 -0.00023 -0.00022 -0.00001 0.00024 -0.00006 0.00002 0.00003 -0.00008 -0.00004 0.00012 -0.00036 0.00051 -0.00013 -0.00006 0.00007 0.00000 -0.00003 -0.00010 0.00013 0.00001 -0.00007 0.00006 -0.00001 -0.00006 0.00007 0.00006 0.00006 -0.00009 -0.00008 0.00002 0.00004 0.00079 -0.00087 -0.00012 -0.00003 0.00014 0.00016 0.00014 0.00045 0.00125 -0.00098 -0.00018 -0.00185 -0.00191 -0.00237 -0.00243 -0.00186 -0.00192 -0.00191 -0.00177 -0.00195 -0.00171 -0.00157 -0.00175 -0.00191 -0.00177 -0.00195 0.00659 0.00483 0.00623 0.00447 0.00626 0.00450 0.00003 -0.00042 0.00009 -0.00036 -0.00007 -0.00030 -0.00012 -0.00035 0.00357 0.00276 0.00358 0.00277 0.00372 0.00292 0.00000 -0.00010 0.00045 0.00035 0.00006 0.00003 0.00028 0.00025 0.00002 -0.00007 0.00011 0.00003 -0.00005 0.00004 -0.00002 0.00007 0.00055 0.00009 -0.00005 0.00006 -0.00002 0.00030 -0.00024 -0.00001 0.00000 -0.00058 -0.00013 0.00039 0.00003 -0.00010 0.00006 0.00030 -0.00010 -0.00009 -0.00006 0.00001 -0.00011 0.00003 -0.00007 0.00009 0.00011 0.00014 0.00010 0.00009 -0.00003 -0.00043 -0.00077 -0.00055 0.00004 0.00047 0.00011 -0.00007 0.00024 -0.00021 0.00015 -0.00023 0.00021 -0.00020 0.00000 -0.00011 0.00006 0.00029 -0.00037 -0.00022 0.00036 -0.00006 0.00010 -0.00004 0.00001 0.00016 -0.00017 -0.00007 -0.00008 0.00015 0.00023 -0.00027 0.00005 0.00017 -0.00007 -0.00010 0.00006 -0.00005 0.00000 0.00030 -0.00014 -0.00017 -0.00003 -0.00006 0.00004 -0.00025 0.00015 0.00017 -0.00010 -0.00042 -0.00008 0.00014 -0.00017 0.00022 0.00002 -0.00150 -0.00121 -0.00058 -0.00028 0.00216 0.00200 0.00193 0.00176 0.00176 0.00159 -0.00015 0.00034 -0.00030 0.00001 0.00050 -0.00015 0.00031 0.00080 0.00016 -0.00440 -0.00473 -0.00445 -0.00478 -0.00452 -0.00486 0.00027 0.00027 0.00043 0.00043 -0.00009 -0.00028 -0.00025 -0.00044 -0.00200 -0.00231 -0.00222 -0.00252 -0.00213 -0.00244 -0.00027 -0.00030 -0.00027 -0.00030 -0.00008 -0.00009 0.00010 0.00009 0.00013 -0.00008 0.00016 -0.00004 0.00003 0.00025 0.00004 0.00026 0.00063 0.00019 0.00008 -0.00007 0.00024 0.00054 -0.00039 -0.00002 -0.00003 -0.00068 0.00003 0.00005 -0.00006 -0.00004 0.00004 0.00044 -0.00008 -0.00005 -0.00008 -0.00002 -0.00016 0.00001 -0.00017 0.00010 0.00008 0.00015 0.00013 0.00012 -0.00004 -0.00082 -0.00103 -0.00067 0.00002 0.00067 -0.00003 0.00008 0.00028 -0.00062 0.00021 0.00011 -0.00013 0.00006 0.00008 0.00009 0.00009 0.00006 -0.00060 -0.00023 0.00060 -0.00012 0.00012 -0.00001 -0.00008 0.00012 -0.00005 -0.00042 0.00044 0.00003 0.00017 -0.00020 0.00005 0.00015 -0.00017 0.00003 0.00007 -0.00012 0.00005 0.00029 -0.00020 -0.00010 0.00003 0.00000 -0.00005 -0.00033 0.00018 0.00021 0.00069 -0.00129 -0.00019 0.00011 -0.00003 0.00038 0.00017 -0.00105 0.00005 -0.00156 -0.00046 0.00031 0.00009 -0.00045 -0.00067 -0.00010 -0.00033 -0.00205 -0.00143 -0.00225 -0.00170 -0.00107 -0.00189 -0.00160 -0.00097 -0.00179 0.00219 0.00010 0.00178 -0.00031 0.00174 -0.00035 0.00031 -0.00014 0.00052 0.00007 -0.00016 -0.00057 -0.00037 -0.00079 0.00156 0.00045 0.00136 0.00025 0.00159 0.00047 -0.00027 -0.00040 0.00018 0.00005 -0.00003 -0.00007 0.00038 0.00034 0.00014 -0.00014 0.00027 -0.00002 -0.00002 0.00029 0.00002 0.00033 2.64183 1.88264 2.65319 2.76701 2.36941 2.39470 2.61410 1.92404 1.92778 2.90481 2.93352 2.87499 2.08494 2.68212 2.67495 2.90089 2.09319 2.08581 2.65761 2.07011 2.67055 2.07334 2.67844 2.06758 2.67824 2.06774 2.09334 2.09303 2.07846 1.90734 2.05116 2.13037 2.06942 2.08243 1.95564 1.91542 1.89479 1.91992 1.88488 1.89171 2.09617 2.11622 2.07034 1.92631 1.90981 1.92651 1.87383 1.95607 1.86927 2.10961 2.08473 2.08874 2.11520 2.09018 2.07773 2.12745 1.94806 2.20752 2.12945 2.13613 2.01723 2.09326 2.11870 2.07123 2.08375 2.08451 2.11490 2.01320 2.17579 2.09420 1.94442 1.94354 1.83502 1.91163 1.91377 1.91405 0.03824 -3.08532 3.13025 -0.01058 1.07387 -1.06595 -3.13757 3.09046 -0.08014 -0.00365 3.10893 1.84245 -1.26627 -2.30245 0.87201 -0.23774 2.93672 -1.24501 2.97984 