Gaussian 09 GINC-KIMIK2064 CBGUSER 000289669 EM64L-G09RevD.01 13-Apr-2018 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 243.58229999999986 0 1 AuxInfo=1/0/N:12,13,8,9,14,11,17,16,15,7,10,1,5,6,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:30ClO1O1O1NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s5;s5;s5;s6s7;s7;s8;s9;s10;s1s11;s14s15;s4s16;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15976.inp" -scrdir="/scratch/" chk=000289669.chk nprocshared=4 mem=3GB #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 000289669 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 16 17 15 6 6 17 7 8 9 10 10 11 12 18 19 13 20 21 14 15 22 23 24 25 26 27 28 16 29 16 17 30 1.7298 1.2243 1.221 1.2136 1.3721 1.4934 1.4969 1.4599 1.437 1.4433 1.5232 1.1208 1.1155 1.5247 1.1155 1.1163 1.4102 1.372 1.0919 1.0969 1.0983 1.099 1.0987 1.0975 1.0975 1.3925 1.1058 1.4128 1.4817 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 2 2 3 5 5 10 5 5 5 12 12 18 5 5 5 13 13 20 6 6 7 7 7 15 8 8 8 23 23 24 9 9 9 26 26 27 10 10 16 1 1 11 14 14 15 4 4 16 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 3 10 10 10 11 11 12 18 19 18 19 19 13 20 21 20 21 21 7 14 14 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 11 16 16 15 17 17 16 30 30 124.5495 120.7584 113.803 123.8606 118.4058 117.7063 125.6231 118.6509 115.7126 112.4052 109.7201 108.3787 111.6999 109.5615 104.7445 112.1873 107.8877 109.6566 110.5919 110.5995 105.6783 124.8289 114.6079 120.4108 120.9128 119.4444 119.6389 112.1374 113.1639 110.5671 106.7126 107.4877 106.4247 112.0652 112.0839 111.0038 106.8257 107.3006 107.2779 122.1482 119.1776 118.6639 117.9512 119.0718 122.9751 116.7899 119.4329 123.7664 121.7011 121.4165 116.8821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 2 2 3 3 5 5 11 11 5 5 10 10 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 7 7 7 7 22 22 10 10 29 29 1 1 11 11 14 14 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 10 11 10 11 12 18 19 12 18 19 13 20 21 13 20 21 7 14 7 14 6 14 6 14 15 22 15 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 16 29 16 29 1 16 1 16 15 17 15 17 14 17 14 17 4 30 4 30 -17.2998 161.3032 174.1759 -7.2211 -58.0293 66.9046 -179.2676 111.201 -123.8651 -10.0373 89.2788 -148.6645 -34.0304 -80.4039 41.6528 156.2869 -34.768 140.7404 147.0602 -37.4314 -18.0052 166.7304 163.3555 -11.9089 -169.7973 9.4883 8.9423 -171.772 -61.1233 59.6565 178.9331 175.0366 -64.1836 55.093 59.4357 -179.7846 -60.5079 -57.7281 62.3732 -177.6855 -178.2311 -58.1297 61.8115 65.0498 -174.8488 -54.9076 -168.7737 10.0425 6.9516 -174.2322 178.7744 -0.719 -0.5099 179.9967 1.6166 -179.5317 -177.2054 1.6463 175.7303 -3.0666 -4.7817 176.4214 0.0088 179.8056 178.7757 -1.4275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7951 LenP2D= 26178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.71D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00453 0.00559 0.00792 0.00925 0.01006 0.01187 0.01604 0.01706 0.01888 0.02005 0.02059 0.02104 0.02214 0.02364 0.02645 0.03672 0.04393 0.04881 0.05359 0.05372 0.05378 0.05494 0.05694 0.05823 0.07284 0.09594 0.09626 0.10412 0.13197 0.13234 0.15300 0.15912 0.15973 0.15994 0.16018 0.16043 0.16100 0.16296 0.16371 0.21167 0.22038 0.22207 0.22615 0.23117 0.23330 0.24688 0.24918 0.24945 0.25013 0.25398 0.28199 0.28543 0.30053 0.30167 0.31246 0.31537 0.32069 0.32179 0.32376 0.32682 0.33090 0.33535 0.33757 0.33805 0.33866 0.33960 0.33998 0.34143 0.34319 0.34734 0.35000 0.36046 0.37968 0.40247 0.42061 0.43041 0.45556 0.49521 0.56708 0.67825 0.90763 0.97796 1.05286 RFO step: Lambda=-1.13857259D-07. 1 2 0.00060415 0.00000017 0.00000074 0.00000073 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 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 3.45426 2.45610 2.44661 2.38557 2.61619 2.81632 2.81272 2.78016 2.74157 2.72301 2.91684 2.09026 2.08594 2.92006 2.08997 2.08438 2.65700 2.62951 2.06114 2.08743 2.08316 2.08746 2.08604 2.08750 2.08817 2.66771 2.07048 2.69130 2.80102 2.10434 2.17230 2.10129 2.00394 2.15214 2.06188 2.06721 2.19195 2.08317 2.00673 1.99277 1.91793 1.84675 1.92970 1.89657 1.87461 1.99015 1.86474 1.90560 1.91013 1.93626 1.85046 2.15216 2.00085 2.12360 2.12284 2.09366 2.06465 1.93848 1.97382 1.90009 1.88655 1.89206 1.87008 1.95215 1.93901 1.91832 1.88210 1.88927 1.88074 2.13461 2.08698 2.06031 2.03956 2.09503 2.14808 2.02381 2.08807 2.17084 2.15459 2.11360 2.01499 -0.41196 2.67137 2.84977 -0.35008 -0.87971 1.29986 -2.96460 2.14774 -1.95587 0.06285 1.67740 -2.49314 -0.49916 -1.35511 0.75753 2.75152 -0.54001 2.48028 2.66666 -0.59624 -0.31210 2.95909 2.88550 -0.12649 -3.01378 0.05816 0.07556 -3.13569 -0.99950 1.12517 -3.08151 3.11038 -1.04813 1.02837 1.05708 -3.10143 -1.02493 -1.08029 1.02385 3.10382 3.11569 -1.06336 1.01662 1.07981 -3.09924 -1.01927 -2.93081 