Gaussian 09 GINC-KIMIK2022 CBGUSER 000235578 EM64L-G09RevD.01 17-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 210.1665999999999 0 1 AuxInfo=1/0/N:15,13,14,16,5,6,7,8,9,11,12,17,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s1;s8s10;s9s10;s5;s6;s13s14;s7;s2s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20468.inp" -scrdir="/scratch/" chk=000235578.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 000235578 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 10 30 4 17 5 6 7 8 9 13 18 14 19 16 20 11 21 12 22 11 12 23 24 15 25 15 26 27 17 28 29 1.3746 0.9883 1.4267 1.2976 1.4048 1.4066 1.4715 1.4106 1.4117 1.3975 1.0891 1.3961 1.0884 1.3412 1.0939 1.3935 1.0922 1.3906 1.0896 1.4032 1.4056 1.0855 1.0881 1.398 1.0891 1.3993 1.0889 1.0882 1.4742 1.0956 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 5 5 6 2 2 8 3 3 13 3 3 14 3 3 16 4 4 11 4 4 12 1 1 11 8 8 10 9 9 10 5 5 15 6 6 15 13 13 14 7 7 17 2 2 16 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 17 6 7 7 8 9 9 13 18 18 14 19 19 16 20 20 11 21 21 12 22 22 11 12 12 10 23 23 10 24 24 15 25 25 15 26 26 14 27 27 17 28 28 16 29 29 112.1043 122.1959 119.4828 121.2111 119.3035 115.7978 123.9889 120.1027 120.1008 119.9816 119.9162 120.1012 120.0148 119.8821 123.5486 114.7754 121.6742 120.2173 119.433 120.3497 120.3027 120.134 119.5557 122.5575 115.0876 122.3547 118.5198 120.4312 121.048 118.4928 121.8402 119.6668 120.2372 119.7844 119.9785 120.2244 119.863 119.9126 119.8516 120.1027 120.0457 122.0597 122.2661 115.6735 117.7677 126.2314 115.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 30 30 17 17 4 4 6 6 7 7 5 5 7 7 5 5 6 6 2 2 9 9 2 2 8 8 3 3 18 18 3 3 19 19 3 3 20 20 4 4 21 21 4 4 22 22 1 1 12 12 1 1 11 11 5 5 25 25 6 6 26 26 7 7 28 28 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 10 10 4 4 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 11 12 8 9 16 29 13 18 13 18 14 19 14 19 16 20 16 20 11 21 11 21 12 22 12 22 15 25 15 25 15 26 15 26 17 28 17 28 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 14 27 14 27 13 27 13 27 2 29 2 29 0.6717 -179.2205 148.871 -34.9611 179.4522 -1.0665 0.2388 -179.3252 179.6542 0.0902 -0.5229 179.9846 -179.9495 0.558 39.002 -141.4801 -141.5816 37.9363 177.5021 -2.595 1.1747 -178.9224 -176.6422 2.3452 -0.6305 178.3568 0.1224 -179.9094 179.6866 -0.3451 0.4472 -179.6004 179.9404 -0.1072 -179.9535 0.3737 0.5609 -179.112 -0.8461 179.5202 179.2519 -0.3818 -0.2147 179.636 -179.2079 0.6428 -179.898 -0.2666 -0.0135 179.6179 -179.5618 0.5841 0.5457 -179.3084 -0.2015 179.8494 179.8303 -0.1188 -0.0838 179.8653 179.9638 -0.0871 176.7564 -2.7781 -3.5506 176.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 6726 LenP2D= 22064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.43D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.01080 0.01365 0.01754 0.01841 0.01948 0.01985 0.02025 0.02031 0.02036 0.02049 0.02056 0.02059 0.02070 0.02083 0.02092 0.02100 0.02105 0.02112 0.02118 0.02121 0.02124 0.02142 0.02191 0.02754 0.02995 0.04391 0.14776 0.15795 0.15974 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16056 0.16082 0.16383 0.20470 0.21958 0.22001 0.22009 0.22090 0.22459 0.22796 0.23459 0.24019 0.24811 0.25009 0.25686 0.29746 0.33094 0.33701 0.34343 0.34425 0.34567 0.34830 0.34922 0.34933 0.34959 0.35015 0.35056 0.35103 0.35261 0.35370 0.40021 0.41399 0.41496 0.41648 0.43932 0.44510 0.44773 0.45292 0.45474 0.45950 0.46456 0.46532 0.48360 0.49868 0.51000 0.57729 0.68143 RFO step: Lambda=-2.13577134D-07. 1 2 3 0.00202612 0.00000194 0.00000000 0.00000117 0.00000028 0.00000028 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 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65529 1.86962 2.67949 2.49397 2.69753 2.69516 2.77345 2.68830 2.70209 2.66035 2.06996 2.66444 2.07369 2.60096 2.08152 2.65932 2.06782 2.65493 2.07105 2.67812 2.67564 2.07447 2.06753 2.67816 2.07077 2.67260 2.07045 2.07024 2.74051 2.07250 2.10076 1.93545 2.12694 2.05993 2.14880 2.07445 2.03464 2.18423 2.06345 2.10787 2.09214 2.08317 2.11507 2.07756 2.09056 2.21949 2.01429 2.04940 2.11558 2.05619 2.11136 2.11052 2.09606 2.07601 2.14568 2.03726 2.10014 2.08575 2.09526 2.10212 2.09030 2.12012 2.07271 2.10250 2.08964 2.09104 2.09527 2.09256 2.09536 2.08572 2.09795 2.09952 2.14383 2.12698 2.01238 2.10344 2.14644 2.03303 -0.00325 -3.12895 2.75310 -0.43415 3.09021 -0.07743 -0.00191 3.13720 3.13944 -0.00464 0.00218 -3.14072 -3.13917 0.00111 -0.02182 3.12174 3.11952 -0.02010 3.13729 -0.01442 0.03807 -3.11364 -3.11725 -0.01321 -0.02200 3.08204 0.00038 3.14116 -3.13874 0.00204 -0.00092 3.14067 -3.14119 0.00040 3.13897 -0.00164 -0.00463 3.13795 -0.02513 