0.92694 2.90245 0.84411 -1.20878 0.84100 -1.21734 3.01295 1.56233 -1.56021 -2.56152 0.59912 -0.50429 2.65636 -3.10951 0.01649 0.00007 3.12608 3.11283 -0.04262 0.00363 3.13136 -0.70104 2.46968 1.37928 -1.73318 -2.85594 0.31478 -0.00361 3.13770 -3.12958 0.01173 -0.00374 3.13187 -3.13156 0.00404 -3.13737 0.00350 0.00449 -3.13782 3.14094 0.00013 0.00544 -3.13537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000065 0.007183 0.001543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.216944e-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 R29 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 13 13 14 14 16 16 16 11 26 15 16 11 12 12 24 25 7 8 11 17 9 10 12 18 19 13 20 14 21 15 22 15 23 27 28 29 1.3977 0.9961 1.404 1.4643 1.2537 1.2669 1.3835 1.0182 1.0202 1.5375 1.5523 1.5214 1.1033 1.4193 1.4155 1.5349 1.1077 1.1038 1.4064 1.0955 1.4133 1.0972 1.4175 1.0941 1.4172 1.0941 1.1077 1.1075 1.0999 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A44 A45 A46 A47 11 15 12 12 24 7 7 7 8 8 11 6 6 9 6 6 6 12 12 18 7 7 13 7 7 14 1 1 3 4 4 5 9 9 15 10 10 15 2 2 13 2 2 2 27 27 28 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 26 16 24 25 25 8 11 17 11 17 17 9 10 10 12 18 19 18 19 19 13 20 20 14 21 21 3 6 6 5 8 8 15 22 22 15 23 23 13 14 14 27 28 29 28 29 29 109.3295 117.5823 122.0997 118.5678 119.2762 112.0518 109.7408 108.5475 110.0391 107.9841 108.3807 120.1092 121.2471 118.6172 110.3643 109.419 110.3773 107.3966 112.0882 107.067 120.8787 119.4395 119.6761 121.1965 119.7513 119.0478 121.9181 111.5904 126.4802 121.9984 122.4024 115.5756 119.9266 121.4023 118.6711 119.3863 119.4409 121.172 115.3313 124.6746 119.9941 111.4055 111.3572 105.1415 109.5472 109.6409 109.6548 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 26 26 16 16 15 15 15 24 24 25 25 8 8 11 11 17 17 7 7 7 11 11 11 17 17 17 7 7 8 8 17 17 6 6 10 10 6 6 9 9 6 6 18 18 19 19 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 11 11 15 15 16 16 16 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 6 13 14 27 28 29 4 8 4 8 9 10 9 10 9 10 12 18 19 12 18 19 12 18 19 1 3 1 3 1 3 13 20 13 20 14 21 14 21 4 5 4 5 4 5 15 22 15 22 15 23 15 23 2 14 2 14 2 13 2 2.1511 -176.7015 179.3613 -0.6126 61.5297 -61.0967 -179.7792 177.1309 -4.5942 -0.1198 178.1551 105.5469 -72.5571 -131.8949 50.0011 -13.6153 168.2806 -71.216 170.8141 53.2388 166.3954 48.4255 -69.1498 48.2772 -69.6928 172.732 89.3896 -89.3991 -146.8664 34.3448 -28.9932 152.218 -178.1793 0.9533 -0.0258 179.1068 178.3611 -2.4094 0.2295 179.459 -40.2565 141.4763 78.9487 -99.3185 -163.7242 18.0085 -0.1916 179.7999 -179.3221 0.6693 -0.2126 179.4466 -179.4474 0.2118 -179.7665 0.2088 0.2418 -179.7829 179.9637 -0.0091 0.3106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 0 210.1219999999999 AuxInfo=1/0/N:16,9,10,13,14,8,7,15,6,12,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s3s6;s4s5s8;s9;s10;s2s13s14;s2;s6;s8;s8;s9;s10;s13;s14;s5;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.131713 0.000000 2.236340 6.739119 0.000000 4.718169 6.512083 5.157434 0.000000 5.860796 6.946591 5.428753 2.262223 0.000000 2.362305 5.660009 2.480501 2.829840 3.733503 0.000000 3.357200 4.152301 3.163610 3.359241 4.129137 1.510191 0.000000 3.486698 6.382397 3.033873 2.424204 2.468667 1.539384 2.519439 0.000000 4.273697 3.603631 4.525270 3.193856 4.357718 2.509456 1.410369 3.394262 0.000000 3.980720 3.706587 3.081420 4.600080 4.874293 2.542859 1.399151 3.299552 2.429998 0.000000 1.372504 6.411127 1.209027 4.235385 4.941141 1.518079 2.491696 2.487537 3.705095 2.928626 0.000000 4.595219 6.452205 4.513310 1.219374 1.394629 2.501898 3.105321 1.517205 3.370983 4.110792 3.812215 0.000000 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AuxInfo=1/0/N:16,9,10,13,14,8,7,15,6,12,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s3s6;s4s5s8;s9;s10;s2s13s14;s2;s6;s8;s8;s9;s10;s13;s14;s5;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.899699 