Gaussian 09 GINC-KIMIK2072 CBGUSER 000212257 EM64L-G09RevD.01 18-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 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,6,9,10,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s4;s1s7;s2s4s6;s3s5s6;s7;s8;s11;s12s13;s5;s5;s6;s4;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1194.inp" -scrdir="/scratch/" chk=000212257.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212257 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 6 6 6 7 7 8 11 11 12 12 13 13 14 15 15 15 16 16 16 6 8 9 10 7 9 18 10 15 16 9 10 17 8 11 12 13 19 14 20 14 27 28 21 22 23 24 25 26 1.4416 1.395 1.2116 1.2215 1.4212 1.4029 1.0207 1.3832 1.4809 1.4771 1.5381 1.5472 1.1191 1.4169 1.4012 1.3937 1.3995 1.0885 1.3998 1.0879 1.3983 1.09 1.0893 1.102 1.1019 1.1104 1.1027 1.1076 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 6 7 7 9 10 10 15 1 1 1 9 9 10 4 4 8 1 1 7 2 2 4 3 3 5 7 7 13 8 8 14 11 11 14 12 12 13 5 5 5 21 21 22 5 5 5 24 24 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 18 18 15 16 16 9 10 17 10 17 17 8 11 11 7 12 12 4 6 6 5 6 6 13 19 19 14 20 20 14 27 27 13 28 28 21 22 23 22 23 23 24 25 26 25 26 26 115.2324 121.422 119.1901 119.1809 119.2393 123.8408 116.7801 113.4793 109.7146 102.0269 110.0557 109.2555 112.127 118.3664 122.7022 118.9136 121.1298 116.8222 121.9439 120.841 123.1127 116.0165 121.4709 121.4264 117.0819 119.2756 120.5239 120.2004 118.2358 120.1693 121.594 121.0354 119.2401 119.7245 120.5875 119.4577 119.9539 111.1246 110.4605 110.1184 109.3663 107.7128 107.9637 111.0124 111.2269 110.7383 107.0368 107.8353 108.8485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 8 8 8 6 6 9 9 18 18 7 7 18 18 15 15 16 16 10 10 10 16 16 16 10 10 10 15 15 15 1 1 10 10 17 17 1 1 9 9 17 17 4 4 11 11 4 4 8 8 1 1 7 7 7 7 19 19 8 8 20 20 11 11 27 27 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 17 7 12 8 11 8 11 2 6 2 6 3 6 3 6 21 22 23 21 22 23 24 25 26 24 25 26 2 4 2 4 2 4 3 5 3 5 3 5 1 12 1 12 13 19 13 19 14 20 14 20 14 27 14 27 13 28 13 28 12 28 12 28 44.4654 -79.0959 161.8631 -30.9161 152.7251 12.5734 -168.9837 -172.6984 5.7446 -175.3475 2.729 9.9237 -171.9998 -0.4068 -178.766 -175.9645 5.6762 -112.5834 125.8436 6.6841 63.2841 -58.2888 -177.4484 157.8854 38.8142 -82.3612 -17.7728 -136.844 101.9806 147.0924 -30.9358 -89.533 92.4388 33.9896 -144.0386 114.8163 -66.8236 -10.7305 167.6296 -132.562 45.7981 1.5676 177.738 -176.9356 -0.7652 -177.5063 2.4209 0.9285 -179.1443 176.3021 -3.3625 -0.0248 -179.6895 -0.331 179.7497 179.7416 -0.1778 0.6442 -179.7084 -179.6962 -0.0487 -0.4753 179.879 179.4437 -0.2021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6730 LenP2D= 22761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.21D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00116 0.00535 0.00821 0.00994 0.01477 0.01688 0.01828 0.01904 0.01972 0.02083 0.02095 0.02100 0.02104 0.02118 0.02133 0.02313 0.03343 0.03771 0.05790 0.06763 0.07184 0.07295 0.07456 0.07481 0.07999 0.14211 0.15605 0.15785 0.15970 0.15991 0.16000 0.16003 0.16012 0.16020 0.16090 0.16133 0.16592 0.18921 0.21989 0.22522 0.22699 0.23851 0.24183 0.24738 0.24755 0.25741 0.26385 0.27373 0.28453 0.31997 0.32416 0.32690 0.33222 0.33273 0.33387 0.33422 0.33601 0.34509 0.34818 0.34900 0.34979 0.35039 0.36619 0.38180 0.39012 0.40765 0.41771 0.43229 0.44255 0.45133 0.45769 0.45887 0.47396 0.48007 0.55499 0.78193 0.97295 RFO step: Lambda=-6.20691880D-08. 1 2 3 0.00129916 0.00000260 0.00000000 0.00000252 0.00000021 0.00000021 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 A48 A49 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 D63 D64 D65 2.81557 2.67732 2.38181 2.40213 2.67680 2.61953 1.93423 2.61557 2.78628 2.78654 2.90938 2.94076 2.07964 2.68338 2.66940 2.65459 2.66867 2.07195 2.67224 2.06780 2.67347 2.06865 2.06851 2.09083 2.09102 2.07913 2.08831 2.07707 2.09431 1.99658 2.16444 2.08448 2.03294 2.07301 2.17885 2.03069 1.97022 1.93356 1.82680 1.90774 1.87604 1.94813 2.06551 2.13476 2.08190 2.09215 2.07688 2.11228 2.15736 2.12763 1.99819 2.15132 2.09688 2.03497 2.09350 2.08836 2.10132 2.08386 2.07731 2.12200 2.09930 2.08703 2.09686 2.09542 2.08887 2.09887 1.92942 1.92473 1.89273 1.89835 1.90826 1.91025 1.90157 1.94099 1.94442 1.87351 1.88582 1.91525 0.81426 -1.33180 2.84922 -0.53726 2.66954 0.24961 -2.94081 -2.94946 0.14331 -3.08906 0.05731 0.10846 -3.02836 0.03898 -3.10905 3.14066 -0.00737 -2.06165 2.12161 0.03017 1.11649 -0.98344 -3.07488 2.48893 0.42729 -1.71538 -0.69170 -2.75333 1.38718 2.56849 -0.57779 -1.55434 1.58257 0.56295 -2.58333 1.92076 -1.21461 -0.26106 2.88676 -2.33406 0.81376 0.00378 3.07883 -3.09050 -0.01545 -3.07789 0.06184 0.01444 -3.12902 3.08063 -0.05482 0.00501 -3.13044 -0.00325 3.14055 3.14023 0.00084 0.00640 -3.14125 -3.14149 -0.00595 -0.00731 3.14038 3.13207 -0.00343 0.00014 -0.00005 -0.00006 -0.00005 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 -0.00010 -0.00015 -0.00010 0.00009 0.00007 -0.00001 0.00004 -0.00007 0.00001 -0.00001 -0.00023 0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00002 -0.00008 0.00007 -0.00006 0.00026 -0.00016 -0.00002 -0.00017 -0.00011 0.00014 -0.00010 0.00026 0.00000 -0.00006 0.00006 0.00011 -0.00007 -0.00004 0.00006 -0.00010 0.00004 -0.00005 0.00005 0.00000 -0.00003 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00013 -0.00018 0.00013 0.00008 -0.00030 0.00014 0.00007 0.00009 -0.00010 -0.00011 0.00003 0.00002 -0.00026 -0.00030 -0.00045 0.00028 0.00020 -0.00008 -0.00016 0.00001 -0.00007 -0.00027 0.00015 -0.00036 0.00006 -0.00036 -0.00007 0.00077 0.00106 0.00461 0.00455 0.00440 0.00357 0.00350 0.00336 -0.00173 -0.00169 -0.00171 -0.00062 -0.00058 -0.00060 0.00047 0.00006 0.00034 -0.00007 0.00067 0.00026 0.00002 -0.00026 0.00007 -0.00021 -0.00006 -0.00034 -0.00010 -0.00003 -0.00002 0.00005 0.00007 0.00005 -0.00001 -0.00003 0.00002 0.00002 -0.00006 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00005 0.00003 0.00005 0.00002 -0.00001 0.00003 0.00001 0.00020 -0.00004 0.00006 0.00004 -0.00003 -0.00009 0.00001 0.00002 0.00006 -0.00003 0.00002 0.00003 -0.00006 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00003 -0.00005 0.00002 -0.00001 -0.00008 -0.00014 0.00014 0.00009 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00006 0.00000 -0.00003 0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00004 0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00012 -0.00004 -0.00002 -0.00007 -0.00001 0.00002 -0.00007 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00010 -0.00021 -0.00008 0.00002 0.00007 -0.00007 0.00004 -0.00004 0.00006 0.00011 0.00002 0.00008 -0.00001 0.00005 -0.00004 0.00019 0.00010 0.00045 0.00049 0.00050 0.00032 0.00037 0.00037 0.00004 0.00005 0.00002 0.00017 0.00018 0.00016 -0.00002 0.00007 -0.00002 0.00006 0.00011 0.00019 -0.00037 -0.00028 -0.00040 -0.00031 -0.00059 -0.00050 0.00008 0.00003 -0.00002 -0.00007 -0.00006 -0.00003 0.00004 0.00007 -0.00001 -0.00001 0.00004 0.00004 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00004 -0.00005 0.00002 -0.00007 0.00000 0.00063 -0.00014 -0.00009 -0.00007 0.00007 -0.00002 0.00000 0.00006 -0.00001 -0.00003 0.00001 -0.00020 -0.00004 -0.00002 -0.00001 0.00007 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00006 -0.00008 0.00003 -0.00003 0.00020 -0.00014 -0.00003 -0.00025 -0.00025 0.00028 -0.00001 0.00026 0.00000 -0.00008 0.00008 0.00014 -0.00005 -0.00010 0.00006 -0.00012 0.00006 -0.00008 0.00008 0.00000 -0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00025 -0.00022 0.00011 0.00000 -0.00031 0.00016 0.00000 0.00007 -0.00007 -0.00007 0.00004 0.00003 -0.00035 -0.00051 -0.00054 0.00030 0.00027 -0.00015 -0.00013 -0.00003 0.00000 -0.00016 0.00016 -0.00028 0.00005 -0.00031 -0.00011 0.00096 0.00116 0.00506 0.00504 0.00490 0.00389 0.00387 0.00373 -0.00169 -0.00164 -0.00168 -0.00045 -0.00040 -0.00044 0.00045 0.00013 0.00031 -0.00001 0.00078 0.00045 -0.00034 -0.00053 -0.00033 -0.00052 -0.00065 -0.00084 -0.00003 0.00000 -0.00005 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00003 0.00001 2.81621 2.67717 2.38173 2.40206 2.67687 2.61951 1.93423 2.61563 2.78627 2.78651 2.90939 2.94056 2.07960 2.68336 2.66938 2.65466 2.66870 2.07194 2.67224 2.06781 2.67348 2.06865 2.06851 2.09089 2.09095 2.07913 2.08833 2.07706 2.09430 1.99658 2.16449 2.08440 2.03296 2.07298 2.17905 2.03055 1.97019 1.93331 1.82655 1.90802 1.87602 1.94839 2.06551 2.13468 2.08198 2.09229 2.07683 2.11218 2.15742 2.12750 1.99825 2.15123 2.09696 2.03497 2.09349 2.08840 2.10129 2.08390 2.07728 2.12199 2.09927 2.08703 2.09688 2.09543 2.08887 2.09887 1.92967 1.92451 1.89284 1.89835 1.90796 1.91042 1.90158 1.94106 1.94436 1.87343 1.88586 1.91529 0.81390 -1.33230 2.84868 -0.53696 2.66981 0.24946 -2.94093 -2.94948 0.14331 -3.08922 0.05748 0.10818 -3.02831 0.03867 -3.10916 -3.14156 -0.00621 -2.05659 2.12665 0.03507 1.12038 -0.97957 -3.07114 2.48724 0.42565 -1.71706 -0.69215 -2.75373 1.38674 2.56894 -0.57766 -1.55403 1.58256 0.56373 -2.58287 1.92042 -1.21514 -0.26138 2.88624 -2.33471 0.81292 0.00376 3.07883 -3.09054 -0.01547 -3.07788 0.06186 0.01447 -3.12898 3.08064 -0.05481 0.00499 -3.13046 -0.00325 3.14054 3.14021 0.00083 0.00645 -3.14124 -3.14144 -0.00595 -0.00734 3.14038 3.13204 -0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000016 0.007767 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.959464e-08 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 3 4 4 4 5 5 5 6 6 6 7 7 8 11 11 12 12 13 13 14 15 15 15 16 16 16 6 8 9 10 7 9 18 10 15 16 9 10 17 8 11 12 13 19 14 20 14 27 28 21 22 23 24 25 26 1.4899 1.4168 1.2604 1.2712 1.4165 1.3862 1.0236 1.3841 1.4744 1.4746 1.5396 1.5562 1.1005 1.42 1.4126 1.4047 1.4122 1.0964 1.4141 1.0942 1.4147 1.0947 1.0946 1.1064 1.1065 1.1002 1.1051 1.0991 1.1083 -DE/DX = 0.0001|-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|-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 A44 A45 A46 A47 A48 A49 6 7 7 9 10 10 15 1 1 1 9 9 10 4 4 8 1 1 7 2 2 4 3 3 5 7 7 13 8 8 14 11 11 14 12 12 13 5 5 5 21 21 22 5 5 5 24 24 25 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 18 18 15 16 16 9 10 17 10 17 17 8 11 11 7 12 12 4 6 6 5 6 6 13 19 19 14 20 20 14 27 27 13 28 28 21 22 23 22 23 23 24 25 26 25 26 26 114.3956 124.0132 119.4319 116.4786 118.7746 124.8387 116.35 112.8854 110.7849 104.6679 109.3055 107.4889 111.6197 118.345 122.3128 119.284 119.8712 118.9964 121.0246 123.6074 121.904 114.488 123.2614 120.1423 116.5952 119.9485 119.6544 120.397 119.3963 119.0212 121.5816 120.281 119.5778 120.1411 120.059 119.6836 120.2565 110.5478 110.2789 108.4453 108.7672 109.3354 109.4495 108.9521 111.2105 111.4073 107.3441 108.0496 109.736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 8 8 8 6 6 9 9 18 18 7 7 18 18 15 15 16 16 10 10 10 16 16 16 10 10 10 15 15 15 1 1 10 10 17 17 1 1 9 9 17 17 4 4 11 11 4 4 8 8 1 1 7 7 7 7 19 19 8 8 20 20 11 11 27 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 10 17 7 12 8 11 8 11 2 6 