Gaussian 09 GINC-KIMIK2072 CBGUSER 000238347 EM64L-G09RevD.01 11-Jan-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 214.1552999999999 0 1 AuxInfo=1/0/N:15,13,14,9,10,11,12,16,17,4,5,8,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:28O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s7;s5;s5;s8;s8;s9;s10;s13s14;s3s11;s3s12;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25711.inp" -scrdir="/scratch/" chk=000238347.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 000238347 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 6 7 16 17 6 7 18 19 6 9 10 8 11 12 13 20 14 21 16 22 17 23 15 24 15 25 26 27 28 1.2127 1.2104 1.3581 1.3571 1.523 1.5154 1.1125 1.112 1.4867 1.4026 1.4058 1.4985 1.4017 1.3985 1.3971 1.0964 1.396 1.0931 1.4046 1.0907 1.4061 1.0964 1.399 1.0895 1.3994 1.0891 1.0902 1.0969 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 6 7 7 18 6 6 9 1 1 4 2 2 4 7 7 11 5 5 13 5 5 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 3 3 11 3 3 12 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 7 18 19 18 19 19 9 10 10 4 5 5 4 8 8 11 12 12 13 20 20 14 21 21 16 22 22 17 23 23 15 24 24 15 25 25 14 26 26 11 27 27 12 28 28 118.1188 112.0246 108.784 110.5362 110.8226 109.3067 105.1482 122.1446 117.9661 119.8771 119.5614 122.6795 117.7368 120.8143 122.0899 117.076 118.5614 121.9328 119.4988 119.8304 120.5313 119.6301 120.0578 119.4541 120.4874 118.4873 120.5444 120.9646 118.3376 121.4398 120.2195 120.176 119.7735 120.0502 119.9162 119.9876 120.0951 120.1341 119.94 119.9254 122.6832 116.0855 121.2309 122.8691 116.1152 121.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 7 7 18 18 19 19 6 6 18 18 19 19 9 9 10 10 6 6 10 10 6 6 9 9 2 2 4 4 7 7 12 12 7 7 11 11 5 5 20 20 5 5 21 21 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 11 27 12 28 1 5 1 5 1 5 2 8 2 8 2 8 1 4 1 4 13 20 13 20 14 21 14 21 11 12 11 12 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 3 27 3 27 3 28 3 28 14 26 14 26 13 26 13 26 -0.0828 179.6658 0.5704 -179.4938 -90.4398 91.2302 32.4222 -145.9078 147.393 -30.9369 -89.6065 91.978 148.6937 -29.7218 33.2597 -145.1558 152.2333 -29.4926 -26.4968 151.7773 -179.3545 -0.4003 -0.648 178.3062 179.8421 0.1655 1.0821 -178.5945 -33.0183 146.0152 145.3755 -35.591 179.7786 0.4693 0.721 -178.5883 -179.2968 0.0576 -0.2721 179.0823 -0.1385 179.6774 -179.1022 0.7137 -0.726 179.649 178.9473 -0.6777 -0.5584 179.7057 178.7478 -0.9881 -0.3941 179.6731 -179.7566 0.3106 0.4968 -179.7534 -179.3186 0.4312 -0.0625 -179.8123 179.5621 -0.1877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6894 LenP2D= 23075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.23D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00715 0.01098 0.01171 0.01732 0.01765 0.02027 0.02030 0.02052 0.02062 0.02070 0.02078 0.02089 0.02098 0.02109 0.02110 0.02114 0.02121 0.02136 0.02193 0.02574 0.03328 0.03669 0.05801 0.06137 0.10128 0.12437 