0.000000 2.319078 7.012141 0.000000 4.947497 6.813651 5.127752 0.000000 6.048036 6.818566 5.294772 2.318819 0.000000 2.415123 5.779033 2.480785 2.910387 3.695730 0.000000 3.204844 4.242661 3.292718 3.511713 4.013474 1.537520 0.000000 3.685431 6.509339 2.923679 2.458645 2.470500 1.552336 2.562401 0.000000 4.026127 3.685988 4.633471 3.520581 4.415822 2.562803 1.419339 3.542148 0.000000 3.865816 3.762726 3.319574 4.680267 4.577679 2.574004 1.415500 3.261820 2.437761 0.000000 1.397663 6.494423 1.253711 4.301063 4.944839 1.521351 2.501722 2.518481 3.680008 3.007832 0.000000 4.822754 6.570128 4.437965 1.266935 1.383527 2.534514 3.142611 1.534854 3.570484 4.034057 3.861526 0.000000 5.161783 2.383947 5.665432 4.677370 5.256591 3.862318 2.457921 4.737447 1.406387 2.819314 4.843052 4.677653 0.000000 5.042314 2.498719 4.652087 5.616325 5.403021 3.878126 2.464429 4.539454 2.827590 1.413280 4.357879 5.051673 2.454829 0.000000 5.592175 1.403964 5.675142 5.611911 5.702452 4.379136 2.842000 5.148613 2.444623 2.443670 5.118818 5.320220 1.417458 1.417219 0.000000 7.678768 1.464276 7.484558 7.930924 7.627407 6.659675 5.148369 7.296803 4.896456 4.303534 7.186689 7.510832 3.725420 2.891296 2.453360 0.000000 2.467025 6.196400 3.288851 2.523908 3.995328 1.103335 2.158826 2.164423 2.620648 3.452015 2.142535 2.655690 4.022923 4.618998 4.842099 7.240003 0.000000 3.738292 7.579382 2.907821 2.881807 3.028177 2.186359 3.507247 1.107708 4.494900 4.198724 2.667487 2.144632 5.761017 5.540298 6.203322 8.348694 2.558337 0.000000 4.189977 6.328759 2.842017 3.346847 2.581458 2.195757 2.767000 1.103790 3.920967 2.959343 2.846460 2.201874 4.906410 4.182232 5.016073 6.919176 3.084227 1.778499 0.000000 4.123697 4.552085 5.072950 3.036930 4.466725 2.754914 2.177839 3.700498 1.095464 3.431004 3.970595 3.470072 2.168757 3.922998 3.436148 5.857928 2.360500 4.518161 4.337632 0.000000 3.833553 4.659927 2.670709 5.129705 4.771199 2.781558 2.179158 3.227142 3.435336 1.097158 2.785535 4.299305 3.916423 2.169530 3.433756 4.956280 3.821367 3.994430 2.675572 4.342071 0.000000 5.968738 2.561771 6.683243 5.130138 5.882430 4.747356 3.456492 5.606172 2.185941 3.913187 5.784108 5.335753 1.094063 3.436779 2.166620 4.022912 4.720446 6.608688 5.863275 2.518891 5.010244 0.000000 5.754992 2.790852 5.081333 6.572519 6.098879 4.744469 3.447681 5.283132 3.921574 2.171302 5.023941 5.889980 3.453919 1.094122 2.193361 2.589678 5.579396 6.237001 4.743115 5.016989 2.483792 4.348153 0.000000 6.275551 6.866262 5.153381 3.238561 1.018168 3.971696 4.214804 2.640753 4.831697 4.472926 5.036076 2.109011 5.574650 5.273524 5.774607 7.495183 4.504493 3.181091 2.317144 5.081159 4.483421 6.302492 5.812072 0.000000 6.876523 7.166327 6.281315 2.548964 1.020151 4.522081 4.742003 3.408805 4.891918 5.367479 5.854226 2.074782 5.621742 6.051127 6.163535 8.034454 4.663193 3.913960 3.597237 4.817025 5.669785 6.088842 6.768059 1.758764 0.000000 0.996148 7.496352 2.393750 5.883423 6.855203 3.281925 4.010764 4.423759 4.905777 4.429683 1.966586 5.680376 5.948174 5.564029 6.232696 8.148701 3.441200 4.361057 4.794357 5.077542 4.216704 6.777870 6.141810 6.993427 7.727121 0.000000 7.898918 2.134239 7.394001 7.825446 7.202428 6.655429 5.206266 7.068692 5.134232 4.230978 7.221223 7.264656 4.100904 2.878081 2.780634 1.107682 7.340536 8.120256 6.557697 6.134477 4.751351 4.526584 2.381734 6.951596 7.607736 8.375043 0.000000 7.358015 2.133518 7.168112 8.299416 8.075632 6.656875 5.197738 7.418547 5.122973 4.228813 6.951725 7.842341 4.091741 2.879370 2.776760 1.107520 7.283930 8.411862 7.019392 6.125010 4.748280 4.517358 2.387775 7.906018 8.591255 7.708610 1.809553 0.000000 8.656285 2.048231 8.564924 8.762065 8.492466 7.655625 6.127273 8.302338 5.718025 5.369645 8.225883 8.415371 4.431854 3.963713 3.329567 1.099898 8.169144 9.369121 7.955597 6.600249 6.052774 4.488383 3.683658 8.393978 8.815235 9.134556 1.804373 1.804394 0.000000 