2 6 3 6 3 6 21 22 23 21 22 23 24 25 26 24 25 26 2 4 2 4 2 4 3 5 3 5 3 5 1 12 1 12 13 19 13 19 14 20 14 20 14 27 14 27 13 28 13 28 12 28 12 46.6536 -76.3064 163.2482 -30.7825 152.9531 14.3017 -168.4958 -168.9913 8.2111 -176.9899 3.2837 6.2141 -173.5123 2.2331 -178.1357 -180.0532 -0.422 -118.1237 121.5593 1.7284 63.9703 -56.3467 -176.1775 142.6051 24.4822 -98.2841 -39.6312 -157.7542 79.4796 147.1634 -33.105 -89.057 90.6745 32.2547 -148.0138 110.0516 -69.5918 -14.9575 165.3991 -133.7316 46.625 0.2168 176.4039 -177.0726 -0.8855 -176.3499 3.5432 0.8273 -179.2797 176.5072 -3.1411 0.2873 -179.361 -0.1861 179.9403 179.9217 0.0481 0.3667 -179.9802 -179.9943 -0.3412 -0.4185 179.9304 179.4544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,6,9,10,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s4;s1s7;s2s4s6;s3s5s6;s7;s8;s11;s12s13;s5;s5;s6;s4;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.567692 0.000000 3.353617 3.338246 0.000000 2.814056 2.275716 3.306840 0.000000 3.022544 4.452008 2.273694 4.626511 0.000000 1.441574 2.422810 2.420114 2.495338 2.501180 0.000000 2.448898 3.565564 3.615083 1.421237 4.612213 2.824228 0.000000 1.394966 4.038871 3.607982 2.437405 3.856969 2.395529 1.416882 0.000000 2.492135 1.211640 2.750906 1.402862 3.793999 1.538108 2.463091 2.838845 0.000000 2.444761 3.251848 1.221535 3.325926 1.383226 1.547227 3.509516 3.092357 2.528225 0.000000 3.712500 4.748773 4.608261 2.476950 5.762003 4.205706 1.401239 2.427109 3.749756 4.704236 0.000000 2.375490 5.431483 4.593434 3.731579 4.510963 3.618247 2.457575 1.393730 4.230408 4.068828 2.832159 0.000000 4.164000 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2.588626 6.022817 5.019065 4.593155 4.421367 3.933223 3.439233 2.156359 4.848644 4.307659 3.919931 1.087866 3.424529 2.176769 5.389448 4.157604 4.494794 5.491743 5.008343 0.000000 4.698742 6.387296 3.443078 6.230848 2.140972 4.488563 5.934172 5.153774 5.667814 3.160351 6.780745 5.362146 6.933087 6.295558 1.102028 2.836652 4.872797 7.060498 7.541176 5.128216 0.000000 5.149704 6.058474 3.569859 6.549127 2.132579 4.520403 6.619355 5.936821 5.647102 3.231422 7.677956 6.460131 8.084588 7.545937 1.101873 2.789703 4.583385 7.335432 8.359891 6.262730 1.798312 0.000000 4.782726 5.398700 2.304259 5.551719 2.134731 4.086898 5.608408 5.212906 4.901103 2.547121 6.500714 5.805555 6.978633 6.675029 1.110372 3.459116 4.555623 6.224589 7.059666 5.877925 1.786611 1.789339 0.000000 3.896952 6.179846 4.384502 6.273565 2.136787 3.972440 5.995165 4.854997 5.481951 3.399295 7.090846 5.049149 7.217609 6.317525 2.581823 1.102693 3.843486 7.249522 8.008017 4.485319 2.549764 2.693481 3.665720 0.000000 2.251176 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0.09151 -0.24930 0.02550 -0.38444 0.77149 -0.54967 1.24802 -2.35645 -1.25304 -1.45257 -0.42945 1.65869 0.50040 -0.11047 0.45694 0.18055 -0.56808 -0.09332 -0.23531 -0.09456 -0.02736 0.19600 -0.30344 0.03552 0.23139 0.22524 -0.38342 -0.84242 0.12442 0.28296 -0.66407 0.07377 0.22448 0.20394 1.08580 0.16328 -0.19126 2.11602 -1.32530 -0.67239 0.10394 0.46750 -1.70746 -1.56215 -1.18574 1.59530 -0.44587 -1.11386 2.16587 -1.38415 -0.10332 0.30633 -0.21488 -0.07941 -0.01873 -0.00086 -0.11596 0.00841 0.01108 0.08871 -0.00395 -0.03046 -0.01930 0.03558 -0.05237 -0.02135 -0.02974 -0.04073 0.02170 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13228 0.85937 0.94029 0.91179 1.05245 1.18135 1.21745 0.22417 0.35442 0.38626 1.13244 0.85922 0.97361 0.83522 1.22168 1.13748 1.05035 0.37608 0.24815 0.34812 1.13243 0.85925 0.96968 0.83804 1.16537 1.14112 1.10731 0.40643 0.34871 0.25815 1.15914 0.83108 0.82416 0.74625 1.00971 0.97788 1.13498 0.18961 0.16099 0.39742 1.15919 0.83110 0.82105 0.68459 1.06146 1.03004 0.98277 0.25107 0.17702 0.13213 1.17440 0.81387 0.74459 0.65091 0.82963 0.79410 0.95670 0.08523 0.04746 0.19189 1.17430 0.81407 0.76304 0.27385 0.89573 0.83591 0.87403 -0.00889 -0.06640 0.08338 1.17434 0.81395 0.77218 0.27108 0.79810 0.96158 0.81511 0.06191 -0.02069 0.12725 1.17447 0.81398 0.79065 0.22736 0.83358 0.90728 0.76790 0.14038 0.11042 0.12769 1.17445 0.81405 0.78941 0.20805 0.81881 0.82566 0.87659 0.10326 0.06203 0.07180 1.17431 0.81411 0.74855 0.53318 0.87348 0.94254 0.82821 0.11765 0.15851 0.19336 1.17432 0.81409 0.75153 0.53430 0.88745 0.92502 0.83143 0.10521 0.13672 0.19986 1.17437 0.81417 0.75454 0.51316 0.89031 0.90944 0.82589 0.17119 -0.04232 0.20689 1.17437 0.81417 0.75414 0.51078 0.87189 0.93694 0.81682 0.08388 0.09539 0.16622 1.17425 0.81441 0.73201 0.70469 0.87768 0.95919 0.85051 0.15727 0.22441 0.14205 1.17423 0.81439 0.73188 0.71602 0.97660 0.87601 0.84297 0.22147 0.16838 0.12700 0.50474 0.23170 0.48815 0.18366 0.51685 0.24619 0.51428 0.23387 0.51248 0.25677 0.51255 0.25611 0.50013 0.21757 0.51135 0.25392 0.50538 0.21380 0.51232 0.25107 0.51781 0.25083 0.51816 0.24812 0.5822 -4.0967 -0.0282 4.1379 -78.8446 -92.6212 -96.6354 14.6871 6.0943 3.8321 10.5225 -3.2542 -7.2683 14.6871 6.0943 3.8321 -8.6266 -36.1723 67.4389 32.4933 -20.6549 39.8754 -3.5492 -8.8488 40.9221 -2.8054 -2577.0690 -1246.4497 -600.7657 11.1890 -29.5046 29.3627 153.1065 -95.9141 83.8658 -600.6012 -534.0405 -339.8147 20.1763 -41.4706 4.6988 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,6,9,10,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s4;s1s7;s2s4s6;s3s5s6;s7;s8;s11;s12s13;s5;s5;s6;s4;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640617 0.000000 3.408030 3.366737 0.000000 2.798200 