Gaussian 09 GINC-KIMIK2033 CBGUSER 000216050 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,9,10,8,11,6,7,4,3,5,2,1/E:(2,3)(6,7)/CRV:1.2,5.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s5;s6;s7;s5;s11;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24696.inp" -scrdir="/scratch/" chk=000216050.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 000216050 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 16 14 12 12 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 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 5 30 3 6 7 4 13 14 5 15 16 8 11 9 17 18 10 19 20 21 22 23 24 25 26 27 28 29 12 31 1.4505 0.9773 1.4987 1.502 1.5014 1.5382 1.11 1.1167 1.5437 1.1056 1.1096 1.5341 1.46 1.5298 1.1114 1.1127 1.5295 1.1114 1.1136 1.0953 1.0941 1.0992 1.0986 1.0959 1.0942 1.098 1.0969 1.0943 1.2041 1.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 5 3 3 6 2 2 2 4 4 13 3 3 3 5 5 15 1 1 1 4 4 8 2 2 2 9 9 17 2 2 2 10 10 19 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 2 2 2 3 3 3 3 3 3 4 4 4 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 30 6 7 7 4 13 14 13 14 14 5 15 16 15 16 16 4 8 11 8 11 11 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.3031 111.0273 111.4167 111.2134 108.828 113.4982 109.3471 110.29 108.7675 105.9919 111.6777 110.6418 109.1372 109.8349 110.0926 105.2593 109.695 108.3614 104.0658 111.4543 112.0285 110.9169 110.0133 112.8 108.3114 110.1439 108.9615 106.4715 110.1255 112.7471 108.0424 110.1421 109.0227 106.6202 111.7904 112.0459 110.2519 107.8229 107.4686 107.2399 110.7777 111.9816 111.0982 106.7936 108.0358 107.9597 110.8207 111.8858 111.0601 106.9733 108.024 107.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 5 11 5 11 11 12 11 12 12 31 12 31 13 17 13 17 -1 -1 -2 -2 180.1933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0808 179.892 179.9994 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 30 30 30 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 4 4 4 11 11 11 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 4 8 11 4 13 14 4 13 14 9 17 18 9 17 18 10 19 20 10 19 20 5 15 16 5 15 16 5 15 16 1 8 11 1 8 11 1 8 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 52.3649 -69.5145 172.3894 -81.4124 41.8007 159.9033 154.0332 -82.7537 35.3489 160.6572 -75.9286 41.658 -74.6734 48.7407 166.3273 -72.5465 50.9109 168.4765 163.0036 -73.5389 44.0266 -159.8155 77.506 -37.8611 75.0713 -47.6072 -162.9743 -40.768 -163.4465 81.1864 54.1673 174.1783 -60.8755 177.3055 -62.6836 62.2627 -67.2354 52.7756 177.7218 -170.1776 68.6562 -50.6999 69.0276 -52.1387 -171.4947 -56.5372 -177.7035 62.9405 -50.7926 68.3117 -170.8808 -175.7452 -56.6408 64.1666 67.8078 -173.0878 -52.2804 -52.4798 66.8175 -172.5565 -177.4425 -58.1452 62.4808 65.8964 -174.8064 -54.1804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5766 LenP2D= 19299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.13D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00269 0.00308 0.00321 0.00365 0.00372 0.00410 0.00474 0.00797 0.01887 0.03053 0.03293 0.03373 0.03956 0.04031 0.04307 0.04636 0.05040 0.05342 0.05403 0.05418 0.05434 0.05501 0.05539 0.05583 0.05642 0.05663 0.06552 0.07669 0.08108 0.08300 0.09082 0.09229 0.09409 0.10473 0.12038 0.12730 0.12890 0.12948 0.14848 0.15657 0.15905 0.16000 0.16000 0.16002 0.16011 0.16023 0.16075 0.16484 0.17828 0.18233 0.19410 0.20708 0.21355 0.21932 0.22880 0.23525 0.28293 0.29021 0.29151 0.29461 0.29748 0.30859 0.31959 0.32021 0.32291 0.32347 0.32464 0.32536 0.32645 0.33016 0.33230 0.33355 0.33798 0.33875 0.33997 0.34096 0.34192 0.34310 0.34369 0.34414 0.34629 0.36127 0.39638 0.42667 0.51531 1.02946 RFO step: Lambda=-3.97439483D-07. 1 2 3 0.00271388 0.00000298 0.00000000 0.00000201 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A51 A52 A53 A54 A55 A56 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 2.82675 1.87748 2.81167 2.81390 2.81345 2.91418 2.11018 2.08587 2.94203 2.09241 2.09514 2.93011 2.79714 2.91220 2.11702 2.08987 2.91158 2.11662 2.08876 2.08627 2.09161 2.08364 2.08625 2.08840 2.09057 2.08642 2.08830 2.09037 2.32749 2.03021 1.86641 1.95959 1.96597 1.96376 1.95019 1.95139 1.90179 1.91415 1.88519 1.85759 1.98560 1.92759 1.89131 1.89643 1.89391 1.86494 1.90992 1.90584 1.84336 1.93509 1.94999 1.91708 1.97345 1.94178 1.88143 1.91569 1.89354 1.85305 1.97118 1.94342 1.87991 1.91527 1.89221 1.85725 1.94048 1.92065 1.91712 1.88753 1.89684 1.90045 1.92177 1.95361 1.92864 1.88205 1.89863 1.87742 1.92093 1.95270 1.92760 1.88620 1.89810 1.87672 3.16922 3.13903 3.18504 3.12400 1.07650 -1.04451 -3.10514 -1.42886 0.72414 2.77255 2.61576 -1.51441 0.53399 2.71116 -1.40686 0.61815 -1.33230 0.83287 2.85787 -1.30970 0.85447 2.88454 2.73711 -1.38191 0.64816 -3.02038 1.12491 -0.91237 1.08886 -1.04904 -3.08632 -0.92881 -3.06671 1.17919 1.02186 3.12513 -1.01330 -3.10637 -1.00310 1.14165 -1.08469 1.01858 -3.11985 -3.04969 1.14262 -0.94948 1.12781 -0.96307 -3.05517 -1.03587 -3.12676 1.06433 -1.01805 1.07521 -3.11591 3.08575 -1.10418 0.98789 1.06801 -3.12191 -1.02985 -1.01146 1.08586 -3.10745 3.09216 -1.09369 0.99618 1.07039 -3.11547 -1.02560 -0.00012 0.00005 -0.00001 0.00009 0.00005 0.00000 -0.00003 0.00001 0.00007 -0.00001 -0.00001 0.00000 0.00013 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00007 0.00006 0.00000 -0.00007 -0.00005 0.00011 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00006 -0.00002 -0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00002 -0.00006 0.00002 0.00000 0.00002 -0.00009 0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00018 0.00005 -0.00001 0.00011 0.00003 -0.00005 0.00004 -0.00004 -0.00014 0.00006 -0.00002 0.00006 0.00014 -0.00003 0.00004 -0.00005 -0.00006 0.00006 -0.00007 0.00003 0.00008 0.00007 0.00007 0.00006 0.00002 0.00006 0.00006 0.00003 0.00014 0.00021 -0.00032 -0.00025 -0.00003 -0.00001 -0.00009 -0.00013 -0.00006 -0.00004 0.00010 0.00024 -0.00003 0.00016 -0.00024 -0.00009 -0.00013 0.00034 -0.00012 0.00019 -0.00001 0.00004 -0.00018 0.00009 0.00005 -0.00011 -0.00015 0.00011 -0.00001 0.00010 -0.00002 -0.00008 -0.00010 0.00008 0.00002 0.00011 -0.00002 -0.00006 -0.00006 0.00004 -0.00001 0.00012 -0.00009 -0.00002 -0.00001 0.00010 0.00005 -0.00002 -0.00012 0.00008 -0.00007 0.00007 0.00002 0.00002 -0.00030 0.00013 0.00022 -0.00056 -0.00026 -0.00035 -0.00055 0.00042 0.00021 0.00038 0.00067 0.00045 0.00063 -0.00015 -0.00005 -0.00008 -0.00041 -0.00031 -0.00034 -0.00086 -0.00083 -0.00080 -0.00048 -0.00045 -0.00042 0.00070 0.00071 0.00035 0.00096 0.00097 0.00060 0.00064 0.00065 0.00029 -0.00082 -0.00064 -0.00063 -0.00070 -0.00052 -0.00050 -0.00041 -0.00022 -0.00021 -0.00003 -0.00003 -0.00010 -0.00002 -0.00003 -0.00010 0.00012 0.00012 0.00005 0.00083 0.00088 0.00083 0.00085 0.00089 0.00085 0.00067 0.00072 0.00068 0.00035 0.00042 0.00045 0.00041 0.00048 0.00051 0.00022 0.00029 0.00032 -0.00044 0.00008 0.00017 0.00047 0.00025 0.00009 -0.00010 0.00004 0.00032 -0.00007 -0.00002 -0.00010 0.00038 -0.00004 -0.00002 -0.00005 -0.00007 -0.00008 -0.00010 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00005 0.00001 0.00003 0.00003 0.00003 0.00009 0.00031 -0.00026 -0.00044 0.00037 -0.00031 -0.00015 -0.00016 0.00019 0.00015 0.00031 0.00035 -0.00026 -0.00048 0.00008 -0.00002 0.00033 0.00028 0.00012 0.00031 -0.00008 -0.00042 -0.00018 -0.00005 -0.00004 -0.00057 0.00044 0.00005 0.00016 -0.00063 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0.00009 0.00006 0.00017 0.00030 -0.00001 -0.00051 -0.00047 0.00036 -0.00039 -0.00027 -0.00022 0.00015 0.00025 0.00055 0.00032 -0.00009 -0.00072 0.00000 -0.00015 0.00067 0.00016 0.00032 0.00031 -0.00004 -0.00060 -0.00009 0.00001 -0.00015 -0.00071 0.00055 0.00005 0.00026 -0.00066 -0.00031 0.00031 0.00001 0.00049 0.00024 -0.00012 -0.00016 0.00004 0.00004 -0.00007 0.00029 -0.00031 0.00004 0.00011 0.00019 0.00011 -0.00012 -0.00033 -0.00018 0.00022 0.00007 0.00010 0.00013 -0.00024 0.00084 0.00042 -0.00078 0.00207 0.00183 0.00162 0.00064 0.00034 0.00072 0.00098 0.00068 0.00106 -0.00243 -0.00181 -0.00201 -0.00320 -0.00259 -0.00278 0.00188 0.00116 0.00146 0.00268 0.00196 0.00226 0.00067 0.00052 0.00018 0.00119 0.00104 0.00070 0.00032 0.00017 -0.00017 0.00060 0.00106 0.00048 0.00069 0.00116 0.00058 0.00140 0.00187 0.00129 -0.00026 -0.00013 -0.00040 -0.00063 -0.00050 -0.00078 0.00023 0.00036 0.00009 0.00236 0.00241 0.00235 0.00213 0.00218 0.00212 0.00150 0.00155 0.00149 -0.00056 -0.00081 -0.00061 0.00032 0.00007 0.00027 -0.00025 -0.00050 -0.00030 2.82612 1.87760 2.81183 2.81448 2.81373 2.91422 2.11012 2.08587 2.94221 2.09241 2.09509 2.93007 2.79766 2.91213 2.11704 2.08977 2.91145 2.11660 2.08860 2.08628 2.09171 2.08374 2.08632 2.08849 2.09054 2.08649 2.08839 2.09043 2.32766 2.03052 1.86640 1.95908 1.96550 1.96411 1.94980 1.95112 1.90157 1.91430 1.88544 1.85813 1.98592 1.92750 1.89060 1.89643 1.89376 1.86561 1.91008 1.90615 1.84367 1.93505 1.94939 1.91698 1.97346 1.94163 1.88071 1.91624 1.89358 1.85331 1.97053 1.94311 1.88022 1.91528 1.89271 1.85749 1.94036 1.92048 1.91716 1.88757 1.89676 1.90074 1.92146 1.95365 1.92875 1.88223 1.89874 1.87729 1.92060 1.95252 1.92782 1.88627 1.89820 1.87685 3.16898 3.13987 3.18545 3.12321 1.07858 -1.04267 -3.10352 -1.42822 0.72449 2.77326 2.61674 -1.51373 0.53504 2.70873 -1.40867 0.61614 -1.33550 0.83028 2.85509 -1.30782 0.85563 2.88600 2.73979 -1.37995 0.65042 -3.01971 1.12542 -0.91219 1.09005 -1.04801 -3.08562 -0.92849 -3.06654 1.17903 1.02246 3.12620 -1.01282 -3.10568 -1.00194 1.14223 -1.08328 1.02045 -3.11856 -3.04995 1.14249 -0.94989 1.12718 -0.96357 -3.05595 -1.03564 -3.12639 1.06442 -1.01569 1.07762 -3.11356 3.08788 -1.10200 0.99001 1.06951 -3.12036 -1.02836 -1.01202 1.08505 -3.10806 3.09248 -1.09363 0.99644 1.07014 -3.11597 -1.02590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000031 0.008703 0.002714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.168896e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 5 30 3 6 7 4 13 14 5 15 16 8 11 9 17 18 10 19 20 21 22 23 24 25 26 27 28 29 12 31 1.4958 0.9935 1.4879 1.489 1.4888 1.5421 1.1167 1.1038 1.5569 1.1073 1.1087 1.5506 1.4802 1.5411 1.1203 1.1059 1.5407 1.1201 1.1053 1.104 1.1068 1.1026 1.104 1.1051 1.1063 1.1041 1.1051 1.1062 1.2317 1.0743 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 A51 A52 5 3 3 6 2 2 2 4 4 13 3 3 3 5 5 15 1 1 1 4 4 8 2 2 2 9 9 17 2 2 2 10 10 19 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 2 2 2 3 3 3 3 3 3 4 4 4 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 30 6 7 7 4 13 14 13 14 14 5 15 16 15 16 16 4 8 11 8 11 11 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 106.9374 112.276 112.6419 112.5149 111.7377 111.8066 108.9645 109.6725 108.0135 106.4319 113.7665 110.4428 108.3643 108.6576 108.5131 106.8532 109.4306 109.1964 105.6169 110.8725 111.7263 109.8404 113.0706 111.2556 107.7977 109.7608 108.4918 106.1721 112.9404 111.3498 107.7109 109.7368 108.4159 106.4125 111.1815 110.0449 109.8431 108.1476 108.6807 108.8879 110.1094 111.9337 110.5031 107.8335 108.7834 107.568 110.061 111.8814 110.4433 108.0714 108.7529 107.528 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 5 11 5 11 12 11 12 31 12 13 17 13 -1 -1 -2 181.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8533 182.4892 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 30 30 30 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 4 4 4 11 11 11 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 4 8 11 4 13 14 4 13 14 9 17 18 9 17 18 10 19 20 10 19 20 5 15 16 5 15 16 5 15 16 1 8 11 1 8 11 1 8 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 61.6791 -59.8458 -177.9113 -81.8678 41.4904 158.8551 149.8722 -86.7696 30.5952 155.3379 -80.6069 35.4172 -76.3352 47.72 163.7441 -75.0404 48.9575 165.2717 156.8248 -79.1773 37.1368 -173.0548 64.4526 -52.2749 62.3869 -60.1057 -176.8331 -53.2171 -175.7097 67.5629 58.5485 179.0569 -58.0577 -177.9819 -57.4736 65.4118 -62.148 58.3604 -178.7542 -174.7341 65.4671 -54.4013 64.6187 -55.1801 -175.0485 -59.3511 -179.1499 60.9817 -58.3297 61.6053 -178.5285 176.8004 -63.2646 56.6016 61.1926 -178.8724 -59.0062 -57.9526 62.2155 -178.0439 177.1679 -62.664 57.0767 61.3287 -178.5032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,9,10,8,11,6,7,4,3,5,2,1/E:(2,3)(6,7)/CRV:1.2,5.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s5;s6;s7;s5;s11;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.106110 0.000000 2.895961 1.498676 0.000000 2.448767 2.469810 1.538181 0.000000 1.450546 3.822129 2.550156 1.543719 0.000000 5.249248 1.502024 2.473362 3.145944 4.615844 0.000000 4.813136 1.501446 2.478642 3.768423 4.895647 2.478403 0.000000 2.420655 4.971910 3.909936 2.543419 1.534112 5.626347 6.170502 0.000000 6.383342 2.483757 3.793159 4.270746 5.807011 1.529775 3.092043 6.630362 0.000000 4.486254 2.484801 3.072070 4.151537 4.988866 3.805354 1.529550 6.192780 4.275503 0.000000 2.294588 4.464738 3.010771 2.491064 1.460014 5.057763 5.428231 2.466665 6.441969 5.710084 0.000000 3.327564 5.250078 3.795325 3.546624 2.664070 5.688194 6.102521 3.515982 7.153383 6.496077 1.204061 0.000000 3.444576 2.191998 1.110046 2.186870 2.930723 2.650568 2.971337 4.340782 4.150415 3.812980 2.837724 3.292503 0.000000 2.391144 2.145214 1.116706 2.172165 2.639664 3.412733 2.550049 4.081027 4.619710 2.619045 3.108486 3.886593 1.778274 0.000000 3.403125 2.874598 2.187996 1.105588 2.182570 2.997039 4.314521 2.812053 4.098567 4.972957 2.772469 3.650143 2.459930 3.084941 0.000000 2.770526 2.540500 2.171672 1.109563 2.188850 3.325828 3.817604 2.739463 4.099068 3.989356 3.442277 4.570632 3.082163 2.643897 1.760446 0.000000 5.786420 2.187520 2.900508 3.842230 5.173350 1.111446 2.692229 6.314694 2.178669 4.184323 5.334495 5.753897 2.675321 3.759965 3.658178 4.237784 0.000000 5.079677 2.131776 2.563934 2.731248 4.172944 1.112734 3.418217 5.005896 2.164396 4.609496 4.570407 5.196213 2.639783 3.655866 2.225228 3.019655 1.781802 0.000000 5.077333 2.186332 2.708575 4.198987 5.169774 2.884778 1.111411 6.576480 3.736379 2.178421 5.411713 5.885565 2.803170 2.691295 4.695918 4.503773 2.670330 3.785548 0.000000 5.839483 2.128437 3.419381 4.577336 5.841653 2.580923 1.113628 7.026840 2.640629 2.165659 6.419466 7.092371 3.864120 3.635416 4.977827 4.494215 2.754943 3.658832 1.784217 0.000000 3.381995 5.327216 4.320001 2.886078 2.191084 5.701467 6.652757 