0.15505 0.09168 -3.10564 3.11984 0.01317 0.04678 -3.05989 0.00182 3.11193 -3.08485 0.02526 3.12340 0.01496 -0.05418 3.12057 0.03218 -3.11068 3.13947 -0.00338 -0.00007 -0.00007 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 0.00003 -0.00001 0.00005 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00005 -0.00003 -0.00004 0.00001 0.00003 -0.00006 0.00007 -0.00001 0.00005 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00002 0.00000 -0.00002 -0.00012 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00002 0.00005 0.00001 0.00002 -0.00004 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00005 0.00006 0.00000 -0.00006 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00007 0.00002 -0.00004 0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00006 -0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00035 -0.00025 -0.00043 -0.00033 -0.00004 0.00001 0.00004 0.00004 0.00009 0.00012 -0.00002 -0.00002 0.00003 -0.00010 -0.00010 -0.00005 0.00014 0.00009 0.00028 0.00024 0.00009 0.00014 0.00000 0.00005 -0.00008 -0.00021 0.00000 -0.00012 0.00012 0.00014 0.00014 0.00009 0.00011 0.00011 0.00010 0.00011 0.00012 -0.00005 -0.00005 -0.00007 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00013 -0.00001 0.00000 -0.00006 -0.00004 -0.00003 -0.00004 0.00009 0.00008 0.00002 -0.00004 0.00000 -0.00006 0.00002 0.00009 0.00003 0.00010 0.00023 -0.00004 0.00017 -0.00011 -0.00016 -0.00004 0.00007 0.00001 0.00004 -0.00002 0.00000 0.00010 0.00002 0.00005 0.00006 -0.00001 0.00006 0.00010 0.00004 -0.00002 0.00010 0.00000 -0.00002 -0.00006 -0.00004 -0.00001 -0.00005 -0.00004 -0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00009 -0.00001 0.00004 -0.00001 -0.00022 0.00014 0.00010 0.00001 0.00004 -0.00004 0.00017 -0.00016 0.00010 -0.00009 -0.00008 0.00008 0.00012 0.00004 -0.00006 -0.00011 0.00005 -0.00004 -0.00006 0.00008 0.00002 0.00002 0.00005 -0.00008 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00010 -0.00009 0.00007 -0.00003 -0.00003 -0.00003 -0.00002 0.00006 -0.00004 -0.00008 0.00005 0.00003 -0.00002 0.00006 -0.00004 0.00002 -0.00022 0.00020 -0.00026 -0.00019 -0.00046 -0.00038 0.00039 0.00026 0.00033 0.00057 0.00045 0.00052 0.00023 0.00019 0.00013 0.00006 0.00001 -0.00004 0.00046 0.00083 0.00005 0.00042 0.00026 -0.00014 0.00019 -0.00022 0.00010 -0.00018 0.00017 -0.00011 0.00032 0.00034 0.00032 0.00048 0.00050 0.00048 0.00048 0.00051 0.00049 0.00013 0.00010 0.00005 0.00009 0.00006 0.00001 0.00017 0.00014 0.00010 -0.00025 -0.00022 0.00011 0.00014 -0.00014 -0.00001 0.00013 0.00025 0.00005 0.00006 0.00002 0.00004 0.00004 0.00002 -0.00010 -0.00012 0.00008 0.00002 0.00009 0.00004 -0.00019 -0.00007 0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00005 0.00005 0.00003 0.00010 0.00009 0.00008 -0.00001 0.00011 -0.00004 -0.00002 -0.00008 -0.00007 -0.00003 -0.00006 -0.00005 -0.00003 0.00003 -0.00005 -0.00001 -0.00002 -0.00014 0.00005 0.00004 -0.00006 -0.00022 0.00015 0.00008 0.00001 0.00003 -0.00003 0.00018 -0.00017 0.00011 -0.00006 -0.00016 0.00010 0.00008 0.00009 -0.00008 -0.00012 0.00003 -0.00002 -0.00007 0.00009 0.00002 -0.00002 0.00007 -0.00007 -0.00003 0.00009 -0.00003 0.00000 0.00001 -0.00004 0.00014 -0.00011 0.00006 -0.00004 -0.00003 -0.00003 -0.00003 0.00007 -0.00004 -0.00013 0.00003 0.00009 -0.00005 0.00007 -0.00002 -0.00001 -0.00026 0.00027 -0.00061 -0.00044 -0.00088 -0.00072 0.00035 0.00027 0.00037 0.00062 0.00054 0.00064 0.00021 0.00017 0.00016 -0.00005 -0.00008 -0.00009 0.00060 0.00092 0.00033 0.00066 0.00035 -0.00001 0.00019 -0.00017 0.00002 -0.00038 0.00017 -0.00023 0.00044 0.00048 0.00046 0.00057 0.00061 0.00060 0.00058 0.00062 0.00061 0.00008 0.00005 -0.00002 -0.00001 -0.00004 -0.00010 0.00007 0.00004 -0.00003 -0.00026 -0.00022 0.00006 0.00009 -0.00017 -0.00006 0.00022 0.00033 0.00006 0.00002 0.00002 -0.00002 0.00006 0.00010 -0.00007 -0.00002 0.00031 -0.00002 0.00026 -0.00007 3.45407 2.45602 2.44664 2.38553 2.61621 2.81630 2.81270 2.78015 2.74159 2.72306 2.91689 2.09029 2.08605 2.92015 2.09006 2.08437 2.65712 2.62947 2.06112 2.08735 2.08310 2.08743 2.08598 2.08744 2.08813 2.66774 2.07043 2.69129 2.80100 2.10420 2.17235 2.10134 2.00387 2.15192 2.06203 2.06729 2.19196 2.08321 2.00670 1.99295 1.91776 1.84687 1.92964 1.89642 1.87471 1.99023 1.86483 1.90552 1.91001 1.93630 1.85044 2.15209 2.00093 2.12362 2.12282 2.09373 2.06458 1.93845 1.97392 1.90006 1.88654 1.89207 1.87004 1.95230 1.93890 1.91838 1.88205 1.88924 1.88071 2.13458 2.08704 2.06027 2.03943 2.09506 2.14817 2.02376 2.08814 2.17082 2.15458 2.11334 2.01526 -0.41257 2.67093 2.84889 -0.35080 -0.87936 1.30013 -2.96423 2.14836 -1.95534 0.06348 1.67760 -2.49297 -0.49899 -1.35516 0.75745 2.75143 -0.53941 2.48120 2.66699 -0.59558 -0.31175 2.95908 2.88569 -0.12666 -3.01376 0.05778 0.07573 -3.13592 -0.99907 1.12565 -3.08105 3.11095 -1.04752 1.02897 1.05766 -3.10081 -1.02432 -1.08021 1.02390 3.10380 3.11568 -1.06339 1.01651 1.07987 -3.09920 -1.01930 -2.93107 0.15483 0.09173 -3.10555 3.11966 0.01311 0.04700 -3.05956 0.00189 3.11195 -3.08483 0.02524 3.12346 0.01506 -0.05425 3.12054 0.03249 -3.11070 3.13974 -0.00345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000021 0.001859 0.000604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.246958e-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 2 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 16 17 15 6 6 17 7 8 9 10 10 11 12 18 19 13 20 21 14 15 22 23 24 25 26 27 28 16 29 16 17 30 1.8279 1.2997 1.2947 1.2624 1.3844 1.4903 1.4884 1.4712 1.4508 1.441 1.5435 1.1061 1.1038 1.5452 1.106 1.103 1.406 1.3915 1.0907 1.1046 1.1024 1.1046 1.1039 1.1047 1.105 1.4117 1.0957 1.4242 1.4822 1.1136 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 8 2 2 3 5 5 10 5 5 5 12 12 18 5 5 5 13 13 20 6 6 7 7 7 15 8 8 8 23 23 24 9 9 9 26 26 27 10 10 16 1 1 11 14 14 15 4 4 16 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 3 10 10 10 11 11 12 18 19 18 19 19 13 20 21 20 21 21 7 14 14 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 11 16 16 15 17 17 16 30 30 124.4635 120.3953 114.8172 123.3083 118.1368 118.4423 125.5897 119.357 114.9773 114.1772 109.8891 105.8112 110.5638 108.6657 107.4073 114.027 106.8419 109.1828 109.4425 110.9398 106.0235 123.3099 114.6401 121.6735 121.63 119.9581 118.2955 111.0667 113.0917 108.8674 108.0912 108.4071 107.1476 111.8502 111.097 109.9116 107.8362 108.2469 107.7587 122.3041 119.5749 118.047 116.858 120.0362 123.0756 115.9557 119.6375 124.3799 123.4489 121.1004 115.4507 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 2 2 3 3 5 5 11 11 5 5 10 10 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 7 7 7 7 22 22 10 10 29 29 1 1 11 11 14 14 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 10 11 10 11 12 18 19 12 18 19 13 20 21 13 20 21 7 14 7 14 6 14 6 14 15 22 15 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 16 29 16 29 1 16 1 16 15 17 15 17 14 17 14 17 4 30 4 -23.6037 153.0584 163.2798 -20.0581 -50.4037 74.4766 -169.859 123.0564 -112.0634 3.601 96.1078 -142.8466 -28.5996 -77.642 43.4035 157.6506 -30.9403 142.1096 152.7882 -34.162 -17.8821 169.5434 165.3272 -7.2473 -172.6767 3.3323 4.3292 -179.6618 -57.2673 64.4678 -176.5577 178.2114 -60.0535 58.921 60.5663 -177.6986 -58.7241 -61.8962 58.6623 177.8358 178.5157 -60.9258 58.2478 61.8683 -177.5733 -58.3997 -167.9231 8.8839 5.2527 -177.9403 178.7534 0.7543 2.6803 -175.3188 0.1045 178.3006 -176.7491 1.4471 178.9575 0.8572 -3.1045 178.7952 1.8438 -178.2286 179.8785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.58229999999986 AuxInfo=1/0/N:12,13,8,9,14,11,17,16,15,7,10,1,5,6,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:30ClO1O1O1NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s5;s5;s5;s6s7;s7;s8;s9;s10;s1s11;s14s15;s4s16;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.572089 0.000000 6.613235 2.157715 0.000000 4.301923 6.072440 4.881744 0.000000 5.074331 3.056036 4.146910 6.431049 0.000000 5.939378 1.224337 1.221010 5.019887 3.092324 0.000000 4.025252 2.942980 3.579536 5.087796 1.372103 2.567597 0.000000 6.449088 2.812118 3.876754 7.197935 1.493371 3.027270 2.537113 0.000000 5.202142 4.404112 5.641954 7.452444 1.496935 4.564798 2.494862 2.505079 0.000000 4.508889 2.308881 2.297774 4.219575 2.498882 1.459909 1.436983 3.077810 3.854506 0.000000 2.664438 4.251388 4.730003 4.803513 2.421751 3.808640 1.443311 3.813489 2.834322 2.438794 0.000000 6.734478 3.510724 3.703424 7.003758 2.506851 3.274080 3.115980 1.523195 3.525062 3.329956 4.314253 0.000000 5.377715 5.545671 6.407477 7.863301 2.507885 5.487369 3.322528 3.221028 1.524736 4.652438 3.393942 3.677426 0.000000 3.984881 3.443323 2.729208 2.809516 3.750489 2.415496 2.470868 4.436329 4.958046 1.410214 2.790519 4.453708 5.589572 0.000000 1.729785 4.900302 4.912773 3.647961 3.674100 4.218510 2.449499 4.945079 4.200949 2.780750 1.371977 5.217200 4.609423 2.389306 0.000000 2.713535 4.631218 4.118791 2.357553 4.243271 3.719487 2.882953 5.242144 5.135236 2.453112 2.447130 5.302352 5.604115 1.392537 1.412836 0.000000 3.090477 5.868407 5.022503 1.213580 5.718697 4.884087 4.362516 6.672043 6.576749 3.796750 3.817168 6.596602 6.944045 2.482431 2.553158 1.481704 0.000000 6.931619 1.970611 3.398828 7.253652 2.148465 2.543786 2.911327 1.120803 3.275452 3.067200 4.301782 2.199723 4.243981 4.457695 5.337495 5.452293 6.850772 0.000000 7.149982 3.685092 4.932222 8.262525 2.127216 4.086319 3.416394 1.115523 2.477881 4.147684 4.528127 2.168486 3.077145 5.508413 5.771994 6.227074 7.677238 1.771160 0.000000 6.236207 4.575003 6.093201 8.392423 2.123865 4.996197 3.333665 2.605942 1.115457 4.562836 3.852853 3.841531 2.182986 5.789711 5.224370 