2.333293 3.204846 0.000000 3.095861 4.439558 2.336982 4.580874 0.000000 1.489936 2.451530 2.454422 2.461925 2.503195 0.000000 2.455110 3.635204 3.509952 1.416501 4.604935 2.826806 0.000000 1.416774 4.133645 3.595662 2.435729 3.916477 2.443544 1.419984 0.000000 2.524745 1.260402 2.746306 1.386196 3.785726 1.539579 2.474826 2.883339 0.000000 2.507427 3.263367 1.271153 3.271361 1.384099 1.556183 3.480102 3.129807 2.525110 0.000000 3.739478 4.808062 4.472208 2.478108 5.765962 4.219364 1.412584 2.444181 3.757486 4.676701 0.000000 2.431070 5.538260 4.607716 3.732516 4.638421 3.698862 2.458833 1.404750 4.287140 4.149982 2.835153 0.000000 4.227803 6.060238 5.319334 3.757458 6.279529 5.051753 2.445700 2.812248 4.918195 5.413003 1.412201 2.450567 0.000000 3.723029 6.365746 5.380877 4.245162 5.798614 4.846599 2.830766 2.433731 5.132002 5.198090 2.451663 1.414089 1.414742 0.000000 4.463087 5.531467 2.800808 5.667484 1.474435 3.871487 5.649571 5.063518 4.968011 2.460569 6.641068 5.621933 7.076583 6.625719 0.000000 3.148927 5.051974 3.703392 5.302455 1.474573 2.928784 5.250748 4.271994 4.422797 2.534159 6.485480 4.836136 6.871784 6.159814 2.505663 0.000000 2.064312 2.603934 3.251120 3.304047 2.739044 1.100498 3.799000 3.311989 2.144702 2.212416 5.210191 4.480837 6.023375 5.725402 4.156604 2.721996 0.000000 3.810935 2.545920 3.825230 1.023551 5.466063 3.392239 2.116369 3.357179 2.057770 4.110029 2.695635 4.557430 4.091673 4.847064 6.466063 6.259918 4.149551 0.000000 4.625819 4.946594 4.876812 2.724020 6.483763 4.865613 2.174886 3.438360 4.092849 5.285126 1.096426 3.931567 2.182518 3.447033 7.292402 7.317369 5.844117 2.517506 0.000000 2.638216 6.133727 5.083567 4.593477 4.593376 4.024529 3.440954 2.159187 4.911275 4.421244 3.929136 1.094234 3.452300 2.194930 5.559178 4.502565 4.626583 5.490006 5.025509 0.000000 4.774006 6.404744 3.531911 6.235231 2.131498 4.504742 5.974880 5.240485 5.694873 3.182159 6.844500 5.522476 7.062268 6.463363 1.106417 2.820372 4.854697 7.077853 7.577293 5.325077 0.000000 5.221909 5.961390 3.586775 6.455040 2.128205 4.496788 6.579712 5.989941 5.586699 3.199815 7.642850 6.603668 8.134433 7.671197 1.106518 2.759635 4.545704 7.228418 8.268602 6.478112 1.798970 0.000000 4.780091 5.360801 2.293585 5.432257 2.100236 4.044768 5.490780 5.165633 4.848836 2.494800 6.366503 5.803306 6.893957 6.645914 1.100226 3.423908 4.507977 6.112215 6.886383 5.930078 1.800209 1.801561 0.000000 3.821354 6.103689 4.393660 6.136235 2.110464 3.877406 5.885534 4.781756 5.390356 3.340037 7.006252 5.055814 7.197057 6.332453 2.626920 1.105088 3.775810 7.116764 7.902287 4.539213 2.506348 2.859692 3.668920 0.000000 2.363762 4.774348 3.960145 4.835837 2.134302 2.513790 4.703673 3.608221 4.038667 2.704239 5.965106 4.161954 6.316733 5.551402 3.418461 1.099140 2.255216 5.827913 6.849680 3.792173 3.673646 3.815103 4.214816 1.775816 0.000000 3.916647 5.191612 4.257857 5.884647 2.143729 3.435367 6.043816 5.160873 4.813333 3.133787 7.347283 5.839823 7.841880 7.184692 2.954857 1.108263 2.910681 6.786753 8.119300 5.519370 3.449467 2.794730 3.869288 1.791202 1.805285 0.000000 5.322428 6.974125 6.206071 4.645017 7.283938 6.115300 3.434895 3.906918 5.885286 6.414185 2.172275 3.443072 1.094682 2.180623 7.988642 7.921802 7.099689 4.810678 2.507329 4.361812 7.926299 9.065441 7.736925 8.204438 7.391473 8.906190 0.000000 4.602656 7.441643 6.300521 5.339507 6.537134 5.812091 3.925370 3.424837 6.200794 6.090264 3.443980 2.175052 2.181796 1.094606 7.269769 6.801283 6.646048 5.928133 4.352703 2.529288 6.960033 8.317403 7.342230 6.820318 6.203023 7.858629 2.515960 0.000000 0.7986344 0.4178579 0.3369526 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6721 LenP2D= 22664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.62D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.252653810986 -760.031192566762 0.221461244224 -760.494208046498 -0.463015479737 -760.554137867563 -0.059929821065 -760.581249815025 -0.027111947461 -760.586686580220 -0.005436765195 -760.587493650068 -0.000807069848 -760.587563463841 -0.000069813773 -760.587572021550 -0.000008557709 -760.587704690950 -0.000132669400 -760.587704802605 -0.000000111655 -760.587705246963 -0.000000444357 -760.587705469121 -0.000000222159 -760.587705499202 -0.000000030081 -760.587705501818 -0.000000002616 -760.587705502016 -0.000000000198 -760.587705502036 -0.000000000020 -760.587705502053 -0.000000000017 -760.587705502 18 7.576624265463e+02 -4.004330963252e+03 1.372128912928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29070681e-01 -1.61174655e+00 -1.10890938e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010387178 -0.011458091 -0.009600181 -0.037684347 0.056761472 -0.022716160 0.008032511 0.043725713 0.055664572 -0.002962963 -0.022538072 0.001396732 -0.002622583 -0.013434039 -0.000545824 -0.014317763 0.002071073 -0.012952207 -0.006946208 0.006549066 -0.002126870 0.002477322 -0.002150175 0.000836235 0.036299223 -0.035573774 0.018039322 -0.012900798 -0.029525215 -0.041338683 0.000350383 0.002871294 0.000653073 0.002294018 -0.000636657 0.000912454 0.010559029 0.001915044 0.006882951 0.004880818 -0.012145017 0.001921267 0.001889963 0.008125021 0.004167019 0.003765009 0.000510814 -0.005007266 0.001015779 0.007199273 0.011106578 -0.002408753 0.002740913 -0.002107705 0.001241032 0.004833833 0.001414316 -0.002405212 -0.002348367 -0.002143049 0.000679912 -0.003370135 -0.000375617 -0.001926321 -0.001395450 -0.002149440 0.002153135 -0.002531097 -0.006617657 -0.001233061 0.001653385 0.003242899 -0.003488290 0.002169745 0.001246873 -0.001970055 -0.000708461 -0.002849066 0.002870344 -0.000133273 0.001939963 0.001970699 -0.003178821 0.001105470 0.056761472 0.014750524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.600846829694 -760.600861861230 -0.000015031535 -760.600861671190 0.000000190039 -760.600861894705 -0.000000223515 -760.600861905098 -0.000000010393 -760.600861908127 -0.000000003030 -760.600861908210 -0.000000000082 -760.600861908195 0.000000000015 -760.600861908202 -0.000000000008 -760.600861908 9 7.570428536528e+02 -3.985275936281e+03 1.362998047528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812508 -18.750065 -18.739632 -14.052737 -14.047801 -10.018780 -10.008325 -9.986131 -9.974881 -9.966138 -9.941624 -9.930433 -9.920857 -9.917146 -9.914967 -9.914652 -0.994107 -0.960412 -0.951367 -0.876553 -0.864147 -0.785076 -0.715720 -0.691361 -0.672506 -0.665169 -0.640241 -0.595005 -0.578538 -0.531863 -0.517243 -0.499459 -0.484218 -0.472732 -0.440094 -0.434222 -0.430588 -0.417891 -0.402525 -0.400400 -0.390274 -0.374131 -0.370556 -0.366362 -0.362820 -0.356647 -0.342421 -0.338835 -0.333547 -0.327788 -0.307548 -0.291791 -0.277712 -0.228865 -0.218004 -0.213810 -0.208642 -0.193613 -0.066145 -0.046457 -0.042064 -0.015118 0.046916 0.069136 0.070394 0.082163 0.087122 0.092967 0.099363 0.116321 0.121775 0.124831 0.126904 0.134828 0.150864 0.154551 0.156614 0.164037 0.172462 0.174994 0.190670 0.202646 0.205302 0.214180 0.224556 0.227663 0.234752 0.259645 0.262557 0.266278 0.275160 0.282423 0.288759 0.298866 0.307977 0.309949 0.323868 0.330630 0.334949 0.352472 0.357224 0.361633 0.366370 0.378704 0.383126 0.388919 0.395258 0.403437 0.414049 0.420771 0.427162 0.441649 0.455253 0.481021 0.483009 0.487812 0.494389 0.502195 0.521963 0.537679 0.568497 0.593675 0.605551 0.611100 0.616121 0.631847 0.657451 0.664461 0.681861 0.692237 0.732648 0.757690 0.789191 0.808687 0.827290 0.842728 0.857728 0.868195 0.884634 0.894687 0.917079 0.924865 0.927801 0.950799 0.964726 0.974026 0.995263 1.021828 1.036322 1.048474 1.068599 1.092633 1.120902 1.125972 1.141970 1.158337 1.165174 1.179669 1.195086 1.242966 1.279503 1.313502 1.427285 1.445976 1.493536 1.674552 1.716484 1.798960 22.252808 22.400627 22.503956 22.524789 22.529687 22.562804 22.570416 22.588987 22.629554 22.655915 22.761769 31.484071 31.509523 41.535679 41.551861 41.576326 29.116276 29.117303 29.117438 22.043810 22.046845 15.956455 15.957239 15.956428 15.955303 15.955287 15.957494 15.957333 15.954972 15.954665 15.956236 15.956414 2.361540 2.564676 2.466292 2.146599 2.110006 1.598928 1.694917 1.713446 1.648178 1.649435 1.615415 1.680865 1.558718 1.668199 1.411048 1.549451 1.437159 1.537142 1.353295 1.408821 1.180331 1.423830 1.537779 1.309358 1.421221 1.747969 1.368421 1.274109 1.969029 1.470846 1.631685 1.513835 1.560080 1.635720 1.862751 1.916737 1.574121 1.595426 2.421898 1.978845 2.050343 1.943466 2.058771 1.689264 1.866591 1.913308 1.773299 1.607906 1.550314 1.369752 1.809009 1.443902 1.788720 1.385627 1.336800 1.323842 1.104928 1.255845 1.557814 1.506133 1.807176 1.504599 1.532900 1.741434 1.758420 1.244511 1.606864 1.337410 1.506451 1.255622 2.010614 1.743354 1.565657 1.544064 1.545853 1.551804 1.619524 1.410246 1.663967 1.916672 1.621878 1.851031 1.622348 1.860873 2.023552 1.899845 1.836352 1.753738 1.999459 1.787840 1.914164 1.647865 1.972427 2.286742 2.348285 2.173899 2.241753 2.167782 1.815772 2.703901 2.302713 2.544621 2.322810 2.125760 2.211526 2.084668 2.557802 2.144764 2.767921 2.254821 2.229678 2.512394 2.559523 2.611365 2.527063 2.585738 2.600085 2.856068 2.653880 2.767334 2.871778 2.637176 2.910058 2.788566 2.900600 2.866418 2.825783 2.862389 2.864761 2.870908 2.719060 2.859189 2.693543 2.988525 2.689032 2.633909 2.636729 2.805657 2.789565 2.777772 2.741068 2.669471 2.871689 2.778887 2.700198 2.909440 3.968727 3.064522 3.880723 5.158950 5.255417 5.441070 57.409983 57.407979 57.400011 57.403471 57.395396 57.398190 57.401415 57.388052 57.395086 57.396733 57.382677 80.071956 80.071966 105.843566 105.842004 105.841973 7.570428536528D+02 PT2777.100S 2017-11-18T19:56:44.000+01:00 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.259826 -0.182347 -0.226496 -0.431226 -0.130421 -0.288774 0.360981 0.225189 0.106294 0.255894 -0.383896 -0.359915 -0.217634 -0.224596 -0.636455 -0.648948 0.263561 0.328193 0.236952 0.251854 0.230749 0.231346 0.282297 0.234723 0.280824 0.236610 0.231355 0.233714 0.00000 -10.01878 -10.00832 -9.98613 -9.97488 -9.96614 -9.94162 -9.93043 -9.92086 -9.91715 -9.91497 -9.91465 -0.99411 -0.96041 -0.95137 -0.87655 -0.86415 -0.78508 -0.71572 -0.69136 -0.67251 -0.66517 -0.64024 -0.59501 -0.57854 -0.53186 -0.51724 -0.49946 -0.48422 -0.47273 -0.44009 -0.43422 -0.43059 -0.41789 -0.40252 -0.40040 -0.39027 -0.37413 -0.37056 -0.36636 -0.36282 -0.35665 -0.34242 -0.33884 -0.33355 -0.32779 -0.30755 -0.29179 -0.27771 -0.22887 -0.21800 -0.21381 -0.20864 -0.19361 -0.06614 -0.04646 -0.04206 -0.01512 0.04692 0.06914 0.07039 0.08216 0.08712 0.09297 0.09936 0.11632 0.12178 0.12483 0.12690 0.13483 0.15086 0.15455 0.15661 0.16404 0.17246 0.17499 0.19067 0.20265 0.20530 0.21418 0.22456 0.22766 0.23475 0.25964 0.26256 0.26628 0.27516 0.28242 0.28876 0.29887 0.30798 0.30995 0.32387 0.33063 0.33495 0.35247 0.35722 0.36163 0.36637 0.37870 0.38313 0.38892 0.39526 0.40344 0.41405 0.42077 0.42716 0.44165 0.45525 0.48102 0.48301 0.48781 