0.15668 0.15918 0.15993 0.16000 0.16000 0.16000 0.16002 0.16008 0.16017 0.19423 0.22000 0.22021 0.22032 0.22689 0.23325 0.23640 0.24167 0.25001 0.25044 0.25517 0.29090 0.30335 0.31413 0.31833 0.32419 0.32656 0.33971 0.33980 0.34034 0.34090 0.34455 0.34736 0.34801 0.34875 0.34934 0.35280 0.38719 0.41125 0.41551 0.42264 0.44030 0.44767 0.45322 0.45610 0.45862 0.46137 0.47706 0.51179 0.52719 0.75482 0.99405 RFO step: Lambda=-3.07874004D-08. 1 2 0.00028485 0.00000007 0.00000015 0.00000015 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 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 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 2.39400 2.39021 2.58868 2.58199 2.92774 2.91001 2.08245 2.08162 2.82352 2.68871 2.69100 2.84050 2.68467 2.68289 2.66684 2.06907 2.65879 2.06919 2.66341 2.06755 2.67196 2.06849 2.67294 2.06943 2.67813 2.06972 2.07077 2.06998 2.07003 2.04269 1.98566 1.86004 1.92272 1.92019 1.86853 1.90619 2.13914 2.05877 2.08525 2.07849 2.12339 2.08126 2.09681 2.10989 2.07643 2.07251 2.14721 2.06343 2.09305 2.10346 2.08624 2.10067 2.06455 2.11796 2.07684 2.08624 2.12011 2.06910 2.12263 2.09098 2.09890 2.08976 2.09453 2.09311 2.09541 2.09466 2.09534 2.09359 2.09425 2.15400 2.01859 2.11060 2.16019 2.01923 2.10376 -0.00327 3.13886 0.01346 -3.12904 -1.74442 1.40788 0.37479 -2.75610 2.44067 -0.69021 -1.76592 1.38686 2.43189 -0.69851 0.36246 -2.76795 3.03687 -0.11572 -0.09521 3.03539 -3.13520 -0.02528 -0.00326 3.10666 -3.14088 0.00029 0.00992 -3.13209 -0.12433 3.00822 3.00599 -0.14465 -3.13786 0.00126 0.01233 -3.13173 -3.13566 -0.02705 -0.00306 3.10555 -0.00635 3.13279 -3.11658 0.02256 -0.00693 3.13564 3.13510 -0.00552 -0.00954 3.13149 3.13458 -0.00758 -0.01036 3.13218 -3.11959 0.02296 0.00941 -3.13487 -3.12972 0.00919 -0.00275 3.14153 3.13787 -0.00103 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00015 -0.00007 -0.00014 -0.00005 -0.00016 -0.00008 -0.00013 -0.00041 -0.00012 -0.00040 -0.00010 -0.00037 0.00031 0.00022 0.00026 0.00017 -0.00005 -0.00003 0.00001 0.00003 0.00004 0.00003 -0.00002 -0.00003 0.00006 0.00012 0.00034 0.00040 0.00004 0.00003 -0.00002 -0.00003 -0.00008 -0.00006 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00035 0.00006 -0.00018 -0.00027 0.00005 -0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00006 0.00006 0.00005 0.00003 -0.00008 0.00005 -0.00003 -0.00001 0.00000 0.00006 -0.00007 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00011 -0.00012 0.00009 0.00007 0.00031 0.00006 0.00022 -0.00002 0.00014 -0.00010 0.00039 0.00012 0.00028 0.00000 0.00042 0.00014 -0.00031 -0.00006 -0.00028 -0.00002 0.00003 -0.00009 0.00000 -0.00013 0.00011 -0.00002 0.00014 0.00001 -0.00049 -0.00045 -0.00021 -0.00017 0.00015 0.00007 0.00012 0.00003 0.00003 -0.00001 0.00006 0.00003 -0.00013 -0.00005 0.00000 0.00007 -0.00016 -0.00007 -0.00002 0.00007 -0.00022 0.00002 -0.00013 0.00011 -0.00017 -0.00015 -0.00014 -0.00012 0.00011 