Gaussian 09 GINC-KIMIK2026 CBGUSER 000222966 EM64L-G09RevD.01 4-Dec-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 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,8,12,9,14,7,13,6,5,11,10,4,3,2,1/CRV:3.3,4.3,6.2,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:28OON1N1CC3C3C3CC3C3C3C2C2CCHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s7;s2s10;s8s11;s3s5;s4s9;s1;s2;s5;s7;s8;s9;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1485.inp" -scrdir="/scratch/" chk=000222966.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 000222966 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 14 14 12 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 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 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 2 2 0 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 15 15 15 16 16 16 10 15 11 16 13 14 6 9 13 17 7 8 10 18 12 19 14 20 21 11 12 22 23 24 25 26 27 28 1.3723 1.4507 1.383 1.449 1.1545 1.1551 1.5169 1.5503 1.4649 1.1306 1.4036 1.3957 1.3992 1.0909 1.402 1.0892 1.4521 1.1176 1.1172 1.4265 1.3937 1.0876 1.0952 1.0949 1.0963 1.0939 1.0937 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 6 9 9 13 5 5 7 6 6 10 6 6 12 5 5 5 14 14 20 1 1 7 2 2 10 8 8 11 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 15 16 9 13 17 13 17 17 7 8 8 10 18 18 12 19 19 14 20 21 20 21 21 7 11 11 10 12 12 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 118.2926 117.3959 110.9734 111.108 109.3207 109.2735 108.6621 107.4047 118.7071 121.104 120.1832 119.9585 121.6248 118.4158 120.3816 120.6373 118.9793 111.3356 110.041 110.2613 109.8124 109.5907 105.6432 112.6918 127.6453 119.6615 115.1367 125.1143 119.749 120.0653 119.0065 120.9279 109.9882 110.1368 101.6711 111.1854 111.7693 111.7051 110.4142 110.4093 101.5518 112.0585 110.9629 110.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 3 4 3 4 13 14 13 14 5 9 5 9 19 1 19 1 -1 -1 -2 -2 180.4858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.519 179.8362 179.9476 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 15 15 10 10 10 16 16 11 11 11 9 9 13 13 17 17 6 6 6 13 13 13 17 17 17 5 5 8 8 5 5 7 7 6 6 18 18 6 6 19 19 1 1 7 7 2 2 10 10 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 15 15 15 11 11 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 7 11 23 24 25 10 12 26 27 28 7 8 7 8 7 8 14 20 21 14 20 21 14 20 21 10 18 10 18 12 19 12 19 1 11 1 11 11 22 11 22 2 12 2 12 8 22 8 22 177.4704 -2.9739 62.847 -60.0385 -178.5911 -179.8804 0.1309 62.0869 -62.3877 179.8425 -101.272 77.8648 136.9317 -43.9314 18.5653 -162.2979 72.3006 -49.6926 -165.8358 -164.8372 73.1696 -42.9735 -47.9288 -169.922 73.9349 179.5049 -0.1436 0.3599 -179.2886 -179.4181 1.0821 -0.2939 -179.7937 179.383 -0.2121 -0.9573 179.4476 0.0792 -179.7376 179.5872 -0.2296 0.4818 -179.5289 -179.99 -0.0006 -179.9442 -0.1309 0.0676 179.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 168 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= 6606 LenP2D= 22192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.52D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00226 0.00292 0.00469 0.01044 0.01516 0.01872 0.01954 0.02002 0.02016 0.02076 0.02092 0.02113 0.02127 0.02227 0.05061 0.05255 0.05402 0.05829 0.07414 0.07630 0.08167 0.08605 0.09873 0.10016 0.10091 0.10621 0.10774 0.14607 0.15833 0.15916 0.15984 0.16002 0.16034 0.16067 0.16108 0.16159 0.16416 0.16614 0.18156 0.22334 0.22550 0.23031 0.23580 0.24166 0.24595 0.24797 0.25775 0.27283 0.30565 0.30662 0.31085 0.31866 0.31946 0.33697 0.33937 0.34112 0.34280 0.34378 0.34390 0.34721 0.34911 0.35044 0.35662 0.37004 0.37813 0.38163 0.38827 0.41584 0.43807 0.45055 0.45470 0.46293 0.48351 0.53312 0.58574 1.17832 1.31287 RFO step: Lambda=-3.30379693D-08. 1 2 0.00022552 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.64738 2.79626 2.65111 2.77174 2.25420 2.25395 2.89822 2.98401 2.79361 2.09212 2.67213 2.66983 2.66482 2.06995 2.66656 2.07114 2.77951 2.08820 2.09045 2.70548 2.67434 2.06666 2.08160 2.09145 2.07922 2.09127 2.09207 2.07808 2.06432 2.05355 1.96262 1.95870 1.90209 1.88501 1.87878 1.87292 2.08285 2.12066 2.07862 2.11966 2.12078 2.04273 2.09912 2.10096 2.08280 1.95655 1.90463 1.91554 1.90664 1.89970 1.87918 2.03265 2.16776 2.07968 2.03442 2.16597 2.08250 2.10661 2.07917 2.09718 1.93781 1.92226 1.82628 1.92470 1.93383 1.91685 1.93918 1.94354 1.83234 1.91684 1.91521 1.91505 3.14408 3.14630 3.15576 3.15077 2.29381 -0.93323 1.09707 -1.03992 -3.09907 -3.07756 0.03744 1.03889 -1.10391 3.10805 -1.63615 1.45554 2.51754 -0.67395 0.44556 -2.74594 1.12193 -0.99260 -3.04801 -2.99050 1.17817 -0.87725 -0.97333 -3.08785 1.13991 3.09806 -0.03923 0.00516 -3.13214 -3.10110 0.06749 -0.00929 -3.12388 3.07043 0.00974 -0.07528 -3.13596 -0.00165 -3.12082 3.11322 -0.00595 0.04188 -3.07446 3.09588 -0.02046 -3.09771 0.02123 0.01661 3.13555 0.00005 0.00001 -0.00005 0.00003 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00006 0.00002 0.00010 0.00001 0.00011 0.00018 0.00072 0.00072 0.00071 -0.00013 -0.00018 0.00022 0.00022 0.00022 0.00034 0.00034 0.00036 0.00036 0.00037 0.00037 0.00018 0.00015 0.00014 0.00015 0.00012 0.00012 0.00015 0.00012 0.00011 -0.00004 -0.00004 -0.00004 -0.00005 0.00003 0.00004 0.00003 0.00004 0.00007 0.00001 0.00008 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00009 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00011 0.00006 -0.00010 0.00009 0.00001 0.00002 0.00004 -0.00008 0.00000 0.00000 0.00008 -0.00006 -0.00007 -0.00001 0.00005 0.00000 0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00014 -0.00007 -0.00002 -0.00004 -0.00005 0.00002 0.00008 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00005 -0.00005 0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00008 -0.00013 0.00004 -0.00001 0.00005 -0.00004 0.00002 -0.00005 0.00004 -0.00001 -0.00005 0.00001 0.00006 -0.00005 0.00004 -0.00014 0.00003 -0.00003 0.00003 0.00008 0.00003 -0.00002 0.00009 -0.00003 -0.00010 -0.00050 -0.00073 -0.00076 -0.00079 -0.00082 -0.00026 -0.00003 -0.00024 -0.00021 -0.00024 -0.00033 -0.00038 -0.00032 -0.00037 -0.00029 -0.00033 -0.00015 -0.00012 -0.00014 -0.00020 -0.00018 -0.00019 -0.00012 -0.00009 -0.00011 0.00008 -0.00005 0.00013 -0.00001 -0.00013 -0.00004 -0.00018 -0.00009 -0.00023 0.00000 -0.00010 0.00013 0.00009 0.00016 0.00001 0.00007 0.00038 0.00016 0.00014 -0.00008 -0.00020 -0.00027 0.00004 -0.00003 0.00012 0.00006 -0.00013 0.00012 0.00001 0.00001 0.00008 -0.00010 -0.00002 0.00000 0.00011 -0.00009 -0.00011 -0.00001 0.00008 0.00000 0.00003 0.00000 0.00000 0.00009 -0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00015 -0.00008 -0.00003 -0.00006 -0.00004 0.00002 0.00010 0.00001 -0.00005 0.00004 0.00001 -0.00004 -0.00006 0.00010 0.00000 0.00005 -0.00006 0.00008 0.00000 0.00001 -0.00004 -0.00007 0.00001 0.00011 -0.00018 0.00006 -0.00004 0.00009 -0.00005 0.00001 -0.00008 0.00006 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00005 -0.00015 0.00000 -0.00005 0.00005 0.00009 0.00006 0.00003 0.00012 0.00007 -0.00009 -0.00038 -0.00055 -0.00004 -0.00007 -0.00011 -0.00039 -0.00021 -0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00008 0.00004 0.00003 0.00003 0.00000 -0.00005 -0.00005 -0.00007 0.00003 0.00003 0.00000 0.00004 -0.00010 0.00009 -0.00005 -0.00009 0.00000 -0.00014 -0.00005 -0.00016 0.00001 -0.00002 0.00015 0.00010 0.00017 0.00001 0.00007 0.00029 0.00011 0.00012 -0.00006 -0.00019 -0.00026 0.00000 -0.00007 2.64750 2.79632 2.65098 2.77186 2.25421 2.25397 2.89830 2.98390 2.79359 2.09212 2.67224 2.66974 2.66471 2.06994 2.66664 2.07114 2.77955 2.08821 2.09045 2.70556 2.67428 2.06667 2.08161 2.09143 2.07923 2.09126 2.09205 2.07807 2.06417 2.05347 1.96259 1.95864 1.90205 1.88503 1.87888 1.87293 2.08280 2.12070 2.07863 2.11963 2.12072 2.04283 2.09912 2.10101 2.08274 1.95662 1.90463 1.91555 1.90660 1.89963 1.87919 2.03276 2.16758 2.07974 2.03438 2.16605 2.08245 2.10662 2.07910 2.09725 1.93778 1.92223 1.82626 1.92475 1.93380 1.91690 1.93903 1.94355 1.83229 1.91689 1.91530 1.91510 3.14411 3.14641 3.15583 3.15068 2.29342 -0.93378 1.09702 -1.03999 -3.09918 -3.07795 0.03724 1.03886 -1.10390 3.10802 -1.63615 1.45550 2.51757 -0.67396 0.44564 -2.74590 1.12195 -0.99257 -3.04801 -2.99055 1.17811 -0.87732 -0.97331 -3.08783 1.13992 3.09811 -0.03933 0.00524 -3.13219 -3.10120 0.06749 -0.00943 -3.12393 3.07027 0.00976 -0.07530 -3.13581 -0.00155 -3.12065 3.11323 -0.00587 0.04217 -3.07435 3.09600 -0.02052 -3.09790 0.02097 0.01661 3.13548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.000936 0.000226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.662499e-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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 15 15 15 16 16 16 10 15 11 16 13 14 6 9 13 17 7 8 10 18 12 19 14 20 21 11 12 22 23 24 25 26 27 28 1.4009 1.4797 1.4029 1.4667 1.1929 1.1927 1.5337 1.5791 1.4783 1.1071 1.414 1.4128 1.4102 1.0954 1.4111 1.096 1.4709 1.105 1.1062 1.4317 1.4152 1.0936 1.1015 1.1067 1.1003 1.1067 1.1071 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 6 6 6 9 9 13 5 5 7 6 6 10 6 6 12 5 5 5 14 14 20 1 1 7 2 2 10 8 8 11 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 15 16 9 13 17 13 17 17 7 8 8 10 18 18 12 19 19 14 20 21 20 21 21 7 11 11 10 12 12 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 118.2768 117.6599 112.4496 112.2254 108.9816 108.0032 107.6459 107.3106 119.3386 121.5046 119.0961 121.4477 121.5119 117.04 120.2704 120.3762 119.3355 112.1018 109.1271 109.7522 109.2424 108.8447 107.6692 116.4625 124.2033 119.1569 116.5636 124.1007 119.3185 120.6997 119.1279 120.1598 111.0282 110.1372 104.6382 110.2769 110.8005 109.8276 111.1068 111.3569 104.9855 109.8269 109.7332 109.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 3 4 3 13 14 13 5 9 5 19 1 19 -1 -1 -2 180.1425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2695 180.8118 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 15 15 10 10 10 16 16 11 11 11 9 9 13 13 17 17 6 6 6 13 13 13 17 17 17 5 5 8 8 5 5 7 7 6 6 18 18 6 6 19 19 1 1 7 7 2 2 10 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 10 10 15 15 15 11 11 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 7 11 23 24 25 10 12 26 27 28 7 8 7 8 7 8 14 20 21 14 20 21 14 20 21 10 18 10 18 12 19 12 19 1 11 1 11 11 22 11 22 2 12 2 12 8 22 8 131.4254 -53.4701 62.8573 -59.5831 -177.5636 -176.331 2.1453 59.5238 -63.2495 178.0779 -93.7446 83.3964 144.2442 -38.6148 25.5284 -157.3305 64.2816 -56.8715 -174.6383 -171.3429 67.504 -50.2628 -55.7678 -176.9209 65.3123 177.5059 -2.2478 0.2955 -179.4583 -177.68 3.8671 -0.5322 -178.9852 175.9226 0.5583 -4.3131 -179.6773 -0.0944 -178.8098 178.3746 -0.3408 2.3995 -176.1535 177.3807 -1.1724 -177.4855 1.2166 0.9515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:16,15,8,12,9,14,7,13,6,5,11,10,4,3,2,1/CRV:3.3,4.3,6.2,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:28OON1N1CC3C3C3CC3C3C3C2C2CCHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s7;s2s10;s8s11;s3s5;s4s9;s1;s2;s5;s7;s8;s9;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856942 0.000000 6.843038 7.136707 0.000000 5.310610 6.802241 5.910448 0.000000 4.815302 5.701433 2.619335 3.488448 0.000000 3.615939 4.185578 3.470068 3.888063 1.516892 0.000000 2.307041 3.662620 4.659813 3.884779 2.513223 1.403570 0.000000 4.168653 3.722740 3.654692 