Gaussian 09 GINC-KIMIK2132 CBGUSER 000057565 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:5,6,11,10,8,9,7,4,12,3,2,1/E:(1,2)(5,6)/CRV:9.3,11.1/rA:27OO1NCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s3;s3s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22967.inp" -scrdir="/scratch/" chk=000057565.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000057565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 (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 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 7 12 12 8 9 10 5 6 7 13 6 14 15 16 17 22 23 9 18 19 20 21 11 24 25 12 26 27 1.4313 1.3663 1.2233 1.4559 1.4561 1.4576 1.4974 1.4974 1.49 1.0824 1.5007 1.0832 1.0832 1.0829 1.0834 1.0962 1.0968 1.5009 1.0824 1.0819 1.0825 1.0819 1.5259 1.0989 1.0993 1.5121 1.0964 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 8 9 5 5 6 6 7 4 4 6 6 14 4 4 5 5 16 1 1 1 4 4 22 3 3 9 9 18 3 3 8 8 20 3 3 3 11 11 24 10 10 10 12 12 26 1 1 2 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 7 13 7 13 13 14 15 14 15 15 16 17 16 17 17 4 22 23 22 23 23 18 19 18 19 19 20 21 20 21 21 11 24 25 24 25 25 12 26 27 26 27 27 2 11 11 115.4999 110.6517 110.6113 119.0243 117.3575 119.0256 118.83 112.9187 117.7839 118.9321 117.7152 117.5638 114.3623 119.1901 117.6897 117.6426 117.7098 114.2192 109.5123 109.3862 108.8134 109.2993 111.2165 108.5856 118.7677 115.6617 118.4386 117.8837 115.4482 115.5048 119.9366 117.7447 118.6264 114.8315 110.3366 108.8247 114.2614 108.0476 109.4398 105.6622 111.8515 109.9016 109.965 107.7961 108.2072 109.0459 125.8891 108.8698 125.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 10 10 10 10 8 8 8 9 9 9 7 7 13 13 7 7 13 13 5 5 5 6 6 6 13 13 13 14 14 15 15 18 18 19 19 3 3 3 24 24 24 25 25 25 10 10 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 12 12 8 8 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 4 22 23 2 11 18 19 20 21 11 24 25 11 24 25 14 15 14 15 16 17 16 17 1 22 23 1 22 23 1 22 23 16 17 16 17 20 21 20 21 12 26 27 12 26 27 12 26 27 1 2 1 2 1 2 179.9978 -60.2394 58.2393 -0.0059 -179.9541 -4.6285 -148.4916 148.5215 4.2619 -178.3988 63.214 -54.5934 -111.5628 130.05 12.2426 143.657 -1.8291 1.6088 -143.8773 1.8455 -143.6265 146.3148 0.8428 -60.3342 179.8498 59.9692 -130.2619 109.922 -9.9586 83.2936 -36.5225 -156.4031 -142.8401 0.1141 0.2755 143.2297 -147.2053 -1.3432 -0.1287 145.7334 178.8874 59.1925 -60.8578 -62.2508 178.0544 58.0041 52.3378 -67.3571 172.5926 178.8778 -1.0709 -60.1977 119.8536 57.6012 -122.3475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4704 LenP2D= 15794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00233 0.00405 0.00489 0.01045 0.02026 0.02125 0.02397 0.02492 0.03160 0.03178 0.03668 0.03685 0.03713 0.03954 0.04173 0.04450 0.04607 0.04653 0.05150 0.05438 0.05613 0.05698 0.05803 0.08994 0.09440 0.09628 0.10564 0.10689 0.11358 0.12159 0.12338 0.12591 0.13164 0.13590 0.15140 0.15437 0.16028 0.16860 0.17332 0.17802 0.21689 0.21943 0.22585 0.24512 0.25076 0.25979 0.26692 0.28796 0.28913 0.29691 0.30409 0.32110 0.33385 0.33467 0.33816 0.33892 0.34033 0.34049 0.34093 0.34328 0.35537 0.35604 0.35609 0.35637 0.35661 0.35700 0.35721 0.35752 0.35820 0.36413 0.37804 0.40135 0.50976 0.92572 RFO step: Lambda=-1.76005701D-08. 1 2 0.00082463 0.00000057 0.00000032 0.00000013 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 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.83725 2.63834 2.37062 2.84776 2.85599 2.81406 2.89979 2.91023 2.84657 2.06936 2.90190 2.06591 2.06777 2.06881 2.06592 2.08923 2.09024 2.87641 2.07719 2.06780 2.06790 2.07822 2.90480 2.08656 2.11033 2.86825 2.08903 2.09218 2.02233 2.01859 2.01856 2.09463 2.03624 2.06868 2.03669 1.99685 2.05890 2.05208 2.06683 2.06003 1.99430 2.06024 2.05809 2.05840 2.06925 1.99176 1.87521 1.88226 1.89265 1.96401 1.95900 1.88808 2.06234 2.01465 2.04309 2.09833 2.00727 2.01566 2.06084 2.09944 2.04213 2.00923 1.89698 1.88603 1.97397 1.91386 1.92005 1.87211 1.96440 1.94464 1.90324 1.90549 1.89410 1.84767 2.14714 1.93050 2.20545 3.13151 -1.03043 1.01033 0.00729 -3.12066 -0.00558 -2.47995 2.48040 0.00313 -2.76163 1.44575 -0.62394 -1.57417 2.63321 0.56352 2.51138 0.00960 -0.02825 -2.53003 0.04083 -2.46778 2.53859 0.02998 -1.45019 2.76372 0.62894 -2.66913 1.54478 -0.59001 1.10220 -0.96707 -3.10186 -2.51956 0.00444 