0.49439 0.50219 0.52196 0.53768 0.56850 0.59367 0.60555 0.61110 0.61612 0.63185 0.65745 0.66446 0.68186 0.69224 0.73265 0.75769 0.78919 0.80869 0.82729 0.84273 0.85773 0.86820 0.88463 0.89469 0.91708 0.92487 0.92780 0.95080 0.96473 0.97403 0.99526 1.02183 1.03632 1.04847 1.06860 1.09263 1.12090 1.12597 1.14197 1.15834 1.16517 1.17967 1.19509 1.24297 1.27950 1.31350 1.42728 1.44598 1.49354 1.67455 1.71648 1.79896 22.25281 22.40063 22.50396 22.52479 22.52969 22.56280 22.57042 22.58899 22.62955 22.65592 22.76177 31.48407 31.50952 41.53568 41.55186 41.57633 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81251 -18.75006 -18.73963 -14.05274 -14.04780 -10.01878 -10.00832 -9.98613 -9.97488 -9.96614 -9.94162 -9.93043 -9.92086 -9.91715 -9.91497 -9.91465 -0.99411 -0.96041 -0.95137 -0.87655 -0.86415 -0.78508 -0.71572 -0.69136 -0.67251 -0.66517 -0.64024 -0.59501 -0.57854 -0.53186 -0.51724 -0.49946 -0.48422 -0.47273 -0.44009 -0.43422 -0.43059 -0.41789 -0.40252 -0.40040 -0.39027 -0.37413 -0.37056 -0.36636 -0.36282 -0.35665 -0.34242 -0.33884 -0.33355 -0.32779 -0.30755 -0.29179 -0.27771 -0.22887 -0.21800 -0.21381 -0.20864 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13237 0.85931 0.94473 0.92542 1.03985 1.17552 1.20025 0.23751 0.36815 0.38658 1.13254 0.85915 0.97662 0.85775 1.19649 1.12094 1.05347 0.38528 0.27537 0.36445 1.13253 0.85917 0.97317 0.86376 1.16973 1.11270 1.09100 0.42056 0.36125 0.27811 1.15913 0.83109 0.82511 0.73921 1.01747 0.98478 1.12640 0.18300 0.15791 0.38092 1.15920 0.83111 0.82202 0.68441 1.05576 1.04293 0.97466 0.23673 0.20583 0.10571 1.17444 0.81386 0.74417 0.65926 0.82188 0.78671 0.95324 0.09647 0.06971 0.19307 1.17431 0.81409 0.76311 0.28002 0.88795 0.83699 0.87479 -0.00218 -0.07195 0.07051 1.17438 0.81397 0.77093 0.29438 0.79607 0.95384 0.80579 0.06355 -0.02063 0.12963 1.17451 0.81403 0.78943 0.23796 0.82864 0.89552 0.76083 0.15001 0.10496 0.13938 1.17453 0.81409 0.78895 0.22653 0.80974 0.80745 0.86652 0.10167 0.06440 0.06597 1.17434 0.81412 0.74834 0.54468 0.86455 0.93706 0.82618 0.12074 0.15828 0.18803 1.17435 0.81411 0.75109 0.54573 0.87669 0.92082 0.83079 0.10022 0.13910 0.19321 1.17440 0.81419 0.75452 0.52498 0.88139 0.90113 0.82600 0.17151 -0.03509 0.20574 1.17440 0.81420 0.75417 0.52380 0.86253 0.92960 0.81503 0.10026 0.08811 0.16332 1.17424 0.81438 0.73288 0.70447 0.87973 0.96104 0.85050 0.15311 0.21703 0.13361 1.17424 0.81441 0.73329 0.71640 0.96951 0.88782 0.83723 0.21787 0.16841 0.12314 0.51148 0.21405 0.48747 0.18211 0.51344 0.25441 0.51145 0.24092 0.51046 0.26099 0.51040 0.26208 0.50310 0.21286 0.51071 0.25839 0.51063 0.20025 0.50992 0.25307 0.51521 0.25427 0.51522 0.25258 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.269696 -0.222057 -0.261987 -0.405011 -0.118370 -0.312819 0.372368 0.218085 0.104718 0.280158 -0.376322 -0.346103 -0.218787 -0.225414 -0.621003 -0.642303 0.274470 0.330419 0.232144 0.247635 0.228558 0.227516 0.284039 0.230899 0.289126 0.237013 0.230520 0.232203 0.00000 1.48469379e-01 -1.69123791e+00 9.76058983e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3774 -4.2987 0.0025 4.3152 -76.6513 -93.3923 -97.2159 14.9177 6.6102 4.2473 12.4352 -4.3058 -8.1294 14.9177 6.6102 4.2473 -19.5258 -33.3857 68.7939 32.5166 -22.1729 39.4152 -4.1964 -8.7835 42.3214 -4.7222 -2624.6410 -1223.2430 -640.6514 15.1324 -32.3736 34.0969 153.9617 -114.8228 88.9693 -608.1809 -547.0305 -344.2658 22.9527 -51.6379 11.0960 0 -760.6008619 4.999E-9 3.627E-5 9.2452833,-3.2012707,-6.0440125,11.0909526,4.9145096,3.1577374 C01 [X(C11H12N2O3)] 0.1484694 -1.6912379 0.0009761 @ 0.000127101 -0.000120426 0.000008944 0.000021990 -0.000052649 0.000032264 -0.000011974 -0.000036073 -0.000033251 -0.000008278 -0.000009485 0.000005347 -0.000035145 -0.000011784 -0.000026668 -0.000153995 0.000123120 0.000046490 0.000023595 -0.000028592 0.000013335 -0.000067581 0.000029709 -0.000050602 0.000005337 0.000074711 -0.000053823 0.000062629 0.000047509 0.000045143 -0.000009693 0.000012585 -0.000007118 0.000017959 -0.000010035 0.000008938 0.000011536 -0.000010356 0.000003384 -0.000006329 -0.000010586 -0.000010183 0.000011609 0.000008921 -0.000014273 -0.000001950 0.000007625 0.000007975 0.000022834 -0.000001292 0.000004613 0.000008261 -0.000000811 0.000004103 0.000006761 -0.000006037 0.000001745 -0.000006570 -0.000004592 -0.000005977 0.000000097 0.000000999 0.000013907 0.000002379 0.000002171 0.000003560 -0.000004319 0.000001020 0.000006121 -0.000003390 0.000004302 0.000002254 -0.000009002 -0.000000644 -0.000000448 -0.000004386 0.000007666 0.000002448 0.000002356 -0.000007842 -0.000003022 -0.000001831 -0.000009134 -0.000005207 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,6,9,10,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s4;s1s7;s2s4s6;s3s5s6;s7;s8;s11;s12s13;s5;s5;s6;s4;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000212257 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,6,9,10,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s4;s1s7;s2s4s6;s3s5s6;s7;s8;s11;s12s13;s5;s5;s6;s4;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1965.inp" -scrdir="/scratch/" chk=000212257-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212257 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000312 0.000067 0.065994 0.015817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.645490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.6341542362 184 432 184 58 58 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 