4.863407 2.536978 1.395684 2.426464 0.000000 5.619764 6.421384 3.457656 2.607131 1.550338 2.527452 3.442130 3.255176 0.000000 1.372321 2.371408 5.716271 4.866236 3.805136 2.426747 1.399181 2.804004 4.642310 0.000000 2.511862 1.382989 5.828751 5.693182 4.322885 2.806124 2.442960 2.421947 5.082988 1.426494 0.000000 3.743449 2.464199 4.931490 5.684507 3.825481 2.427549 2.810454 1.402042 4.508442 2.439284 1.393658 0.000000 5.891584 6.409700 1.154470 4.817678 1.464890 2.459132 3.637587 2.931056 2.459413 4.790751 5.051487 4.280920 0.000000 5.287821 6.503430 4.802593 1.155064 2.479971 3.089262 3.455131 4.019922 1.452093 4.583392 5.269481 5.028075 3.730517 0.000000 1.450708 2.541906 8.072097 6.524939 6.160352 4.844900 3.653931 5.110330 6.917756 2.423846 2.935572 4.325462 7.173640 6.569810 0.000000 4.305759 1.448994 7.672977 7.842287 6.573639 5.081374 4.861404 4.256533 7.217850 3.701090 2.420003 2.855129 7.087281 7.455714 3.870258 0.000000 4.731560 6.141143 3.144627 3.431310 1.130573 2.171166 2.596829 3.437711 2.191682 3.987232 4.810437 4.586586 2.101161 2.644033 6.157777 7.174617 0.000000 2.466891 4.515607 5.020857 3.563740 2.733833 2.183032 1.090851 3.424497 3.598553 2.144829 3.423738 3.901055 3.963350 3.330998 3.916337 5.810719 2.361840 0.000000 5.257398 4.609372 3.182337 5.291279 2.758259 2.164197 3.417753 1.089224 3.265263 3.893176 3.401091 2.152187 2.701296 4.314733 6.180338 4.898546 3.813463 4.333892 0.000000 5.876899 6.188226 3.684258 3.165257 2.200058 2.704917 3.785365 2.938557 1.117642 4.763105 4.901202 4.122255 2.831088 2.111362 7.045543 6.794733 3.119598 4.204800 2.735708 0.000000 6.648448 7.494490 3.357158 3.159086 2.202569 3.483476 4.436111 4.160855 1.117203 5.695643 6.140586 5.486484 2.598048 2.108226 7.981145 8.255124 2.628656 4.481274 3.971805 1.780631 0.000000 4.661304 2.755284 5.417610 6.568028 4.686911 3.404337 3.897822 2.151123 5.262677 3.434108 2.164049 1.087570 4.935636 5.880003 5.019970 2.554405 5.539840 4.988516 2.457140 4.702474 6.178275 0.000000 2.095306 2.275517 8.085947 7.315739 6.466998 5.090572 4.032702 5.180110 7.382151 2.740914 2.913822 4.259359 7.300033 7.224417 1.095228 3.446737 6.515710 4.427940 6.207479 7.467371 8.428952 4.826141 0.000000 2.096885 2.315333 8.409065 6.479640 6.420164 5.055186 3.997529 5.153340 6.977477 2.723422 2.913738 4.248253 7.483113 6.573123 1.094878 3.489352 6.556719 4.384158 6.181408 6.963649 8.078198 4.824319 1.806929 0.000000 1.987410 3.629543 8.794677 6.850616 6.788948 5.597841 4.289649 6.037994 7.531499 3.256168 3.985640 5.362513 7.865939 7.036532 1.096269 4.918978 6.626808 4.291298 7.122430 7.771220 8.562336 6.100154 1.814362 1.813384 0.000000 4.790056 2.098046 7.301969 8.296397 6.566778 5.127833 5.079755 4.182131 7.350869 4.055134 2.732340 2.843983 6.861748 7.779844 4.499076 1.093854 7.198553 6.069838 4.695059 6.929188 8.324095 2.360232 3.898587 4.329374 5.547103 0.000000 4.795406 2.097890 7.709535 7.608895 6.568311 5.132705 5.082817 4.185722 6.992912 4.057579 2.734348 2.846367 7.106711 7.223067 4.481159 1.093728 7.282721 6.070184 4.701096 6.429834 8.020722 2.363191 4.272355 3.904645 5.531164 1.814212 0.000000 4.663842 1.985409 8.710670 8.609106 7.538566 6.028384 5.637582 5.304149 8.189571 4.355135 3.258805 3.910470 8.107768 8.320831 3.887510 1.097805 8.064701 6.499913 5.986669 7.800865 9.248870 3.650751 3.379189 3.443753 4.822863 1.805803 1.805852 0.000000 0.8002342 0.3215715 0.2668503 -9.97680 -9.97190 -9.96720 -9.96314 -9.95332 -9.95305 -9.93674 -9.92832 -9.91831 -9.91263 -9.90990 -1.00223 -0.97948 -0.86646 -0.86167 -0.80821 -0.77267 -0.70781 -0.70335 -0.67508 -0.64447 -0.62318 -0.57159 -0.54970 -0.50453 -0.49724 -0.47645 -0.46503 -0.44966 -0.44489 -0.43997 -0.41535 -0.41254 -0.41150 -0.40065 -0.39084 -0.37169 -0.35778 -0.35458 -0.34054 -0.32380 -0.31317 -0.31159 -0.30854 -0.30575 -0.30426 -0.30107 -0.29951 -0.28217 -0.27279 -0.22469 -0.18505 -0.04492 -0.04190 -0.02327 -0.01782 -0.00308 0.00267 0.02443 0.06026 0.07302 0.07802 0.08192 0.08790 0.09491 0.10148 0.11192 0.12762 0.13498 0.14639 0.15104 0.15852 0.16043 0.16772 0.18166 0.18531 0.18671 0.19410 0.20058 0.21037 0.21684 0.23519 0.24387 0.24648 0.25426 0.26156 0.27151 0.28268 0.28855 0.29652 0.30298 0.31306 0.31764 0.31878 0.33659 0.33922 0.34799 0.34920 0.36707 0.37151 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80620 -18.79458 -14.02008 -14.01868 -9.97682 -9.97680 -9.97190 -9.96720 -9.96314 -9.95332 -9.95305 -9.93674 -9.92832 -9.91831 -9.91263 -9.90990 -1.00223 -0.97948 -0.86646 -0.86167 -0.80821 -0.77267 -0.70781 -0.70335 -0.67508 -0.64447 -0.62318 -0.57159 -0.54970 -0.50453 -0.49724 -0.47645 -0.46503 -0.44966 -0.44489 -0.43997 -0.41535 -0.41254 -0.41150 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0.55764 0.48536 -0.34423 -0.24309 -0.34467 0.03139 -0.34880 -0.34448 -0.13359 0.39891 -0.31011 -0.20480 -0.15116 -0.28075 0.03238 -0.21845 0.33114 0.00459 -0.79216 -0.35573 -0.77730 -0.32318 0.95058 -0.34286 0.45317 -0.09670 -0.28444 0.40715 -0.19134 0.53100 -0.49603 0.03816 -1.34901 -0.78090 -0.00816 -0.87584 0.11018 -1.59549 -0.45984 0.07932 0.58750 1.40671 0.38144 -0.29575 -0.07460 0.01924 -0.04890 0.09629 -0.21127 -0.17415 -0.02493 -0.02169 -0.12152 0.01457 -0.01649 0.04069 0.01448 0.02165 -0.00437 0.01283 0.05466 0.05764 0.00385 -0.00398 -0.00733 -0.00020 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 0.85938 0.94415 0.89266 1.03563 1.18739 1.22767 0.18590 0.37347 0.41508 1.13227 0.85939 0.94045 0.89840 1.03599 1.21474 1.20413 0.24111 0.38981 0.37403 1.16035 0.82965 0.94782 0.72961 0.86275 1.05659 0.82707 0.20095 0.15264 0.20122 1.16036 0.82964 0.94871 0.72978 0.83311 1.08795 0.82288 0.20654 0.15179 0.20731 