0.00827 2.53227 -2.58270 0.00308 -0.00152 2.58426 -3.04490 1.09112 -0.94205 -0.98666 -3.13382 1.11619 1.06829 -1.07887 -3.11204 -2.97068 0.18511 -0.80176 2.35403 1.20440 -1.92299 -0.00003 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 0.00004 -0.00003 0.00006 -0.00004 -0.00001 -0.00005 0.00005 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00002 0.00000 0.00003 0.00000 0.00002 0.00006 -0.00001 0.00000 0.00009 0.00015 0.00005 0.00003 0.00003 0.00008 0.00003 -0.00011 0.00002 0.00002 0.00001 0.00005 -0.00005 0.00001 -0.00002 0.00004 0.00005 -0.00005 -0.00005 0.00000 0.00006 -0.00005 0.00005 -0.00001 0.00019 -0.00007 0.00014 -0.00012 -0.00009 -0.00003 0.00007 -0.00004 0.00005 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00005 0.00007 0.00001 -0.00006 -0.00006 0.00009 0.00001 0.00002 -0.00003 -0.00112 -0.00120 -0.00118 0.00016 0.00010 -0.00011 -0.00011 -0.00010 -0.00012 0.00037 0.00040 0.00037 0.00040 0.00043 0.00041 -0.00009 -0.00006 0.00004 0.00007 -0.00003 0.00008 -0.00008 0.00003 0.00033 0.00039 0.00041 0.00025 0.00031 0.00033 0.00026 0.00032 0.00033 0.00000 0.00005 0.00000 0.00005 0.00017 0.00013 -0.00001 -0.00004 0.00011 0.00017 0.00001 0.00007 0.00013 -0.00003 0.00010 0.00017 0.00001 0.00081 0.00075 0.00083 0.00076 0.00087 0.00081 -0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00015 -0.00004 -0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00007 -0.00003 -0.00005 0.00000 0.00005 -0.00004 0.00003 -0.00006 0.00004 -0.00002 -0.00002 0.00002 0.00006 -0.00001 -0.00003 -0.00003 -0.00008 0.00006 0.00001 0.00003 0.00003 -0.00005 0.00005 -0.00001 -0.00002 -0.00001 0.00003 -0.00008 0.00000 0.00008 0.00005 -0.00009 -0.00006 0.00005 0.00001 -0.00097 -0.00103 -0.00106 0.00003 0.00008 -0.00020 -0.00013 -0.00029 -0.00016 0.00003 0.00005 0.00006 0.00007 0.00009 0.00010 -0.00008 -0.00010 -0.00003 -0.00004 0.00002 -0.00012 0.00005 -0.00009 -0.00031 -0.00026 -0.00022 -0.00031 -0.00026 -0.00022 -0.00036 -0.00031 -0.00027 0.00000 -0.00015 -0.00001 -0.00015 -0.00013 0.00005 -0.00010 0.00008 -0.00013 -0.00020 -0.00004 -0.00018 -0.00024 -0.00009 -0.00020 -0.00027 -0.00011 -0.00005 0.00000 -0.00007 -0.00002 -0.00010 -0.00005 -0.00010 -0.00008 0.00006 -0.00004 0.00008 -0.00003 -0.00003 -0.00004 0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00006 0.00030 0.00001 0.00002 0.00003 0.00012 0.00004 -0.00013 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00003 0.00005 0.00001 0.00000 -0.00005 0.00000 -0.00004 0.00009 -0.00011 0.00009 -0.00003 0.00017 -0.00005 0.00020 -0.00013 -0.00013 -0.00006 -0.00001 0.00002 0.00006 0.00000 0.00004 -0.00008 0.00005 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00007 -0.00002 -0.00208 -0.00224 -0.00224 0.00019 0.00017 -0.00031 -0.00024 -0.00039 -0.00028 0.00040 0.00045 0.00043 0.00047 0.00052 0.00051 -0.00017 -0.00015 0.00001 0.00003 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00014 0.00019 -0.00006 0.00005 0.00011 -0.00010 0.00001 0.00007 0.00000 -0.00010 -0.00001 -0.00010 0.00004 0.00018 -0.00011 0.00004 -0.00002 -0.00003 -0.00003 -0.00010 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 0.00076 0.00075 0.00075 0.00074 0.00077 0.00075 2.83716 2.63826 2.37068 2.84772 2.85606 2.81404 2.89976 2.91019 2.84663 2.06938 2.90192 2.06592 2.06778 2.06882 2.06593 2.08925 2.09024 2.87638 2.07719 2.06784 2.06791 2.07823 2.90484 2.08655 2.11033 2.86829 2.08902 2.09218 2.02239 2.01889 2.01856 2.09465 2.03628 2.06880 2.03672 1.99672 2.05889 2.05212 2.06685 2.06004 1.99427 2.06027 2.05815 2.05841 2.06925 1.99171 1.87522 1.88222 1.89275 1.96390 1.95909 1.88805 2.06251 2.01460 2.04329 2.09820 2.00714 2.01560 2.06083 2.09946 2.04219 2.00922 1.89702 1.88595 1.97402 1.91384 1.92003 1.87214 1.96438 1.94463 1.90325 1.90551 1.89409 1.84767 2.14710 1.93056 2.20543 3.12943 -1.03266 1.00808 0.00748 -3.12049 -0.00589 -2.48019 2.48001 0.00285 -2.76124 1.44620 -0.62351 -1.57370 2.63374 0.56403 2.51121 0.00944 -0.02824 -2.53001 0.04081 -2.46783 2.53856 0.02992 -1.45017 2.76386 0.62913 -2.66920 1.54483 -0.58990 1.10210 -0.96706 -3.10179 -2.51956 0.00434 0.00827 2.53217 -2.58266 0.00326 -0.00162 2.58430 -3.04492 1.09110 -0.94208 -0.98677 -3.13394 1.11607 1.06820 -1.07897 -3.11215 -2.96992 0.18586 -0.80101 2.35477 1.20517 -1.92224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.003348 