1.095350 6.690593 6.887340 2.725068 3.577109 4.584132 4.717763 2.716997 3.186104 6.352961 4.904685 7.028131 7.442237 0.000000 2.770493 4.976665 4.175479 2.757042 2.193291 5.689342 6.172094 1.094083 6.480840 6.067965 3.425401 4.543523 4.825807 4.336243 3.100885 2.492463 6.521364 5.128762 6.745277 6.940695 1.769297 0.000000 2.604688 5.876438 4.707659 3.493522 2.174625 6.623500 6.964254 1.099150 7.674966 6.846021 2.752640 3.621714 5.074829 4.684897 3.841853 3.720328 7.257234 6.039712 7.303423 7.884178 1.769388 1.765776 0.000000 6.197106 2.671378 3.957058 4.138314 5.660866 2.177028 3.423943 6.300384 1.098583 4.287129 6.515287 7.367598 4.550099 4.720599 4.037034 3.691870 3.095450 2.559124 4.287339 3.046189 6.404750 5.980592 7.352761 0.000000 6.889541 2.826106 4.267229 5.000995 6.499151 2.190066 2.866670 7.434208 1.095942 4.014793 7.120905 7.807239 4.625594 4.916966 4.989698 4.812978 2.520033 3.092060 3.477329 2.065594 7.595249 7.269537 8.440582 1.761731 0.000000 7.206435 3.438258 4.595718 4.941895 6.470325 2.177767 4.099647 7.195734 1.094230 5.352633 7.006994 7.637289 4.790296 5.520614 4.544697 4.836538 2.553861 2.461170 4.608724 3.610171 7.100855 7.080366 8.268383 1.774427 1.771433 0.000000 4.551024 2.686014 3.415088 4.141951 5.033316 3.990018 2.176955 6.026468 4.199645 1.098033 5.992334 6.917870 4.346513 3.083051 4.964812 3.689642 4.609704 4.706479 3.095731 2.547640 6.740096 5.711403 6.713661 3.934079 4.009563 5.292225 0.000000 3.662186 2.814439 2.828282 3.859241 4.381127 4.258518 2.189445 5.638780 5.003635 1.096947 5.032558 5.797029 3.543470 2.021978 4.812174 3.835247 4.608771 4.893905 2.528153 3.094440 6.422700 5.612024 6.162152 5.007430 4.900537 6.060642 1.764146 0.000000 5.410533 3.440366 4.077125 5.232732 6.018532 4.612008 2.177155 7.243864 4.931615 1.094314 6.665314 7.377321 4.695306 3.561690 6.041277 5.079558 4.842388 5.518933 2.542105 2.473379 7.962989 7.116782 7.849339 5.010372 4.449837 5.982548 1.773917 1.771532 0.000000 0.977288 3.984484 3.068349 2.580943 2.010710 5.235115 4.645561 2.681809 6.182929 4.116168 3.165115 4.259874 3.864074 2.541978 3.614233 2.494310 5.904553 5.151052 5.097083 5.598461 3.708812 2.629015 2.963857 5.856883 6.644369 7.065655 3.975339 3.370894 5.041521 0.000000 4.285394 6.035721 4.615557 4.512326 3.697051 6.363305 6.799577 4.478360 7.860997 7.262945 2.237046 1.032985 3.943482 4.700159 4.524993 5.564371 6.278770 5.879341 6.446421 7.773545 4.439692 5.531339 4.491589 8.170541 8.489497 8.281029 7.773527 6.559420 8.082373 5.237358 0.000000 1.3317513 0.4577934 0.4209578 -9.90631 -9.90273 -9.89523 -9.89367 -9.88730 -9.87484 -9.87420 -0.94359 -0.82440 -0.73601 -0.68263 -0.68080 -0.66335 -0.63275 -0.58407 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5.194786 2.774024 3.580249 4.308983 5.448050 3.993356 2.181722 6.444773 4.183239 1.104084 6.392078 7.341796 4.513682 3.300491 4.969198 3.804155 4.589089 4.750925 3.106541 2.505694 6.976388 6.100181 7.272853 4.063467 3.847461 5.281627 0.000000 4.047208 2.834809 2.917007 3.868002 4.621099 4.279993 2.205489 5.848158 5.034711 1.105079 5.382831 6.254912 3.705598 2.150410 4.775011 3.654102 4.661069 4.902927 2.569616 3.098334 6.535384 5.707685 6.498828 5.106276 4.876442 6.090917 1.788059 0.000000 5.804617 3.475895 4.132365 5.283282 6.250486 4.622805 2.188169 7.492729 5.017814 1.106177 6.906058 7.668909 4.768127 3.618968 6.011907 5.069513 4.813823 5.526554 2.512490 2.495646 8.078638 7.331791 8.213072 5.250405 4.479294 6.030517 1.796637 1.783576 0.000000 0.993517 4.386840 3.297979 2.653226 2.022512 5.560862 5.070936 2.630007 6.598551 4.708004 3.226793 4.375852 3.966383 2.828128 3.642944 2.475298 6.203459 5.379273 5.378426 6.075074 3.662668 2.505133 2.925068 6.322142 7.058020 7.481534 4.804172 3.841806 5.614142 0.000000 4.454235 6.008744 4.714250 4.599735 3.785262 6.123374 6.873134 4.522294 7.585872 7.633218 2.305921 1.074343 3.913661 4.998264 4.608400 5.644566 6.017694 5.494998 6.482349 7.718206 4.474620 5.588045 4.493124 7.892187 8.316780 7.872626 8.225541 7.094522 8.416351 5.404152 0.000000 1.2737434 0.4490026 0.4059543 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5748 LenP2D= 19190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.29D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.304536668820 -521.405170847439 -0.100634178619 -521.606950064418 -0.201779216979 -521.612005194367 -0.005055129949 -521.617009345584 -0.005004151217 -521.617393270503 -0.000383924919 -521.617460722331 -0.000067451828 -521.617462006666 -0.000001284335 -521.617334079197 0.000127927469 -521.617334241056 -0.000000161860 -521.617334234097 0.000000006959 -521.617334267058 -0.000000032961 -521.617334268218 -0.000000001159 -521.617334268511 -0.000000000293 -521.617334268524 -0.000000000013 -521.617334269 15 