3.12724 3.12691 -0.00391 -0.00668 3.12365 -3.11114 0.01919 -3.12975 0.00103 -0.00459 3.12618 -3.13673 0.01582 0.02031 -3.11033 0.00093 -3.14151 -3.13985 0.00090 -0.00067 -3.14141 3.14093 0.00018 3.13155 0.01437 -0.01096 -3.12814 0.00004 0.00001 0.00010 0.00010 0.00001 -0.00002 -0.00006 -0.00004 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00010 0.00002 0.00001 -0.00005 0.00014 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00001 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00007 0.00002 -0.00007 0.00016 0.00001 0.00006 -0.00021 0.00006 0.00009 -0.00004 0.00002 -0.00003 -0.00001 0.00006 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00009 0.00001 -0.00006 -0.00005 0.00026 -0.00005 0.00003 0.00002 -0.00013 0.00026 -0.00013 0.00000 -0.00004 0.00003 0.00004 -0.00004 0.00000 0.00008 0.00005 -0.00013 0.00010 -0.00010 0.00000 0.00006 0.00003 -0.00009 -0.00002 -0.00004 0.00005 -0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00012 -0.00009 0.00021 -0.00003 -0.00002 0.00003 0.00009 0.00010 0.00003 -0.00001 0.00053 -0.00042 0.00010 0.00025 0.00013 0.00028 -0.00006 -0.00008 -0.00009 -0.00011 0.00137 0.00143 0.00140 0.00146 0.00004 0.00000 0.00006 0.00003 -0.00009 -0.00011 -0.00013 -0.00015 -0.00004 -0.00006 -0.00019 -0.00021 -0.00004 -0.00010 -0.00002 -0.00008 0.00011 0.00019 0.00005 0.00013 0.00004 0.00005 0.00008 0.00009 0.00009 0.00007 0.00011 0.00009 -0.00007 -0.00008 -0.00008 -0.00009 0.00000 0.00003 0.00001 0.00004 -0.00007 -0.00014 -0.00005 -0.00011 0.00011 0.00018 0.00017 0.00023 -0.00084 0.00005 -0.00092 -0.00002 0.00003 0.00001 0.00020 -0.00006 0.00006 -0.00012 0.00011 -0.00013 0.00006 0.00000 -0.00004 0.00004 0.00003 0.00002 -0.00005 -0.00003 0.00000 -0.00004 -0.00002 0.00004 -0.00002 0.00010 0.00007 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00023 0.00002 0.00016 -0.00030 -0.00004 0.00005 0.00009 -0.00014 0.00017 -0.00026 0.00009 -0.00002 0.00012 -0.00009 -0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00004 -0.00013 0.00020 -0.00007 -0.00004 0.00004 -0.00002 0.00000 0.00012 -0.00012 0.00015 -0.00008 -0.00007 0.00004 0.00002 -0.00006 -0.00004 -0.00006 0.00010 -0.00001 0.00005 -0.00004 0.00004 0.00009 -0.00013 0.00020 -0.00003 -0.00017 0.00012 -0.00018 0.00004 -0.00032 -0.00009 -0.00206 -0.00233 -0.00045 -0.00146 0.00004 0.00016 0.00030 0.00042 0.00004 -0.00012 -0.00021 -0.00037 -0.00225 -0.00189 -0.00199 -0.00163 -0.00002 -0.00008 0.00024 0.00017 0.00004 -0.00019 -0.00023 -0.00046 -0.00004 -0.00002 -0.00015 -0.00014 -0.00012 0.00008 0.00004 0.00024 0.00052 0.00032 0.00015 -0.00005 -0.00008 -0.00024 -0.00001 -0.00017 0.00004 -0.00016 0.00027 0.00007 0.00013 0.00028 -0.00011 0.00005 -0.00009 0.00010 0.00013 0.00032 -0.00004 0.00008 -0.00006 0.00007 0.00012 -0.00001 -0.00008 -0.00021 0.00008 0.00103 0.00027 0.00122 0.00010 0.00002 0.00014 0.00010 0.00007 -0.00006 -0.00011 -0.00007 0.00015 -0.00004 -0.00002 0.00001 0.00002 0.00008 -0.00001 -0.00005 0.00000 -0.00005 -0.00005 0.00001 -0.00006 0.00007 0.00005 0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00032 0.00004 0.00009 -0.00036 0.00022 0.00001 0.00012 -0.00012 0.00004 0.00000 -0.00005 -0.00002 0.00008 -0.00006 0.00002 0.00000 -0.00002 0.00011 0.00005 -0.00017 -0.00003 0.00010 -0.00007 0.00002 0.00008 -0.00011 -0.00002 0.00008 -0.00007 0.00010 -0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 -0.00002 0.00004 -0.00002 0.00002 0.00007 -0.00009 0.00008 -0.00012 0.00004 0.00009 -0.00021 0.00008 -0.00023 0.00001 -0.00203 -0.00234 0.00008 -0.00189 0.00014 0.00041 0.00044 0.00070 -0.00003 -0.00020 -0.00031 -0.00048 -0.00088 -0.00047 -0.00059 -0.00017 0.00002 -0.00008 0.00031 0.00020 -0.00004 -0.00030 -0.00035 -0.00061 -0.00007 -0.00009 -0.00034 -0.00035 -0.00016 -0.00002 0.00002 0.00016 0.00062 0.00050 0.00020 0.00008 -0.00004 -0.00019 0.00007 -0.00008 0.00013 -0.00009 0.00038 0.00016 0.00006 0.00021 -0.00019 -0.00004 -0.00009 0.00012 0.00014 0.00036 -0.00011 -0.00005 -0.00010 -0.00004 0.00023 0.00017 0.00009 0.00003 -0.00076 0.00108 -0.00065 0.00119 2.65539 1.86965 2.67963 2.49407 2.69761 2.69510 2.77334 2.68823 2.70223 2.66031 2.06994 2.66445 2.07371 2.60104 2.08151 2.65927 2.06783 2.65488 2.07100 2.67813 2.67557 2.07454 2.06758 2.67818 2.07077 2.67256 2.07045 2.07026 2.74020 2.07253 2.10085 1.93509 2.12717 2.05994 2.14892 2.07433 2.03468 2.18422 2.06340 2.10785 2.09222 2.08311 2.11508 2.07756 2.09054 2.21961 2.01434 2.04924 2.11555 2.05630 2.11129 2.11055 2.09613 2.07590 2.14566 2.03734 2.10007 2.08586 2.09519 2.10209 2.09031 2.12012 2.07270 2.10250 2.08959 2.09109 2.09526 2.09260 2.09533 2.08574 2.09802 2.09942 2.14391 2.12686 