1.17426 0.81401 0.72511 0.65893 0.89879 0.84845 0.91245 0.02813 0.07455 0.13738 1.17431 0.81399 0.75090 0.36522 0.87066 0.88206 0.86413 -0.16318 -0.07945 -0.06023 1.17430 0.81397 0.74749 0.56909 0.90667 0.87769 0.86386 0.16569 0.20535 0.23976 1.17429 0.81400 0.74384 0.56571 0.91915 0.87410 0.85413 0.13835 0.17327 0.17295 1.17424 0.81418 0.72701 0.66363 0.93827 0.83936 0.91667 0.18061 0.07527 0.14329 1.17436 0.81389 0.77220 0.30274 0.91319 0.81403 0.83904 -0.03069 0.08517 0.10094 1.17435 0.81395 0.76925 0.29857 0.77116 0.90882 0.89086 -0.03197 0.09798 0.09407 1.17427 0.81407 0.74595 0.52214 0.92178 0.87080 0.86503 0.03186 0.18247 0.21067 1.17458 0.81361 0.77995 0.32662 0.81474 0.93839 0.79776 0.21365 0.14473 0.22403 1.17458 0.81379 0.78324 0.29312 0.79977 0.95541 0.79649 0.20041 0.11573 0.21150 1.17434 0.81419 0.75438 0.67413 0.68775 0.97593 0.98002 0.05766 0.19129 0.19230 1.17433 0.81426 0.75142 0.68274 0.91803 0.87427 0.85698 0.19498 0.14059 0.12957 0.49766 0.22528 0.51214 0.22033 0.51727 0.23744 0.49872 0.22854 0.49916 0.23113 0.51751 0.23567 0.51536 0.25113 0.51582 0.25240 0.51757 0.25893 0.51636 0.25377 0.51651 0.25492 0.51429 0.24254 -4.0693 1.4427 2.3730 4.9266 -80.1264 -115.8365 -89.0282 -4.9392 -2.5197 9.2115 14.8707 -20.8395 5.9688 -4.9392 -2.5197 9.2115 -89.5142 41.3601 -2.8705 -95.4315 -7.9659 22.1225 -11.2831 11.7156 4.2655 7.6990 -3450.4240 -1592.4030 -524.1627 -159.7731 57.7543 -41.0778 1.9486 39.1888 -58.0096 -1036.2464 -655.6498 -306.4141 69.9690 29.7279 -36.3340 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 0 204.1405999999999 AuxInfo=1/0/N:16,15,8,12,9,14,7,13,6,5,11,10,4,3,2,1/CRV:3.3,4.3,6.2,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:28OON1N1CC3C3C3CC3C3C3C2C2CCHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s7;s2s10;s8s11;s3s5;s4s9;s1;s2;s5;s7;s8;s9;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848623 0.000000 7.085867 7.299033 0.000000 5.188889 6.706917 6.039669 0.000000 4.930628 5.778801 2.671119 3.571187 0.000000 3.705571 4.246338 3.552009 3.889007 1.533675 0.000000 2.389945 3.703967 4.807547 3.771523 2.544957 1.414033 0.000000 4.233481 3.765223 3.703770 4.894309 2.571535 1.412814 2.436895 0.000000 5.700753 6.529124 3.490735 2.663561 1.579068 2.587513 3.448247 3.382590 0.000000 1.400935 2.411267 5.893709 4.702064 3.855581 2.463472 1.410164 2.836943 4.672786 0.000000 2.503444 1.402904 5.979878 5.583384 4.378666 2.845776 2.450610 2.456218 5.165438 1.431677 0.000000 3.768104 2.489405 5.018716 5.646717 3.865036 2.448893 2.811800 1.411085 4.618978 2.456972 1.415199 0.000000 6.068119 6.524647 1.192870 4.914515 1.478314 2.500551 3.726941 2.960243 2.474233 4.904477 5.151855 4.337472 0.000000 5.256819 6.489231 4.883706 1.192740 2.530736 3.094858 3.377443 4.069866 1.470855 4.494285 5.230556 5.035632 3.785101 0.000000 1.479717 2.931230 8.330310 5.688233 6.086919 4.826573 3.594915 5.170712 6.608717 2.473107 3.116447 4.469356 7.288997 5.968640 0.000000 4.312637 1.466743 7.781006 7.813761 6.645358 5.137339 4.903853 4.289978 7.363661 3.750763 2.455593 2.880412 7.169223 7.494057 4.296109 0.000000 4.868829 6.207006 3.183189 3.572290 1.107101 2.163882 2.641407 3.435404 2.186092 4.040798 4.849683 4.596219 2.094052 2.728374 6.113864 7.222324 0.000000 2.549036 4.552943 5.191357 3.422300 2.767875 2.195098 1.095371 3.442337 3.566652 2.143090 3.426955 3.906649 4.067413 3.225473 3.764592 5.853199 2.436738 0.000000 5.328787 4.653388 3.149707 5.401647 2.793067 2.182496 3.435714 1.096002 3.445345 3.932774 3.442370 2.169738 2.683675 4.431728 6.247177 4.928477 3.799169 4.360737 0.000000 6.022369 6.382192 3.620162 3.205812 2.204097 2.804710 3.842175 3.129402 1.105029 4.863600 5.065480 4.312835 2.773815 2.110880 6.807273 7.035999 3.096182 4.216804 2.979852 0.000000 6.682783 7.602098 3.435707 3.193726 2.213108 3.532153 4.407703 4.316169 1.106220 5.699861 6.224560 5.624751 2.645066 2.106716 7.635234 8.418753 2.552796 4.388670 4.212051 1.785180 0.000000 4.673267 2.759754 5.485061 6.562986 4.735367 3.432861 3.905278 2.165534 5.406585 3.452389 2.180366 1.093632 4.986564 5.921081 5.207754 2.552220 5.551059 5.000204 2.480385 4.932217 6.370140 0.000000 2.138384 2.263216 8.646444 6.479239 6.595456 5.200564 4.132164 5.254987 7.162342 2.804746 2.924742 4.292145 7.679320 6.658818 1.101533 3.459890 6.755057 4.529113 6.287858 7.222504 8.229562 4.833063 0.000000 2.131208 3.430703 8.355093 5.004688 5.963580 4.805401 3.661772 5.188399 6.220477 2.770626 3.420235 4.608935 7.260444 5.418336 1.106745 4.718331 6.049783 3.791027 6.222998 6.371073 7.245900 5.358424 1.811974 0.000000 2.055007 3.848797 9.108999 6.258812 6.828974 5.663241 4.332995 6.136177 7.382769 3.338155 4.112192 5.486877 8.056909 6.651532 1.100275 5.178537 6.705596 4.277826 7.226087 7.687585 8.359017 6.239495 1.812394 1.805983 0.000000 4.778780 2.131914 7.375633 8.250968 6.592991 5.140139 5.085286 4.179313 7.467987 4.086607 2.764319 2.854469 6.905085 7.793274 5.041267 1.106655 7.183252 6.073361 4.683834 7.145390 8.467064 2.357663 4.291547 5.552019 5.888359 0.000000 4.861943 2.135332 7.790862 7.657978 6.674111 5.224752 5.167746 4.239480 7.186703 4.144378 2.794649 2.880960 7.188278 7.326079 4.745177 1.107075 7.375654 6.162659 4.745740 6.712044 8.240897 2.344886 3.958626 4.926772 5.718206 1.811461 0.000000 4.726691 2.048107 8.841914 8.613448 7.643968 6.119167 5.730319 5.357353 8.361679 4.457772 3.328985 3.951989 8.216842 8.392440 4.455222 1.099672 8.156979 6.598193 6.025072 8.063058 9.430628 3.646255 3.455923 4.962826 5.192146 1.804370 1.804614 0.000000 0.7537148 0.3300948 0.2588790 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= 179 179 179 179 179 