5.192959875912e+02 -2.672522178469e+03 9.022648209652e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24328632e-01 -5.03671845e-01 2.39733916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 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 1 1 0.004147289 0.025022123 -0.007039124 -0.001212508 -0.000571111 -0.017963918 -0.004779145 0.005315855 0.007822754 -0.000839305 -0.004222406 -0.001999069 -0.000035488 -0.008798717 0.009929635 0.005175747 0.001604831 0.010145586 -0.002496068 -0.005710976 0.009204335 0.009551481 -0.004739375 0.000679649 -0.001457508 -0.002223491 0.002170671 -0.000546657 0.002482107 0.001721142 -0.016440757 0.000645854 0.034922167 0.008483963 -0.003236042 -0.017787044 -0.001780246 -0.002110628 -0.002793110 -0.001806797 -0.008876412 0.001573811 0.001861559 -0.000668440 -0.001237239 0.000753178 0.004305646 -0.001159027 -0.000026092 0.001747499 -0.004296272 -0.002610230 0.003773210 -0.000059428 0.001545168 -0.000631047 -0.004219822 0.005458584 0.001670237 -0.000448484 0.000244862 -0.006395208 -0.001103067 -0.006330999 0.001282303 0.005845986 0.002209246 0.002158111 -0.002096296 0.003223876 0.000310087 0.003003929 -0.005114608 0.001922619 -0.002071677 -0.002789087 -0.007038614 -0.002359087 -0.001549933 -0.002811493 0.003672524 0.003707710 0.003055638 -0.002054338 -0.004542691 0.005675676 -0.002624968 -0.006144426 0.000657099 0.011927428 0.014139881 -0.003594933 -0.031307648 0.034922167 0.007734286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.626345032164 -521.626369432992 -0.000024400828 -521.626368722897 0.000000710095 -521.626369795746 -0.000001072849 -521.626369805890 -0.000000010144 -521.626369814945 -0.000000009055 -521.626369815931 -0.000000000986 -521.626369815953 -0.000000000022 -521.626369815963 -0.000000000010 -521.626369816 9 5.188190337599e+02 -2.654015637573e+03 8.932936772639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760827 -13.978491 -9.985590 -9.912684 -9.911382 -9.911162 -9.907580 -9.904132 -9.898230 -9.895868 -9.878350 -9.877116 -0.929000 -0.826396 -0.734613 -0.679981 -0.678269 -0.660773 -0.632129 -0.580994 -0.553373 -0.553102 -0.498032 -0.475497 -0.442411 -0.433027 -0.423209 -0.408058 -0.392217 -0.389592 -0.378793 -0.367002 -0.355821 -0.342915 -0.333577 -0.327933 -0.318738 -0.306090 -0.302750 -0.301125 -0.289115 -0.279183 -0.274418 -0.244570 -0.241776 -0.220681 -0.153219 -0.008857 0.009084 0.047617 0.083042 0.088498 0.091681 0.100748 0.110312 0.115653 0.117765 0.124378 0.125886 0.133658 0.144619 0.153422 0.156618 0.164812 0.169150 0.175343 0.179004 0.182504 0.188604 0.191913 0.192578 0.198637 0.204617 0.210732 0.213956 0.219997 0.221492 0.244880 0.250813 0.270400 0.273641 0.283083 0.287867 0.301905 0.309203 0.312394 0.320832 0.335069 0.344556 0.353700 0.366001 0.377339 0.385729 0.395477 0.411089 0.426934 0.437911 0.451527 0.463916 0.467370 0.492964 0.502688 0.511226 0.515086 0.545049 0.594009 0.619044 0.633084 0.655000 0.714215 0.749441 0.816169 0.830910 0.835793 0.858374 0.869539 0.885989 0.906415 0.918601 0.940131 0.960019 0.966592 0.977118 0.994710 1.012403 1.054611 1.057657 1.072485 1.082919 1.091517 1.095700 1.107277 1.121059 1.129971 1.148416 1.162407 1.200348 1.216334 1.252173 1.275891 1.319928 1.339104 1.385798 1.452129 1.543755 1.715836 22.385362 22.517435 22.563616 22.580581 22.608351 22.639331 22.644449 22.653395 22.677740 22.767044 31.558773 41.529786 29.118039 22.049685 15.961560 15.959098 15.959172 15.950294 15.957803 15.955973 15.956255 15.955688 15.957117 15.957150 2.477373 1.711144 1.638880 1.393357 1.540847 1.622126 1.450644 1.531789 1.405570 1.385255 1.361288 1.402336 1.417844 1.162027 1.093889 1.220744 1.139758 1.073612 1.046969 1.118371 1.203571 1.146157 1.217288 1.127786 1.180049 1.248327 1.171267 1.215622 1.603190 1.279354 1.703221 1.205372 1.334836 2.147141 1.694678 1.550701 1.391168 1.252451 1.230905 1.073580 1.166543 1.212142 1.519886 1.192114 1.678937 1.173923 1.311053 1.215334 1.098680 1.152679 1.138735 1.217628 1.035290 1.177485 1.029518 1.109331 1.107019 1.218967 1.236150 1.174845 1.096526 1.352125 1.389746 1.336438 1.352098 1.495250 1.631925 1.351771 1.328592 1.511785 1.704825 1.401398 1.445509 1.507822 1.423633 1.320034 1.714561 1.783264 1.912953 2.269726 2.269155 2.272242 2.472510 1.755181 1.999484 1.775209 1.979336 2.322406 1.846549 1.979432 1.951352 1.827955 1.805948 1.813755 2.185440 1.832396 2.117115 2.388858 2.365123 2.624453 2.680943 2.753039 3.360669 2.759617 2.994576 3.103507 3.007895 2.973630 2.992378 3.058763 2.939717 2.777760 2.852260 2.591611 2.589807 2.594536 2.612069 2.620591 2.619526 2.711759 2.605967 2.721308 2.691670 2.537893 2.595160 2.654933 3.013095 2.812038 3.227397 3.122499 2.734660 3.073012 3.851532 5.056924 57.382648 57.399853 57.410839 57.400787 