Gaussian 09 GINC-KIMIK2027 CBGUSER 000222691 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,12,5,4,3,1,2/CRV:7.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s5;s6;s7;s9;s2s3s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5054.inp" -scrdir="/scratch/" chk=000222691.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 000222691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 24 7 12 12 12 28 29 6 7 8 9 13 14 10 15 16 17 18 11 19 20 21 22 23 25 26 27 1.444 0.9808 1.4798 1.3829 1.2144 1.3847 1.0061 1.0081 1.5408 1.5595 1.5256 1.532 1.1091 1.1075 1.5153 1.1143 1.0986 1.0987 1.0936 1.5272 1.107 1.113 1.0962 1.1012 1.098 1.0956 1.0959 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 A50 5 7 12 12 28 1 1 1 6 6 7 5 5 5 9 9 13 2 2 2 5 5 10 5 5 5 16 16 17 6 6 6 11 11 19 7 7 7 21 21 22 9 9 9 25 25 26 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 24 12 28 29 29 6 7 8 7 8 8 9 13 14 13 14 14 5 10 15 10 15 15 16 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 3 4 4 110.2616 116.5716 121.3576 119.4423 117.9607 107.425 108.6997 103.8225 112.0793 113.419 110.9028 114.0671 108.1419 109.2332 110.145 109.7407 105.118 104.7504 104.4485 108.9812 114.2493 111.3329 112.4214 110.6641 110.7626 112.3765 106.1267 107.9581 108.7125 111.4256 110.2487 109.9376 109.5614 109.33 106.1973 111.4959 111.3922 111.098 107.5622 107.8741 107.2167 111.8105 111.6231 110.9448 107.5347 107.4942 107.2032 124.3675 108.88 126.7418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 12 12 12 7 7 28 28 29 29 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 13 13 13 14 14 14 2 2 2 5 5 5 15 15 15 6 6 6 19 19 19 20 20 20 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 7 8 5 10 15 3 4 2 3 2 3 9 13 14 9 13 14 9 13 14 2 10 15 2 10 15 2 10 15 16 17 18 16 17 18 16 17 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 69.0723 -52.4049 -170.5157 116.9415 -122.6333 -2.2923 -3.837 175.0392 5.1119 -176.0457 172.1341 -9.0235 178.3966 55.4906 -58.4 -62.2671 174.8269 60.9363 64.2653 -58.6407 -172.5312 61.2617 -52.4152 178.9012 -57.3234 -171.0003 60.3162 174.7943 61.1174 -67.5662 -69.2282 48.1888 169.9998 47.0442 164.4612 -73.7277 174.195 -68.388 53.423 -173.9815 -52.1028 64.6465 -52.173 69.7057 -173.5451 63.0909 -175.0304 -58.2811 166.4599 -73.3698 46.0939 -79.6847 40.4856 159.9494 48.4476 168.6179 -71.9184 60.9721 -59.5392 -179.0366 -61.3037 178.185 58.6876 -177.3028 62.1859 -57.3115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28269 LenC2= 5437 LenP2D= 18586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.27D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00347 0.00355 0.00416 0.00441 0.00621 0.00851 0.01175 0.01646 0.01898 0.02021 0.03313 0.03655 0.03996 0.04306 0.04717 0.04875 0.05365 0.05502 0.05538 0.05561 0.05701 0.05743 0.05808 0.06362 0.06730 0.07312 0.08177 0.08308 0.08921 0.12084 0.12648 0.15112 0.15835 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16011 0.16087 0.16224 0.16770 0.17185 0.18422 0.20465 0.21911 0.22423 0.24945 0.24997 0.26713 0.27368 0.28791 0.29538 0.29896 0.30189 0.31237 0.32311 0.32386 0.32707 0.32906 0.32959 0.33558 0.33784 0.33852 0.33923 0.34096 0.34122 0.34153 0.34193 0.34650 0.36576 0.39198 0.46313 0.46739 0.48070 0.49559 0.51068 0.87494 RFO step: Lambda=-1.11481928D-06. 1 2 3 0.00216345 0.00000387 0.00000000 0.00000248 0.00000085 0.00000085 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 A50 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 2.81083 1.87660 2.84792 2.66353 2.37390 2.60448 1.92167 1.91978 2.93822 2.94676 2.90534 2.92394 2.09374 2.09667 2.89170 2.08792 2.08544 2.08268 2.08677 2.91925 2.09289 2.09200 2.08625 2.08470 2.08529 2.09110 2.09021 2.08870 1.86343 2.04203 2.10596 2.06925 2.10699 1.89166 1.89226 1.82538 1.95286 1.95486 1.94071 2.03088 1.85877 1.90030 1.90994 1.90013 1.85596 1.85104 1.85851 1.86964 2.00850 1.92486 1.94252 1.91293 1.92111 1.95163 1.88326 1.89337 1.90005 1.95073 1.91608 1.92087 1.90561 1.89745 1.87126 1.92976 1.92993 1.92121 1.89362 1.88309 1.90530 1.94157 1.93471 1.94189 1.88126 1.88276 1.87903 2.18358 1.90544 2.19416 1.14721 -0.97603 -3.04793 2.04736 -2.08846 -0.00842 -0.04706 3.09530 -0.04497 3.09739 -3.13907 0.00329 3.03602 0.90188 -1.09288 -1.16158 2.98746 0.99271 1.03117 -1.10298 -3.09773 0.99272 -1.05687 3.01135 -1.09252 3.14108 0.92612 2.99016 0.94058 -1.27439 -1.22781 0.84085 2.95511 0.81723 2.88589 -1.28304 3.01662 -1.19790 0.91636 -3.11878 -1.00154 1.05420 -1.01171 1.10553 -3.12191 1.01004 3.12728 -1.10016 3.02000 -1.16555 0.94110 -1.21781 0.87982 2.98646 0.98814 3.08577 -1.09077 1.03556 -1.05746 3.13531 -1.08772 