0.6763381 0.3219818 0.2598297 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 38601 LenC2= 6778 LenP2D= 22622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.24D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.307959748026 -781.263801838725 0.044157909301 -781.540562946475 -0.276761107750 -781.517925214834 0.022637731641 -781.628264599593 -0.110339384759 -781.651785440321 -0.023520840728 -781.652103485142 -0.000318044821 -781.652301112120 -0.000197626978 -781.652312842875 -0.000011730755 -781.652305278321 0.000007564554 -781.652304865087 0.000000413233 -781.652305567867 -0.000000702780 -781.652305597632 -0.000000029765 -781.652305622536 -0.000000024904 -781.652305625368 -0.000000002832 -781.652305625463 -0.000000000095 -781.652305625481 -0.000000000018 -781.652305625 17 7.788475601391e+02 -3.996797150182e+03 1.352287007899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78411988e-01 -2.33171284e-01 1.38056222e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008841915 0.011572089 -0.028858485 0.011447004 -0.004074155 -0.004523656 0.005719628 0.014994445 0.068820371 0.003318266 -0.000459037 -0.068206074 0.001979146 0.006432849 -0.000823383 -0.011820967 0.003023331 -0.012314267 -0.003681314 0.000047263 -0.004668262 -0.005122626 0.004000905 0.012349414 -0.006914925 -0.002857897 -0.008528544 -0.004676123 0.004550160 0.008872324 -0.004121838 -0.017455753 -0.050855382 -0.006036857 -0.015709223 0.058889363 0.000370627 0.000531331 0.001714429 0.003639802 0.000729881 0.002809944 -0.000401903 -0.006644199 -0.011086648 0.006555392 -0.006683481 -0.010301365 0.004415589 0.001965173 0.018040540 0.001359280 -0.001279297 -0.002379224 -0.000543042 -0.001683818 -0.002935267 -0.000553394 0.000981170 0.000350960 -0.000585029 0.000621968 0.000092096 0.003029781 -0.001427384 -0.001766517 0.004041753 0.002107958 0.004809301 -0.000406090 0.004903786 0.015195144 -0.000774295 -0.006452968 -0.008430115 0.001520649 -0.001826420 0.004030433 0.000537079 -0.000869781 0.009478632 0.001657330 0.008160573 0.004084816 0.004888993 0.002800533 0.006139423 0.068820371 0.015089234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.666944764381 -781.667080047810 -0.000135283429 -781.667079386596 0.000000661214 -781.667130294750 -0.000050908154 -781.667129372803 0.000000921946 -781.667130746103 -0.000001373299 -781.667130708981 0.000000037122 -781.667130773147 -0.000000064166 -781.667130774171 -0.000000001024 -781.667130774332 -0.000000000161 -781.667130774351 -0.000000000019 -781.667130774330 0.000000000021 -781.667130774 12 7.780112462969e+02 -3.970379542956e+03 1.339532660875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.813550 -18.793545 -18.770292 -18.735133 -14.027569 -10.040220 -10.009732 -9.965511 -9.952842 -9.930427 -9.918038 -9.916414 -9.909026 -9.908701 -9.905559 -9.902662 -1.020150 -0.968987 -0.947939 -0.939178 -0.831678 -0.784337 -0.741406 -0.684596 -0.677200 -0.647417 -0.624055 -0.562773 -0.555618 -0.538856 -0.515791 -0.493354 -0.479465 -0.464980 -0.444250 -0.422064 -0.418932 -0.414445 -0.409301 -0.403588 -0.390934 -0.382777 -0.373753 -0.367608 -0.349812 -0.342809 -0.340675 -0.330545 -0.327548 -0.313021 -0.303127 -0.281422 -0.277854 -0.274687 -0.237393 -0.233643 -0.227788 -0.206171 -0.192628 -0.058469 -0.040872 -0.026896 -0.024099 0.036880 0.042568 0.050007 0.087228 0.091833 0.093844 0.096237 0.110531 0.125516 0.140019 0.143897 0.149082 0.153298 0.162042 0.165900 0.166949 0.176576 0.179777 0.189443 0.198766 0.208280 0.211163 0.228946 0.242519 0.244964 0.254552 0.264639 0.273192 0.291227 0.295088 0.299814 0.311031 0.320344 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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 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85934 0.95732 0.88575 1.25562 1.01297 1.17297 0.50023 0.22236 0.39918 1.13233 0.85936 0.94550 0.90137 0.99472 1.28668 1.14745 0.20223 0.46184 0.33309 1.13253 