2.01242 2.10353 2.14624 2.03311 -0.00348 -3.12895 2.75107 -0.43649 3.09029 -0.07932 -0.00176 3.13761 3.13987 -0.00394 0.00216 -3.14093 -3.13948 0.00062 -0.02270 3.12128 3.11894 -0.02027 3.13731 -0.01451 0.03838 -3.11344 -3.11729 -0.01351 -0.02236 3.08143 0.00031 3.14107 -3.13908 0.00169 -0.00108 3.14066 -3.14117 0.00056 3.13959 -0.00114 -0.00443 3.13803 -0.02517 3.12705 3.12697 -0.00399 -0.00654 3.12357 -3.11076 0.01935 -3.12969 0.00123 -0.00478 3.12614 -3.13682 0.01594 0.02045 -3.10997 0.00082 -3.14156 -3.13995 0.00086 -0.00044 -3.14124 3.14101 0.00021 3.13079 0.01546 -0.01161 -3.12695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000026 0.008596 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.529763e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 10 30 4 17 5 6 7 8 9 13 18 14 19 16 20 11 21 12 22 11 12 23 24 15 25 15 26 27 17 28 29 1.4051 0.9894 1.4179 1.3198 1.4275 1.4262 1.4676 1.4226 1.4299 1.4078 1.0954 1.41 1.0973 1.3764 1.1015 1.4073 1.0942 1.4049 1.096 1.4172 1.4159 1.0978 1.0941 1.4172 1.0958 1.4143 1.0956 1.0955 1.4502 1.0967 1.1117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 10 4 5 5 6 2 2 8 3 3 13 3 3 14 3 3 16 4 4 11 4 4 12 1 1 11 8 8 10 9 9 10 5 5 15 6 6 15 13 13 14 7 7 17 2 2 16 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 17 6 7 7 8 9 9 13 18 18 14 19 19 16 20 20 11 21 21 12 22 22 11 12 12 10 23 23 10 24 24 15 25 25 15 26 26 14 27 27 17 28 28 16 29 29 110.8932 121.8649 118.0255 123.1171 118.8574 116.5764 125.1472 118.2268 120.7721 119.8707 119.3571 121.1844 119.0353 119.7803 127.1676 115.4101 117.4222 121.214 117.8112 120.9722 120.9241 120.0952 118.9465 122.9382 116.7265 120.329 119.5049 120.0497 120.4424 119.7653 121.4741 118.7576 120.4643 119.7277 119.8079 120.0503 119.8946 120.055 119.5031 120.2034 120.2934 122.8323 121.8667 115.301 120.5181 122.9822 116.484 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 30 30 17 17 4 4 6 6 7 7 5 5 7 7 5 5 6 6 2 2 9 9 2 2 8 8 3 3 18 18 3 3 19 19 3 3 20 20 4 4 21 21 4 4 22 22 1 1 12 12 1 1 11 11 5 5 25 25 6 6 26 26 7 7 28 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 10 10 4 4 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 11 12 8 9 16 29 13 18 13 18 14 19 14 19 16 20 16 20 11 21 11 21 12 22 12 22 15 25 15 25 15 26 15 26 17 28 17 28 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 14 27 14 27 13 27 13 27 2 29 2 -0.1861 -179.2759 157.741 -24.8752 177.0561 -4.4365 -0.1092 179.7484 179.8764 -0.2659 0.125 -179.9502 -179.8613 0.0635 -1.25 178.8628 178.7355 -1.1517 179.7534 -0.8265 2.1813 -178.3987 -178.6051 -0.7567 -1.2607 176.5877 0.0218 179.9752 -179.8366 0.1169 -0.0527 179.9473 -179.9769 0.0231 179.8498 -0.0939 -0.265 179.7913 -1.4397 179.1777 179.1586 -0.224 -0.3825 178.9722 -178.2552 1.0996 -179.3213 0.0588 -0.2632 179.1169 -179.7216 0.9062 1.1635 -178.2087 0.0535 -179.995 -179.8999 0.0515 -0.0382 -179.9896 179.9618 0.0104 179.4247 0.8236 -0.6282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:15,13,14,16,5,6,7,8,9,11,12,17,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s1;s8s10;s9s10;s5;s6;s13s14;s7;s2s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.570370 0.000000 10.244470 4.853190 0.000000 4.146095 1.426656 6.182623 0.000000 10.773681 5.252709 1.404779 6.648734 0.000000 11.219061 5.985694 1.406609 7.252348 2.428365 0.000000 8.836889 3.606078 1.471480 4.845844 2.506188 2.483922 0.000000 3.683036 2.403524 7.187822 1.410643 7.440831 8.365041 5.938870 0.000000 3.621919 2.506016 6.760730 1.411717 7.459184 7.644062 5.339724 2.445499 0.000000 1.374559 4.196754 8.900269 2.773511 9.406550 9.904706 7.509057 2.403756 2.402986 0.000000 2.436062 3.695756 8.503894 2.431114 8.811987 9.639116 7.201334 1.393483 2.820167 1.403219 0.000000 2.345928 3.761636 8.142559 2.430621 8.826244 9.015031 6.711929 2.820996 1.390632 1.405558 2.460815 0.000000 12.152980 6.610636 2.428039 8.018735 1.397454 2.797962 3.783487 8.780687 8.831807 10.783089 10.161346 10.204163 0.000000 12.546305 7.202905 2.428483 8.522322 2.798250 1.396128 3.767917 9.572091 8.985948 11.216957 10.882276 10.365351 2.420719 0.000000 12.977112 7.474409 2.806000 8.862221 2.423823 2.423643 4.277337 9.759721 9.517918 11.618084 11.120541 10.905724 1.398001 1.399299 0.000000 7.826424 2.374743 2.478977 3.720365 3.041855 3.649511 1.341180 4.732090 4.426268 6.467389 6.042387 5.802931 4.406260 4.842643 5.151014 0.000000 6.403666 1.297591 3.841172 2.385750 4.480815 4.887254 2.463939 3.559471 2.986823 5.060465 4.767974 4.353711 5.861402 6.175019 6.588480 1.474199 0.000000 10.212922 4.734826 2.165359 6.118328 1.089140 3.417023 2.729805 6.748737 7.082941 8.846580 8.129168 8.409327 