3.10245 1.01203 -3.12387 1.06630 -1.02412 -0.00019 0.00007 -0.00001 0.00004 0.00033 0.00008 0.00004 0.00007 0.00000 0.00003 0.00009 -0.00012 0.00005 0.00006 0.00000 0.00004 0.00009 0.00006 -0.00002 -0.00003 0.00005 -0.00004 0.00004 0.00004 0.00002 0.00007 0.00009 0.00005 -0.00028 -0.00025 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00017 -0.00011 -0.00002 -0.00008 -0.00005 0.00010 0.00003 0.00001 -0.00010 0.00001 0.00003 0.00003 -0.00006 0.00000 -0.00001 0.00003 0.00004 0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00004 0.00005 0.00002 0.00002 -0.00007 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00005 0.00010 0.00002 0.00007 -0.00006 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00006 -0.00005 0.00005 0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00011 0.00005 -0.00033 -0.00005 0.00021 0.00008 0.00009 0.00007 0.00000 0.00001 0.00016 0.00000 0.00004 0.00006 0.00023 0.00000 0.00006 0.00006 0.00005 0.00002 0.00007 -0.00005 0.00005 0.00005 0.00006 0.00011 0.00012 0.00007 -0.00045 -0.00043 0.00001 -0.00007 0.00013 -0.00009 -0.00002 0.00025 0.00006 -0.00003 -0.00015 0.00010 -0.00012 -0.00013 -0.00007 0.00006 0.00017 -0.00008 0.00006 -0.00003 -0.00003 -0.00005 0.00013 -0.00009 0.00012 -0.00018 0.00010 0.00003 0.00002 -0.00010 -0.00007 0.00008 -0.00007 0.00013 0.00003 -0.00012 0.00003 -0.00011 0.00012 0.00001 0.00008 0.00002 0.00004 -0.00011 -0.00002 0.00005 0.00002 -0.00009 -0.00007 0.00015 -0.00021 -0.00022 -0.00015 0.00125 0.00120 0.00136 0.00032 0.00052 0.00094 0.00114 -0.00105 -0.00085 -0.00095 -0.00083 -0.00091 -0.00100 -0.00088 -0.00096 -0.00117 -0.00106 -0.00113 -0.00045 -0.00045 -0.00056 -0.00035 -0.00036 -0.00046 -0.00025 -0.00025 -0.00036 -0.00004 0.00010 0.00009 -0.00002 0.00012 0.00011 -0.00008 0.00006 0.00005 0.00148 0.00128 0.00132 0.00134 0.00114 0.00118 0.00153 0.00133 0.00138 -0.00220 -0.00211 -0.00207 -0.00228 -0.00219 -0.00215 -0.00226 -0.00218 -0.00213 0.00022 0.00021 0.00022 0.00042 0.00041 0.00042 0.00035 0.00034 0.00035 -0.00026 0.00009 0.00049 0.00025 0.00018 0.00018 0.00007 0.00013 0.00007 0.00027 0.00018 -0.00030 0.00011 0.00012 -0.00017 0.00007 0.00024 0.00015 -0.00004 -0.00005 0.00009 -0.00013 0.00013 0.00010 0.00003 0.00017 0.00020 0.00015 -0.00128 -0.00025 -0.00020 0.00018 0.00012 0.00010 -0.00018 -0.00002 0.00019 0.00014 -0.00025 0.00002 -0.00011 0.00007 0.00012 -0.00020 0.00011 0.00122 -0.00074 -0.00006 -0.00052 -0.00030 0.00045 0.00035 -0.00011 -0.00045 0.00019 0.00006 -0.00002 -0.00017 -0.00018 -0.00038 0.00027 0.00006 0.00042 0.00004 -0.00029 -0.00014 -0.00021 0.00031 0.00030 0.00014 0.00006 -0.00032 0.00006 0.00001 0.00005 0.00012 0.00002 -0.00014 0.00110 0.00091 0.00130 -0.00335 -0.00369 -0.00358 0.00382 0.00340 0.00150 0.00107 -0.00074 -0.00116 0.00213 0.00204 0.00194 0.00209 0.00200 0.00190 0.00201 0.00192 0.00182 0.00039 0.00078 0.00084 0.00026 0.00065 0.00071 0.00013 0.00052 0.00058 -0.00345 -0.00307 -0.00348 -0.00327 -0.00289 -0.00329 -0.00311 -0.00273 -0.00313 -0.00070 -0.00058 -0.00040 -0.00073 -0.00061 -0.00043 -0.00064 -0.00052 -0.00034 0.00143 0.00101 0.00111 0.00215 0.00173 0.00183 0.00169 0.00127 0.00138 -0.00065 -0.00087 -0.00076 -0.00051 -0.00072 -0.00062 -0.00120 -0.00141 -0.00131 -0.00037 0.00015 0.00016 0.00020 0.00038 0.00026 0.00016 0.00020 0.00007 0.00027 0.00034 -0.00030 0.00015 0.00018 0.00006 0.00007 0.00030 0.00020 0.00000 -0.00004 0.00016 -0.00019 0.00018 0.00014 0.00008 0.00028 0.00032 0.00022 -0.00173 -0.00067 -0.00019 0.00011 0.00025 0.00001 -0.00020 0.00023 0.00026 0.00011 -0.00040 0.00012 -0.00023 -0.00006 0.00006 -0.00014 0.00028 0.00113 -0.00068 -0.00009 -0.00055 -0.00035 0.00057 0.00026 0.00000 -0.00063 0.00029 0.00010 0.00000 -0.00027 -0.00025 -0.00030 0.00021 0.00019 0.00045 -0.00007 -0.00026 -0.00025 -0.00009 0.00031 0.00038 0.00017 0.00011 -0.00044 0.00004 0.00006 0.00008 0.00003 -0.00005 0.00001 0.00089 0.00070 0.00115 -0.00210 -0.00249 -0.00222 0.00414 0.00392 0.00244 0.00221 -0.00179 -0.00201 0.00118 0.00121 0.00103 0.00109 0.00112 0.00094 0.00084 0.00086 0.00069 -0.00006 0.00033 0.00029 -0.00009 0.00029 0.00025 -0.00012 0.00026 0.00022 -0.00350 -0.00297 -0.00339 -0.00329 -0.00277 -0.00318 -0.00319 -0.00266 -0.00308 0.00078 0.00070 0.00092 0.00061 0.00053 0.00075 0.00089 0.00081 0.00103 -0.00077 -0.00110 -0.00095 -0.00013 -0.00046 -0.00032 -0.00057 -0.00090 -0.00076 -0.00043 -0.00066 -0.00054 -0.00008 -0.00032 -0.00019 -0.00085 -0.00108 -0.00096 2.81046 1.87675 2.84808 2.66373 2.37428 2.60474 1.92183 1.91998 2.93829 2.94703 2.90568 2.92363 2.09389 2.09686 2.89175 2.08799 2.08575 2.08288 2.08677 2.91922 2.09305 2.09182 