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 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= 6601 LenP2D= 22104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.85D-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= 179 179 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.181206099225 -723.185727489717 -0.004521390493 -723.307813981309 -0.122086491591 -723.355102477756 -0.047288496447 -723.385653605032 -0.030551127276 -723.390581156116 -0.004927551084 -723.390889855011 -0.000308698895 -723.390903483861 -0.000013628850 -723.390905306990 -0.000001823129 -723.390921096133 -0.000015789143 -723.390920769667 0.000000326467 -723.390921300247 -0.000000530580 -723.390921336730 -0.000000036483 -723.390921361857 -0.000000025127 -723.390921362974 -0.000000001117 -723.390921363057 -0.000000000083 -723.390921363066 -0.000000000009 -723.390921363066 0.000000000000 -723.390921363 18 7.206834996642e+02 -3.715799791171e+03 1.257024591778e+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= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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. -1.60099519e+00 5.67585142e-01 9.33592658e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000004917 -0.002656216 -0.002993869 -0.006514106 0.004550847 0.004697203 0.031190199 0.080907247 -0.009365474 -0.012249908 -0.084485469 -0.002849126 0.001713491 -0.004402854 -0.014190534 0.003118676 -0.004651251 -0.009708266 0.005274726 0.005411059 0.003783848 0.001496441 0.006665428 0.007053376 0.015317922 0.009636708 0.011793514 0.012685715 0.001262927 -0.001073721 0.001698856 -0.011088586 -0.009937715 0.003973148 0.005807002 0.005301483 -0.026374358 -0.073200224 0.007211299 0.011720390 0.072381430 0.005189001 -0.006579616 -0.013341295 -0.011474042 -0.009090901 -0.007816750 -0.005375483 -0.001532618 0.006633168 0.012123643 -0.000392958 -0.001526765 -0.001835181 0.002955728 0.003517941 0.001150535 0.000224842 -0.002771482 -0.007037891 -0.005466537 -0.003297337 -0.000614053 -0.002320772 0.002308291 0.002483255 -0.005849511 -0.000920923 -0.000612671 -0.005222170 -0.002179817 0.001507879 -0.007232054 -0.002827946 -0.000503601 -0.000247170 0.008772058 0.001072421 0.001359313 0.002014436 0.008597946 -0.003661684 0.005298375 0.005606223 0.084485469 0.018640156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.407991648297 -723.408098067208 -0.000106418911 -723.408097339401 0.000000727807 -723.408098410135 -0.000001070734 -723.408083661998 0.000014748137 -723.408083539177 0.000000122820 -723.408083788224 -0.000000249047 -723.408083868098 -0.000000079874 -723.408083905291 -0.000000037193 -723.408083907517 -0.000000002226 -723.408083907565 -0.000000000049 -723.408083907566 0.000000000000 -723.408083908 12 7.197901930630e+02 -3.688564777523e+03 1.243982379786e+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= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810090 -18.785189 -14.030454 -14.028122 -9.983299 -9.980475 -9.972513 -9.972098 -9.965400 -9.963635 -9.963229 -9.938941 -9.935965 -9.923035 -9.921191 -9.917732 -0.987543 -0.956782 -0.855649 -0.849903 -0.802931 -0.768560 -0.704770 -0.696714 -0.670866 -0.642454 -0.622866 -0.567508 -0.550170 -0.501873 -0.494313 -0.474283 -0.465795 -0.445426 -0.442831 -0.428958 -0.418540 -0.409217 -0.402363 -0.402226 -0.389345 -0.376852 -0.361496 -0.349325 -0.339656 -0.322147 -0.314061 -0.312109 -0.308194 -0.307182 -0.302493 -0.298781 -0.291799 -0.286430 -0.249507 -0.223372 -0.196734 -0.053685 -0.049556 -0.037745 -0.031371 -0.016652 -0.013099 0.018349 0.052190 0.065314 0.078946 0.079784 0.085163 0.089433 0.096370 0.116943 0.122177 0.133419 0.138274 0.145372 0.154689 0.156584 0.162653 0.173294 0.177350 0.182177 0.185924 0.199470 0.204586 0.213130 0.221811 0.234733 0.245969 0.249229 0.255918 0.268038 0.277058 0.280607 0.287700 0.295311 0.306961 0.307877 0.314864 0.326241 0.334164 0.344479 0.348675 0.363439 0.366009 0.370694 0.387751 0.396379 0.405411 0.409068 0.416499 0.426657 0.437057 0.443587 0.449786 0.463642 0.486101 0.499415 0.510190 0.528381 0.530898 0.567418 0.578382 0.584644 0.603436 0.612149 0.614232 0.637335 0.650756 0.677994 0.680537 0.699739 0.744036 0.763208 0.769877 0.785121 0.802852 0.820685 0.837892 0.860026 0.877182 0.897805 0.907325 0.932105 0.966232 0.979761 0.997104 1.005442 1.020454 1.026994 1.050638 1.061863 1.072201 1.084229 1.106313 1.129266 1.139738 1.168198 1.198437 1.225772 1.284880 1.310128 1.315711 1.341306 1.359959 1.448531 1.740201 1.781675 22.267170 22.425177 22.500629 22.521452 22.522037 22.543496 22.575290 22.609972 22.634302 22.649602 22.715179 22.776890 31.475124 31.478895 41.544662 41.555341 29.116427 29.117226 22.047795 22.047766 15.957553 15.956037 15.955959 15.956922 15.958276 15.948080 15.949678 15.958512 15.955200 15.954307 15.954204 15.953312 2.503617 2.579154 2.127386 2.233116 1.578277 1.576462 1.677548 1.665073 1.600673 1.657682 1.655192 1.452953 1.618522 1.327510 1.371817 1.448279 1.548062 1.447306 1.393758 1.176465 1.317947 1.257737 1.228519 1.179140 1.369886 1.316644 1.430006 1.167660 1.407230 1.709646 1.801542 1.872575 1.761466 1.743081 1.437422 1.542125 1.866364 1.596458 1.896027 1.675575 1.891941 1.705894 1.534453 1.713944 1.724049 1.812851 1.836093 1.974019 1.962896 1.483276 1.474621 1.300943 1.320012 1.432923 1.436041 1.369311 1.300474 1.252880 1.894783 1.697851 1.238204 1.564339 1.725578 1.411979 1.503494 1.295896 1.129451 1.677424 1.210222 1.236242 2.181634 1.163035 1.279787 1.574228 1.389139 1.547741 1.677836 1.612203 2.040094 1.715877 2.053623 1.557823 1.584832 1.428426 1.581781 1.685893 1.573882 1.641065 1.964256 1.915751 1.885752 1.963097 2.122448 1.706464 2.058232 