57.405493 57.384327 57.381512 57.382973 57.376986 57.442403 80.071740 105.847720 5.188190337599D+02 PT1352.200S 2017-11-23T02:23:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C 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 H H -0.448928 -0.120177 -0.355388 -0.491791 0.176242 -0.307368 -0.314516 -0.748765 -0.700350 -0.697990 0.261051 -0.537378 0.216873 0.220241 0.214481 0.225576 0.189402 0.203046 0.189882 0.198993 0.224542 0.212314 0.248915 0.230903 0.211197 0.211701 0.227637 0.216094 0.213806 0.337297 0.292459 0.00000 -9.91116 -9.90758 -9.90413 -9.89823 -9.89587 -9.87835 -9.87712 -0.92900 -0.82640 -0.73461 -0.67998 -0.67827 -0.66077 -0.63213 -0.58099 -0.55337 -0.55310 -0.49803 -0.47550 -0.44241 -0.43303 -0.42321 -0.40806 -0.39222 -0.38959 -0.37879 -0.36700 -0.35582 -0.34291 -0.33358 -0.32793 -0.31874 -0.30609 -0.30275 -0.30113 -0.28912 -0.27918 -0.27442 -0.24457 -0.24178 -0.22068 -0.15322 -0.00886 0.00908 0.04762 0.08304 0.08850 0.09168 0.10075 0.11031 0.11565 0.11776 0.12438 0.12589 0.13366 0.14462 0.15342 0.15662 0.16481 0.16915 0.17534 0.17900 0.18250 0.18860 0.19191 0.19258 0.19864 0.20462 0.21073 0.21396 0.22000 0.22149 0.24488 0.25081 0.27040 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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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|30 H 1S|2S|31 H 1S|2S 1.13242 0.85936 0.94948 0.93426 1.32757 0.99373 1.09623 0.52242 0.30640 0.32845 1.15942 0.83088 0.82864 0.77157 0.89138 0.89274 1.21795 0.05197 0.03665 0.42807 1.17432 0.81417 0.72814 0.65312 0.79136 0.94113 0.90127 0.01810 0.17776 0.15615 1.17433 0.81411 0.72774 0.62919 0.84205 0.91360 0.89905 0.04473 0.23969 0.17376 1.17449 0.81393 0.74536 0.51701 0.91363 0.71827 0.87585 0.01256 -0.03493 0.09818 1.17436 0.81424 0.73373 0.61778 0.90894 0.81194 0.89938 0.11961 0.07633 0.16112 1.17436 0.81425 0.73411 0.61338 0.87895 0.84375 0.89753 0.14797 0.05570 0.16231 1.17426 0.81426 0.72714 0.70326 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0.187773 0.204526 0.188399 0.201099 0.224720 0.204013 0.248599 0.225029 0.208239 0.205494 0.223908 0.212293 0.206803 0.331739 0.280963 0.00000 -3.19803798e-01 -5.00071001e-01 3.52488856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8129 -1.2711 0.8959 1.7547 -77.1635 -76.0108 -69.6548 -4.7631 3.6760 3.6368 -2.8871 -1.7345 4.6216 -4.7631 3.6760 3.6368 6.2266 4.6920 -6.4527 -1.2341 -9.1840 -6.0581 30.8469 2.8589 5.3514 8.5619 -2811.8542 -796.6164 -441.6297 -49.2889 -20.2849 -0.4195 -24.9291 -66.5373 -1.6176 -618.6080 -493.8302 -210.7600 14.1754 9.6209 -10.0143 0 -521.6263698 5.368E-9 5.034E-5 -2.1464918,-1.2895457,3.4360376,-3.5412212,2.7330432,2.7038637 C01 [X(C10H19N1O1)] -0.3198038 -0.500071 0.3524889 @ -0.000033369 -0.000126756 -0.000058177 0.000013195 0.000035808 0.000106067 0.000045734 0.000033400 -0.000062599 -0.000048862 -0.000139047 -0.000009214 0.000059630 0.000245344 0.000181925 -0.000035887 -0.000153060 -0.000055073 -0.000093906 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AuxInfo=1/0/N:12,9,10,8,11,6,7,4,3,5,2,1/E:(2,3)(6,7)/CRV:1.2,5.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s5;s6;s7;s5;s11;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000216050 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,9,10,8,11,6,7,4,3,5,2,1/E:(2,3)(6,7)/CRV:1.2,5.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s5;s6;s7;s5;s11;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28178.inp" -scrdir="/scratch/" chk=000216050-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 000216050 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 16 14 12 12 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 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000064 0.105179 0.031007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.630025e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.2765635785 158 364 158 47 47 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,9,10,8,11,6,7,4,3,5,2,1/E:(2,3)(6,7)/CRV:1.2,5.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s5;s6;s7;s5;s11;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.326563 0.000000 3.010806 1.487869 0.000000 2.492144 2.508271 1.542116 0.000000 1.495849 3.905295 2.595582 1.556852 0.000000 5.393745 1.489050 2.471980 3.205416 4.628941 0.000000 5.046584 1.488815 2.477070 3.777965 4.990777 2.476220 0.000000 2.483352 5.063121 3.954365 2.558934 1.550550 5.642728 6.271623 0.000000 6.601026 2.527968 3.809632 4.312118 5.836664 1.541071 3.173680 6.644406 0.000000 4.915255 2.525596 3.159112 4.212679 5.245196 3.816685 1.540740 6.444586 4.320316 0.000000 2.370783 4.455999 3.043299 2.514120 1.480182 4.921219 5.475200 2.480537 6.306912 5.985322 0.000000 3.451769 5.218604 3.857939 3.594545 2.710970 5.476525 6.158167 