2.158071 3.887370 3.409467 2.826635 4.162134 0.000000 11.031285 6.086019 2.166744 7.233760 3.416279 1.088394 2.692912 8.455417 7.423192 9.764101 9.653630 8.756422 3.886349 2.155897 3.408620 3.899271 4.907065 4.319006 0.000000 8.780789 3.997365 2.170498 5.029641 3.370685 2.724903 1.093929 6.222462 5.273899 7.512153 7.377013 6.591929 4.541498 4.086635 4.829703 2.129840 2.716839 3.678671 2.557845 0.000000 4.588588 2.590258 7.071454 2.167293 7.117111 8.339823 5.961748 1.092236 3.430882 3.401856 2.161677 3.913041 8.402443 9.455427 9.486405 4.702830 3.792000 6.313106 8.569492 6.399526 0.000000 4.492581 2.767098 6.296535 2.173642 7.165210 7.023121 4.871577 3.432995 1.089631 3.393942 3.909685 2.148495 8.510620 8.389630 9.054991 4.156711 2.798021 6.944658 6.679317 4.669505 4.329641 0.000000 2.712441 4.559704 9.323292 3.418098 9.513860 10.514406 8.073597 2.156952 3.905639 2.172225 1.085511 3.443226 10.834628 11.718392 11.866611 6.881150 5.687660 8.751999 10.592579 8.305784 2.495195 4.995152 0.000000 2.544656 4.669574 8.759684 3.429245 9.558792 9.513439 7.315991 3.908651 2.171292 2.161867 3.435691 1.088145 10.927250 10.885701 11.533295 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4.821919 6.981944 7.107249 4.675681 6.300211 6.281510 0.000000 6.344813 2.138907 4.164616 2.688499 5.096974 5.000477 2.697092 4.035013 2.746184 5.052925 5.039887 4.078691 6.459705 6.387788 7.019200 2.185598 1.111675 4.967510 4.774019 2.419501 4.501423 2.247456 6.053705 4.617796 7.246502 7.128042 8.114387 3.126784 0.000000 0.989361 6.104575 10.931279 4.721100 11.453539 11.965066 9.522344 3.937381 4.420998 1.986136 2.542392 3.244364 12.854268 13.314936 13.730484 8.438563 7.059129 10.857705 11.784272 9.432552 4.678679 5.370621 2.387838 3.563723 13.344846 14.120213 14.809276 8.677331 7.013857 0.000000 2.4395802 0.1191163 0.1141549 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 6674 LenP2D= 21871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.64D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.142508902843 -708.232348054412 -0.089839151569 -708.372134917228 -0.139786862816 -708.376219075922 -0.004084158695 -708.384352793972 -0.008133718049 -708.385923500973 -0.001570707001 -708.386045143685 -0.000121642713 -708.386049498951 -0.000004355265 -708.386040323636 0.000009175315 -708.386040363554 -0.000000039918 -708.386040480670 -0.000000117117 -708.386040544456 -0.000000063785 -708.386040552086 -0.000000007630 -708.386040552722 -0.000000000636 -708.386040552786 -0.000000000063 -708.386040552821 -0.000000000035 -708.386040553 16 7.054550790630e+02 -3.593923059251e+03 1.207319079782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58974530e-02 -5.71010288e-03 -3.48610086e-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 29 30 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026146902 -0.002684566 -0.000829776 0.019138565 0.008095407 -0.002353512 0.012530229 -0.006097617 -0.001732519 -0.017613365 0.008225297 0.001482942 0.001647507 0.008488390 -0.000638012 -0.001749247 -0.006056280 -0.001035357 -0.026066085 -0.011703987 -0.002242294 -0.002726153 0.006144785 -0.000272561 -0.005543596 -0.005536346 0.000718314 -0.000385182 -0.003988757 0.000630234 -0.000979640 -0.000359936 -0.000681223 -0.000123917 -0.001037199 0.000097177 -0.001165545 0.010336385 -0.002833629 -0.006481947 -0.007597515 0.004471108 -0.010789969 0.002026039 0.001319652 0.033797605 0.006300090 0.000005926 -0.027564755 0.004036869 0.003944125 0.003134818 0.001965903 -0.002425799 0.002459137 -0.004678139 0.001316257 0.005125948 -0.004231609 0.001837220 -0.002659781 0.000010343 0.000782398 -0.002893245 -0.002499800 0.002048505 0.005336198 0.005313841 -0.002491952 0.002706909 -0.002224400 0.000946789 -0.001623980 0.004027646 -0.001683123 -0.003159962 -0.003026745 0.001896846 -0.005028474 0.001123663 0.000165581 -0.000030700 0.000279652 0.000127482 0.004332664 -0.004640779 -0.002513901 0.000229061 -0.000010633 -0.000056901 0.033797605 0.007759546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.397119342002 -708.397151475276 -0.000032133273 -708.397150900585 0.000000574690 -708.397151676937 -0.000000776351 -708.397151681290 -0.000000004354 -708.397151687240 -0.000000005950 -708.397151687426 -0.000000000186 -708.397151687481 -0.000000000056 -708.397151687492 -0.000000000010 -708.397151687 9 7.047693108648e+02 -3.572109992616e+03 1.196751483293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798685 -13.996053 -9.973383 -9.940265 -9.935409 -9.924863 -9.919021 -9.914478 -9.913571 -9.913077 -9.912995 -9.912716 -9.912611 -9.911983 -9.910135 -9.909891 -9.909595 -0.975965 -0.850226 -0.786011 -0.773008 -0.729904 -0.688589 -0.684440 -0.681144 -0.658719 -0.599149 -0.571676 -0.555049 -0.546906 -0.523289 -0.502537 -0.494322 -0.477897 -0.453637 -0.430783 -0.418948 -0.411258 -0.398544 -0.387918 -0.381512 -0.379164 -0.374304 -0.363514 -0.361674 -0.342798 -0.335268 -0.331771 -0.323623 -0.311201 -0.302113 -0.301238 -0.292355 -0.262625 -0.233681 -0.233205 -0.222453 -0.202282 -0.178997 -0.099876 -0.045569 -0.043123 -0.036740 -0.001456 0.027426 0.029728 0.083490 0.092096 0.100226 0.102782 0.107733 0.116854 0.119487 0.128181 0.135340 0.139096 0.152363 0.155076 0.163190 0.171795 0.178588 0.188259 0.208767 0.211132 0.216107 0.228933 0.233185 0.253204 0.257684 0.267073 0.268236 0.277327 0.286388 0.291732 0.300114 0.308421 0.313490 0.318581 0.328450 0.331168 0.336998 0.339181 0.351031 0.354280 0.355936 0.357921 0.359849 0.366670 0.372815 0.381889 0.388207 0.391608 0.397187 0.399965 0.404421 0.415432 0.418989 0.426420 0.428127 0.434018 0.437451 0.443030 0.451380 0.459923 0.471730 0.481566 0.496465 0.503354 0.510001 0.515969 0.543553 0.561953 0.586819 0.606178 0.613842 0.618971 0.621816 0.633259 0.641378 0.654055 0.660548 0.693633 0.696493 0.703439 0.706866 0.734167 0.746789 0.776003 0.847165 0.879617 0.890959 0.894099 0.905287 0.926690 0.938720 0.945826 0.952882 0.964323 0.976528 1.006242 1.023518 1.042518 1.045710 1.065353 1.081696 1.127558 1.153489 1.165465 1.184338 1.234664 1.263429 1.284819 1.310019 1.316548 1.418286 1.449159 1.476753 1.520959 1.719838 22.260823 22.316621 22.457863 22.521596 22.523240 22.547508 22.567383 22.605426 22.619573 22.660969 22.685871 22.690197 22.745048 22.765379 22.774950 31.558974 41.512823 29.116914 22.045834 15.957427 15.954920 15.956051 15.955146 15.954538 15.954865 15.956010 15.954451 15.956252 15.955610 15.954985 15.954782 15.954040 15.954640 15.954779 2.584814 1.898271 1.491224 1.599821 1.573662 1.660113 1.624469 1.614783 1.774333 1.675074 1.507717 1.443784 1.594953 1.612106 1.393570 1.307892 1.173814 1.316931 1.336662 1.362818 1.401263 1.340001 1.274653 1.211998 1.252445 1.369519 1.370409 1.596586 1.054936 1.231210 1.453203 1.577925 1.495907 1.366800 1.761920 1.258647 1.317265 1.135743 1.133481 1.500792 1.651449 1.590450 1.525300 1.373117 1.374732 1.530429 1.726551 1.482480 1.494249 1.259396 1.311117 1.218304 1.611404 1.774361 1.300544 1.240816 1.162804 1.241526 1.572105 1.521774 1.293246 1.462288 1.836185 1.298948 1.234265 1.202858 1.214338 1.276563 1.460946 1.147118 1.537982 1.355519 1.241102 1.316835 1.309649 1.325832 1.409587 1.450796 1.352524 1.427125 1.402505 1.579625 1.526548 1.532183 1.909946 1.529450 1.462095 1.748533 1.890798 1.487002 1.610784 1.509632 1.591944 1.992313 1.498167 1.704954 1.624801 1.773901 1.696156 1.944807 2.072896 2.079967 2.052501 1.994993 2.070913 2.023150 2.112759 1.891076 1.558333 2.289157 1.763561 1.580425 2.465315 2.127262 2.359362 2.651971 2.547273 2.248585 3.279292 2.549674 2.155793 2.701977 2.343860 2.170339 2.570883 1.989926 2.565450 2.365978 2.519731 2.275995 2.226225 3.020613 2.864719 2.793438 2.974587 2.802941 2.683108 2.883672 2.782374 2.965981 2.883750 2.923212 2.928796 2.931869 3.032397 2.836761 2.770913 2.908936 2.604628 2.581962 2.511617 2.627141 2.707623 2.758369 2.692327 2.665583 2.742793 2.978236 2.883283 2.941139 3.775258 5.058279 57.410378 57.409737 57.406608 57.408323 57.410729 57.405491 57.407342 57.398815 57.391921 57.393445 57.396565 57.396563 57.393331 57.381782 57.380404 80.067377 105.845538 7.047693108648D+02 PT1386.600S 2017-12-17T08:10:53.000+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 29 30 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.424452 -0.068240 0.429309 0.245405 -0.402373 -0.405441 -0.304750 -0.340965 -0.312957 0.297135 -0.388173 -0.357409 -0.234989 -0.228436 -0.240568 -0.219919 -0.294668 0.253224 0.241947 0.227094 0.256877 0.245005 0.229439 0.256803 0.231283 0.230910 0.234068 0.272075 0.217745 0.355018 0.00000 -9.92486 -9.91902 -9.91448 -9.91357 -9.91308 -9.91299 -9.91272 -9.91261 -9.91198 -9.91013 -9.90989 -9.90960 -0.97596 -0.85023 -0.78601 -0.77301 -0.72990 -0.68859 -0.68444 -0.68114 -0.65872 -0.59915 -0.57168 -0.55505 -0.54691 -0.52329 -0.50254 -0.49432 -0.47790 -0.45364 -0.43078 -0.41895 -0.41126 -0.39854 -0.38792 -0.38151 -0.37916 -0.37430 -0.36351 -0.36167 -0.34280 -0.33527 -0.33177 -0.32362 -0.31120 -0.30211 -0.30124 -0.29236 -0.26262 -0.23368 -0.23320 -0.22245 -0.20228 -0.17900 -0.09988 -0.04557 -0.04312 -0.03674 -0.00146 0.02743 0.02973 0.08349 0.09210 0.10023 0.10278 0.10773 0.11685 0.11949 0.12818 0.13534 0.13910 0.15236 0.15508 0.16319 0.17179 0.17859 0.18826 0.20877 0.21113 0.21611 0.22893 