6.100890 7.563972 3.210704 2.158917 0.000000 4.596120 4.770288 6.066337 7.288427 2.147322 4.927888 2.658401 3.424661 1.116253 4.051441 2.522408 4.487953 2.183684 4.982129 3.829628 4.935656 6.322167 4.021023 3.500916 1.778547 0.000000 2.783635 4.983151 5.708603 5.754638 2.655980 4.715427 2.196540 4.128307 2.440495 3.434448 1.091896 4.769385 2.880546 3.881593 2.134534 3.426729 4.686574 4.737175 4.605992 3.458238 1.853225 0.000000 6.618021 4.494756 4.602845 7.289691 2.803985 4.172945 3.442577 2.186888 3.455146 3.918514 4.366062 1.096888 3.142703 4.906762 5.274221 5.524269 6.781105 3.122806 2.527310 3.876810 4.451875 4.664788 0.000000 6.326258 3.268750 2.883750 6.060665 2.808924 2.675309 2.907875 2.200601 4.058913 2.711320 4.087780 1.098336 4.263230 3.635363 4.740273 4.573699 5.765369 2.608351 3.109732 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2.577350 3.109032 4.685335 4.979975 4.764596 1.786519 0.000000 7.854254 3.988920 4.232270 7.946914 3.476215 3.898611 4.154047 2.169200 4.484112 4.239324 5.357074 1.104634 4.702153 5.351997 6.275489 6.313006 7.583140 2.507636 2.476254 4.594286 5.459942 5.758589 1.791927 1.775800 0.000000 4.724803 5.833207 6.699419 7.614638 2.854825 5.682611 3.317795 3.730727 2.208164 4.669985 3.027360 4.115370 1.103884 5.447704 4.157022 5.283005 6.572317 4.735428 3.650271 3.110577 2.576715 2.325337 3.493552 4.644941 5.004296 0.000000 6.360020 5.612509 6.700197 8.683210 2.819533 5.710018 3.869208 2.988320 2.199277 5.104267 4.199598 3.441739 1.104655 6.181466 5.474981 6.387538 7.778694 4.005368 2.443620 2.538863 3.115554 3.742398 2.897121 4.319539 4.029744 1.784889 0.000000 6.017061 6.369850 7.708629 9.093028 3.484126 6.568546 4.358583 4.184777 2.184450 5.780818 4.251802 4.976037 1.105011 6.753733 5.515709 6.691370 8.039925 5.053275 3.689038 2.503869 2.526216 3.431671 4.524032 5.729887 5.670200 1.789827 1.784919 0.000000 4.977135 3.780169 2.430546 2.541815 4.677119 2.594749 3.481431 5.141663 5.963800 2.167495 3.899462 4.974887 6.814445 1.095651 3.398638 2.155886 2.679332 5.065488 6.229392 6.648562 5.958951 4.988585 5.428073 4.041403 5.749747 6.485444 7.116174 7.790760 0.000000 2.685324 6.857495 6.130278 2.070248 6.353497 5.876415 5.007122 7.425558 7.035072 4.667629 4.158236 7.361722 7.476780 3.471672 2.770193 2.203562 1.113570 7.751490 8.314554 8.010693 6.608732 4.817853 7.306050 6.674357 8.376607 6.731620 8.120229 8.196683 3.777698 0.000000 0.5100921 0.3292107 0.2183391 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= 196 196 196 196 197 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44351 LenC2= 7924 LenP2D= 25960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.98D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1220.58641177915 -1219.99061342240 0.595798356750 -1218.57978101872 1.410832403678 -1220.84301370994 -2.263232691224 -1220.98645306160 -0.143439351657 -1220.97639635553 0.010056706070 -1220.98003298318 -0.003636627646 -1221.03368554880 -0.053652565628 -1221.03378992239 -0.000104373589 -1221.03388160305 -0.000091680658 -1221.03388932319 -0.000007720141 -1221.03389106022 -0.000001737023 -1221.03386200754 0.000029052680 -1221.03386096158 0.000001045957 -1221.03386245186 -0.000001490280 -1221.03386231806 0.000000133795 -1221.03386254579 -0.000000227729 -1221.03386256857 -0.000000022773 -1221.03386256901 -0.000000000440 -1221.03386256910 -0.000000000093 -1221.03386256911 -0.000000000012 -1221.03386257 21 1.217267458493e+03 -5.576781619682e+03 1.784729977062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40631154e+00 1.80594909e+00 -1.25151759e+00 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019613150 0.026699228 -0.030869063 0.070528335 -0.053054815 -0.044907821 -0.042665894 -0.018817615 0.088843658 -0.041385866 -0.036160088 0.050793768 0.020020389 -0.000842285 -0.004758549 -0.022373615 0.057886555 -0.032967561 0.001210538 0.000211599 -0.008949425 0.007054378 -0.012909396 -0.006442667 -0.002603082 -0.011375322 -0.007585361 -0.015902919 0.011809866 -0.004601001 0.016457604 -0.003919450 0.003120177 -0.002326323 0.001874742 0.010714810 0.000692463 0.008853930 0.001418919 0.006546456 -0.011555215 0.012563506 0.004363047 -0.014560462 0.015821160 -0.005972530 0.004574305 -0.002235633 0.035594333 0.024724044 -0.037082384 -0.000963358 0.010165804 0.000222843 -0.008295332 0.002292561 -0.001225731 -0.006164701 0.002086082 0.002238986 0.005482695 -0.000869698 0.006733133 -0.003166919 0.001772473 0.002401122 0.001286342 0.004852285 -0.002101591 -0.003156413 -0.001744557 0.000313200 0.003083217 -0.002288067 0.001845531 -0.004183139 0.000216988 -0.000099189 0.003324846 -0.001183370 0.003421640 0.002766266 0.001670662 -0.004316993 0.002641163 0.002987570 -0.005268549 -0.002278831 0.006601645 -0.007040935 0.088843658 0.020832817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1221.05915541193 -1221.05920742115 -0.000052009216 -1221.05919979835 0.000007622797 -1221.05920752941 -0.000007731054 -1221.05918310083 0.000024428573 -1221.05918280740 0.000000293433 -1221.05918315880 -0.000000351397 -1221.05918312782 0.000000030975 -1221.05918342649 -0.000000298669 -1221.05918343048 -0.000000003985 -1221.05918343063 -0.000000000149 -1221.05918343067 -0.000000000043 -1221.05918343066 0.000000000008 -1221.05918343 13 1.216242731518e+03 -5.532430680393e+03 1.763236656588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729768 -18.802767 -18.800075 -18.765954 -14.212231 -14.069448 -10.006992 -10.002629 -9.990662 -9.985861 -9.969149 -9.956173 -9.949258 -9.946791 -9.945847 -9.920746 -9.910199 -9.208697 -7.034440 -7.020816 -7.020326 -1.108793 -0.955760 -0.952767 -0.911264 -0.840221 -0.800520 -0.742489 -0.738089 -0.726709 -0.690902 -0.643138 -0.630859 -0.605331 -0.575990 -0.565795 -0.523776 -0.507913 -0.492023 -0.476576 -0.468991 -0.446664 -0.443251 -0.439995 -0.433378 -0.421398 -0.413319 -0.400227 -0.392148 -0.386337 -0.377095 -0.370871 -0.362669 -0.352040 -0.348544 -0.347083 -0.338833 -0.333055 -0.319650 -0.296614 -0.286419 -0.266140 -0.258978 -0.258159 -0.236796 -0.212371 -0.211280 -0.136963 -0.111148 -0.069828 -0.043382 -0.024950 0.042531 0.056299 0.060465 0.067921 0.075296 0.078493 0.095084 0.101170 0.108673 0.119217 0.121561 0.130646 0.135371 0.136450 0.146394 0.155187 0.163706 0.166248 0.178514 0.183905 0.186577 0.196214 0.210439 0.219307 0.223140 0.228190 0.233703 0.248635 0.252413 0.257675 0.263695 0.267285 0.280730 0.287769 0.302120 0.311126 0.319726 0.321712 0.331477 0.344765 0.353386 0.359440 0.368350 0.375908 0.381655 0.390073 0.393710 0.411374 0.421935 0.426104 0.437963 0.445396 0.455636 0.465596 0.472712 0.497510 0.520285 0.533868 0.542816 0.552025 0.560852 0.583494 0.593532 0.602698 0.618166 0.649701 0.656626 0.670268 0.679327 0.692328 0.702131 0.722597 0.742710 0.763283 0.775089 0.786697 0.805400 0.829001 0.846708 0.860425 0.866954 0.884954 0.916773 0.930677 0.935352 0.941026 0.971293 0.986149 1.003577 1.032509 1.041780 1.055247 1.072148 1.083364 1.086766 1.099328 1.121393 1.128297 1.153921 1.181627 1.194734 1.225907 1.280401 1.287934 1.342166 1.386428 1.408024 1.551762 1.603392 1.662567 1.718411 5.853520 5.891156 5.903743 8.819785 22.236099 22.490582 22.499781 22.511412 22.526277 22.579720 22.604347 22.619321 22.653719 22.694819 22.758040 31.339220 31.520249 41.462634 41.518942 41.540670 217.724484 137.016852 29.116790 29.116818 29.117561 22.047131 22.046754 15.956700 15.955149 15.955559 15.953724 15.958657 15.958358 15.952646 15.952771 15.952730 15.956972 15.956750 21.398260 20.479299 20.497589 20.497644 2.479603 2.655443 2.803335 1.832999 1.890470 2.229012 2.138627 1.631453 1.545099 1.608096 2.133675 1.569134 1.424951 1.503783 1.678105 2.063093 1.461468 1.441638 1.931271 1.663214 1.853629 1.692159 1.345498 1.589283 1.451760 1.205103 1.173723 1.490554 1.295026 2.005256 1.123603 1.635626 1.424178 1.475329 1.310020 1.399763 1.306231 1.658274 2.390272 1.577095 2.375532 2.336757 1.956971 2.450852 1.826707 2.242983 2.551719 1.859307 1.742297 2.694097 1.971903 2.415213 1.300991 1.299425 1.736571 1.364028 2.126137 1.402803 1.412453 1.351494 1.269381 1.423000 1.368368 1.420004 1.256719 1.384957 1.233485 1.567613 1.359338 2.332733 1.276683 1.727588 1.529535 1.901056 1.946128 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1.216242731518D+03 PT3634.100S 2018-04-13T06:57:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O N N C C C C C C C C C C C H H H H H H H H H H H H H 0.014218 -0.203625 -0.175279 -0.176939 -0.136985 0.004094 0.406874 -0.403294 -0.404404 0.226666 -0.284394 -0.677873 -0.671839 -0.535583 -0.440390 0.520870 -0.217407 0.294434 0.212536 0.239406 0.227556 0.253547 0.223984 0.254318 0.236307 0.246461 0.231475 0.231169 0.311394 0.192703 0.00000 -14.06945 -10.00699 -10.00263 -9.99066 -9.98586 -9.96915 -9.95617 -9.94926 -9.94679 -9.94585 -9.92075 -9.91020 -9.20870 -7.03444 -7.02082 -7.02033 -1.10879 -0.95576 -0.95277 -0.91126 -0.84022 -0.80052 -0.74249 -0.73809 -0.72671 -0.69090 -0.64314 -0.63086 -0.60533 -0.57599 -0.56580 -0.52378 -0.50791 -0.49202 -0.47658 -0.46899 -0.44666 -0.44325 -0.43999 -0.43338 -0.42140 -0.41332 -0.40023 -0.39215 -0.38634 -0.37709 -0.37087 -0.36267 -0.35204 -0.34854 -0.34708 -0.33883 -0.33305 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97486 1.00987 1.09017 0.93251 1.79910 1.79354 1.79468 0.22742 0.22825 0.22813 0.87855 0.80372 0.81848 0.87016 0.79666 0.81583 1.13276 0.85883 0.98849 0.93866 0.94902 1.15193 1.18679 0.25534 0.37339 0.39076 1.13277 0.85881 0.99097 0.93421 1.13706 1.23506 0.91166 0.36005 0.40387 0.23506 1.13257 0.85913 0.98010 0.86515 1.26942 1.04810 1.03598 0.39204 0.32084 0.30233 1.15917 0.83107 