3.527327 6.923930 6.822753 1.231656 0.000000 3.421689 2.166807 1.116660 2.187342 2.868153 2.630605 2.988664 4.290811 4.147908 3.929909 2.732676 3.218502 0.000000 2.584865 2.121216 1.103797 2.156214 2.765031 3.388883 2.522599 4.202454 4.635667 2.724864 3.290782 4.135774 1.778376 0.000000 3.442413 2.810632 2.190187 1.107259 2.180084 2.969345 4.255344 2.762978 3.970299 4.941839 2.799556 3.694888 2.531120 3.082877 0.000000 2.738751 2.683894 2.164410 1.108700 2.179253 3.564906 3.851960 2.768472 4.359143 3.969811 3.452893 4.609439 3.092422 2.520148 1.779624 0.000000 5.900122 2.163746 2.926450 3.932779 5.188547 1.120278 2.669679 6.337056 2.190277 4.184875 5.198121 5.533710 2.696547 3.743941 3.731922 4.466571 0.000000 5.142808 2.108789 2.521647 2.787964 4.119685 1.105910 3.395206 4.969671 2.163107 4.623192 4.327339 4.849449 2.542203 3.599561 2.219880 3.310120 1.779943 0.000000 5.173692 2.164558 2.681513 4.183564 5.186832 2.920022 1.120065 6.606807 3.867537 2.189516 5.395208 5.894213 2.808711 2.600585 4.681801 4.492002 2.698952 3.770240 0.000000 6.092665 2.107027 3.397181 4.591507 5.926621 2.535516 1.105326 7.128219 2.722766 2.161396 6.404228 7.046227 3.831391 3.600955 4.887840 4.601038 2.644483 3.611099 1.782107 0.000000 3.451305 5.282931 4.295891 2.857059 2.204558 5.573821 6.626350 1.104007 6.503558 7.002958 2.747440 3.584046 4.501173 4.783361 2.610391 3.188926 6.261047 4.735477 6.973942 7.384424 0.000000 2.778845 5.117080 4.215252 2.764639 2.192206 5.805379 6.289393 1.106833 6.617679 6.274263 3.439609 4.565224 4.795195 4.396920 3.050148 2.512314 6.635805 5.227361 6.784494 7.099134 1.790280 0.000000 2.684380 5.996844 4.769117 3.513685 2.186467 6.629828 7.118316 1.102615 7.700720 7.210147 2.739448 3.596194 5.001597 4.861455 3.793349 3.754464 7.249785 5.963670 7.359304 8.036219 1.792869 1.797492 0.000000 6.462819 2.780460 3.981257 4.140588 5.684941 2.182567 3.606097 6.287209 1.103998 4.452356 6.372730 7.131031 4.533809 4.781893 3.777806 3.948207 3.107431 2.507217 4.484276 3.279682 6.142834 6.102557 7.376230 0.000000 7.109426 2.833780 4.277170 5.009093 6.533642 2.206477 2.933202 7.444051 1.105134 3.985012 7.035619 7.661251 4.660845 4.916437 4.850627 4.970824 2.575114 3.100355 3.645562 2.145516 7.413045 7.365060 8.481738 1.785337 0.000000 7.414126 3.478382 4.616691 5.037961 6.505854 2.189301 4.140503 7.235963 1.106282 5.381282 6.825323 7.312140 4.763828 5.530649 4.500897 5.195529 2.511227 2.499947 4.682192 3.627197 6.943996 7.284128 8.290623 1.796995 1.784159 0.000000 5.194786 2.774024 3.580249 4.308983 5.448049 3.993356 2.181722 6.444773 4.183238 1.104084 6.392077 7.341796 4.513682 3.300490 4.969199 3.804155 4.589090 4.750925 3.106541 2.505694 6.976387 6.100181 7.272852 4.063467 3.847461 5.281627 0.000000 4.047208 2.834809 2.917007 3.868002 4.621099 4.279994 2.205489 5.848158 5.034711 1.105080 5.382831 6.254911 3.705598 2.150410 4.775011 3.654102 4.661070 4.902927 2.569616 3.098335 6.535384 5.707685 6.498828 5.106276 4.876442 6.090918 1.788059 0.000000 5.804617 3.475895 4.132365 5.283281 6.250486 4.622805 2.188169 7.492729 5.017814 1.106177 6.906058 7.668908 4.768126 3.618968 6.011907 5.069512 4.813824 5.526554 2.512490 2.495646 8.078638 7.331791 8.213071 5.250405 4.479294 6.030516 1.796637 1.783575 0.000000 0.993517 4.386840 3.297979 2.653225 2.022512 5.560862 5.070936 2.630007 6.598550 4.708004 3.226793 4.375852 3.966383 2.828128 3.642943 2.475297 6.203459 5.379273 5.378426 6.075075 3.662668 2.505132 2.925068 6.322142 7.058020 7.481533 4.804172 3.841806 5.614142 0.000000 4.454235 6.008743 4.714250 4.599735 3.785262 6.123374 6.873133 4.522293 7.585872 7.633218 2.305920 1.074342 3.913661 4.998264 4.608399 5.644566 6.017694 5.494997 6.482349 7.718206 4.474620 5.588044 4.493123 7.892186 8.316780 7.872626 8.225540 7.094522 8.416350 5.404151 0.000000 C10H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,9,10,8,11,6,7,4,3,5,2,1/E:(2,3)(6,7)/CRV:1.2,5.2/rA:31ONCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s2;s5;s6;s7;s5;s11;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2737434 0.4490026 0.4059543 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= 6105 NPrTT= 30199 LenC2= 5748 LenP2D= 19190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.29D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.323656045097 -521.414944701205 -0.091288656108 -521.612613575849 -0.197668874644 -521.619301266161 -0.006687690312 -521.625696398447 -0.006395132286 -521.626272464138 -0.000576065691 -521.626358908718 -0.000086444580 -521.626360589776 -0.000001681057 -521.626357789006 0.000002800769 -521.626357873181 -0.000000084175 -521.626357900709 -0.000000027528 -521.626357921169 -0.000000020460 -521.626357924590 -0.000000003420 -521.626357924844 -0.000000000254 -521.626357924863 -0.000000000019 -521.626357924874 -0.000000000011 -521.626357925 16 5.188190136285e+02 -2.654015540047e+03 8.932936049156e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914397. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.22D+02 3.69D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 1.75D+01 7.40D-01. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 9.13D-02 5.00D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 1.72D-05 6.40D-04. 38 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 1.64D-09 5.39D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 5.18D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 413 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.392 5.308 113.390 -6.597 -8.111 113.680 171.731 11.409 183.179 -19.894 -24.930 200.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.500S 2017-11-23T02:29:51.000+01:00 -18.76083 -13.97850 -9.98559 -9.91268 -9.91139 -9.91117 -9.90757 -9.90413 -9.89823 -9.89587 -9.87835 -9.87712 -0.92900 -0.82640 -0.73461 -0.67998 -0.67827 -0.66077 -0.63213 -0.58100 -0.55337 -0.55310 -0.49803 -0.47550 -0.44241 -0.43303 -0.42321 -0.40806 -0.39222 -0.38959 -0.37879 -0.36700 -0.35582 -0.34291 -0.33358 -0.32794 -0.31874 -0.30609 -0.30275 -0.30113 -0.28912 -0.27918 -0.27442 -0.24457 -0.24177 -0.22068 -0.15323 -0.00886 0.00909 0.04762 0.08305 0.08850 0.09169 0.10075 0.11031 0.11565 0.11777 0.12437 0.12589 0.13365 0.14464 0.15342 0.15662 0.16481 0.16915 0.17535 0.17900 0.18250 0.18860 0.19191 0.19257 0.19864 0.20461 0.21073 0.21396 0.22000 0.22149 0.24488 0.25082 0.27040 0.27364 0.28308 0.28787 0.30193 0.30919 0.31240 0.32083 0.33507 0.34456 0.35372 0.36600 0.37734 0.38573 0.39548 0.41109 0.42692 0.43791 0.45152 0.46391 0.46737 0.49295 0.50269 0.51122 0.51511 0.54506 0.59401 0.61903 0.63308 0.65496 0.71420 0.74944 0.81618 0.83091 0.83580 0.85838 0.86953 0.88598 0.90641 0.91860 0.94012 0.96002 0.96660 0.97712 0.99472 1.01240 1.05462 1.05766 1.07248 1.08292 1.09151 1.09570 1.10728 1.12105 1.12996 1.14842 1.16240 1.20034 1.21633 1.25215 1.27589 1.31994 1.33911 1.38579 1.45213 1.54374 1.71581 22.38536 22.51743 22.56361 22.58058 22.60835 22.63933 22.64445 22.65339 22.67774 22.76704 31.55877 41.52978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C 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 H H -0.450273 -0.109312 -0.355456 -0.458129 0.165492 -0.317554 -0.322231 -0.723362 -0.679256 -0.676891 0.245728 -0.527742 0.214837 0.219418 0.203830 0.217303 0.187800 0.204543 0.188416 0.201066 0.224740 0.204034 0.248613 0.225008 0.208199 0.205481 0.223921 0.212286 0.206799 0.331744 0.280950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.118529 -0.109312 0.078798 -0.036995 0.165492 0.074789 0.067251 -0.045976 -0.040568 -0.033886 0.245728 -0.246792 0.00000 3.17522803e-01 -4.07109478e-01 -4.58345143e-01 1.26392156e+02 5.30831551e+00 1.13390489e+02 -6.59683120e+00 -8.11055798e+00 1.13679973e+02 -10.8756 -5.9745 -2.8082 -0.0008 -0.0002 0.0003 23.0282 45.9254 60.2395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1697 45.8864 60.2190 80.2184 100.9252 124.5950 163.6839 176.5049 199.7333 205.8813 236.7028 246.7620 256.7925 289.3299 293.1795 326.5284 393.4211 397.9323 423.7874 445.9565 478.5552 543.5930 580.8626 631.2824 668.6988 703.4221 754.5330 781.7065 794.1574 797.4279 865.7976 905.8721 927.0054 980.4135 1012.2660 1037.5348 1071.8490 1074.4136 1076.9825 1084.3058 1094.0474 1114.9025 1152.7272 1165.3347 1203.7577 1221.6198 1276.5879 1286.4475 1292.1660 1303.3998 1339.6440 1361.6326 1366.3060 1376.7700 1382.5901 1385.6440 1386.9299 1451.4866 1461.6390 1462.7825 1464.6289 1469.1091 1470.1530 1477.2532 1485.5773 1486.8738 1491.0197 2142.3020 2849.5018 2858.3780 2894.4251 2979.5814 2981.9553 2983.0696 2983.9821 3025.8738 3031.8701 3037.0052 3062.9262 3074.9735 3076.1869 3079.0151 3089.9143 3090.3773 3106.3719 3429.8175 3531.0706 3.7253 3.4948 2.5401 1.9861 3.0306 2.4518 1.9488 3.3605 1.4407 1.8928 1.0755 1.6351 1.1163 1.9310 2.2168 2.5986 3.5383 3.2156 3.0497 2.9000 2.7538 5.7385 4.6420 1.2202 1.2535 4.1927 2.5591 1.2948 1.1324 1.2564 2.4946 1.9555 1.7477 2.4266 1.5013 2.9887 2.2611 2.3087 1.7617 2.1224 2.4056 1.6634 1.7416 2.3027 2.2909 1.7475 1.1504 1.2545 1.2093 1.4168 1.7146 1.3288 1.3305 1.2986 1.2461 1.2684 1.2441 1.0748 1.0508 1.0539 1.0513 1.0678 1.0596 1.0583 1.0751 1.0630 1.0730 6.0345 1.0721 1.0716 1.0708 1.0471 1.0354 1.0359 1.0488 1.0870 1.0873 1.0965 1.0931 1.0982 1.0978 1.0979 1.1004 1.1002 1.1004 1.1596 1.0655 0.0011 0.0043 0.0054 0.0075 0.0182 0.0224 0.0308 0.0617 0.0339 0.0473 0.0355 0.0587 0.0434 0.0952 0.1123 0.1632 0.3227 0.3000 0.3227 0.3398 0.3716 0.9991 0.9228 0.2865 0.3302 1.2223 0.8584 0.4662 0.4208 0.4707 1.1017 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