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85944 0.94907 0.89895 0.99381 1.19485 1.26454 0.24445 0.41278 0.47881 1.15973 0.83033 0.88306 0.75666 0.93444 1.14758 0.84200 -0.04587 0.27568 0.28795 1.17439 0.81395 0.75950 0.41047 0.91108 0.91804 0.76830 -0.12944 -0.31902 0.20684 1.17437 0.81412 0.76409 0.36951 0.85499 0.88713 0.84242 -0.06153 -0.01573 0.14136 1.17438 0.81402 0.75227 0.55949 0.92988 0.92448 0.75561 0.10321 0.12704 0.23811 1.17440 0.81404 0.75381 0.55296 0.92305 0.92833 0.75372 0.07777 0.16371 0.25151 1.17442 0.81396 0.75813 0.54326 0.91832 0.93566 0.74178 0.01880 0.14018 0.26075 1.17442 0.81403 0.75634 0.55166 0.91081 0.89250 0.79863 0.03209 0.18899 0.21943 1.17438 0.81408 0.75288 0.52765 0.92471 0.86696 0.82126 0.07793 0.12981 0.21206 1.17448 0.81405 0.77708 0.32145 0.76293 0.91208 0.84674 -0.01527 0.00066 0.12851 1.17433 0.81417 0.74505 0.52826 0.92533 0.87651 0.83359 0.12824 0.11050 0.22587 1.17434 0.81411 0.74929 0.54695 0.91288 0.89028 0.82475 0.04693 0.17262 0.21264 1.17442 0.81411 0.75518 0.52869 0.91702 0.93595 0.75097 -0.00984 0.12367 0.24535 1.17441 0.81414 0.75492 0.52911 0.92549 0.92746 0.75272 0.04977 0.06275 0.24351 1.17443 0.81416 0.75694 0.53036 0.93888 0.90972 0.74911 0.14366 -0.02092 0.24302 1.17441 0.81398 0.75680 0.52205 0.91207 0.94325 0.75244 0.03505 0.09101 0.22020 1.17445 0.81406 0.77285 0.49484 0.91071 0.92032 0.74344 0.02596 0.19656 0.22042 0.51716 0.25270 0.51590 0.25550 0.51513 0.26894 0.51231 0.23169 0.51548 0.24751 0.51306 0.26539 0.51104 0.23847 0.51582 0.25634 0.51595 0.25562 0.51555 0.25321 0.51312 0.23653 0.51447 0.28209 0.48446 0.16013 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.429001 -0.071560 0.485889 0.229271 -0.378508 -0.393295 -0.305264 -0.338897 -0.301724 0.277292 -0.361831 -0.344794 -0.235522 -0.234286 -0.239349 -0.221242 -0.273613 0.230142 0.228606 0.215927 0.256005 0.237010 0.221543 0.250491 0.227837 0.228435 0.231246 0.250349 0.203436 0.355409 0.00000 -1.82341767e-01 -8.60920980e-02 -2.23918341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4635 -0.2188 -0.5691 0.7659 -74.0702 -90.7645 -104.9114 8.9798 -7.1175 -4.7957 15.8452 -0.8491 -14.9960 8.9798 -7.1175 -4.7957 22.5746 0.6197 17.4930 -20.7537 81.3867 -49.3047 23.0352 2.4577 5.3349 -13.9324 -9117.4097 -572.7280 -199.8385 522.3901 -376.2007 -57.6837 48.1105 61.2433 70.4304 -1799.1946 -2004.6220 -134.4745 -78.8696 16.0354 -21.8662 0 -708.3971517 6.291E-9 4.273E-5 11.7804971,-0.6313129,-11.1491842,6.676259,-5.2916654,-3.5654513 C01 [X(C15H13N1O1)] -0.1823418 -0.0860921 -0.2239183 @ 0.000050814 -0.000039321 0.000025900 0.000011370 0.000013126 -0.000039755 0.000040528 -0.000029673 -0.000042736 0.000076342 0.000068375 -0.000065255 -0.000015915 0.000024404 0.000024844 0.000027415 0.000023408 0.000021484 -0.000104555 0.000009780 0.000047059 -0.000012363 -0.000022905 0.000016332 0.000052408 -0.000048530 0.000042621 -0.000048532 -0.000004724 -0.000007652 -0.000034533 -0.000015487 0.000028613 -0.000020765 0.000027429 -0.000028895 0.000018210 -0.000004824 -0.000007843 -0.000014814 0.000008865 -0.000007980 0.000013189 -0.000014527 0.000000098 0.000149663 -0.000054818 -0.000042100 -0.000227714 0.000028122 0.000126957 -0.000008754 0.000000666 -0.000019366 -0.000002341 -0.000002162 -0.000006559 0.000013534 0.000002945 -0.000000262 0.000012079 0.000001711 -0.000006156 0.000036279 0.000017378 0.000010441 0.000006469 0.000006962 -0.000013031 0.000006286 -0.000008187 0.000010941 0.000008459 -0.000001191 0.000003758 -0.000002569 0.000004730 -0.000000011 -0.000004309 -0.000010787 0.000008898 -0.000020351 0.000015854 0.000004158 0.000012448 -0.000017743 -0.000069105 -0.000017977 0.000021123 -0.000015399 210.1665999999999 AuxInfo=1/0/N:15,13,14,16,5,6,7,8,9,11,12,17,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s1;s8s10;s9s10;s5;s6;s13s14;s7;s2s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000235578 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:15,13,14,16,5,6,7,8,9,11,12,17,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s1;s8s10;s9s10;s5;s6;s13s14;s7;s2s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21017.inp" -scrdir="/scratch/" chk=000235578-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 000235578 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000053 0.057917 0.019249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.679280e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.1920336666 196 460 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:15,13,14,16,5,6,7,8,9,11,12,17,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s1;s8s10;s9s10;s5;s6;s13s14;s7;s2s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662485 