0.81562 0.73159 0.94589 1.13594 0.98653 0.03324 0.35565 0.14377 1.15965 0.83051 0.88847 0.66483 0.96184 0.98885 0.96007 0.18623 0.22127 0.14574 1.17440 0.81399 0.76742 0.32061 0.84909 0.86255 0.85310 -0.08902 0.00879 0.04303 1.17432 0.81424 0.73411 0.65030 0.85836 0.96942 0.80686 0.13345 0.19561 0.05376 1.17433 0.81424 0.73468 0.64746 0.91652 0.88006 0.83364 0.20381 0.08224 0.13976 1.17428 0.81392 0.75509 0.36415 0.91488 0.81070 0.87208 -0.08412 -0.00154 0.11051 1.17427 0.81401 0.74537 0.52802 0.90571 0.86465 0.88042 -0.04478 0.20548 0.19412 1.17422 0.81437 0.72422 0.69645 0.93213 0.91524 0.86836 0.22362 0.19351 0.13027 1.17424 0.81438 0.72548 0.68579 0.92651 0.85734 0.92768 0.22181 0.10883 0.21380 1.17438 0.81387 0.75527 0.62842 0.91858 0.85442 0.83412 0.17141 0.20359 0.18033 1.17451 0.81373 0.73931 0.79670 0.91902 0.79359 0.80828 0.15004 0.09442 0.09902 1.17429 0.81393 0.74948 0.42428 0.91619 0.86140 0.85625 -0.10281 -0.08550 -0.11465 1.17460 0.81394 0.79085 0.48361 0.91053 0.79279 0.79335 0.12163 0.16862 0.16002 0.50498 0.20127 0.51712 0.26853 0.51390 0.23788 0.51614 0.24140 0.51238 0.21945 0.50931 0.26979 0.51189 0.23312 0.50782 0.25875 0.51053 0.25474 0.51012 0.26427 0.50772 0.26254 0.49920 0.18163 0.50983 0.29642 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 Cl O O O N N C C C C C C C C C C C H H H H H H H H H H H H H -0.029767 -0.225979 -0.199541 -0.205663 -0.138473 -0.007450 0.396045 -0.390429 -0.426729 0.270043 -0.267277 -0.672397 -0.655868 -0.534383 -0.388613 0.507145 -0.209944 0.293757 0.214352 0.248216 0.242461 0.268161 0.220903 0.254984 0.233426 0.234730 0.225615 0.229748 0.319179 0.193749 0.00000 2.52035071e+00 1.95657706e+00 -1.19565125e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4061 4.9731 -3.0390 8.6606 -109.6063 -116.3196 -109.1268 4.3412 3.1508 4.2818 2.0779 -4.6354 2.5575 4.3412 3.1508 4.2818 147.4042 -44.0303 29.2716 1.0809 10.2443 -15.9639 28.0848 -6.9173 -4.8357 -8.2297 -3830.7301 -1533.3129 -1297.8628 -33.6786 -45.6850 89.4468 517.0340 -182.4895 502.6615 -837.4634 -782.3434 -485.7514 152.3892 -77.2479 25.7642 0 -1221.0591834 6.385E-9 2.543E-5 1.5448739,-3.4462769,1.9014031,3.2275645,2.3425224,3.1834328 C01[X(C11H13Cl1N2O3)] 2.5203507 1.9565771 -1.1956513 @ 0.000041274 -0.000034984 0.000039390 -0.000030727 0.000040577 0.000061452 0.000022541 -0.000014612 0.000007508 0.000011787 0.000051520 -0.000021034 -0.000025605 -0.000026484 -0.000027320 0.000019467 0.000005670 -0.000084069 0.000027787 0.000013731 0.000023971 -0.000020949 0.000005755 -0.000027134 -0.000013720 -0.000034682 0.000025612 0.000030059 -0.000038452 -0.000005053 -0.000027666 0.000021869 -0.000041072 -0.000003859 0.000017477 0.000029651 -0.000004770 0.000035350 -0.000005831 -0.000028765 -0.000011965 0.000026574 -0.000009807 0.000014509 -0.000003859 -0.000042056 0.000018792 0.000019585 0.000007361 -0.000001947 -0.000052621 -0.000023186 -0.000017709 -0.000010966 0.000034233 0.000014666 0.000008339 0.000030746 -0.000004644 -0.000013656 0.000005430 -0.000008319 0.000003897 -0.000022774 0.000007736 0.000011554 0.000001327 -0.000033554 -0.000002844 0.000030730 0.000010031 0.000002154 -0.000004651 -0.000000398 -0.000009311 0.000025722 -0.000002208 -0.000000481 -0.000009875 -0.000010262 -0.000019624 -0.000008064 -0.000000427 0.000010269 0.000000606 0.000014711 -0.000009652 -0.000012596 -0.000031746 0.000064570 243.58229999999986 AuxInfo=1/0/N:12,13,8,9,14,11,17,16,15,7,10,1,5,6,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:30ClO1O1O1NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s5;s5;s5;s6s7;s7;s8;s9;s10;s1s11;s14s15;s4s16;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000289669 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.58229999999986 0 1 AuxInfo=1/0/N:12,13,8,9,14,11,17,16,15,7,10,1,5,6,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:30ClO1O1O1NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s5;s5;s5;s6s7;s7;s8;s9;s10;s1s11;s14s15;s4s16;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16763.inp" -scrdir="/scratch/" chk=000289669-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289669 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000056 0.023793 0.007034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.563450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.8921339202 204 472 204 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.58229999999986 AuxInfo=1/0/N:12,13,8,9,14,11,17,16,15,7,10,1,5,6,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:30ClO1O1O1NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s5;s5;s5;s6s7;s7;s8;s9;s10;s1s11;s14s15;s4s16;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.731882 0.000000 6.788578 2.283330 0.000000 4.454609 6.210540 4.935758 0.000000 5.176937 2.998716 4.254358 6.549677 0.000000 6.060998 1.299712 