0.85916 0.97534 0.85585 1.02649 1.27646 1.07337 0.37684 0.42203 0.24515 1.13252 0.85920 0.97265 0.85585 1.03759 1.30634 1.03500 0.38697 0.46052 0.22328 1.15915 0.83127 0.82835 0.72517 1.17186 0.98029 0.98423 0.53372 0.20734 0.19120 1.17424 0.81400 0.72181 0.66407 0.87681 0.83634 0.94449 0.06460 0.03304 0.17843 1.17437 0.81398 0.75058 0.40439 0.87081 0.81650 0.90216 -0.15032 0.16530 -0.24324 1.17426 0.81416 0.72700 0.65955 0.92367 0.85389 0.90187 0.22588 0.11207 0.16301 1.17441 0.81403 0.75430 0.56143 0.92146 0.77817 0.90872 0.10329 0.21329 0.17902 1.17437 0.81398 0.74779 0.57889 0.91542 0.78953 0.91115 0.07377 0.22972 0.16623 1.17470 0.81381 0.80780 0.27896 0.71180 0.88670 0.81560 0.18622 0.12847 0.06468 1.17461 0.81411 0.79416 0.23777 0.71666 0.88699 0.85173 0.14853 0.10447 0.01673 1.17435 0.81409 0.74943 0.54812 0.92005 0.80678 0.90047 0.06465 0.23860 0.13511 1.17431 0.81411 0.74492 0.53470 0.91941 0.81831 0.90039 0.05525 0.25555 0.14069 1.17448 0.81403 0.77679 0.32310 0.75957 0.82576 0.93980 -0.03730 0.16285 -0.05667 1.17435 0.81432 0.74825 0.68658 0.87659 0.94944 0.80913 0.17821 0.18379 0.11732 0.50612 0.19632 0.50682 0.23957 0.51191 0.25098 0.51361 0.22903 0.51370 0.23031 0.51134 0.23671 0.51574 0.24495 0.49263 0.18979 0.48786 0.17711 0.47330 0.14959 0.51187 0.26906 0.51168 0.26657 0.51300 0.24116 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 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.398123 -0.264585 -0.243203 -0.269919 -0.612584 -0.307832 0.495491 -0.555363 -0.408122 -0.400853 0.131255 0.254244 -0.351641 -0.357635 0.317592 -0.537977 0.297558 0.253608 0.237109 0.257357 0.255986 0.251952 0.239310 0.317581 0.335033 0.377108 0.219064 0.221746 0.245844 0.00000 6.99017273e-01 -1.67607983e-01 1.51559445e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7767 -0.4260 3.8523 4.2636 -86.9266 -83.3503 -93.9767 1.4699 2.5945 -11.1530 1.1579 4.7342 -5.8921 1.4699 2.5945 -11.1530 84.6226 4.7386 -20.4512 -20.5221 22.7422 36.8373 29.8503 -14.4315 8.7036 36.2236 -3187.0698 -982.2820 -559.6451 -53.2818 124.3422 -62.1584 -157.9596 -27.8506 -69.0700 -800.0017 -707.2142 -353.9433 -80.8256 -29.5452 11.7512 0 -781.6671308 5.275E-9 1.084E-4 0.8608975,3.5197543,-4.3806518,1.0928062,1.9289768,-8.2920103 C01 [X(C11H13N1O4)] 0.6990173 -0.167608 1.5155945 @ -0.000067100 0.000138555 -0.000298737 0.000076183 -0.000037848 -0.000082954 -0.000121486 0.000041435 0.000083722 0.000028035 -0.000003513 -0.000401221 0.000045180 -0.000032375 -0.000049949 0.000173060 -0.000136896 -0.000106238 -0.000189405 0.000001638 0.000023236 0.000034390 0.000249487 0.000129665 0.000000278 0.000039220 -0.000054784 0.000041684 -0.000022713 0.000028643 0.000268237 -0.000189962 0.000207317 -0.000132621 -0.000209090 0.000478540 -0.000053430 0.000069532 0.000113293 -0.000085429 -0.000002334 -0.000032092 0.000028693 -0.000036157 -0.000036565 -0.000038917 -0.000001826 -0.000027836 0.000002335 0.000005506 0.000017987 0.000012964 -0.000056162 -0.000054528 0.000040538 -0.000030040 -0.000018971 0.000010816 -0.000002172 0.000002105 0.000015549 0.000027104 0.000007578 0.000000225 -0.000017119 -0.000031590 0.000025074 0.000015477 0.000046196 0.000010981 0.000089577 -0.000027557 -0.000024564 0.000024983 -0.000041194 -0.000021970 0.000053995 0.000090542 -0.000024232 0.000001103 0.000035693 -0.000027429 0.000028086 0.000027611 -0.000027636 -0.000007491 -0.000027911 210.1219999999999 AuxInfo=1/0/N:16,9,10,13,14,8,7,15,6,12,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s3s6;s4s5s8;s9;s10;s2s13s14;s2;s6;s8;s8;s9;s10;s13;s14;s5;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000230451 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,9,10,13,14,8,7,15,6,12,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s3s6;s4s5s8;s9;s10;s2s13s14;s2;s6;s8;s8;s9;s10;s13;s14;s5;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30404.inp" -scrdir="/scratch/" chk=000230451-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 