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.327241e-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 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 7 12 12 8 9 10 5 6 7 13 6 14 15 16 17 22 23 9 18 19 20 21 11 24 25 12 26 27 1.5014 1.3962 1.2545 1.507 1.5113 1.4891 1.5345 1.54 1.5063 1.0951 1.5356 1.0932 1.0942 1.0948 1.0932 1.1056 1.1061 1.5221 1.0992 1.0942 1.0943 1.0997 1.5372 1.1042 1.1167 1.5178 1.1055 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 8 9 5 5 6 6 7 4 4 6 6 14 4 4 5 5 16 1 1 1 4 4 22 3 3 9 9 18 3 3 8 8 20 3 3 3 11 11 24 10 10 10 12 12 26 1 1 2 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 7 13 7 13 13 14 15 14 15 15 16 17 16 17 17 4 22 23 22 23 23 18 19 18 19 19 20 21 20 21 21 11 24 25 24 25 25 12 26 27 26 27 27 2 11 11 115.8713 115.6567 115.6547 120.0136 116.6681 118.5266 116.6936 114.4109 117.9663 117.5756 118.4208 118.031 114.2648 118.0429 117.92 117.9377 118.5592 114.1195 107.4419 107.8455 108.4411 112.5294 112.2426 108.179 118.1632 115.4311 117.0604 120.2254 115.0083 115.4889 118.0774 120.2889 117.0053 115.1202 108.6889 108.0613 113.1 109.656 110.0106 107.264 112.5517 111.4197 109.0477 109.1768 108.5238 105.8634 123.0223 110.6093 126.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 10 10 10 10 8 8 8 9 9 9 7 7 13 13 7 7 13 13 5 5 5 6 6 6 13 13 13 14 14 15 15 18 18 19 19 3 3 3 24 24 24 25 25 25 10 10 26 26 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 7 7 7 12 12 8 8 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:5,6,11,10,8,9,7,4,12,3,2,1/E:(1,2)(5,6)/CRV:9.3,11.1/rA:27OO1NCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s3;s3s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307138 0.000000 4.792177 4.259639 0.000000 2.386108 4.184044 7.159454 0.000000 3.007751 5.001548 7.444542 1.497352 0.000000 3.616499 5.172262 8.322666 1.497446 1.500658 0.000000 1.431347 2.716367 6.100036 1.489992 2.574306 2.574404 0.000000 6.054300 5.093321 1.455950 8.440099 8.786902 9.578727 7.273641 0.000000 5.645234 4.992676 1.456068 7.975824 8.430067 9.256465 6.907864 1.500917 0.000000 3.701217 2.817031 1.457613 6.083079 6.522355 7.219717 4.879990 2.396117 2.395629 0.000000 2.343011 2.432578 2.449268 4.713904 5.093165 5.899535 3.677237 3.749307 3.404445 1.525888 0.000000 1.366340 1.223270 3.795883 3.646061 4.293763 4.784878 2.366335 4.911850 4.639013 2.516409 1.512094 0.000000 2.865349 4.694278 7.480547 1.082438 2.214357 2.230974 2.155898 8.778942 8.139345 6.468888 5.078715 4.113756 0.000000 3.732552 5.891751 7.954401 2.219782 1.083187 2.221987 3.471861 9.351625 8.893840 7.167931 5.678381 5.066741 2.499839 0.000000 2.893746 4.743561 6.922682 2.232665 1.083232 2.220310 2.767376 8.238933 8.036654 6.046038 4.683337 4.010073 3.104812 1.820633 0.000000 3.890000 5.044507 8.431442 2.235328 2.220927 1.082888 2.771905 9.603178 9.436619 7.252866 6.063854 4.854064 3.126472 3.096797 2.504324 0.000000 4.545964 6.132565 9.295386 2.218943 2.222067 1.083363 3.471230 10.571097 10.174217 8.208999 6.859426 5.754736 2.522894 2.508180 3.097733 1.819024 0.000000 6.199113 4.848951 2.192731 8.564199 9.010458 9.655076 7.282123 1.082354 2.229684 2.526958 4.038829 4.932597 8.950597 9.674224 8.466201 9.582981 10.662571 0.000000 6.888062 6.056492 2.157465 9.261271 9.483361 10.359363 8.151958 1.081917 2.223104 3.320543 4.560526 5.810229 9.625457 10.002681 8.868444 10.379347 11.362074 1.829862 0.000000 6.279553 5.914946 2.156215 8.544759 8.924154 9.856558 7.600883 2.221992 1.082485 3.319644 4.082286 5.421921 8.633645 9.276879 8.551261 10.120140 10.738346 3.115835 2.510840 0.000000 5.531682 4.690958 2.205223 7.799057 8.437280 9.131452 6.676382 2.231431 1.081920 2.546527 3.507368 4.487407 7.885616 8.936982 8.153252 9.322130 10.011781 2.534795 3.113575 1.823729 0.000000 2.071724 2.693603 6.348802 2.121641 3.484816 3.218460 1.096197 7.428420 6.963076 5.069205 4.025140 2.646679 2.361519 4.287072 3.828628 3.421909 3.922516 7.355717 8.384783 7.687871 6.564266 0.000000 2.064995 2.659716 6.327502 2.146113 2.872204 2.636834 1.096778 7.406367 7.257392 5.034811 4.007125 2.623593 3.039160 3.917071 2.798565 2.385816 3.629631 7.308805 8.258567 8.034111 7.074699 1.780718 0.000000 3.989302 2.789792 2.089507 6.295038 6.645493 7.262025 5.026184 2.658889 3.188773 1.098939 2.138926 2.756205 6.837464 7.388466 6.047169 7.136800 