0.000000 10.360446 4.952843 0.000000 4.246424 1.417927 6.242656 0.000000 10.970853 5.351474 1.427472 6.741984 0.000000 11.332943 6.158647 1.426218 7.357952 2.446417 0.000000 8.926186 3.671152 1.467647 4.874952 2.545762 2.491698 0.000000 3.747069 2.416435 7.342876 1.422587 7.672242 8.535330 6.050171 0.000000 3.695952 2.527730 6.749939 1.429883 7.467156 7.686853 5.307785 2.447950 0.000000 1.405117 4.257825 8.996014 2.842674 9.574944 10.008929 7.575227 2.439929 2.440009 0.000000 2.479582 3.724532 8.645786 2.465576 9.044719 9.782953 7.301188 1.407251 2.829108 1.417202 0.000000 2.401784 3.794799 8.145231 2.466398 8.868402 9.049307 6.695889 2.825249 1.404928 1.415886 2.457583 0.000000 12.377761 6.750751 2.464929 8.146197 1.407795 2.818299 3.827261 9.050680 8.867773 10.981159 10.431675 10.270401 0.000000 12.702762 7.410377 2.470740 8.666157 2.827520 1.409960 3.796610 9.796022 9.056915 11.364593 11.080788 10.430230 2.445987 0.000000 13.188861 7.670802 2.856663 9.018979 2.452243 2.446481 4.323564 10.031559 9.588865 11.812431 11.379916 10.988730 1.417220 1.414276 0.000000 7.916342 2.405974 2.547384 3.725926 3.080766 3.798401 1.376368 4.802593 4.407098 6.529225 6.111777 5.803127 4.485936 5.010175 5.293470 0.000000 6.499739 1.319753 3.873158 2.393338 4.529987 4.965598 2.482327 3.617059 2.979290 5.125860 4.828152 4.367708 5.933701 6.276391 6.690592 1.450218 0.000000 10.442273 4.783325 2.189756 6.198913 1.095377 3.444584 2.788902 6.996854 7.075939 9.038312 8.392417 8.455432 2.166503 3.922825 3.439409 2.796586 4.198270 0.000000 11.094545 6.265053 2.181161 7.326624 3.441032 1.097347 2.686992 8.580307 7.468216 9.825057 9.741614 8.775143 3.915646 2.174646 3.439511 4.062974 4.984638 4.353706 0.000000 8.758621 3.992978 2.180510 4.975022 3.492472 2.640984 1.101492 6.256492 5.129103 7.471098 7.388126 6.458340 4.645380 4.049496 4.875408 2.122286 2.680779 3.868523 2.363378 0.000000 4.654056 2.585033 7.282032 2.161869 7.422923 8.557381 6.116295 1.094246 3.430836 3.440321 2.182348 3.919171 8.753300 9.736762 9.829935 4.795735 3.856458 6.645290 8.729649 6.492500 0.000000 4.560678 2.803704 6.226783 2.194827 7.083253 7.033311 4.787635 3.446369 1.095952 3.427429 3.924498 2.159947 8.454748 8.416494 9.054392 4.113075 2.774155 6.830005 6.722636 4.455655 4.340528 0.000000 2.747302 4.591610 9.507152 3.457418 9.809068 10.687894 8.208113 2.175451 3.926861 2.188620 1.097762 3.453931 11.172868 11.954602 12.181225 6.972827 5.763985 9.090292 10.695891 8.359124 2.520111 5.022167 0.000000 2.591189 4.705358 8.712299 3.466061 9.541019 9.499273 7.259422 3.918812 2.185395 2.166179 3.438909 1.094090 10.926941 10.893747 11.551314 6.508883 5.090645 9.212341 9.120330 6.885543 5.012729 2.506799 4.344534 0.000000 12.927224 7.268040 3.454643 8.682746 2.170860 3.914103 4.713233 9.471853 9.513925 11.523644 10.871712 10.905409 1.095805 3.439056 2.180200 5.159611 6.602500 2.488194 5.011450 5.616364 9.067388 9.182534 11.542546 11.619358 0.000000 13.471270 8.328329 3.459665 9.531352 3.923149 2.174460 4.665545 10.704805 9.821096 12.161915 11.954416 11.167223 3.441038 1.095634 2.180069 5.952153 7.139542 5.018459 2.501056 4.722137 10.698229 9.115498 12.855034 11.559233 4.347255 0.000000 14.276179 8.735966 3.952183 10.095044 3.443880 3.440609 5.419038 11.084164 10.679911 12.896800 12.442343 12.080695 2.184220 2.182531 1.095522 6.371937 7.778326 4.340901 4.345776 5.949630 10.846853 10.143163 13.226113 12.642240 2.513067 2.515619 0.000000 8.254113 2.593217 2.852010 4.009626 2.841771 4.253254 2.165880 4.849931 4.941185 6.849717 6.232598 6.300955 4.209755 5.270257 5.258742 1.096718 2.159950 2.190394 4.746704 3.116010 4.614403 4.821920 6.981944 7.107249 4.675680 6.300210 6.281510 0.000000 6.344812 2.138908 4.164617 2.688499 5.096974 5.000477 2.697092 4.035012 2.746184 5.052925 5.039887 4.078691 6.459705 6.387789 7.019200 2.185599 1.111675 4.967511 4.774020 2.419501 4.501423 2.247456 6.053705 4.617795 7.246502 7.128042 8.114388 3.126785 0.000000 0.989361 6.104574 10.931279 4.721100 11.453538 11.965065 9.522343 3.937380 4.420997 1.986135 2.542391 3.244364 12.854267 13.314936 13.730484 8.438563 7.059129 10.857705 11.784272 9.432552 4.678679 5.370621 2.387838 3.563723 13.344845 14.120212 14.809276 8.677330 7.013856 0.000000 C15H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:15,13,14,16,5,6,7,8,9,11,12,17,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s3;s3;s4;s4;s1;s8s10;s9s10;s5;s6;s13s14;s7;s2s16;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4395799 0.1191163 0.1141549 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= 8256 NPrTT= 42591 LenC2= 6674 LenP2D= 