2.08643 2.08485 2.08537 2.09138 2.09053 2.08892 1.86170 2.04136 2.10577 2.06936 2.10723 1.89167 1.89205 1.82561 1.95311 1.95498 1.94030 2.03100 1.85855 1.90024 1.91000 1.89999 1.85624 1.85217 1.85783 1.86955 2.00796 1.92451 1.94309 1.91319 1.92111 1.95101 1.88356 1.89347 1.90005 1.95046 1.91583 1.92057 1.90581 1.89764 1.87172 1.92969 1.92967 1.92096 1.89353 1.88340 1.90568 1.94174 1.93482 1.94145 1.88130 1.88282 1.87911 2.18361 1.90540 2.19418 1.14811 -0.97533 -3.04679 2.04526 -2.09096 -0.01064 -0.04291 3.09922 -0.04253 3.09961 -3.14086 0.00128 3.03721 0.90308 -1.09185 -1.16048 2.98858 0.99365 1.03201 -1.10211 -3.09704 0.99266 -1.05654 3.01164 -1.09261 3.14137 0.92637 2.99004 0.94084 -1.27417 -1.23130 0.83788 2.95172 0.81394 2.88312 -1.28622 3.01344 -1.20057 0.91328 -3.11800 -1.00085 1.05513 -1.01110 1.10605 -3.12116 1.01093 3.12808 -1.09913 3.01924 -1.16665 0.94014 -1.21794 0.87935 2.98615 0.98757 3.08487 -1.09153 1.03513 -1.05812 3.13477 -1.08781 3.10213 1.01183 -3.12471 1.06522 -1.02508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000061 0.008664 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.647687e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 24 7 12 12 12 28 29 6 7 8 9 13 14 10 15 16 17 18 11 19 20 21 22 23 25 26 27 1.4874 0.9931 1.5071 1.4095 1.2562 1.3782 1.0169 1.0159 1.5548 1.5594 1.5374 1.5473 1.108 1.1095 1.5302 1.1049 1.1036 1.1021 1.1043 1.5448 1.1075 1.107 1.104 1.1032 1.1035 1.1066 1.1061 1.1053 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A50 5 7 12 12 28 1 1 1 6 6 7 5 5 5 9 9 13 2 2 2 5 5 10 5 5 5 16 16 17 6 6 6 11 11 19 7 7 7 21 21 22 9 9 9 25 25 26 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 24 12 28 29 29 6 7 8 7 8 8 9 13 14 13 14 14 5 10 15 10 15 15 16 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 3 4 4 106.7664 116.9998 120.6625 118.5593 120.7214 108.384 108.4182 104.5866 111.8904 112.0055 111.1943 116.361 106.4998 108.879 109.4315 108.8697 106.3387 106.0569 106.4846 107.1224 115.0787 110.2864 111.2982 109.6028 110.0714 111.8204 107.903 108.4822 108.8647 111.7683 109.7831 110.0577 109.1832 108.7161 107.2155 110.5671 110.5766 110.077 108.4966 107.893 109.1659 111.2436 110.8508 111.262 107.788 107.8744 107.6604 125.11 109.1737 125.7163 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 24 12 12 12 7 7 28 28 29 29 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 13 13 13 14 14 14 2 2 2 5 5 5 15 15 15 6 6 6 19 19 19 20 20 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 5 5 5 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 7 8 5 10 15 3 4 2 3 2 3 9 13 14 9 13 14 9 13 14 2 10 15 2 10 15 2 10 15 16 17 18 16 17 18 16 17 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 65.7306 -55.9222 -174.6337 117.3049 -119.6602 -0.4823 -2.6962 177.3478 -2.5767 177.4675 -179.8557 0.1886 173.9513 51.6736 -62.6174 -66.5534 171.1689 56.8779 59.0818 -63.1959 -177.487 56.8785 -60.5542 172.5377 -62.5967 179.9707 53.0625 171.3237 53.8911 -73.0171 -70.3481 48.1773 169.3154 46.824 165.3494 -73.5125 172.8399 -68.6348 52.5033 -178.6928 -57.3842 60.4015 -57.9665 63.3421 -178.8723 57.8711 179.1797 -63.0347 173.0335 -66.7812 53.9209 -69.7755 50.4097 171.1118 56.6162 176.8015 -62.4964 59.3331 -60.5878 179.6399 -62.322 177.757 57.9848 -178.9844 61.0946 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 0 158.09049999999996 AuxInfo=1/0/N:11,10,8,9,6,7,12,5,4,3,1,2/CRV:7.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s5;s6;s7;s9;s2s3s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.791573 0.000000 4.723415 2.298468 0.000000 4.779770 2.251460 2.324670 0.000000 1.444018 2.407692 3.762232 4.479638 0.000000 2.406655 2.864942 3.607890 4.340820 1.540848 0.000000 2.441598 1.479751 2.750186 3.624593 1.559545 2.571563 0.000000 2.337807 3.780799 4.858595 5.915132 1.525610 2.563260 2.541147 0.000000 3.802337 3.572653 3.308275 4.723899 2.578111 1.532023 3.120321 3.146398 0.000000 2.910296 2.367465 3.847536 4.409373 2.582566 3.932976 1.515342 3.077365 4.573443 0.000000 4.929001 4.714338 4.168050 5.361476 3.920120 2.527569 4.550714 4.490835 1.527156 6.038594 0.000000 4.050981 1.382862 1.214376 1.384736 3.423659 3.404400 2.435702 4.749577 3.629341 3.431185 4.525406 0.000000 2.596100 3.828624 4.697681 5.263402 2.160717 1.109144 3.513740 2.783497 2.178926 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1.112993 4.268188 2.167071 2.895489 3.099108 2.501724 2.221722 4.089232 4.537703 3.301644 1.775282 0.000000 3.510255 3.341055 4.459425 5.375365 3.013967 4.424225 2.171507 2.961536 4.869914 1.096245 6.390564 4.281844 5.149612 4.881764 2.488516 4.021190 2.520411 