28 28 28 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,6,9,10,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s4;s1s7;s2s4s6;s3s5s6;s7;s8;s11;s12s13;s5;s5;s6;s4;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640618 0.000000 3.408030 3.366738 0.000000 2.798199 2.333293 3.204846 0.000000 3.095861 4.439559 2.336982 4.580874 0.000000 1.489937 2.451530 2.454422 2.461925 2.503195 0.000000 2.455110 3.635204 3.509952 1.416500 4.604935 2.826807 0.000000 1.416774 4.133645 3.595661 2.435729 3.916477 2.443545 1.419983 0.000000 2.524745 1.260402 2.746306 1.386196 3.785725 1.539578 2.474827 2.883339 0.000000 2.507426 3.263368 1.271153 3.271360 1.384099 1.556183 3.480102 3.129807 2.525109 0.000000 3.739478 4.808063 4.472207 2.478108 5.765961 4.219364 1.412583 2.444180 3.757487 4.676701 0.000000 2.431069 5.538260 4.607715 3.732515 4.638421 3.698863 2.458832 1.404750 4.287140 4.149982 2.835152 0.000000 4.227804 6.060238 5.319334 3.757458 6.279529 5.051754 2.445700 2.812249 4.918196 5.413004 1.412201 2.450567 0.000000 3.723029 6.365746 5.380877 4.245161 5.798615 4.846600 2.830766 2.433731 5.132002 5.198090 2.451663 1.414089 1.414742 0.000000 4.463087 5.531468 2.800809 5.667485 1.474435 3.871488 5.649571 5.063518 4.968011 2.460570 6.641068 5.621933 7.076583 6.625719 0.000000 3.148927 5.051975 3.703391 5.302454 1.474573 2.928784 5.250747 4.271994 4.422796 2.534158 6.485480 4.836136 6.871784 6.159814 2.505663 0.000000 2.064312 2.603934 3.251120 3.304047 2.739044 1.100497 3.799000 3.311989 2.144702 2.212415 5.210191 4.480837 6.023376 5.725402 4.156605 2.721996 0.000000 3.810936 2.545920 3.825231 1.023552 5.466064 3.392239 2.116370 3.357179 2.057771 4.110029 2.695635 4.557430 4.091674 4.847064 6.466064 6.259918 4.149551 0.000000 4.625819 4.946594 4.876812 2.724021 6.483763 4.865614 2.174887 3.438360 4.092849 5.285126 1.096427 3.931566 2.182518 3.447033 7.292402 7.317369 5.844117 2.517506 0.000000 2.638217 6.133728 5.083567 4.593477 4.593377 4.024530 3.440955 2.159188 4.911275 4.421244 3.929135 1.094234 3.452300 2.194930 5.559179 4.502565 4.626584 5.490007 5.025510 0.000000 4.774005 6.404745 3.531911 6.235230 2.131497 4.504742 5.974880 5.240485 5.694872 3.182159 6.844499 5.522475 7.062268 6.463363 1.106417 2.820371 4.854697 7.077854 7.577293 5.325077 0.000000 5.221909 5.961391 3.586774 6.455039 2.128204 4.496787 6.579712 5.989941 5.586698 3.199815 7.642849 6.603668 8.134433 7.671197 1.106518 2.759635 4.545704 7.228418 8.268602 6.478112 1.798971 0.000000 4.780091 5.360802 2.293585 5.432257 2.100236 4.044768 5.490781 5.165633 4.848835 2.494801 6.366503 5.803306 6.893958 6.645914 1.100226 3.423907 4.507977 6.112216 6.886383 5.930079 1.800209 1.801561 0.000000 3.821354 6.103689 4.393660 6.136235 2.110464 3.877406 5.885534 4.781756 5.390355 3.340036 7.006251 5.055815 7.197057 6.332453 2.626920 1.105087 3.775809 7.116765 7.902287 4.539213 2.506348 2.859692 3.668920 0.000000 2.363762 4.774349 3.960145 4.835837 2.134302 2.513790 4.703673 3.608221 4.038667 2.704238 5.965106 4.161954 6.316734 5.551402 3.418462 1.099140 2.255216 5.827914 6.849681 3.792173 3.673646 3.815102 4.214816 1.775815 0.000000 3.916647 5.191612 4.257857 5.884647 2.143729 3.435366 6.043816 5.160873 4.813333 3.133787 7.347283 5.839823 7.841880 7.184693 2.954857 1.108264 2.910681 6.786754 8.119300 5.519371 3.449467 2.794729 3.869288 1.791202 1.805285 0.000000 5.322428 6.974126 6.206071 4.645017 7.283938 6.115301 3.434896 3.906918 5.885287 6.414186 2.172275 3.443072 1.094682 2.180623 7.988643 7.921802 7.099690 4.810679 2.507329 4.361813 7.926299 9.065442 7.736926 8.204439 7.391473 8.906191 0.000000 4.602655 7.441644 6.300521 5.339507 6.537134 5.812092 3.925369 3.424837 6.200795 6.090264 3.443979 2.175052 2.181796 1.094606 7.269770 6.801283 6.646048 5.928133 4.352704 2.529288 6.960034 8.317403 7.342231 6.820318 6.203023 7.858630 2.515960 0.000000 C11H12N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,6,9,10,4,5,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s1;s4;s1s7;s2s4s6;s3s5s6;s7;s8;s11;s12s13;s5;s5;s6;s4;s11;s12;s15;s15;s15;s16;s16;s16;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7986344 0.4178579 0.3369525 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= 7260 NPrTT= 37500 LenC2= 6721 LenP2D= 22664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.62D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.267103360237 -759.945736077382 0.321367282855 -760.499334541319 -0.553598463937 -760.571317901643 -0.071983360324 -760.593352684849 -0.022034783205 -760.600107674996 -0.006754990147 -760.600763942235 -0.000656267240 -760.600859211574 -0.000095269339 -760.600870026396 -0.000010814822 -760.600858767915 0.000011258481 -760.600858245949 0.000000521967 -760.600859242895 -0.000000996946 -760.600859307362 -0.000000064467 -760.600859386102 -0.000000078740 -760.600859391093 -0.000000004992 -760.600859391251 -0.000000000157 -760.600859391297 -0.000000000047 -760.600859391314 -0.000000000016 -760.600859391 18 7.570429519363e+02 -3.985275965869e+03 1.362998000305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 3.12D+02 7.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 9.24D+01 1.53D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 3.67D-01 9.19D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 1.42D-04 9.65D-04. 63 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 3.74D-08 2.41D-05. 