1.294692 5.088250 3.087901 0.000000 4.123563 2.949420 3.679889 5.189253 1.384429 2.571662 0.000000 6.519086 2.818502 4.017256 7.308559 1.490331 3.066800 2.544178 0.000000 5.324377 4.227738 5.715543 7.581097 1.488427 4.505011 2.493443 2.509703 0.000000 4.614925 2.378471 2.378028 4.287480 2.521743 1.471199 1.450777 3.111709 3.851330 0.000000 2.752399 4.279017 4.812191 4.894159 2.439057 3.813874 1.440956 3.801077 2.878266 2.438561 0.000000 6.752018 3.535975 3.826004 7.077310 2.547123 3.291989 3.111460 1.543526 3.664772 3.323501 4.264502 0.000000 5.525613 5.506929 6.689554 8.216285 2.544814 5.596267 3.423154 3.244877 1.545229 4.805940 3.479622 3.932718 0.000000 4.107992 3.519848 2.769830 2.881627 3.783845 2.422015 2.494754 4.467245 4.983192 1.406026 2.804109 4.442322 5.802531 0.000000 1.827918 4.962290 4.988192 3.723030 3.716810 4.237340 2.472971 4.960638 4.268492 2.787939 1.391475 5.187220 4.777153 2.404378 0.000000 2.824124 4.716393 4.179939 2.419381 4.301602 3.745201 2.924631 5.285554 5.203724 2.468048 2.475376 5.302421 5.840990 1.411690 1.424175 0.000000 3.196428 5.951370 5.062416 1.262389 5.782279 4.906133 4.406223 6.723601 6.656783 3.810518 3.851214 6.614158 7.222955 2.501877 2.570863 1.482239 0.000000 7.079633 2.025182 3.563880 7.415985 2.136869 2.638431 2.961769 1.106116 3.188978 3.161597 4.348796 2.192112 4.194740 4.547637 5.416290 5.556117 6.957355 0.000000 7.142316 3.717398 5.083342 8.337294 2.082307 4.137105 3.383151 1.103834 2.434199 4.161520 4.460613 2.165988 2.913170 5.511233 5.732318 6.226298 7.683846 1.781145 0.000000 6.355059 4.281294 6.068297 8.442729 2.095820 4.847736 3.295170 2.606901 1.105966 4.494688 3.884367 3.984326 2.179126 5.742116 5.262354 6.112451 7.579076 3.052868 2.209034 0.000000 4.737622 4.533385 6.047278 7.340103 2.123897 4.791898 2.614586 3.413829 1.103007 3.980288 2.578318 4.572017 2.196045 4.936188 3.881317 4.948782 6.339266 3.933851 3.480128 1.764438 0.000000 2.815892 5.030004 5.800400 5.831257 2.677872 4.736587 2.199014 4.104645 2.522158 3.443637 1.090707 4.686787 2.844404 3.893111 2.136510 3.441543 4.705473 4.784169 4.518740 3.576688 2.066802 0.000000 6.483855 4.484345 4.676139 7.252072 2.811206 4.132731 3.349689 2.197363 3.649675 3.819191 4.199229 1.104621 3.482713 4.789421 5.115293 5.401905 6.680307 3.113492 2.521610 4.131056 4.572817 4.453292 0.000000 6.446427 3.251604 2.940544 6.174144 2.894311 2.645059 2.962959 2.220893 4.237932 2.719017 4.119198 1.102363 4.643075 3.652908 4.789136 4.632699 5.842376 2.577349 3.109032 4.685335 4.979975 4.764595 1.786519 0.000000 7.854254 3.988921 4.232270 7.946915 3.476215 3.898612 4.154047 2.169200 4.484112 4.239324 5.357074 1.104634 4.702153 5.351998 6.275489 6.313006 7.583141 2.507636 2.476253 4.594286 5.459942 5.758589 1.791927 1.775800 0.000000 4.724803 5.833206 6.699419 7.614638 2.854825 5.682611 3.317795 3.730726 2.208164 4.669985 3.027360 4.115370 1.103883 5.447704 4.157022 5.283004 6.572317 4.735427 3.650271 3.110577 2.576715 2.325337 3.493551 4.644940 5.004295 0.000000 6.360020 5.612509 6.700197 8.683210 2.819532 5.710018 3.869208 2.988320 2.199277 5.104267 4.199598 3.441739 1.104655 6.181466 5.474981 6.387538 7.778694 4.005367 2.443620 2.538863 3.115553 3.742398 2.897122 4.319539 4.029744 1.784889 0.000000 6.017061 6.369850 7.708629 9.093029 3.484126 6.568546 4.358583 4.184777 2.184450 5.780818 4.251803 4.976037 1.105011 6.753733 5.515709 6.691370 8.039925 5.053275 3.689038 2.503869 2.526216 3.431671 4.524032 5.729887 5.670200 1.789827 1.784918 0.000000 4.977135 3.780169 2.430546 2.541815 4.677119 2.594749 3.481431 5.141663 5.963801 2.167495 3.899461 4.974887 6.814444 1.095651 3.398638 2.155886 2.679331 5.065489 6.229393 6.648562 5.958951 4.988585 5.428074 4.041403 5.749748 6.485444 7.116174 7.790760 0.000000 2.685325 6.857495 6.130278 2.070247 6.353497 5.876415 5.007122 7.425558 7.035072 4.667630 4.158235 7.361722 7.476780 3.471672 2.770194 2.203562 1.113570 7.751490 8.314555 8.010693 6.608732 4.817854 7.306050 6.674357 8.376608 6.731620 8.120229 8.196683 3.777698 0.000000 C11H13ClN2O3 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 0 243.58229999999986 AuxInfo=1/0/N:12,13,8,9,14,11,17,16,15,7,10,1,5,6,4,2,3/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:30ClO1O1O1NNC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s5;s5;s5;s6s7;s7;s8;s9;s10;s1s11;s14s15;s4s16;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5100921 0.3292107 0.2183391 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= 8778 NPrTT= 44351 LenC2= 7924 LenP2D= 25960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.98D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1220.59574136303 -1219.91939144238 0.676349920655 -1218.46255317277 1.456838269608 -1220.79696854671 -2.334415373944 -1220.87746036904 -0.080491822326 -1220.92626900344 -0.048808634403 -1221.01985697237 -0.093587968929 -1221.05702717335 -0.037170200974 -1221.05803416402 -0.001006990673 -1221.05892694869 -0.000892784669 -1221.05899323950 -0.000066290814 -1221.05901012535 -0.000016885844 -1221.05901901112 -0.000008885770 -1221.05902424153 -0.000005230415 -1221.05902711290 -0.000002871371 -1221.05912094643 -0.000093833525 -1221.05912079892 0.000000147505 -1221.05912070475 0.000000094168 -1221.05912102903 -0.000000324281 -1221.05912125203 -0.000000222998 -1221.05912125584 -0.000000003812 -1221.05912125612 -0.000000000272 -1221.05912125617 -0.000000000054 -1221.05912125616 0.000000000013 -1221.05912125617 -0.000000000014 -1221.05912126 25 1.216243182754e+03 -5.532431648261e+03 1.763237210331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.87D-15 1.08D-09 XBig12= 8.98D+02 2.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 3.91D+02 4.42D+00. 90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 1.55D+00 1.51D-01. 90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 2.04D-03 5.78D-03. 69 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 3.26D-07 6.48D-05. 12 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 2.89D-11 5.44D-07. 2 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 4.26D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.198 7.710 191.197 -10.760 -5.965 90.642 535.898 51.674 427.772 -70.346 -38.736 171.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1937.900S 2018-04-13T07:05:26.000+02:00 -100.72976 -18.80277 -18.80007 -18.76595 -14.21223 -14.06943 -10.00697 -10.00262 -9.99065 -9.98585 -9.96915 -9.95617 -9.94925 -9.94678 -9.94583 -9.92075 -9.91020 -9.20869 -7.03443 -7.02081 -7.02032 -1.10879 -0.95576 -0.95277 -0.91126 -0.84021 -0.80051 -0.74248 -0.73809 -0.72671 -0.69090 -0.64314 -0.63085 -0.60533 -0.57598 -0.56579 -0.52377 -0.50791 -0.49202 -0.47657 -0.46899 -0.44666 -0.44325 -0.43999 -0.43338 -0.42139 -0.41332 -0.40023 -0.39214 -0.38633 -0.37709 -0.37087 -0.36267 -0.35204 -0.34854 -0.34708 -0.33883 -0.33305 -0.31965 -0.29661 -0.28642 -0.26614 -0.25897 -0.25816 -0.23679 -0.21237 -0.21127 -0.13696 -0.11115 -0.06982 -0.04337 -0.02495 0.04255 0.05631 0.06048 0.06793 0.07531 0.07850 0.09508 0.10118 0.10869 0.11924 0.12157 0.13065 0.13537 0.13647 0.14640 0.15518 0.16371 0.16625 0.17851 0.18390 0.18659 0.19622 0.21046 0.21931 0.22315 0.22826 0.23369 0.24864 0.25243 0.25770 0.26370 0.26728 0.28072 0.28778 0.30209 0.31118 0.31972 0.32168 0.33149 0.34478 0.35339 0.35942 0.36834 0.37596 0.38172 0.39013 0.39372 0.41138 0.42194 0.42613 0.43797 0.44539 0.45566 0.46560 0.47274 0.49752 0.52028 0.53386 0.54282 0.55203 0.56089 0.58353 0.59353 0.60270 0.61818 0.64970 0.65663 0.67028 0.67934 0.69233 0.70213 0.72260 0.74272 0.76327 0.77509 0.78671 0.80540 0.82900 0.84672 0.86043 0.86695 0.88496 0.91674 0.93068 0.93536 0.94105 0.97130 0.98618 1.00358 1.03251 1.04175 1.05524 1.07216 1.08338 1.08677 1.09933 1.12140 1.12829 1.15392 1.18163 1.19472 1.22591 1.28043 1.28791 1.34217 1.38643 1.40803 1.55182 1.60340 1.66257 1.71840 5.85355 5.89116 5.90374 8.81980 22.23611 22.49058 22.49979 22.51141 22.52629 22.57972 22.60435 22.61932 22.65373 22.69483 22.75805 31.33923 31.52026 41.46264 41.51895 41.54067 217.72449 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 Cl O O O N N C C C C C C C C C C C H H H H H H H H H H H H H -0.029755 -0.226013 -0.199548 -0.205681 -0.138496 -0.007363 0.396098 -0.390477 -0.426627 0.269932 -0.267374 -0.672400 -0.655908 -0.534427 -0.388756 0.507472 -0.209948 0.293749 0.214367 0.248203 0.242417 0.268130 0.220908 0.254984 0.233425 0.234718 0.225624 0.229761 0.319235 0.193747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N N C C C C C C C C C C C -0.029755 -0.226013 -0.199548 -0.205681 -0.138496 -0.007363 0.396098 0.117639 0.063993 0.269932 0.000756 0.036918 0.034195 -0.215192 -0.388756 0.507472 -0.016201 0.00000 1.94505475e+00 2.78591252e+00 2.58039085e-01 2.43197922e+02 7.70986024e+00 1.91196754e+02 -1.07596083e+01 -5.96481219e+00 9.06420284e+01 -5.2226 0.0004 0.0008 0.0010 2.3939 4.2883 42.2455 52.2647 76.4349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2195 52.2085 76.3793 86.9880 98.8916 118.6402 140.6747 156.0961 178.0825 189.1611 204.8957 205.9099 213.1865 220.7202 287.0983 308.3788 324.9685 345.0367 376.8253 432.5185 445.1070 459.6292 488.2101 512.8584 568.8453 612.5021 625.0829 662.5835 685.1712 726.7313 738.0403 752.0772 793.8110 799.5951 840.6339 893.6627 924.5078 944.8361 967.2335 996.8618 1026.2271 1069.2139 1071.8294 1080.9479 1096.2643 1151.0448 1163.8585 1189.3988 1213.3458 1257.2899 1266.4434 1291.3833 1324.9837 1340.4363 1344.4959 1356.8782 1380.9550 1391.8733 1397.4952 1400.9648 1438.5715 1466.8056 1470.8034 1481.3044 1482.2120 1485.3875 1499.3906 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