3.018299 4.731861 4.601238 0.000000 2.470293 2.736878 4.648172 4.785183 2.719634 4.147465 2.173996 3.212288 5.088361 1.101213 6.496995 4.011752 4.756852 4.326504 3.109333 4.090492 2.742973 3.793416 5.236841 4.963212 1.772836 0.000000 3.791538 2.502851 3.751682 4.109768 3.509426 4.697223 2.167878 4.144036 5.238727 1.097994 6.652821 3.303464 5.582677 4.753460 2.628735 5.185708 3.907353 4.329619 5.452599 4.737940 1.773758 1.770319 0.000000 0.980817 2.361894 4.477328 4.094683 2.007025 2.661213 2.566234 3.216340 4.090467 3.052632 5.110620 3.605497 2.978552 2.467822 3.602079 3.596521 3.383939 4.106595 4.602186 4.317249 3.886151 2.581581 3.706036 0.000000 5.057672 5.392811 5.163058 6.195188 4.215524 2.807132 5.148551 4.596248 2.185355 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4.514890 7.411311 7.253778 6.896295 6.117859 4.443566 6.241827 5.766358 4.974281 5.033642 6.480324 4.931199 6.032063 1.726175 0.000000 0.9442223 0.8149124 0.5423819 -9.95420 -9.95245 -9.88173 -9.88108 -9.87735 -9.87647 -9.86990 -1.02918 -0.94996 -0.92708 -0.84387 -0.73136 -0.69893 -0.66282 -0.61598 -0.59321 -0.54942 -0.52861 -0.51476 -0.49375 -0.47402 -0.45219 -0.42360 -0.40994 -0.39668 -0.39385 -0.36887 -0.36058 -0.35063 -0.34463 -0.33679 -0.33165 -0.32510 -0.31103 -0.30212 -0.29605 -0.28434 -0.27502 -0.26106 -0.25099 -0.24193 -0.23755 -0.20903 -0.00279 0.03990 0.07015 0.08103 0.09410 0.10106 0.11025 0.11310 0.12279 0.12406 0.13650 0.14264 0.14944 0.15177 0.16501 0.17039 0.17173 0.18882 0.19393 0.20136 0.20263 0.20459 0.22173 0.23054 0.23753 0.24728 0.25051 0.26564 0.27288 0.28082 0.28412 0.29004 0.29992 0.31324 0.32237 0.35456 0.36047 0.36277 0.37520 0.39149 0.40573 0.41547 0.42430 0.45078 0.46042 0.46289 0.47855 0.48864 0.51273 0.52475 0.53506 0.55407 0.57577 0.59887 0.62823 0.65950 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4.190563 4.514076 4.405580 5.976905 2.878726 2.186470 3.604710 2.794741 1.107511 4.814552 2.176545 4.789633 2.539314 3.095022 3.193887 2.812396 3.873290 2.383747 0.000000 4.270847 3.449431 2.703762 4.498342 2.905451 2.189647 2.913703 3.521445 1.107041 4.305551 2.170129 3.298422 3.100858 2.533449 2.223585 3.961545 4.481675 3.161617 1.782658 0.000000 3.550553 3.409454 4.560080 5.494257 2.950439 4.352721 2.178838 2.812269 4.810750 1.103997 6.341980 4.375597 5.056230 4.840860 2.517266 3.886736 2.389832 2.803452 4.736763 4.508718 0.000000 2.642187 2.734947 4.675020 4.793919 2.802303 4.260079 2.178341 3.260102 5.214684 1.103177 6.627383 4.011634 4.855015 4.459665 3.102965 4.177362 2.768519 3.784106 5.409266 5.057024 1.791247 0.000000 3.960565 2.618869 3.751232 4.265017 3.544883 4.747842 2.172229 4.095955 5.289284 1.103488 6.691994 3.373472 5.624317 4.837285 2.546796 5.165846 3.862515 4.181578 5.559611 4.760927 1.784680 1.798333 0.000000 0.993056 2.330291 4.474943 4.030069 2.012662 2.656080 2.579512 3.256576 4.132691 3.235402 5.117027 3.561162 2.905847 2.485330 3.564306 3.620946 3.440326 4.141286 4.656192 4.403845 4.001535 2.830547 3.969652 0.000000 5.115749 5.509852 5.312000 6.318527 4.285006 2.822221 5.218839 4.705711 2.202192 6.654911 1.106562 5.538820 2.591189 3.132952 5.003513 4.357530 5.785301 4.718228 2.547582 3.101612 6.868202 7.053287 7.363893 5.283967 0.000000 5.181777 4.671779 4.003500 4.940353 4.298633 2.825976 4.758434 5.163960 2.196865 6.285712 1.106092 4.307778 3.150847 2.585242 4.434415 5.171271 6.201960 5.145029 3.102334 2.526111 6.700521 6.778821 6.768948 5.064701 1.787665 0.000000 5.984296 5.662043 4.736654 6.255610 4.824249 3.526129 5.307177 5.210253 2.201463 6.738542 1.105292 5.355470 3.801064 3.794695 4.733013 5.149111 6.301780 4.868550 2.519265 2.516218 6.878480 7.382271 7.265443 6.124428 1.788001 1.785188 0.000000 4.571678 2.404007 3.241271 1.016902 4.649416 4.715560 3.908153 6.133678 5.537384 4.566601 6.139379 2.088810 5.465300 3.832927 4.330039 6.787519 6.434944 6.553091 6.473513 5.162769 5.634295 4.622313 4.374763 3.705950 6.755641 5.511779 6.923301 0.000000 5.746166 3.218450 2.600382 1.015902 5.408003 5.167540 4.526116 6.840083 5.521820 5.381515 5.893468 2.066475 6.045479 4.277038 4.516304 7.517552 7.314195 7.011947 6.522359 4.920508 6.331426 5.752061 5.053556 5.002121 6.693078 5.141903 6.455830 1.766824 0.000000 0.9220719 0.7647302 0.5204559 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 5671 NPrTT= 28269 LenC2= 5421 LenP2D= 18431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.47D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.359025612694 -594.371439425980 -0.012413813286 -594.630636015550 -0.259196589570 -594.590800263089 0.039835752461 -594.720446137278 -0.129645874189 -594.741232138118 -0.020786000840 -594.741696176164 -0.000464038046 -594.741747464495 -0.000051288331 -594.741750354121 -0.000002889626 -594.741965701081 -0.000215346960 -594.741965900202 -0.000000199121 -594.741966024863 -0.000000124661 -594.741966089899 -0.000000065036 -594.741966101327 -0.000000011428 -594.741966102437 -0.000000001110 -594.741966102467 -0.000000000031 -594.741966102472 -0.000000000005 -594.741966102 17 5.924270036140e+02 -3.002156452973e+03 1.009221796921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.56787482e-01 -2.68814803e-01 -6.35343696e-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 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002500233 0.021982917 -0.015209097 -0.002635488 0.007133018 -0.010126651 0.012019135 -0.035500748 0.049466482 0.004335025 -0.003772836 0.002761501 0.000328007 -0.003430274 0.005993882 0.002746981 -0.001284460 0.002093622 0.005417249 0.000135098 0.002634330 0.005069043 0.003187165 0.002685035 -0.004196063 -0.002560217 0.005968745 -0.001559843 0.010639459 0.003929661 0.001563651 -0.004273733 0.003434716 -0.023632558 0.015823336 -0.046136374 -0.000185663 0.002088145 0.002238456 -0.001652223 -0.000774832 0.000380437 -0.000820340 0.003757137 -0.006020172 0.002963895 -0.001912710 -0.002851366 -0.003581857 0.001556903 0.000438774 0.000309572 -0.002855055 0.006341665 0.001624827 0.000415350 -0.000609231 0.004473427 0.000440756 -0.002250312 0.002383424 0.001957025 0.004654990 0.001626027 -0.000109674 -0.002285220 -0.002815713 -0.003003815 0.002508932 -0.006103355 -0.006409917 -0.004028099 0.006053265 0.002418288 -0.003198881 -0.004435693 -0.002587137 -0.004824299 0.001545709 -0.004597252 0.004191464 -0.000913905 0.008829234 -0.006312036 -0.002426770 -0.007291171 0.004129045 0.049466482 0.010026976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -594.750852086532 -594.751000330319 -0.000148243787 -594.750998080061 0.000002250259 -594.751001674691 -0.000003594630 -594.751296286942 -0.000294612251 -594.751295758124 0.000000528818 -594.751296659656 -0.000000901531 -594.751296717501 -0.000000057845 -594.751296742814 -0.000000025313 -594.751296743184 -0.000000000370 -594.751296743260 -0.000000000076 -594.751296743262 -0.000000000002 -594.751296743 12 5.918567612206e+02 -2.974629112714e+03 9.958530069404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.800824 -18.750163 -18.746716 -14.033585 -10.054743 -9.956460 -9.956251 -9.885822 -9.885734 -9.884239 -9.881616 -9.875777 -1.007246 -0.931901 -0.912490 -0.843572 -0.730007 -0.695625 -0.659499 -0.613845 -0.591055 -0.550007 -0.527539 -0.513739 -0.488947 -0.470839 -0.444135 -0.419491 -0.405704 -0.393834 -0.390244 -0.366911 -0.358229 -0.350272 -0.343468 -0.335539 -0.332424 -0.323613 -0.312496 -0.301679 -0.297988 -0.282261 -0.276353 -0.263136 -0.250597 -0.242887 -0.233542 -0.209945 -0.011520 0.029711 0.066580 0.072004 0.086843 0.097581 0.105361 0.109947 0.115780 0.118309 0.134094 0.139615 0.145142 0.154862 0.158490 0.160527 0.163678 0.185263 0.187540 0.190274 0.196944 0.201692 0.216540 0.220003 0.232870 0.237769 0.244819 0.254161 0.262324 0.276266 0.282240 0.287689 0.301579 0.314316 0.327291 0.345786 0.353926 0.362914 0.370242 0.384490 0.398937 0.408250 0.420500 0.434787 0.449474 0.452973 0.469594 0.474475 0.493509 0.504951 0.526531 0.544658 0.570258 0.588564 0.624055 0.659457 0.680286 0.722328 0.736653 0.759611 0.794291 0.807304 0.826104 0.859280 0.889182 0.894846 0.907774 0.929171 0.937958 0.948188 0.987561 1.020506 1.041070 1.061699 1.066321 1.082931 1.090423 1.097693 1.121489 1.126230 1.132316 1.150774 1.176333 1.203755 1.227616 1.247001 1.268901 1.316118 1.337178 1.399037 1.475425 1.671729 1.701717 1.789308 22.349804 22.457511 22.557984 22.614227 22.644467 22.656302 22.663808 22.688885 31.435198 41.515832 41.531581 41.558570 29.116443 29.117650 29.117985 22.046137 15.960497 15.959308 15.960668 15.956671 15.955741 15.958479 15.955307 15.957654 2.412364 2.646356 2.609930 2.085248 1.570264 1.428287 1.475451 1.407080 1.614404 1.656542 1.411415 1.461370 1.533977 1.622568 1.386803 1.138692 1.269971 1.362875 2.086197 1.172575 1.262187 1.447676 1.126085 1.296802 1.227641 1.321241 1.324939 1.576383 1.609881 1.315747 1.268763 1.831644 2.254656 1.969266 2.425384 2.255178 2.407010 1.965768 1.528386 1.734498 1.315053 1.270487 1.417161 1.211643 1.513024 1.310233 1.233473 1.041161 1.005553 1.298820 1.460071 1.639723 1.206244 0.917887 1.263478 1.286823 1.297992 1.254836 1.235123 1.455668 1.505883 1.304550 1.720994 1.612752 1.963096 1.261330 1.519562 1.302125 1.391263 1.373929 1.656125 1.789832 1.495927 1.751824 2.047342 2.079254 