8 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 6.69D-12 2.92D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.52D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.630 -15.370 151.884 23.739 8.822 98.312 297.636 -46.846 315.251 74.690 37.616 190.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.600S 2017-11-18T20:03:07.000+01:00 -18.81250 -18.75006 -18.73964 -14.05274 -14.04780 -10.01878 -10.00833 -9.98612 -9.97487 -9.96614 -9.94162 -9.93044 -9.92086 -9.91714 -9.91496 -9.91465 -0.99410 -0.96041 -0.95137 -0.87656 -0.86415 -0.78508 -0.71572 -0.69136 -0.67251 -0.66517 -0.64024 -0.59500 -0.57854 -0.53186 -0.51724 -0.49946 -0.48422 -0.47273 -0.44009 -0.43422 -0.43059 -0.41789 -0.40252 -0.40040 -0.39028 -0.37413 -0.37056 -0.36636 -0.36282 -0.35665 -0.34242 -0.33883 -0.33355 -0.32779 -0.30755 -0.29179 -0.27771 -0.22886 -0.21801 -0.21381 -0.20865 -0.19361 -0.06615 -0.04646 -0.04206 -0.01511 0.04692 0.06913 0.07040 0.08216 0.08712 0.09296 0.09936 0.11634 0.12178 0.12484 0.12693 0.13483 0.15086 0.15455 0.15662 0.16404 0.17246 0.17499 0.19067 0.20260 0.20530 0.21414 0.22458 0.22766 0.23478 0.25966 0.26257 0.26629 0.27517 0.28243 0.28875 0.29885 0.30797 0.30994 0.32387 0.33060 0.33498 0.35247 0.35721 0.36161 0.36637 0.37869 0.38311 0.38890 0.39521 0.40343 0.41407 0.42074 0.42711 0.44162 0.45523 0.48106 0.48297 0.48782 0.49438 0.50214 0.52197 0.53773 0.56850 0.59368 0.60559 0.61112 0.61612 0.63187 0.65740 0.66445 0.68185 0.69227 0.73264 0.75766 0.78920 0.80868 0.82732 0.84272 0.85771 0.86820 0.88463 0.89469 0.91707 0.92487 0.92780 0.95083 0.96472 0.97402 0.99524 1.02182 1.03633 1.04846 1.06860 1.09265 1.12092 1.12596 1.14201 1.15835 1.16518 1.17969 1.19508 1.24296 1.27950 1.31349 1.42728 1.44596 1.49353 1.67453 1.71649 1.79899 22.25281 22.40063 22.50396 22.52479 22.52969 22.56281 22.57042 22.58900 22.62956 22.65592 22.76177 31.48407 31.50952 41.53568 41.55186 41.57632 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.269838 -0.222036 -0.261859 -0.405017 -0.118247 -0.312243 0.371980 0.218565 0.104608 0.279598 -0.376231 -0.346231 -0.218783 -0.225457 -0.621072 -0.642221 0.274386 0.330429 0.232137 0.247595 0.228571 0.227548 0.284105 0.230891 0.289092 0.237002 0.230531 0.232196 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 N N C C C C C C C C C C C -0.269838 -0.222036 -0.261859 -0.074588 -0.118247 -0.037857 0.371980 0.218565 0.104608 0.279598 -0.144094 -0.098636 0.011748 0.006740 0.119152 0.114764 0.00000 5.27770668e-02 -1.64720464e+00 -4.08376493e-01 1.71629987e+02 -1.53698174e+01 1.51884111e+02 2.37393224e+01 8.82222565e+00 9.83124740e+01 -8.5679 -0.0002 0.0008 0.0009 1.9325 3.8446 33.2274 50.1125 82.9011 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 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 33.1366 50.0930 82.9008 97.8863 117.7746 124.7142 139.4370 187.5598 224.1309 241.0930 274.5178 304.1534 326.4336 361.5041 419.9260 426.4221 451.4381 491.0881 501.6285 518.2477 551.0258 574.9097 619.8441 656.9220 680.2424 711.8767 723.4027 754.8477 757.9001 838.2297 849.8510 877.8417 910.4867 928.2670 961.4640 969.0113 970.1508 1028.4261 1057.3315 1091.5127 1102.9724 1133.7166 1141.0526 1167.9985 1178.3573 1237.2892 1241.4635 1262.5324 1269.2720 1305.0688 1341.9508 1371.6982 1384.7338 1414.5184 1415.1328 1441.0610 1468.0172 1469.4604 1485.5922 1491.8126 1492.5622 1499.9206 1595.2527 1604.2193 1619.6841 1651.2659 2967.2960 2974.8030 3050.1906 3051.9642 3092.5260 3121.8276 3124.2298 3130.0672 3145.1250 3160.8209 3176.1893 3530.1930 4.0105 3.9698 4.2834 2.8123 1.5453 1.2596 3.5315 4.4929 4.7660 2.9267 4.9951 5.2111 5.9929 3.8395 3.1561 5.7345 3.8654 4.9920 6.0947 5.9604 3.8476 6.2453 2.4588 7.0222 2.7016 3.5890 4.3169 1.3141 5.0264 6.0216 1.4580 4.9608 5.4046 1.3857 4.7939 1.3531 3.3932 2.0494 1.4164 1.2275 1.9485 1.7708 1.4254 1.0850 2.3858 3.7922 2.2498 1.4721 1.8336 1.3522 3.1141 3.0301 3.1000 1.2131 2.7887 1.1696 1.1939 1.9967 1.0684 2.3405 1.3391 1.0952 6.5581 6.6621 7.5137 6.6854 1.0398 1.0365 1.0990 1.0998 1.0867 1.0977 1.0975 1.0880 1.0886 1.0940 1.1003 1.0768 0.0026 0.0059 0.0173 0.0159 0.0126 0.0115 0.0405 0.0931 0.1411 0.1002 0.2218 0.2840 0.3763 0.2956 0.3279 0.6144 0.4641 0.7093 0.9036 0.9432 0.6883 1.2162 0.5566 1.7855 0.7365 1.0716 1.3310 0.4412 1.7011 2.4928 0.6204 2.2524 2.6397 0.7035 2.6110 0.7486 1.8817 1.2771 0.9329 0.8617 1.3966 1.3410 1.0935 0.8721 1.9519 3.4205 2.0430 1.3825 1.7405 1.3569 3.3041 3.3591 3.5022 1.4302 3.2903 1.4310 1.5159 2.5403 1.3893 3.0689 1.7576 1.4517 9.8330 10.1016 11.6136 10.7402 5.3941 5.4044 6.0243 6.0357 6.1234 6.3031 6.3117 6.2802 6.3446 6.4398 6.5400 7.9065 3.7725 2.0140 4.2209 0.3964 0.1102 0.0272 0.3285 1.1021 5.0370 1.5122 6.2605 4.2810 7.0900 18.0653 2.8276 2.9092 7.2498 3.0487 16.5566 22.0730 2.4752 0.8114 26.7333 18.5029 33.5724 17.6291 1.1330 128.2488 22.2673 1.2003 0.8145 7.5444 24.6868 4.9331 11.5588 2.3173 53.8342 13.0998 8.8874 1.7906 65.2220 68.9519 6.9212 2.8219 44.0461 34.2412 2.5644 9.3802 8.6916 8.2566 148.2280 32.8705 27.8556 31.1853 6.4675 2.4033 12.7181 3.1176 9.5103 87.0475 88.8475 7.4900 253.7865 29.1478 55.6845 468.0676 44.0707 85.9416 50.5050 4.0132 8.7076 1.7200 3.3259 5.7341 6.6813 17.5587 13.8835 34.8120 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.09 0.07 -0.05 -0.07 0.02 0.06 -0.15 0.03 0.00 -0.01 -0.02 -0.12 0.06 -0.02 0.01 -0.07 0.02 0.05 0.01 -0.02 0.05 -0.03 0.04 -0.01 -0.06 0.01 -0.01 -0.05 0.01 0.08 0.07 -0.06 0.09 -0.01 0.06 0.12 0.09 -0.05 0.12 0.05 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