1.659885 1.616631 1.779114 1.594186 1.508944 1.697851 1.738092 1.817851 2.037776 1.999782 1.852503 2.523213 2.923288 2.358060 2.103516 1.919273 1.939367 1.954816 2.244208 2.044242 2.345544 2.562993 2.606249 2.712594 3.301084 3.013241 3.392495 2.847862 2.883266 3.455741 3.032281 3.000046 2.769405 3.012677 3.259177 2.979634 2.882904 3.099019 2.547112 2.699138 2.703646 3.039003 2.655075 2.659097 2.827298 2.735241 2.758813 2.954415 2.862026 2.814894 3.707470 3.177954 3.701307 2.928971 2.988102 5.412384 5.399659 57.410820 57.415145 57.390609 57.393276 57.415094 57.408392 57.409347 57.396666 57.392026 57.382811 57.399672 57.384553 80.060957 80.059929 105.841794 105.841464 7.197901930630D+02 PT4618.300S Mon Dec 4 03:01:40 2017 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.253616 -0.290327 0.031344 0.021927 -0.272062 0.581581 -0.563877 -0.429795 -0.472518 0.215141 0.212965 -0.339036 -0.228065 -0.144034 -0.502001 -0.537173 0.277055 0.267522 0.245288 0.272744 0.269714 0.246823 0.233509 0.231779 0.223508 0.229866 0.228570 0.243166 0.00000 -9.98048 -9.97251 -9.97210 -9.96540 -9.96363 -9.96323 -9.93894 -9.93596 -9.92303 -9.92119 -9.91773 -0.98754 -0.95678 -0.85565 -0.84990 -0.80293 -0.76856 -0.70477 -0.69671 -0.67087 -0.64245 -0.62287 -0.56751 -0.55017 -0.50187 -0.49431 -0.47428 -0.46580 -0.44543 -0.44283 -0.42896 -0.41854 -0.40922 -0.40236 -0.40223 -0.38935 -0.37685 -0.36150 -0.34933 -0.33966 -0.32215 -0.31406 -0.31211 -0.30819 -0.30718 -0.30249 -0.29878 -0.29180 -0.28643 -0.24951 -0.22337 -0.19673 -0.05368 -0.04956 -0.03774 -0.03137 -0.01665 -0.01310 0.01835 0.05219 0.06531 0.07895 0.07978 0.08516 0.08943 0.09637 0.11694 0.12218 0.13342 0.13827 0.14537 0.15469 0.15658 0.16265 0.17329 0.17735 0.18218 0.18592 0.19947 0.20459 0.21313 0.22181 0.23473 0.24597 0.24923 0.25592 0.26804 0.27706 0.28061 0.28770 0.29531 0.30696 0.30788 0.31486 0.32624 0.33416 0.34448 0.34868 0.36344 0.36601 0.37069 0.38775 0.39638 0.40541 0.40907 0.41650 0.42666 0.43706 0.44359 0.44979 0.46364 0.48610 0.49941 0.51019 0.52838 0.53090 0.56742 0.57838 0.58464 0.60344 0.61215 0.61423 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 1.13232 0.85942 0.94171 0.90720 1.15731 1.13669 1.13637 0.30648 0.32021 0.39101 1.13232 0.85937 0.94302 0.90492 1.02509 1.20023 1.20665 0.24389 0.38498 0.37737 1.16045 0.82959 0.95500 0.75508 0.86770 1.01676 0.81954 0.21004 0.16446 0.21854 1.16045 0.82959 0.95506 0.75598 0.83982 1.04401 0.82004 0.21812 0.16418 0.22186 1.17429 0.81402 0.72625 0.65946 0.88748 0.83038 0.92721 0.03330 0.05535 0.15610 1.17435 0.81402 0.74955 0.39178 0.86106 0.87036 0.86733 -0.16002 -0.03075 -0.07902 1.17435 0.81397 0.74913 0.57905 0.90345 0.85933 0.86650 0.15217 0.20201 0.24226 1.17435 0.81399 0.74582 0.58460 0.91762 0.85755 0.84873 0.12741 0.18026 0.16536 1.17427 0.81418 0.72976 0.65646 0.93393 0.82278 0.92577 0.17336 0.06318 0.15647 1.17440 0.81395 0.76652 0.33607 0.89576 0.82528 0.82266 -0.04354 0.11367 0.06976 1.17443 0.81394 0.77090 0.33520 0.75966 0.88518 0.89449 -0.01811 0.09720 0.07196 1.17431 0.81409 0.74609 0.53466 0.91495 0.86000 0.86436 0.02544 0.19843 0.20142 1.17464 0.81366 0.78447 0.35216 0.81168 0.91540 0.77962 0.20888 0.13901 0.22753 1.17465 0.81383 0.78775 0.32202 0.79302 0.92998 0.78215 0.19662 0.11304 0.21434 1.17437 0.81432 0.74876 0.69146 0.84485 0.84893 0.93319 0.13993 0.13520 0.18915 1.17435 0.81430 0.74863 0.68957 0.92232 0.85546 0.85573 0.20393 0.13827 0.13369 0.50608 0.21276 0.51001 0.22550 0.51372 0.24113 0.50300 0.22431 0.50305 0.22554 0.51505 0.24196 0.50932 0.23334 0.51229 0.26900 0.51397 0.25337 0.51102 0.25888 0.51158 0.26509 0.51270 0.23989 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.288740 -0.277847 0.002836 -0.009114 -0.263848 0.541333 -0.542224 -0.415686 -0.450159 0.225459 0.215152 -0.333739 -0.207062 -0.127402 -0.520156 -0.536243 0.281162 0.264487 0.245147 0.272691 0.271407 0.242991 0.257335 0.218706 0.232665 0.230100 0.223335 0.247412 0.00000 -1.18355471e+00 2.79622071e-01 1.11265021e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0083 0.7107 2.8281 4.1896 -82.7708 -111.7490 -90.5247 -7.3693 -6.7488 6.5276 12.2441 -16.7342 4.4901 -7.3693 -6.7488 6.5276 -75.2402 23.7782 3.4637 -100.4028 -27.9874 28.2003 1.2620 10.5021 2.7857 -7.5613 -3457.2473 -1740.0940 -479.1689 -262.1993 -18.2432 -43.9475 -77.5216 13.3562 -113.7675 -1011.0650 -651.8099 -311.7786 27.4567 19.6319 -34.5586 0 -723.4080839 9.255E-9 2.429E-5 9.1031704,-12.4414463,3.3382759,-5.4789117,-5.0175985,4.8531026 C01 [X(C12H12N2O2)] -1.1835547 0.2796221 1.1126502 @ -0.000026050 -0.000016997 -0.000042302 0.000050233 -0.000031637 -0.000041232 0.000010596 0.000012962 -0.000003907 -0.000000877 -0.000020409 0.000003347 0.000039949 -0.000024053 0.000001054 -0.000007045 0.000054383 0.000042879 -0.000064134 -0.000038521 -0.000015546 0.000046190 -0.000022372 -0.000022885 -0.000007961 0.000030755 -0.000011149 0.000092285 0.000012405 0.000021718 -0.000061493 0.000044395 0.000031846 -0.000037423 -0.000023483 -0.000017167 -0.000016224 -0.000017446 0.000000877 -0.000000828 0.000005202 0.000000993 -0.000001043 -0.000015231 0.000025711 -0.000018252 0.000029960 0.000044861 -0.000006252 0.000000869 -0.000002525 0.000005020 0.000005776 0.000001480 -0.000004425 0.000001962 0.000001918 -0.000002018 -0.000002958 -0.000000153 -0.000001918 -0.000005194 -0.000003352 0.000005459 0.000010631 -0.000001490 -0.000004929 0.000004562 0.000001475 -0.000001010 0.000006629 0.000000090 -0.000006686 0.000003278 -0.000001598 0.000011364 -0.000004269 -0.000009106 0.000002254 0.000003215 -0.000002738 0.000005218 -0.000004413 -0.000003100 204.1405999999999 