000230451 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000550 0.000112 0.090386 0.027266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.534444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1071.1685422750 186 436 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 0 210.1219999999999 AuxInfo=1/0/N:16,9,10,13,14,8,7,15,6,12,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s3s6;s4s5s8;s9;s10;s2s13s14;s2;s6;s8;s8;s9;s10;s13;s14;s5;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.899699 0.000000 2.319077 7.012141 0.000000 4.947496 6.813651 5.127751 0.000000 6.048036 6.818566 5.294772 2.318819 0.000000 2.415122 5.779033 2.480784 2.910387 3.695731 0.000000 3.204844 4.242661 3.292718 3.511713 4.013474 1.537520 0.000000 3.685430 6.509339 2.923678 2.458645 2.470501 1.552336 2.562401 0.000000 4.026126 3.685989 4.633471 3.520581 4.415822 2.562803 1.419339 3.542148 0.000000 3.865815 3.762726 3.319573 4.680267 4.577679 2.574003 1.415500 3.261820 2.437761 0.000000 1.397662 6.494424 1.253710 4.301063 4.944840 1.521351 2.501723 2.518481 3.680008 3.007832 0.000000 4.822753 6.570128 4.437965 1.266935 1.383528 2.534515 3.142611 1.534854 3.570484 4.034057 3.861527 0.000000 5.161782 2.383947 5.665431 4.677370 5.256591 3.862317 2.457920 4.737447 1.406387 2.819313 4.843052 4.677653 0.000000 5.042313 2.498719 4.652086 5.616325 5.403021 3.878125 2.464429 4.539455 2.827590 1.413280 4.357879 5.051673 2.454829 0.000000 5.592174 1.403965 5.675141 5.611911 5.702452 4.379136 2.842000 5.148613 2.444623 2.443670 5.118818 5.320220 1.417458 1.417219 0.000000 7.678768 1.464276 7.484558 7.930924 7.627407 6.659675 5.148369 7.296803 4.896457 4.303534 7.186689 7.510832 3.725419 2.891296 2.453361 0.000000 2.467025 6.196401 3.288851 2.523907 3.995329 1.103335 2.158827 2.164423 2.620648 3.452015 2.142536 2.655689 4.022923 4.618998 4.842099 7.240003 0.000000 3.738292 7.579382 2.907821 2.881807 3.028177 2.186359 3.507247 1.107707 4.494900 4.198723 2.667487 2.144631 5.761016 5.540297 6.203321 8.348693 2.558338 0.000000 4.189976 6.328759 2.842016 3.346846 2.581459 2.195757 2.767000 1.103790 3.920967 2.959343 2.846460 2.201874 4.906409 4.182232 5.016073 6.919176 3.084227 1.778498 0.000000 4.123697 4.552085 5.072950 3.036930 4.466726 2.754914 2.177839 3.700499 1.095464 3.431004 3.970595 3.470071 2.168757 3.922998 3.436149 5.857928 2.360500 4.518161 4.337632 0.000000 3.833553 4.659928 2.670708 5.129705 4.771200 2.781558 2.179158 3.227142 3.435336 1.097158 2.785535 4.299305 3.916423 2.169530 3.433756 4.956280 3.821367 3.994429 2.675572 4.342071 0.000000 5.968737 2.561771 6.683242 5.130137 5.882430 4.747356 3.456491 5.606171 2.185940 3.913186 5.784107 5.335752 1.094063 3.436779 2.166619 4.022912 4.720445 6.608687 5.863274 2.518891 5.010244 0.000000 5.754992 2.790852 5.081332 6.572519 6.098879 4.744469 3.447681 5.283132 3.921573 2.171303 5.023942 5.889980 3.453918 1.094122 2.193360 2.589678 5.579396 6.237001 4.743115 5.016989 2.483792 4.348152 0.000000 6.275550 6.866262 5.153381 3.238561 1.018168 3.971696 4.214804 2.640754 4.831697 4.472926 5.036077 2.109011 5.574649 5.273524 5.774607 7.495183 4.504493 3.181090 2.317144 5.081159 4.483421 6.302491 5.812072 0.000000 6.876522 7.166326 6.281315 2.548964 1.020150 4.522081 4.742003 3.408806 4.891918 5.367479 5.854226 2.074782 5.621742 6.051128 6.163535 8.034454 4.663193 3.913960 3.597237 4.817026 5.669785 6.088842 6.768059 1.758764 0.000000 0.996148 7.496352 2.393750 5.883423 6.855203 3.281925 4.010765 4.423758 4.905777 4.429683 1.966585 5.680376 5.948174 5.564029 6.232695 8.148702 3.441200 4.361057 4.794357 5.077542 4.216704 6.777870 6.141810 6.993427 7.727121 0.000000 7.898918 2.134240 7.394000 7.825446 7.202428 6.655429 5.206266 7.068693 5.134232 4.230978 7.221223 7.264656 4.100904 2.878082 2.780634 1.107682 7.340537 8.120255 6.557697 6.134478 4.751352 4.526584 