8.301518 2.510919 3.455525 4.137934 3.414118 5.300899 4.939434 0.000000 3.973393 2.660250 2.156403 6.278762 6.945100 7.475646 4.981543 2.673667 2.461261 1.099348 2.157194 2.700254 6.572377 7.628158 6.595965 7.505905 8.424038 2.516111 3.734884 3.482590 2.139990 4.930716 5.178125 1.751722 0.000000 2.580646 3.105545 2.697201 4.784288 5.241051 6.116040 3.933873 4.042724 3.283508 2.160897 1.096420 2.121784 4.919553 5.666462 5.004951 6.455777 6.979033 4.481473 4.843606 3.761485 3.291162 4.159037 4.517565 3.053431 2.538667 0.000000 2.566617 3.122911 2.711263 4.765835 4.812307 5.799473 3.925269 4.069316 3.924438 2.161676 1.096383 2.127082 5.246625 5.339643 4.226946 5.948579 6.783528 4.478811 4.681441 4.468416 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0.90114 0.92607 0.93102 0.94478 0.96617 0.98877 1.01754 1.05380 1.07497 1.08129 1.11468 1.12389 1.12901 1.15656 1.15764 1.20982 1.21356 1.25393 1.26082 1.27424 1.32908 1.39737 1.53612 1.66157 1.77405 22.41467 22.42295 22.48488 22.56083 22.56796 22.61121 22.62713 22.65096 22.67496 31.52832 41.51816 41.55258 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80208 -18.75888 -13.99807 -10.02258 -9.94881 -9.91672 -9.91595 -9.91585 -9.90872 -9.90064 -9.90017 -9.89594 -1.02841 -0.94929 -0.91340 -0.80625 -0.72714 -0.67874 -0.61922 -0.56089 -0.54832 -0.54006 -0.52286 -0.50325 -0.46683 -0.45765 -0.45171 -0.43477 -0.43220 -0.41105 -0.40122 -0.38942 -0.36148 -0.33942 -0.33388 -0.33260 -0.32340 -0.31670 -0.30131 -0.28937 -0.27783 -0.26906 -0.26400 -0.25278 -0.22711 -0.18705 -0.03426 0.06180 0.06788 0.08599 0.09054 0.09312 0.09712 0.10022 0.10858 0.11545 0.12833 0.13514 0.14216 0.15172 0.15915 0.16807 0.17310 0.18342 0.19631 0.20220 0.21204 0.21523 0.22413 0.22767 0.24478 0.25041 0.26281 0.26643 0.26976 0.27793 0.28665 0.28900 0.29499 0.30371 0.30506 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9.755532 2.521558 3.169126 1.851666 0.000000 2.119877 2.691776 6.435732 2.183470 3.550677 3.147405 1.105572 7.544465 7.042254 5.103241 4.109312 2.706480 2.560729 4.416304 3.854363 3.224380 3.866034 7.459723 8.512815 7.734319 6.593104 0.000000 2.127999 2.688930 6.448472 2.180350 2.804225 2.766779 1.106109 7.711653 7.365181 5.178217 4.101809 2.707739 3.120203 3.849242 2.615216 2.553564 3.802155 7.757496 8.544609 7.998946 7.174909 1.791316 0.000000 4.095556 2.741328 2.110983 6.450210 7.097414 7.657825 5.152636 2.959989 3.411100 1.104160 2.173441 2.764406 6.814573 7.784742 6.682072 7.651403 8.628140 2.985478 3.661605 4.284480 3.695389 5.290869 5.104856 0.000000 4.033307 2.928386 2.183926 6.359705 7.304616 7.721416 5.123975 2.700125 2.685092 1.116737 2.187412 2.811793 6.460980 7.925321 7.151985 7.855760 8.560017 2.467522 3.739368 3.720197 2.437105 4.994936 5.414104 1.788337 0.000000 2.555049 3.238566 2.748806 4.788939 5.534649 6.277268 4.009666 4.012151 3.089450 2.196825 1.105466 2.151307 4.726662 5.904553 5.499531 6.705640 7.039367 4.405712 4.889547 3.549852 2.922002 4.278107 4.573301 3.102747 2.556641 0.000000 2.720490 3.111859 2.644289 4.976018 5.332369 6.269298 4.112759 4.138510 3.685470 2.167810 1.107134 2.144115 5.258252 5.784645 4.951639 6.536505 7.189191 4.666786 4.775219 4.084191 3.985850 4.674750 4.273917 2.524505 3.097220 1.765472 0.000000 3.1813802 0.2775990 0.2650188 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 5253 NPrTT= 26403 LenC2= 4666 LenP2D= 15576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.39D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.064278243729 -556.150097345073 -0.085819101343 -556.219230147085 -0.069132802012 -555.774124576281 0.445105570803 -556.279995839391 -0.505871263110 -556.314666637854 -0.034670798462 -556.321543586808 -0.006876948955 -556.321736839700 -0.000193252892 -556.321746454326 -0.000009614625 -556.322124542033 -0.000378087707 -556.322124747995 -0.000000205962 -556.322124714100 0.000000033895 -556.322124782858 -0.000000068757 -556.322124794552 -0.000000011695 -556.322124794826 -0.000000000274 -556.322124794851 -0.000000000025 -556.322124794844 0.000000000006 -556.322124795 17 5.546928443181e+02 -2.667579211817e+03 8.717963378176e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 4160749568 MDV= 4096527890 LenX= 4096527890 LenY= 4096504949 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94400994e-01 -6.56710508e-02 -3.43690056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005861349 -0.018345777 -0.003920385 0.003997236 0.045458177 0.006260714 0.028264473 -0.009895241 0.009952835 -0.016605940 0.005180775 -0.014801533 -0.000192981 -0.021959666 0.010775204 0.025450026 0.008295743 0.004663261 0.021746291 0.017105287 -0.000351692 -0.028000876 0.003977478 0.006710397 -0.024329278 -0.011085861 -0.023095291 0.025590162 0.003382628 0.016544872 -0.002321714 0.005463255 -0.001747170 -0.023518939 -0.039109143 -0.003063009 0.004465403 -0.003169823 -0.007528872 0.001107649 -0.006697048 -0.001776494 -0.005831824 -0.001619822 0.004053655 -0.000230304 0.006672762 0.004344481 0.007005727 0.000805054 -0.001759706 -0.000617184 0.010090049 0.001987647 -0.006161822 -0.002683111 0.006102278 -0.003455533 -0.006110937 -0.005928956 0.003999672 0.007253271 -0.006323206 -0.002442248 0.007765321 -0.001923907 0.000218233 0.004797509 0.004795307 0.000274900 0.001536747 0.005317859 -0.003009105 0.006842827 -0.005891714 0.000683419 -0.007250372 -0.003419472 -0.000224091 -0.006700082 0.000022897 0.045458177 0.012335335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.341696264240 -556.341728574042 -0.000032309802 -556.341728689906 -0.000000115863 -556.341728787125 -0.000000097220 -556.341728822144 -0.000000035019 -556.341728826298 -0.000000004154 -556.341728826566 -0.000000000267 -556.341728826592 -0.000000000026 -556.341728826589 0.000000000003 -556.341728827 9 5.536698051136e+02 -2.635178624772e+03 8.563441042586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 4160749568 MDV= 4096527890 LenX= 4096527890 LenY= 4096504949 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.800064 -18.757277 -14.001362 -10.025129 -9.955925 -9.924557 -9.924274 -9.923816 -9.916784 -9.910220 -9.907941 -9.904044 -1.002157 -0.924817 -0.879285 -0.789469 -0.722391 -0.668678 -0.618622 -0.554912 -0.544381 -0.535882 -0.518780 -0.498599 -0.454917 -0.453049 -0.442775 -0.428900 -0.424475 -0.405062 -0.393994 -0.387519 -0.353669 -0.347231 -0.332645 -0.332156 -0.326426 -0.309179 -0.300331 -0.288641 -0.276771 -0.264749 -0.261591 -0.250960 -0.223141 -0.186679 -0.042107 0.044043 0.060058 0.070633 0.083174 0.088160 0.093962 0.097093 0.098635 0.110146 0.114675 0.124349 0.131996 0.141516 0.146376 0.160860 0.165009 0.170295 0.180992 0.199868 0.212662 0.217096 0.222174 0.222789 0.229948 0.245750 0.247103 0.259861 0.264726 0.265516 0.276443 0.285651 0.291046 0.299235 0.302393 0.308863 0.313676 0.317604 0.334247 0.357434 0.360349 0.367167 0.377673 0.394179 0.396302 0.405075 0.424874 0.427484 0.441516 0.445104 0.457221 0.472189 0.485473 0.511731 0.525812 0.549906 0.590843 0.652030 0.667705 0.703050 0.767824 0.804975 0.819076 0.835737 0.843564 0.869152 0.884537 0.894905 0.914141 0.919684 0.922291 0.962855 0.975094 0.996238 1.031064 1.075952 1.085907 1.102170 1.109492 1.115804 1.140365 1.170344 1.180591 1.190790 1.221022 1.246994 1.269796 1.321963 1.379094 1.503377 1.654423 1.752798 22.391300 22.424302 22.469696 22.552121 22.559480 22.594194 22.608451 22.630880 22.659904 31.507346 41.510962 41.548577 29.115531 29.117182 22.048707 15.957357 15.959034 15.958555 15.957705 15.957220 15.957569 15.955151 15.958189 15.957927 2.483482 2.809607 1.728028 1.470084 1.497719 1.635362 1.652112 1.366653 1.368283 1.571337 1.345255 1.688268 1.243393 1.072124 1.020856 1.194479 1.248291 1.872155 1.338423 1.539434 1.385277 1.362773 1.180191 1.335318 1.057682 1.407403 1.994339 1.462506 1.505338 1.377575 1.685257 1.949802 2.395484 1.690484 2.258173 2.162298 1.350418 1.530139 1.207303 1.296249 1.138573 1.271858 1.072351 1.335856 1.264549 1.279960 1.268639 1.352788 1.274863 1.209478 1.288933 1.800495 1.911396 1.252622 1.024365 1.176769 1.245729 1.334582 1.382054 1.270475 1.363629 1.409672 1.612162 1.598767 1.593632 1.333323 0.950512 1.330986 1.479248 1.521791 1.396308 1.700599 1.667919 1.739595 1.354634 2.335248 2.395396 2.311859 1.534072 2.026453 2.471822 2.599867 2.298984 2.031441 2.097786 1.727905 2.377867 3.035847 2.176383 1.978072 1.831661 2.261341 2.285448 2.472289 2.329586 2.348940 2.380116 2.712251 2.620435 2.771736 2.899535 3.008590 2.897531 2.910500 3.011284 2.973639 2.904510 2.816094 2.776439 2.617807 2.534958 2.617253 2.592743 2.801306 2.588845 2.706700 2.582710 2.521606 2.806570 2.798431 3.011092 2.809454 3.434997 3.547028 5.046339 