AuxInfo=1/0/N:16,15,8,12,9,14,7,13,6,5,11,10,4,3,2,1/CRV:3.3,4.3,6.2,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:28OON1N1CC3C3C3CC3C3C3C2C2CCHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s7;s2s10;s8s11;s3s5;s4s9;s1;s2;s5;s7;s8;s9;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000222966 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,8,12,9,14,7,13,6,5,11,10,4,3,2,1/CRV:3.3,4.3,6.2,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:28OON1N1CC3C3C3CC3C3C3C2C2CCHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s7;s2s10;s8s11;s3s5;s4s9;s1;s2;s5;s7;s8;s9;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18314.inp" -scrdir="/scratch/" chk=000222966-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 000222966 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 14 14 12 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 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 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 2 2 0 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| 0.000190 0.000055 0.061827 0.014009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.017735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1001.3841028547 184 432 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 204.1405999999999 AuxInfo=1/0/N:16,15,8,12,9,14,7,13,6,5,11,10,4,3,2,1/CRV:3.3,4.3,6.2,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:28OON1N1CC3C3C3CC3C3C3C2C2CCHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s7;s2s10;s8s11;s3s5;s4s9;s1;s2;s5;s7;s8;s9;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848624 0.000000 7.085867 7.299033 0.000000 5.188889 6.706917 6.039669 0.000000 4.930628 5.778801 2.671119 3.571187 0.000000 3.705571 4.246338 3.552010 3.889007 1.533675 0.000000 2.389945 3.703968 4.807547 3.771523 2.544957 1.414032 0.000000 4.233481 3.765223 3.703770 4.894309 2.571535 1.412813 2.436895 0.000000 5.700752 6.529124 3.490736 2.663561 1.579068 2.587513 3.448247 3.382590 0.000000 1.400935 2.411268 5.893709 4.702064 3.855581 2.463471 1.410165 2.836943 4.672786 0.000000 2.503445 1.402904 5.979878 5.583385 4.378666 2.845775 2.450611 2.456217 5.165438 1.431677 0.000000 3.768104 2.489405 5.018715 5.646717 3.865036 2.448893 2.811800 1.411085 4.618978 2.456972 1.415199 0.000000 6.068120 6.524648 1.192870 4.914516 1.478315 2.500552 3.726942 2.960244 2.474234 4.904478 5.151855 4.337472 0.000000 5.256819 6.489231 4.883706 1.192741 2.530736 3.094857 3.377443 4.069866 1.470854 4.494285 5.230556 5.035632 3.785101 0.000000 1.479717 2.931230 8.330310 5.688233 6.086919 4.826573 3.594915 5.170712 6.608716 2.473107 3.116448 4.469357 7.288998 5.968640 0.000000 4.312637 1.466743 7.781006 7.813762 6.645358 5.137338 4.903854 4.289978 7.363661 3.750763 2.455593 2.880413 7.169223 7.494057 4.296110 0.000000 4.868829 6.207007 3.183189 3.572290 1.107102 2.163883 2.641407 3.435404 2.186092 4.040799 4.849684 4.596219 2.094052 2.728374 6.113865 7.222325 0.000000 2.549037 4.552944 5.191357 3.422300 2.767874 2.195098 1.095370 3.442336 3.566651 2.143091 3.426955 3.906649 4.067413 3.225473 3.764593 5.853199 2.436738 0.000000 5.328787 4.653388 3.149707 5.401648 2.793067 2.182496 3.435714 1.096002 3.445345 3.932774 3.442370 2.169737 2.683674 4.431728 6.247177 4.928477 3.799169 4.360736 0.000000 6.022370 6.382193 3.620162 3.205813 2.204097 2.804711 3.842175 3.129403 1.105030 4.863601 5.065481 4.312835 2.773815 2.110880 6.807273 7.035999 3.096183 4.216805 2.979852 0.000000 6.682784 7.602099 3.435707 3.193726 2.213109 3.532154 4.407703 4.316170 1.106221 5.699861 6.224560 5.624752 2.645066 2.106716 7.635235 8.418754 2.552797 4.388670 4.212052 1.785180 0.000000 4.673267 2.759754 5.485061 6.562987 4.735366 3.432861 3.905278 2.165534 5.406585 3.452390 2.180366 1.093632 4.986564 5.921080 5.207755 2.552220 5.551059 5.000204 2.480385 4.932217 6.370140 0.000000 2.138383 2.263217 8.646444 6.479239 6.595456 5.200564 4.132164 5.254987 7.162342 2.804746 2.924742 4.292146 7.679321 6.658818 1.101533 3.459890 6.755058 4.529114 6.287858 7.222504 8.229562 4.833064 0.000000 2.131208 3.430703 8.355093 5.004688 5.963580 4.805401 3.661772 5.188399 6.220477 2.770627 3.420236 4.608936 7.260444 5.418336 1.106745 4.718331 6.049784 3.791028 6.222998 6.371073 7.245900 5.358424 1.811974 0.000000 2.055007 3.848797 9.108999 6.258813 6.828974 5.663240 4.332995 6.136176 7.382768 3.338155 4.112192 5.486877 8.056910 6.651532 1.100276 5.178537 6.705596 4.277826 7.226087 7.687585 8.359017 6.239496 1.812394 1.805983 0.000000 4.778781 2.131914 7.375633 8.250969 6.592992 5.140139 5.085286 4.179314 7.467987 4.086608 2.764319 2.854469 6.905086 7.793274 5.041268 1.106655 7.183253 6.073361 4.683834 7.145391 8.467065 2.357663 4.291547 5.552020 5.888360 0.000000 4.861942 2.135331 7.790862 7.657978 6.674111 5.224751 5.167746 4.239480 7.186703 4.144378 2.794649 2.880960 7.188278 7.326079 4.745177 1.107074 7.375655 6.162659 4.745739 6.712044 8.240897 2.344886 3.958626 4.926772 5.718206 1.811461 0.000000 4.726691 2.048107 8.841914 8.613448 7.643968 6.119167 5.730319 5.357353 8.361679 4.457772 3.328985 3.951989 8.216842 8.392440 4.455222 1.099672 8.156979 6.598193 6.025072 8.063059 9.430629 3.646255 3.455923 4.962826 5.192146 1.804370 1.804614 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:16,15,8,12,9,14,7,13,6,5,11,10,4,3,2,1/CRV:3.3,4.3,6.2,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:28OON1N1CC3C3C3CC3C3C3C2C2CCHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s1s7;s2s10;s8s11;s3s5;s4s9;s1;s2;s5;s7;s8;s9;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7537147 0.3300949 0.2588790 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= 6601 LenP2D= 