21871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.64D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.171590860284 -708.254798132776 -0.083207272491 -708.382583047844 -0.127784915068 -708.385770330681 -0.003187282838 -708.394592139607 -0.008821808926 -708.396937557451 -0.002345417844 -708.397110604428 -0.000173046977 -708.397115924355 -0.000005319926 -708.397118394084 -0.000002469729 -708.397146600637 -0.000028206553 -708.397146620687 -0.000000020050 -708.397146690488 -0.000000069801 -708.397146720307 -0.000000029819 -708.397146729642 -0.000000009335 -708.397146730442 -0.000000000800 -708.397146730476 -0.000000000034 -708.397146730456 0.000000000020 -708.397146730 17 7.047693861381e+02 -3.572110250219e+03 1.196751683684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202099. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 2.52D+03 4.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 3.82D+02 4.09D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 1.76D+00 1.33D-01. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 8.61D-04 2.30D-03. 68 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 9.36D-08 2.84D-05. 13 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 8.38D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.75D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 515.245 12.862 159.899 -1.213 0.772 71.551 1031.836 65.569 352.176 5.224 3.802 109.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1386.300S 2017-12-17T08:16:48.000+01:00 -18.79868 -13.99605 -9.97338 -9.94027 -9.93541 -9.92486 -9.91901 -9.91447 -9.91357 -9.91308 -9.91299 -9.91271 -9.91261 -9.91198 -9.91013 -9.90988 -9.90959 -0.97596 -0.85022 -0.78601 -0.77300 -0.72990 -0.68859 -0.68444 -0.68114 -0.65872 -0.59915 -0.57167 -0.55505 -0.54690 -0.52329 -0.50253 -0.49432 -0.47790 -0.45364 -0.43078 -0.41895 -0.41126 -0.39854 -0.38792 -0.38151 -0.37916 -0.37430 -0.36351 -0.36167 -0.34280 -0.33527 -0.33177 -0.32362 -0.31120 -0.30211 -0.30123 -0.29235 -0.26262 -0.23368 -0.23320 -0.22245 -0.20228 -0.17900 -0.09987 -0.04557 -0.04312 -0.03674 -0.00145 0.02743 0.02973 0.08350 0.09210 0.10023 0.10278 0.10774 0.11686 0.11950 0.12818 0.13534 0.13910 0.15237 0.15508 0.16320 0.17181 0.17859 0.18827 0.20877 0.21115 0.21611 0.22894 0.23318 0.25321 0.25772 0.26711 0.26826 0.27735 0.28643 0.29174 0.30013 0.30843 0.31350 0.31858 0.32846 0.33117 0.33700 0.33918 0.35104 0.35429 0.35593 0.35793 0.35986 0.36667 0.37281 0.38188 0.38822 0.39161 0.39719 0.39997 0.40444 0.41544 0.41899 0.42644 0.42812 0.43401 0.43744 0.44302 0.45137 0.45992 0.47172 0.48157 0.49646 0.50334 0.51002 0.51596 0.54355 0.56194 0.58682 0.60616 0.61382 0.61897 0.62181 0.63326 0.64136 0.65406 0.66054 0.69363 0.69648 0.70343 0.70686 0.73415 0.74677 0.77599 0.84717 0.87963 0.89096 0.89410 0.90529 0.92669 0.93873 0.94583 0.95289 0.96434 0.97656 1.00626 1.02355 1.04250 1.04574 1.06536 1.08168 1.12758 1.15351 1.16549 1.18436 1.23468 1.26344 1.28484 1.31003 1.31656 1.41830 1.44915 1.47675 1.52095 1.71983 22.26083 22.31662 22.45786 22.52160 22.52324 22.54751 22.56739 22.60543 22.61958 22.66097 22.68587 22.69020 22.74505 22.76538 22.77495 31.55897 41.51283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.429006 -0.071565 0.485940 0.229316 -0.378677 -0.393212 -0.305249 -0.338884 -0.301765 0.277264 -0.361853 -0.344755 -0.235495 -0.234294 -0.239358 -0.221226 -0.273606 0.230183 0.228587 0.215913 0.256002 0.237005 0.221561 0.250483 0.227828 0.228440 0.231245 0.250329 0.203442 0.355408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.073598 -0.071565 0.485940 0.229316 -0.148495 -0.164625 -0.089336 -0.082883 -0.064760 0.277264 -0.140292 -0.094272 -0.007667 -0.005853 -0.008114 0.029103 -0.070163 0.00000 -1.80968800e-01 -1.77290241e-02 -2.40418837e-01 5.15245173e+02 1.28623488e+01 1.59898874e+02 -1.21337057e+00 7.71917198e-01 7.15511797e+01 -7.6885 -3.8291 -0.0005 0.0003 0.0005 1.5183 26.8091 31.8336 38.6145 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7226 31.8193 38.6113 73.8605 115.9125 143.2111 182.7365 211.8720 243.7019 294.3252 323.1366 360.9709 375.2090 402.2690 403.0479 416.5370 428.7598 480.4501 507.9755 529.9498 567.6624 614.9329 616.0675 635.9368 693.9471 721.3668 757.9746 767.7897 803.9173 819.8296 831.1224 844.6193 853.3960 878.9603 926.6766 938.6991 949.6941 955.0553 978.3008 987.4275 990.4843 994.6093 1001.9791 1025.6660 1081.6219 1099.1353 1140.9129 1150.9266 1170.7068 1173.7846 1190.8323 1203.2024 1230.8922 1249.7779 1267.1738 1290.4994 1305.7866 1327.9888 1358.9606 1379.1559 1389.2886 1431.2905 1440.8130 1482.5604 1493.4410 1560.3147 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