0.00003 0.00004 -0.00004 0.00003 0.00011 -0.00006 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00033 0.00004 -0.00015 -0.00025 0.00005 -0.00004 0.00006 -0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00005 0.00005 -0.00009 0.00005 -0.00003 -0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00009 -0.00014 0.00007 0.00005 0.00016 0.00000 0.00008 -0.00008 -0.00002 -0.00018 0.00026 -0.00029 0.00016 -0.00039 0.00032 -0.00023 0.00000 0.00017 -0.00002 0.00014 -0.00002 -0.00012 0.00000 -0.00010 0.00015 0.00001 0.00013 -0.00002 -0.00043 -0.00033 0.00013 0.00023 0.00020 0.00010 0.00010 0.00000 -0.00006 -0.00006 0.00004 0.00003 -0.00012 -0.00003 -0.00002 0.00007 -0.00014 -0.00004 0.00001 0.00011 -0.00018 0.00007 -0.00008 0.00017 -0.00013 -0.00012 -0.00013 -0.00011 0.00011 0.00003 0.00002 -0.00006 0.00002 0.00010 -0.00008 0.00000 2.39400 2.39019 2.58869 2.58199 2.92770 2.90998 2.08248 2.08165 2.82355 2.68874 2.69101 2.84049 2.68467 2.68289 2.66685 2.06905 2.65879 2.06918 2.66340 2.06754 2.67197 2.06852 2.67293 2.06943 2.67813 2.06971 2.07077 2.06998 2.07003 2.04269 1.98599 1.86008 1.92257 1.91994 1.86857 1.90615 2.13919 2.05874 2.08521 2.07849 2.12334 2.08131 2.09686 2.10994 2.07634 2.07256 2.14717 2.06342 2.09306 2.10352 2.08618 2.10069 2.06452 2.11798 2.07686 2.08622 2.12010 2.06911 2.12267 2.09094 2.09889 2.08977 2.09452 2.09311 2.09542 2.09466 2.09534 2.09357 2.09426 2.15398 2.01859 2.11061 2.16019 2.01922 2.10377 -0.00318 3.13872 0.01352 -3.12899 -1.74427 1.40788 0.37487 -2.75618 2.44065 -0.69039 -1.76566 1.38657 2.43205 -0.69891 0.36278 -2.76818 3.03687 -0.11556 -0.09523 3.03553 -3.13522 -0.02540 -0.00326 3.10656 -3.14074 0.00030 0.01005 -3.13210 -0.12476 3.00789 3.00612 -0.14442 -3.13767 0.00135 0.01244 -3.13173 -3.13571 -0.02711 -0.00302 3.10558 -0.00647 3.13275 -3.11660 0.02262 -0.00706 3.13560 3.13510 -0.00541 -0.00971 3.13156 3.13451 -0.00741 -0.01049 3.13206 -3.11971 0.02284 0.00952 -3.13484 -3.12970 0.00913 -0.00273 -3.14155 3.13779 -0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.000997 0.000285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.645763e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 6 7 16 17 6 7 18 19 6 9 10 8 11 12 13 20 14 21 16 22 17 23 15 24 15 25 26 27 28 1.2669 1.2648 1.3699 1.3663 1.5493 1.5399 1.102 1.1015 1.4941 1.4228 1.424 1.5031 1.4207 1.4197 1.4112 1.0949 1.407 1.095 1.4094 1.0941 1.4139 1.0946 1.4145 1.0951 1.4172 1.0953 1.0958 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 16 6 6 6 7 7 18 6 6 9 1 1 4 2 2 4 7 7 11 5 5 13 5 5 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 3 3 11 3 3 12 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 7 18 19 18 19 19 9 10 10 4 5 5 4 8 8 11 12 12 13 20 20 14 21 21 16 22 22 17 23 23 15 24 24 15 25 25 14 26 26 11 27 27 12 28 28 117.0374 113.7699 106.5722 110.1639 110.0187 107.0586 109.2169 122.5635 117.9586 119.4757 119.0884 121.6614 119.2472 