1.779461 2.280224 2.257964 2.404548 2.599647 1.813908 2.226228 2.417601 3.137787 2.238799 2.157098 2.040353 1.996782 2.449638 2.049728 2.185244 1.988996 2.295892 2.689381 2.647961 2.925615 2.786528 2.593405 2.911943 2.930347 3.086086 3.057442 3.037422 3.031244 2.980967 2.879779 2.921606 2.596095 2.890799 2.770873 2.653808 2.576083 2.695205 2.705050 2.712760 2.766365 2.658390 2.699620 2.839130 3.020400 2.755845 2.860150 2.890651 2.959516 3.200978 2.987063 5.101212 5.104169 5.134807 57.394505 57.419480 57.411770 57.408334 57.388719 57.385033 57.383273 57.380948 80.074247 105.846719 105.846524 105.845890 5.918567612206D+02 PT1206.700S Mon Dec 4 10:49:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.455398 -0.317961 -0.254111 -0.621158 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|28 H 1S|2S|29 H 1S|2S 1.13238 0.85941 0.94446 0.93354 1.21038 1.17750 1.04268 0.41482 0.43785 0.30877 1.13237 0.85937 0.94248 0.90488 1.18286 1.06176 1.17872 0.40176 0.26448 0.41012 1.13252 0.85920 0.97284 0.85185 1.15013 1.16952 1.06494 0.41158 0.37977 0.29174 1.15907 0.83138 0.82303 0.71055 1.10128 1.02887 1.02697 0.39650 0.26351 0.27666 1.17454 0.81391 0.74400 0.49312 0.87922 0.84852 0.75716 -0.00307 0.00239 -0.03897 1.17431 0.81413 0.72388 0.64812 0.90885 0.86711 0.88149 0.16912 0.07220 0.17114 1.17450 0.81396 0.74667 0.57764 0.81160 0.89513 0.82123 0.05052 0.06381 0.09223 1.17421 0.81427 0.72418 0.72024 0.90528 0.91103 0.90720 0.21321 0.21570 0.19684 1.17428 0.81430 0.72295 0.61888 0.91546 0.86521 0.87911 0.17347 0.07023 0.15042 1.17421 0.81430 0.72398 0.70440 0.91188 0.88438 0.92861 0.20810 0.15103 0.22816 1.17426 0.81436 0.72460 0.68971 0.90784 0.88149 0.90973 0.21579 0.16049 0.21719 1.17457 0.81437 0.80429 0.13077 0.80285 0.80296 0.84658 0.11787 0.12491 0.08002 0.51117 0.27151 0.51328 0.29073 0.51032 0.23431 0.50943 0.25891 0.50996 0.24578 0.51035 0.27649 0.51600 0.27766 0.51313 0.25099 0.50963 0.26626 0.50655 0.25229 0.50875 0.26691 0.48540 0.17754 0.51103 0.28221 0.51083 0.27545 0.51118 0.27139 0.48775 0.17743 0.48768 0.17064 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.461772 -0.338789 -0.284087 -0.617822 0.329186 -0.430354 -0.047274 -0.782146 -0.384307 -0.729041 -0.695462 0.300824 0.217314 0.195989 0.255377 0.231655 0.244252 0.213155 0.206341 0.235879 0.224110 0.241165 0.224341 0.337054 0.206762 0.213713 0.217435 0.334823 0.341677 0.00000 -6.84422756e-01 -2.27615032e-01 -5.50040025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7396 -0.5785 -1.3981 2.3056 -66.5442 -79.0255 -71.5875 0.8644 10.1765 9.4308 5.8415 -6.6397 0.7983 0.8644 10.1765 9.4308 -61.4545 -8.0271 -8.1538 -27.4225 -16.2668 -19.6142 -25.6332 -0.4866 0.8850 -9.7824 -1388.3311 -1267.5569 -369.0047 75.4523 15.1172 23.4706 2.3648 -7.8685 -38.1529 -423.5807 -281.7925 -283.8909 26.8446 30.6258 -2.8569 0 -594.7512967 7.958E-9 7.502E-5 4.3429915,-4.9364789,0.5934874,0.6426618,7.5659569,7.0115844 C01 [X(C8H17N1O3)] -0.6844228 -0.227615 -0.55004 @ 0.000129812 0.000085903 0.000111783 -0.000180218 0.000182117 -0.000000620 0.000095562 -0.000160861 0.000272397 -0.000103234 -0.000007049 -0.000016456 -0.000038935 -0.000005524 -0.000150651 0.000060209 -0.000070364 0.000069971 0.000041838 -0.000143649 -0.000035428 0.000034072 0.000078672 0.000067349 -0.000073855 -0.000050209 0.000060326 -0.000081301 0.000060794 -0.000054325 -0.000024324 0.000096601 -0.000032450 -0.000030405 0.000169877 -0.000132666 0.000039810 0.000031195 -0.000016377 -0.000060023 -0.000037286 -0.000006815 0.000055227 -0.000056848 0.000002862 0.000091286 -0.000025414 -0.000021332 -0.000025056 0.000050606 0.000000293 -0.000057668 -0.000022945 -0.000026969 0.000044443 0.000052166 -0.000004125 0.000000004 0.000024290 -0.000069587 0.000049784 0.000003067 0.000025246 0.000045756 0.000018078 -0.000039704 -0.000009319 -0.000047618 -0.000007506 -0.000069601 -0.000137063 0.000070249 0.000054825 0.000006293 -0.000049386 -0.000056864 -0.000050373 -0.000055163 0.000001762 -0.000001312 0.000068283 0.000055433 0.000035523 -0.000036123 0.000010980 -0.000078668 0.000006921 158.09049999999996 AuxInfo=1/0/N:11,10,8,9,6,7,12,5,4,3,1,2/CRV:7.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s5;s6;s7;s9;s2s3s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000222691 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,12,5,4,3,1,2/CRV:7.