5.315713 57.405904 57.423633 57.408143 57.401167 57.405552 57.378548 57.378249 57.376923 57.382699 80.072452 105.850346 105.841133 5.536698051136D+02 PT1389.100S 2017-05-23T17:07:31.000+02:00 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.219369 -0.226549 -0.050637 -0.157457 -0.485438 -0.530206 -0.317819 -0.433666 -0.466869 -0.396214 -0.532430 0.243903 0.255978 0.244493 0.239373 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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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13243 0.85923 0.95359 0.90088 0.97784 1.19316 1.23691 0.15810 0.39982 0.44788 1.13253 0.85917 0.97601 0.85788 1.30592 1.04545 1.02498 0.44944 0.23811 0.36119 1.15984 0.83030 0.87547 0.83097 0.86471 1.05664 0.97325 0.03110 0.28591 0.18340 1.17423 0.81429 0.73391 0.50834 0.84768 0.88842 0.91364 0.03165 0.08292 0.16219 1.17424 0.81443 0.73508 0.58523 0.89483 0.86355 0.91530 0.16692 0.12126 0.19864 1.17424 0.81445 0.73318 0.58974 0.85810 0.88921 0.92547 0.13486 0.15605 0.22922 1.17445 0.81414 0.75195 0.62296 0.72497 0.88649 0.96744 0.02741 0.12140 0.19794 1.17430 0.81434 0.74877 0.59557 0.83442 0.92731 0.88103 0.11615 0.18219 0.13885 1.17430 0.81434 0.74918 0.59605 0.87770 0.94167 0.82227 0.15935 0.19896 0.08544 1.17436 0.81424 0.73723 0.63124 0.81016 0.85628 0.95722 0.04749 0.11295 0.25515 1.17422 0.81415 0.72665 0.64503 0.84986 0.90291 0.94182 0.08311 0.15705 0.21676 1.17467 0.81397 0.80761 0.25210 0.85358 0.84294 0.72939 0.03624 0.07659 0.15336 0.51599 0.23336 0.51357 0.24602 0.51259 0.25910 0.51259 0.26034 0.51362 0.24068 0.51238 0.27134 0.51493 0.24450 0.51498 0.24509 0.51221 0.27352 0.51214 0.25301 0.51191 0.26966 0.51282 0.23443 0.51137 0.30449 0.50677 0.24689 0.50287 0.23370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.259852 -0.250691 -0.091598 -0.157274 -0.469483 -0.504537 -0.289138 -0.412930 -0.419262 -0.396326 -0.511560 0.259556 0.250645 0.240404 0.228313 0.227063 0.245695 0.216276 0.240564 0.239933 0.214269 0.234849 0.218429 0.252749 0.184139 0.246334 0.263434 0.00000 2.86922924e-01 -1.72787831e-01 -6.90819916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7293 -0.4392 -1.7559 1.9514 -60.1398 -77.6577 -71.6430 -2.2367 2.5707 -0.7533 9.6737 -7.8442 -1.8295 -2.2367 2.5707 -0.7533 -1.4695 -11.6825 -14.6324 2.4112 13.2190 -19.3871 7.3318 -2.0101 -12.6820 -1.6682 -4692.6470 -375.5909 -207.3546 21.2245 -71.1713 20.4709 -42.7296 0.8923 -34.6839 -858.2194 -852.8336 -98.7583 38.1825 7.8352 6.0889 0 -556.3417288 3.635E-9 1.526E-5 7.1921594,-5.8320014,-1.360158,-1.6629123,1.9112485,-0.5600707 C01 [X(C9H15N1O2)] 0.2869229 -0.1727878 -0.6908199 @ 0.000021652 0.000042104 -0.000010130 0.000005774 0.000041882 0.000004425 0.000001483 0.000034713 0.000026585 0.000028934 -0.000011099 0.000014694 -0.000001493 0.000001430 0.000007926 -0.000007313 -0.000004905 -0.000011639 -0.000046297 -0.000033268 0.000007796 0.000019479 -0.000002515 -0.000015288 -0.000022947 -0.000009511 -0.000009657 0.000008946 -0.000002832 -0.000013499 0.000014558 0.000012063 0.000018153 0.000000631 -0.000062710 -0.000016125 -0.000008881 -0.000006696 -0.000001490 -0.000003487 -0.000004183 0.000007504 -0.000000978 0.000002477 0.000006813 0.000002293 0.000004002 -0.000003246 0.000004533 -0.000003848 0.000001893 -0.000013437 0.000004478 0.000002892 -0.000009006 0.000003178 0.000001565 0.000005196 -0.000005218 0.000009431 0.000002728 -0.000003003 0.000000110 0.000008311 -0.000001747 -0.000013717 -0.000001581 0.000014308 -0.000004744 -0.000008569 -0.000000701 -0.000005484 0.000004502 -0.000000975 -0.000001522 -0.000007261 -0.000007528 0.000001199 0.000002231 0.000000106 -0.000004445 154.10179999999997 AuxInfo=1/0/N:5,6,11,10,8,9,7,4,12,3,2,1/E:(1,2)(5,6)/CRV:9.3,11.1/rA:27OO1NCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s3;s3s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000057565 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:5,6,11,10,8,9,7,4,12,3,2,1/E:(1,2)(5,6)/CRV:9.3,11.1/rA:27OO1NCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s3;s3s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14764.inp" -scrdir="/scratch/" chk=000057565-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000057565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000118 0.000030 0.093409 