22104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.85D-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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.215905174050 -723.195782558014 0.020122616036 -723.316335881989 -0.120553323975 -723.359338402443 -0.043002520454 -723.402439456223 -0.043101053780 -723.407761006935 -0.005321550712 -723.408018480582 -0.000257473647 -723.408034081609 -0.000015601028 -723.408038864176 -0.000004782566 -723.408084931466 -0.000046067290 -723.408084611773 0.000000319692 -723.408085180706 -0.000000568933 -723.408085236760 -0.000000056054 -723.408085289948 -0.000000053188 -723.408085293291 -0.000000003342 -723.408085293457 -0.000000000166 -723.408085293509 -0.000000000053 -723.408085293525 -0.000000000016 -723.408085294 18 7.197901478758e+02 -3.688564826849e+03 1.243982490825e+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= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 8.32D-15 1.15D-09 XBig12= 3.20D+02 9.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.56D+02 2.83D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 9.26D-01 9.05D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 5.38D-04 3.07D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 1.14D-07 3.55D-05. 8 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 9.28D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.46D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.272 14.688 155.753 6.560 -10.269 92.321 313.438 51.899 312.347 11.957 -38.143 159.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1503.200S Mon Dec 4 03:08:04 2017 -18.81009 -18.78518 -14.03045 -14.02812 -9.98330 -9.98048 -9.97251 -9.97210 -9.96540 -9.96363 -9.96323 -9.93894 -9.93597 -9.92304 -9.92120 -9.91773 -0.98754 -0.95678 -0.85565 -0.84990 -0.80293 -0.76856 -0.70477 -0.69671 -0.67087 -0.64245 -0.62286 -0.56751 -0.55017 -0.50187 -0.49432 -0.47428 -0.46579 -0.44542 -0.44283 -0.42896 -0.41854 -0.40922 -0.40236 -0.40222 -0.38934 -0.37685 -0.36150 -0.34933 -0.33966 -0.32215 -0.31406 -0.31211 -0.30819 -0.30718 -0.30249 -0.29878 -0.29180 -0.28643 -0.24950 -0.22337 -0.19673 -0.05369 -0.04956 -0.03774 -0.03137 -0.01665 -0.01310 0.01835 0.05220 0.06532 0.07895 0.07978 0.08516 0.08943 0.09637 0.11694 0.12217 0.13342 0.13827 0.14538 0.15469 0.15658 0.16265 0.17328 0.17735 0.18218 0.18592 0.19947 0.20460 0.21314 0.22182 0.23476 0.24596 0.24924 0.25592 0.26804 0.27704 0.28061 0.28770 0.29531 0.30696 0.30788 0.31487 0.32625 0.33419 0.34449 0.34867 0.36343 0.36604 0.37071 0.38776 0.39630 0.40541 0.40905 0.41645 0.42667 0.43708 0.44359 0.44978 0.46364 0.48608 0.49942 0.51021 0.52838 0.53090 0.56743 0.57838 0.58464 0.60346 0.61218 0.61424 0.63737 0.65077 0.67799 0.68056 0.69974 0.74404 0.76321 0.76989 0.78511 0.80284 0.82068 0.83791 0.86003 0.87719 0.89781 0.90732 0.93210 0.96624 0.97978 0.99710 1.00547 1.02046 1.02699 1.05064 1.06185 1.07219 1.08423 1.10633 1.12938 1.13974 1.16821 1.19847 1.22577 1.28489 1.31013 1.31574 1.34133 1.35995 1.44851 1.74021 1.78166 22.26717 22.42518 22.50063 22.52145 22.52204 22.54350 22.57529 22.60997 22.63430 22.64961 22.71518 22.77689 31.47513 31.47890 41.54466 41.55535 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.288781 -0.277887 0.002797 -0.009139 -0.263906 0.541328 -0.542360 -0.415665 -0.450161 0.225638 0.215374 -0.333936 -0.207006 -0.127349 -0.520238 -0.536245 0.281182 0.264513 0.245150 0.272690 0.271405 0.242993 0.257358 0.218719 0.232678 0.230093 0.223340 0.247415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.288781 -0.277887 0.002797 -0.009139 0.017276 0.541328 -0.277847 -0.170515 0.093934 0.225638 0.215374 -0.090943 -0.207006 -0.127349 0.188517 0.164604 0.00000 1.19092763e+00 -6.06965917e-01 9.64597426e-01 1.85272322e+02 1.46883446e+01 1.55752908e+02 6.55991078e+00 -1.02687349e+01 9.23211283e+01 -8.0885 -3.8081 -0.0011 -0.0010 -0.0008 4.4639 19.5317 40.9451 71.6867 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 19.3677 40.9420 71.6812 77.1316 96.5082 114.7186 125.4904 135.0540 158.4278 193.6888 199.9685 235.0061 262.7356 273.0834 312.0727 341.5252 368.7332 371.7531 407.8358 455.8551 481.7879 496.4757 536.0286 586.6600 594.7845 644.4287 713.1027 714.5893 735.7640 804.7251 846.0033 892.4562 923.2456 929.0417 946.5335 955.0092 983.5469 1002.7259 1022.4590 1110.8205 1111.6198 1114.4763 1145.6060 1157.4185 1171.9877 1181.1822 1210.0991 1255.4506 1257.4329 1280.0007 1280.6299 1319.7834 1384.3668 1407.1601 1432.9084 1440.5305 1443.6882 1458.5327 1467.8045 1472.7234 1480.9727 1498.5791 1582.2390 1614.1292 2194.9250 2205.3500 2965.6888 2981.0061 3005.5539 3011.5488 3056.8832 3070.9281 3089.8141 3128.5059 3131.8611 3134.9005 3150.1604 3167.5955 5.8646 6.5769 3.2091 3.0605 6.2988 6.0108 3.7727 2.4653 1.9399 2.6360 4.2294 1.5461 2.2936 5.7208 4.2404 4.2220 3.6836 5.3301 6.2235 4.5289 3.8511 10.9907 5.4143 4.8556 6.1165 3.8528 5.5150 3.9770 3.4772 1.4599 4.9124 1.5469 3.4800 1.4050 2.8409 6.0018 8.6959 3.7938 3.1709 1.2572 1.2736 2.2634 1.4834 1.3933 1.4501 1.1697 1.9698 2.5731 1.3606 1.6791 1.3404 1.4833 6.4946 1.9765 1.2294 1.0983 1.4133 1.0697 1.0508 1.0944 1.0533 2.6049 7.3270 6.5128 12.5721 12.4571 1.0326 1.0337 1.0637 1.0786 1.1043 1.1019 1.0987 1.0998 1.1045 1.0894 1.0921 1.0940 0.0013 0.0065 0.0097 0.0107 0.0346 0.0466 0.0350 0.0265 0.0287 0.0583 0.0996 0.0503 0.0933 0.2514 0.2433 0.2901 0.2951 0.4340 0.6099 0.5545 0.5267 1.5961 0.9166 0.9846 1.2749 0.9427 1.6523 1.1965 1.1091 0.5570 2.0715 0.7259 1.7477 0.7145 1.4996 3.2251 4.9563 2.2474 1.9531 0.9140 0.9273 1.6564 1.1470 1.0997 1.1735 0.9616 1.6995 2.3895 1.2675 1.6208 1.2952 1.5223 7.3334 2.3059 1.4872 1.3428 1.7355 1.3407 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