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s5;s6;s7;s9;s2s3s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8653.inp" -scrdir="/scratch/" chk=000222691-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 000222691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 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| 0.000528 0.000122 0.068981 0.018961 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.193459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.1680933083 154 356 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,10,8,9,6,7,12,5,4,3,1,2/CRV:7.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s5;s6;s7;s9;s2s3s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799845 0.000000 4.807591 2.366733 0.000000 4.780589 2.272045 2.345001 0.000000 1.487429 2.450065 3.864501 4.534752 0.000000 2.467540 2.964484 3.710963 4.458464 1.554837 0.000000 2.471781 1.507055 2.834291 3.670668 1.559358 2.580119 0.000000 2.393326 3.829869 4.997600 5.988051 1.537439 2.563714 2.555152 0.000000 3.893056 3.801932 3.591570 5.016497 2.635913 1.547280 3.223359 3.140687 0.000000 3.026657 2.433422 3.910052 4.501449 2.606910 3.971462 1.530219 3.045094 4.637801 0.000000 5.019004 4.882348 4.343393 5.579823 3.986812 2.559951 4.621241 4.548095 1.544800 6.098600 0.000000 4.081055 1.409481 1.256211 1.378234 3.492378 3.516451 2.487276 4.842287 3.918724 3.495190 4.727402 0.000000 2.594281 3.875685 4.791983 5.330174 2.150263 1.107962 3.502402 2.788473 2.182269 4.745817 2.784552 4.524064 0.000000 2.722112 2.563319 3.299909 3.603775 2.182871 1.109512 2.786000 3.510513 2.176128 4.228228 2.775586 2.905921 1.774890 0.000000 3.433004 2.114816 2.296590 3.836755 2.201606 2.778416 1.104882 2.915871 2.845931 2.188730 4.240854 2.480327 3.815698 3.048673 0.000000 2.712040 4.618622 5.771345 6.678951 2.172567 2.703604 3.507413 1.103570 3.289346 4.099074 4.460327 5.604465 2.482475 3.727729 3.856780 0.000000 2.530166 4.144302 5.590037 6.402730 2.177471 3.504068 2.869901 1.102106 4.206926 2.782755 5.634610 5.314192 3.698927 4.326934 3.414700 1.783332 0.000000 3.378942 4.187304 4.857086 6.248699 2.201188 2.948486 2.767415 1.104269 2.964746 3.266172 4.419278 4.974942 3.349423 3.934313 2.705449 1.791624 1.794731 0.000000 4.190562 4.514076 4.405580 5.976905 2.878726 2.186469 3.604710 2.794740 1.107512 4.814552 2.176545 4.789633 2.539314 3.095023 3.193887 2.812396 3.873290 2.383746 0.000000 4.270847 3.449431 2.703761 4.498341 2.905451 2.189647 2.913703 3.521445 1.107042 4.305551 2.170129 3.298422 3.100859 2.533450 2.223585 3.961545 4.481675 3.161617 1.782658 0.000000 3.550553 3.409454 4.560079 5.494256 2.950440 4.352721 2.178838 2.812269 4.810751 1.103997 6.341979 4.375597 5.056230 4.840860 2.517266 3.886736 2.389832 2.803452 4.736763 4.508718 0.000000 2.642188 2.734946 4.675020 4.793918 2.802303 4.260079 2.178341 3.260101 5.214684 1.103177 6.627383 4.011634 4.855015 4.459664 3.102965 4.177362 2.768519 3.784106 5.409266 5.057024 1.791247 0.000000 3.960565 2.618869 3.751232 4.265017 3.544882 4.747842 2.172229 4.095955 5.289284 1.103487 6.691993 3.373472 5.624318 4.837285 2.546796 5.165845 3.862515 4.181577 5.559611 4.760927 1.784679 1.798333 0.000000 0.993057 2.330290 4.474943 4.030068 2.012662 2.656080 2.579512 3.256576 4.132691 3.235402 5.117027 3.561163 2.905847 2.485329 3.564306 3.620946 3.440326 4.141286 4.656192 4.403845 4.001535 2.830547 3.969652 0.000000 5.115749 5.509851 5.312000 6.318526 4.285006 2.822221 5.218839 4.705710 2.202191 6.654911 1.106561 5.538820 2.591189 3.132952 5.003513 4.357530 5.785300 4.718227 2.547582 3.101612 6.868202 7.053286 7.363892 5.283967 0.000000 5.181777 4.671780 4.003500 4.940353 4.298632 2.825976 4.758434 5.163960 2.196864 6.285712 1.106091 4.307778 3.150847 2.585242 4.434415 5.171271 6.201959 5.145029 3.102334 2.526112 6.700521 6.778821 6.768947 5.064701 1.787665 0.000000 5.984296 5.662044 4.736655 6.255610 4.824249 3.526129 5.307178 5.210253 2.201463 6.738542 1.105293 5.355470 3.801064 3.794696 4.733014 5.149112 6.301780 4.868550 2.519265 2.516218 6.878480 7.382271 7.265443 6.124428 1.788001 1.785187 0.000000 4.571677 2.404007 3.241271 1.016903 4.649415 4.715560 3.908152 6.133677 5.537384 4.566600 6.139378 2.088809 5.465300 3.832926 4.330038 6.787519 6.434944 6.553091 6.473513 5.162769 5.634294 4.622312 4.374763 3.705949 6.755641 5.511779 6.923301 0.000000 5.746166 3.218451 2.600383 1.015902 5.408003 5.167539 4.526116 6.840082 5.521820 5.381515 5.893467 2.066475 6.045479 4.277037 4.516304 7.517552 7.314195 7.011947 6.522359 4.920507 6.331425 5.752061 5.053556 5.002120 6.693077 5.141902 6.455830 1.766824 0.000000 C8H17NO3 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 0 158.09049999999996 AuxInfo=1/0/N:11,10,8,9,6,7,12,5,4,3,1,2/CRV:7.