0.032979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.241507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.8230149031 150 348 150 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:5,6,11,10,8,9,7,4,12,3,2,1/E:(1,2)(5,6)/CRV:9.3,11.1/rA:27OO1NCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s3;s3s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330645 0.000000 4.855112 4.343545 0.000000 2.424680 4.225723 7.260821 0.000000 3.283149 5.132743 7.862121 1.534501 0.000000 3.818378 5.293267 8.645892 1.540030 1.535621 0.000000 1.501408 2.751259 6.224943 1.506338 2.633662 2.618486 0.000000 6.172919 5.359854 1.506971 8.582820 9.286049 9.982148 7.480324 0.000000 5.546170 5.282735 1.511324 7.861926 8.586513 9.338966 6.944933 1.522133 0.000000 3.759374 2.888858 1.489139 6.177710 6.915682 7.519828 4.991570 2.536096 2.539762 0.000000 2.396832 2.476957 2.459133 4.807854 5.475292 6.191589 3.790255 3.818131 3.307290 1.537155 0.000000 1.396150 1.254480 3.825230 3.717282 4.554046 5.002810 2.456178 5.052812 4.676168 2.540900 1.517811 0.000000 2.749334 4.714749 7.375800 1.095058 2.249937 2.255214 2.198099 8.649194 7.771451 6.373950 4.988719 4.072606 0.000000 3.944260 6.007164 8.310749 2.263459 1.093232 2.269649 3.537274 9.754988 8.929824 7.503183 5.999965 5.278062 2.538842 0.000000 3.300221 4.900175 7.555474 2.259769 1.094217 2.266000 2.814474 9.006921 8.440218 6.637576 5.254959 4.377154 3.141050 1.837296 0.000000 4.157512 5.184098 8.876107 2.270568 2.265375 1.094768 2.797380 10.180349 9.688707 7.662264 6.452848 5.136460 3.151720 3.157582 2.562772 0.000000 4.681545 6.234218 9.525913 2.267936 2.271224 1.093238 3.516090 10.845184 10.115759 8.419958 7.070761 5.918564 2.544044 2.578582 3.161274 1.836258 0.000000 6.362609 5.221101 2.245631 8.749036 9.580358 10.122463 7.543574 1.099201 2.246651 2.696508 4.145318 5.141917 8.826778 10.133580 9.333314 10.250653 10.979826 0.000000 7.046974 6.247080 2.210099 9.461247 10.058008 10.836718 8.378078 1.094234 2.278408 3.427016 4.655306 5.939520 9.563460 10.499065 9.706023 11.022537 11.725475 1.850011 0.000000 6.081137 6.131770 2.214714 8.309805 8.920825 9.796992 7.540353 2.279150 1.094286 3.430958 3.922605 5.380287 8.160145 9.144407 8.782566 10.228675 10.540219 3.169458 2.624889 0.000000 5.318088 5.085977 2.249022 7.540659 8.427551 9.045609 6.638451 2.246449 1.099747 2.699414 3.336706 4.509951 7.348007 8.780745 8.407362 9.425210 9.755532 2.521558 3.169126 1.851666 0.000000 2.119877 2.691775 6.435732 2.183470 3.550676 3.147405 1.105572 7.544465 7.042254 5.103241 4.109312 2.706480 2.560730 4.416304 3.854363 3.224380 3.866034 7.459723 8.512815 7.734318 6.593104 0.000000 2.127998 2.688929 6.448472 2.180350 2.804224 2.766779 1.106110 7.711653 7.365181 5.178217 4.101810 2.707738 3.120204 3.849242 2.615216 2.553564 3.802155 7.757496 8.544608 7.998945 7.174909 1.791316 0.000000 4.095556 2.741328 2.110984 6.450209 7.097413 7.657825 5.152636 2.959990 3.411101 1.104160 2.173440 2.764406 6.814573 7.784742 6.682072 7.651404 8.628140 2.985478 3.661605 4.284480 3.695390 5.290868 5.104856 0.000000 4.033307 2.928386 2.183926 6.359705 7.304616 7.721416 5.123976 2.700125 2.685092 1.116737 2.187412 2.811793 6.460981 7.925321 7.151985 7.855761 8.560017 2.467521 3.739367 3.720197 2.437105 4.994936 5.414104 1.788337 0.000000 2.555049 3.238566 2.748806 4.788939 5.534649 6.277268 4.009666 4.012151 3.089450 2.196824 1.105465 2.151307 4.726663 5.904553 5.499532 6.705641 7.039367 4.405712 4.889546 3.549851 2.922002 4.278107 4.573301 3.102747 2.556641 0.000000 2.720490 3.111859 2.644289 4.976018 5.332369 6.269297 4.112759 4.138510 3.685470 2.167809 1.107134 2.144115 5.258252 5.784645 4.951640 6.536505 7.189191 4.666785 4.775218 4.084191 3.985850 4.674750 4.273917 2.524504 3.097220 1.765472 0.000000 C9H15NO2 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 0 154.10179999999997 AuxInfo=1/0/N:5,6,11,10,8,9,7,4,12,3,2,1/E:(1,2)(5,6)/CRV:9.3,11.1/rA:27OO1NCCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s1s4;s3;s3s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s7;s7;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1813808 0.2775990 0.2650188 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= 5253 NPrTT= 26403 LenC2= 4666 LenP2D= 15576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.39D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.100890537728 -556.175595554745 -0.074705017016 -556.215550138600 -0.039954583855 -555.910284339192 0.305265799408 -556.317255798379 -0.406971459187 -556.340342686226 -0.023086887847 -556.341758466272 -0.001415780046 -556.341818317471 -0.000059851199 -556.341825953963 -0.000007636492 -556.341687083911 0.000138870052 -556.341687073585 0.000000010326 -556.341687209654 -0.000000136069 -556.341687226145 -0.000000016491 -556.341687227886 -0.000000001741 -556.341687227999 -0.000000000113 -556.341687228045 -0.000000000046 -556.341687228052 -0.000000000006 -556.341687228 17 5.536699747751e+02 -2.635178932535e+03 8.563442556289e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862852. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.70D-15 1.19D-09 XBig12= 1.18D+02 3.33D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.70D-15 1.19D-09 XBig12= 5.94D+01 2.09D+00. 81 vectors produced by pass 2 Test12= 5.70D-15 1.19D-09 XBig12= 1.60D-01 5.23D-02. 81 vectors produced by pass 3 Test12= 5.70D-15 1.19D-09 XBig12= 6.43D-05 8.49D-04. 40 vectors produced by pass 4 Test12= 5.70D-15 1.19D-09 XBig12= 3.51D-09 5.45D-06. 3 vectors produced by pass 5 Test12= 5.70D-15 1.19D-09 XBig12= 1.29D-13 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 367 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.821 1.067 99.221 -0.914 -0.798 83.439 183.903 5.719 184.616 -1.897 -3.519 141.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.400S 2017-05-23T17:13:43.000+02:00 -18.80006 -18.75728 -14.00136 -10.02513 -9.95592 -9.92455 -9.92427 -9.92382 -9.91678 -9.91022 -9.90794 -9.90404 -1.00216 -0.92482 -0.87928 -0.78947 -0.72239 -0.66868 -0.61862 -0.55491 -0.54438 -0.53588 -0.51878 -0.49860 -0.45492 -0.45304 -0.44277 -0.42890 -0.42447 -0.40506 -0.39399 -0.38752 -0.35367 -0.34723 -0.33265 -0.33215 -0.32643 -0.30918 -0.30033 -0.28864 -0.27677 -0.26475 -0.26159 -0.25096 -0.22314 -0.18668 -0.04211 0.04405 0.06007 0.07063 0.08318 0.08816 0.09396 0.09710 0.09864 0.11014 0.11467 0.12435 0.13200 0.14152 0.14638 0.16086 0.16501 0.17029 0.18099 0.19986 0.21266 0.21710 0.22218 0.22279 0.22995 0.24577 0.24712 0.25988 0.26473 0.26551 0.27646 0.28565 0.29105 0.29924 0.30240 0.30887 0.31369 0.31761 0.33426 0.35744 0.36036 0.36716 0.37768 0.39418 0.39632 0.40508 0.42488 0.42749 0.44152 0.44511 0.45723 0.47219 0.48549 0.51173 0.52581 0.54990 0.59085 0.65204 0.66771 0.70304 0.76783 0.80499 0.81909 0.83577 0.84357 0.86916 0.88454 0.89490 0.91415 0.91970 0.92229 0.96287 0.97510 0.99624 1.03107 1.07595 1.08591 1.10217 1.10950 1.11580 1.14037 1.17034 1.18059 1.19079 1.22102 1.24700 1.26980 1.32198 1.37913 1.50338 1.65442 1.75280 22.39130 22.42431 22.46970 22.55213 22.55948 22.59419 22.60845 22.63089 22.65991 31.50735 41.51096 41.54858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.259875 -0.250675 -0.091588 -0.157263 -0.469498 -0.504502 -0.289032 -0.412929 -0.419270 -0.396216 -0.511575 0.259505 0.250626 0.240402 0.228314 0.227048 0.245674 0.216295 0.240527 0.239950 0.214242 0.234832 0.218406 0.252724 0.184109 0.246327 0.263441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.259875 -0.250675 -0.091588 0.093363 -0.000781 -0.031779 0.164205 0.043893 0.034922 0.040617 -0.001807 0.259505 0.00000 -2.88857596e-01 -4.17921028e-01 5.75619967e-01 1.44820812e+02 1.06678774e+00 9.92209214e+01 -9.13915608e-01 -7.97607714e-01 8.34389710e+01 -23.0011 -17.3208 -7.5828 -0.0009 0.0001 0.0007 5.2458 32.3178 33.5361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.0585 31.0272 33.4638 56.8228 79.1171 107.5956 150.9470 176.1204 231.5423 261.2237 277.6435 359.8440 377.3009 415.3666 497.8101 558.9311 649.9374 727.1853 765.1150 785.4081 797.1267 810.9868 816.9611 825.4954 863.3352 895.8109 928.4430 937.7153 972.9713 989.8046 1007.0471 1038.4833 1055.3532 1062.3342 1064.7866 1078.3716 1085.9884 1103.4081 1121.7681 1131.4439 1145.5701 1156.3420 1164.3423 1189.4040 1214.2313 1233.8129 1259.0181 1274.5344 1300.5745 1330.6135 1377.6987 1403.3059 1440.7304 1443.1799 1453.9420 1466.0741 1467.6117 1473.9616 1478.7649 1632.3570 2898.6851 2999.9142 3004.3751 3047.3561 3050.8107 3062.0514 3064.1715 3068.0767 3096.0649 3105.9265 3133.0481 3163.6893 3181.0048 3194.0202 3213.5283 2.7435 3.3975 5.0376 3.4687 3.1515 2.7686 2.9723 3.7375 3.5514 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