2.381734 6.951596 7.607736 8.375043 0.000000 7.358015 2.133519 7.168112 8.299416 8.075632 6.656875 5.197738 7.418547 5.122973 4.228813 6.951726 7.842341 4.091741 2.879371 2.776761 1.107521 7.283931 8.411862 7.019393 6.125011 4.748281 4.517358 2.387775 7.906018 8.591256 7.708610 1.809554 0.000000 8.656285 2.048230 8.564924 8.762065 8.492465 7.655625 6.127272 8.302338 5.718025 5.369644 8.225883 8.415370 4.431853 3.963713 3.329567 1.099898 8.169144 9.369120 7.955596 6.600249 6.052774 4.488383 3.683657 8.393978 8.815235 9.134556 1.804373 1.804394 0.000000 C11H13NO4 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 0 0 210.1219999999999 AuxInfo=1/0/N:16,9,10,13,14,8,7,15,6,12,11,5,4,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s1s3s6;s4s5s8;s9;s10;s2s13s14;s2;s6;s8;s8;s9;s10;s13;s14;s5;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6763381 0.3219818 0.2598297 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= 38601 LenC2= 6778 LenP2D= 22622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.24D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.323890446518 -781.200673949723 0.123216496795 -781.536631645042 -0.335957695319 -781.523508338344 0.013123306698 -781.614972861285 -0.091464522940 -781.666098997139 -0.051126135855 -781.666644707774 -0.000545710635 -781.667009346283 -0.000364638508 -781.667049487827 -0.000040141544 -781.667060489934 -0.000011002107 -781.667092910928 -0.000032420994 -781.667092725573 0.000000185355 -781.667093187747 -0.000000462173 -781.667093360627 -0.000000172880 -781.667093393403 -0.000000032776 -781.667093394395 -0.000000000992 -781.667093394536 -0.000000000141 -781.667093394520 0.000000000015 -781.667093394544 -0.000000000024 -781.667093395 19 7.780114807293e+02 -3.970380130350e+03 1.339533013952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510282. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 2.79D+02 9.18D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.07D+02 2.62D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 4.62D-01 7.77D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 2.54D-04 1.61D-03. 65 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 3.40D-08 1.87D-05. 7 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 4.42D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 1.54D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.59D-14 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.254 11.013 115.984 -4.379 9.593 125.641 275.628 28.601 179.696 -8.552 40.807 287.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1601.200S Thu Jan 4 10:18:36 2018 -18.81355 -18.79354 -18.77029 -18.73513 -14.02757 -10.04022 -10.00973 -9.96551 -9.95284 -9.93043 -9.91804 -9.91640 -9.90902 -9.90869 -9.90555 -9.90266 -1.02015 -0.96898 -0.94794 -0.93918 -0.83168 -0.78433 -0.74140 -0.68459 -0.67719 -0.64742 -0.62405 -0.56277 -0.55561 -0.53885 -0.51579 -0.49335 -0.47946 -0.46498 -0.44425 -0.42206 -0.41893 -0.41444 -0.40930 -0.40358 -0.39093 -0.38277 -0.37375 -0.36760 -0.34981 -0.34281 -0.34067 -0.33054 -0.32755 -0.31302 -0.30313 -0.28142 -0.27785 -0.27468 -0.23739 -0.23364 -0.22778 -0.20617 -0.19262 -0.05847 -0.04086 -0.02689 -0.02409 0.03688 0.04257 0.05001 0.08723 0.09183 0.09385 0.09624 0.11054 0.12552 0.14002 0.14390 0.14909 0.15330 0.16205 0.16590 0.16695 0.17658 0.17979 0.18945 0.19877 0.20829 0.21117 0.22895 0.24255 0.24498 0.25458 0.26466 0.27322 0.29123 0.29509 0.29983 0.31105 0.32039 0.32920 0.34174 0.34802 0.35038 0.36432 0.37015 0.37505 0.38815 0.39180 0.39614 0.41163 0.41795 0.42413 0.43763 0.43886 0.45002 0.46520 0.47509 0.47698 0.48698 0.49491 0.51055 0.52789 0.53053 0.53940 0.55759 0.58764 0.59162 0.62310 0.62836 0.64107 0.65838 0.68378 0.69346 0.73617 0.74482 0.75663 0.77261 0.78174 0.78621 0.80208 0.81949 0.82901 0.84951 0.85887 0.88744 0.90321 0.90706 0.92153 0.93053 0.97345 0.97792 1.00741 1.03332 1.04330 1.04933 1.06117 1.07064 1.08705 1.09668 1.12585 