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s5;s6;s7;s9;s2s3s4;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;s1;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9220720 0.7647303 0.5204560 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= 5671 NPrTT= 28269 LenC2= 5421 LenP2D= 18431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.47D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.375222799203 -594.334492907561 0.040729891642 -594.608837519265 -0.274344611704 -594.492001793196 0.116835726069 -594.717331448508 -0.225329655311 -594.750256303110 -0.032924854602 -594.751066293546 -0.000809990436 -594.751190286096 -0.000123992551 -594.751203999161 -0.000013713065 -594.751265866239 -0.000061867078 -594.751265210880 0.000000655359 -594.751266322225 -0.000001111345 -594.751266297966 0.000000024259 -594.751266350931 -0.000000052965 -594.751266352735 -0.000000001804 -594.751266352825 -0.000000000090 -594.751266352819 0.000000000006 -594.751266353 17 5.918569556648e+02 -2.974629519808e+03 9.958532044818e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098402. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.65D-15 1.11D-09 XBig12= 9.56D+01 3.78D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.65D-15 1.11D-09 XBig12= 2.07D+01 1.13D+00. 87 vectors produced by pass 2 Test12= 5.65D-15 1.11D-09 XBig12= 7.14D-02 3.77D-02. 87 vectors produced by pass 3 Test12= 5.65D-15 1.11D-09 XBig12= 1.58D-05 4.17D-04. 41 vectors produced by pass 4 Test12= 5.65D-15 1.11D-09 XBig12= 6.60D-10 3.39D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.11D-09 XBig12= 6.43D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 392 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.029 -5.568 110.057 -7.857 -0.278 92.326 160.473 -12.788 163.655 -18.272 -16.660 170.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1274.200S Mon Dec 4 10:54:34 2017 -18.80081 -18.75016 -18.74671 -14.03360 -10.05474 -9.95646 -9.95624 -9.88581 -9.88574 -9.88423 -9.88161 -9.87577 -1.00725 -0.93190 -0.91249 -0.84358 -0.73000 -0.69562 -0.65950 -0.61384 -0.59106 -0.55001 -0.52754 -0.51374 -0.48894 -0.47084 -0.44413 -0.41948 -0.40570 -0.39383 -0.39024 -0.36691 -0.35823 -0.35027 -0.34347 -0.33554 -0.33242 -0.32361 -0.31249 -0.30168 -0.29799 -0.28226 -0.27635 -0.26313 -0.25059 -0.24289 -0.23354 -0.20994 -0.01152 0.02971 0.06658 0.07201 0.08685 0.09759 0.10538 0.10995 0.11578 0.11832 0.13410 0.13963 0.14515 0.15486 0.15850 0.16053 0.16368 0.18527 0.18754 0.19028 0.19695 0.20169 0.21655 0.22001 0.23287 0.23778 0.24483 0.25417 0.26233 0.27627 0.28224 0.28771 0.30158 0.31434 0.32730 0.34580 0.35394 0.36291 0.37024 0.38447 0.39894 0.40825 0.42053 0.43479 0.44947 0.45298 0.46963 0.47449 0.49353 0.50498 0.52654 0.54466 0.57025 0.58856 0.62404 0.65946 0.68029 0.72235 0.73667 0.75961 0.79429 0.80732 0.82613 0.85929 0.88920 0.89485 0.90777 0.92918 0.93796 0.94820 0.98756 1.02051 1.04107 1.06169 1.06633 1.08293 1.09043 1.09770 1.12150 1.12623 1.13232 1.15077 1.17634 1.20376 1.22763 1.24700 1.26890 1.31612 1.33719 1.39904 1.47544 1.67179 1.70173 1.78931 22.34980 22.45752 22.55799 22.61423 22.64447 22.65631 22.66382 22.68890 31.43519 41.51584 41.53158 41.55857 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.461803 -0.338816 -0.284158 -0.617816 0.329507 -0.430188 -0.047589 -0.782371 -0.384331 -0.728903 -0.695404 0.300951 0.217279 0.195910 0.255390 0.231675 0.244246 0.213179 0.206320 0.235860 0.224110 0.241155 0.224326 0.337074 0.206755 0.213697 0.217414 0.334840 0.341691 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 O N C C C C C C C C -0.124729 -0.338816 -0.284158 0.058715 0.329507 -0.016999 0.207801 -0.093271 0.057849 -0.039312 -0.057538 0.300951 0.00000 -7.65209723e-01 1.40770855e-01 4.66474613e-01 1.09028633e+02 -5.56822005e+00 1.10057046e+02 -7.85677120e+00 -2.77532436e-01 9.23260763e+01 -18.5321 -6.0358 -0.0009 -0.0002 0.0003 8.5616 29.4996 43.5742 62.9888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9628 43.2863 62.6396 77.3677 96.1669 163.2958 190.8972 198.9977 216.3931 228.4714 259.9347 267.4725 292.4059 320.5447 345.0301 405.8728 411.4561 425.7465 474.7150 499.7352 515.4121 521.7317 587.0871 610.1972 697.9739 737.6897 745.4719 784.4615 848.0195 878.4511 899.4928 941.5073 954.8245 1003.7991 1017.2878 1046.4653 1053.5376 1056.9557 1095.4928 1119.6650 1133.7996 1162.1909 1206.1045 1241.8039 1278.2122 1285.5878 1289.2968 1325.6695 1334.4571 1344.0740 1365.1672 1386.5641 1389.1410 1391.5926 1459.2677 1463.7432 1468.7397 1473.8564 1474.5898 1477.0240 1485.5474 1491.5383 1588.2220 1683.5397 2970.4598 2973.5794 2983.3448 2996.3546 2998.2470 3018.6456 3037.9710 3043.3947 3072.1823 3073.9514 3092.3355 3094.7176 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