1.15448 1.18394 1.19941 1.24154 1.28489 1.34118 1.36275 1.39066 1.49895 1.62909 1.70210 1.72801 1.78699 22.28014 22.42362 22.46785 22.51013 22.54271 22.57868 22.60377 22.65464 22.67970 22.72329 22.78715 31.44163 41.45860 41.53705 41.55714 41.56448 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 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.398112 -0.264581 -0.243215 -0.269920 -0.612635 -0.307769 0.495532 -0.555366 -0.407957 -0.400850 0.131212 0.254300 -0.351702 -0.357587 0.317555 -0.537955 0.297541 0.253596 0.237092 0.257254 0.255961 0.251961 0.239282 0.317588 0.335031 0.377106 0.219059 0.221740 0.245840 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 O O N C C C C C C C C C C C -0.021005 -0.264581 -0.243215 -0.269920 0.039983 -0.010228 0.495532 -0.064678 -0.150703 -0.144889 0.131212 0.254300 -0.099741 -0.118305 0.317555 0.148683 0.00000 7.17224155e-01 5.58517784e-02 -1.51518117e+00 1.68254158e+02 1.10125619e+01 1.15984073e+02 -4.37877259e+00 9.59289549e+00 1.25641364e+02 -11.9413 -4.0165 -2.5950 -0.0012 -0.0010 -0.0008 24.0950 31.4886 37.2561 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 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|A|A|A|A|A|A 23.9934 31.2434 37.2216 42.9517 66.4945 99.1898 119.1492 133.2727 170.8738 223.0497 246.9286 255.6340 303.1808 344.0892 372.0325 414.2753 416.5987 469.8883 494.4717 507.6759 520.1979 547.3165 594.8480 599.2688 612.3200 631.9091 667.2748 678.4616 732.6765 756.0909 803.3923 817.9811 835.8530 851.5125 922.4047 947.0352 962.1378 970.0747 989.0629 1005.0859 1030.9887 1054.6604 1090.3079 1112.1164 1113.5210 1157.0334 1170.6641 1182.5317 1196.1952 1227.4104 1231.5848 1277.9806 1284.6017 1316.3577 1339.9422 1374.3360 1391.3465 1421.9282 1436.5407 1438.4252 1467.4968 1473.4059 1500.0088 1583.7283 1596.1579 1620.2833 1641.7891 1648.3445 2958.6246 2998.3938 3045.7628 3051.5589 3071.2272 3122.7938 3124.6951 3143.2821 3162.0337 3170.6888 3507.2011 3517.5097 3673.8487 4.9422 3.8300 7.1489 8.1638 3.8771 4.9582 5.3967 3.8356 4.1056 1.8902 3.9922 1.8851 5.0324 4.8083 4.6517 3.0194 3.1450 2.3490 2.0813 2.6528 1.7884 2.5293 2.0271 1.8807 2.9270 4.9872 2.2110 2.6720 3.6038 5.2095 4.2958 1.3625 1.7882 2.8719 2.9872 1.4326 2.4142 1.4756 8.0661 2.6856 3.2282 1.7890 2.2953 1.2727 1.3658 1.3504 1.3874 1.2870 1.9917 1.3143 3.2446 1.6397 1.4635 1.4242 2.5794 2.6290 3.9197 2.8038 1.1725 1.1019 1.0502 1.0797 2.3567 6.9767 1.5045 6.2225 3.7207 6.2484 1.0330 1.0616 1.1038 1.0866 1.0972 1.0907 1.0980 1.0893 1.0933 1.0963 1.0639 1.0449 1.1042 0.0017 0.0022 0.0058 0.0089 0.0101 0.0287 0.0451 0.0401 0.0706 0.0554 0.1434 0.0726 0.2725 0.3354 0.3793 0.3053 0.3216 0.3056 0.2998 0.4028 0.2851 0.4464 0.4226 0.3979 0.6466 1.1733 0.5800 0.7247 1.1398 1.7547 1.6336 0.5371 0.7361 1.2269 1.4975 0.7570 1.3167 0.8181 4.6490 1.5985 2.0217 1.1724 1.6076 0.9274 0.9978 1.0651 1.1202 1.0603 1.6791 1.1666 2.8996 1.5779 1.4229 1.4541 2.7286 2.9257 4.4706 3.3401 1.4256 1.3432 1.3326 1.3811 3.1242 10.3101 2.2584 9.6249 5.9089 10.0027 5.3277 5.6232 6.0330 5.9615 6.0976 6.2667 6.3166 6.3411 6.4407 6.4933 7.7100 7.6169 8.7812 1.1971 1.0931 11.9532 6.4310 5.2074 1.1711 11.4550 0.6228 4.4858 1.1919 1.6878 0.8146 2.2315 3.8400 0.6488 1.3116 2.9670 11.8643 31.3610 31.4775 119.0154 76.2057 136.4631 4.8895 63.7575 22.2361 81.7063 4.5266 10.4451 33.6684 5.2812 19.4613 46.2086 4.6953 1.8270 1.9228 22.8383 4.0736 31.0549 5.4899 137.3265 76.1968 71.0967 2.1227 11.9687 0.7333 2.8588 71.6196 2.3635 5.8935 163.0317 7.0240 10.9738 18.3461 150.8252 59.3728 16.3751 2.1085 4.6345 21.9014 13.3067 61.1144 111.5193 4.7193 50.9119 53.8598 402.8448 67.3902 66.3859 15.7545 49.6578 3.2959 16.7920 15.6713 14.3425 5.3022 12.7505 4.4330 24.8471 31.6723 23.9747 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.23 -0.04 0.00 -0.05 0.11 -0.05 0.11 -0.04 -0.02 0.03 0.03 0.00 0.37 -0.07 0.02 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