120.1386 120.8877 118.9706 118.7462 123.0258 118.2261 119.9228 120.5197 119.5329 120.3595 118.2902 121.3504 118.9939 119.5325 121.4734 118.5509 121.6178 119.8044 120.2579 119.7341 120.0078 119.9264 120.0582 120.0154 120.054 119.954 119.9918 123.4149 115.6569 120.9282 123.77 115.6936 120.5364 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 16 16 7 7 18 18 19 19 6 6 18 18 19 19 9 9 10 10 6 6 10 10 6 6 9 9 2 2 4 4 7 7 12 12 7 7 11 11 5 5 20 20 5 5 21 21 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 16 16 17 17 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 11 27 12 28 1 5 1 5 1 5 2 8 2 8 2 8 1 4 1 4 13 20 13 20 14 21 14 21 11 12 11 12 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 3 27 3 27 3 28 3 28 14 26 14 26 13 26 13 -0.1873 179.8436 0.771 -179.281 -99.948 80.6655 21.4736 -157.9128 139.8401 -39.5464 -101.1797 79.4612 139.3372 -40.0219 20.7674 -158.5917 173.9996 -6.6304 -5.4553 173.9148 -179.6336 -1.4485 -0.1868 177.9983 -179.9594 0.0167 0.5684 -179.4555 -7.1238 172.358 172.2303 -8.2878 -179.7863 0.072 0.7067 -179.435 -179.6599 -1.5497 -0.1755 177.9347 -0.3639 179.4955 -178.567 1.2924 -0.3969 179.659 179.6278 -0.3163 -0.5463 179.4212 179.5982 -0.4342 -0.5937 179.4606 -178.7391 1.3153 0.5392 -179.6147 -179.3199 0.5263 -0.1573 -180.0034 179.7868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:15,13,14,9,10,11,12,16,17,4,5,8,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:28O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s7;s5;s5;s8;s8;s9;s10;s13s14;s3s11;s3s12;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.104657 0.000000 5.562917 5.037131 0.000000 2.369128 2.375044 5.195929 0.000000 2.372331 3.629497 7.096318 2.576298 0.000000 1.212750 3.221718 5.816284 1.523000 1.486677 0.000000 3.216070 1.210399 4.305922 1.515430 3.395682 2.519341 0.000000 3.621987 2.374350 2.807941 2.570822 4.550666 3.401294 1.498459 0.000000 3.596805 3.179574 7.501373 3.015737 1.402628 2.529135 3.430651 4.795515 0.000000 2.856414 5.022388 8.137805 3.802327 1.405779 2.479228 4.738582 5.769037 2.430645 0.000000 5.021769 2.890587 2.424317 3.773727 5.794584 4.750459 2.493728 1.401733 5.823255 7.070299 0.000000 3.152853 3.574858 2.426975 3.032731 4.762938 3.423135 2.533347 1.398465 5.360885 5.750870 2.418896 0.000000 4.764668 4.365048 8.829627 4.390414 2.422547 3.801096 4.781474 6.146772 1.397082 2.797903 7.112099 6.715344 0.000000 4.237031 5.844059 9.377386 4.962170 2.427095 3.769492 5.791106 6.933107 2.803793 1.395967 8.164066 7.031975 2.425085 0.000000 5.021748 5.573040 9.685069 5.198393 2.798031 4.283979 5.808001 7.093077 2.423630 2.419794 8.181776 7.446823 1.399008 1.399350 0.000000 5.810501 4.268487 1.358077 4.923653 6.936825 5.779927 3.778761 2.411604 7.097504 8.128373 1.404578 2.760376 8.396487 9.284299 9.402550 0.000000 4.364267 4.739878 1.357107 4.404548 6.133608 4.791658 3.803588 2.408245 6.736304 7.054607 2.756185 1.406118 8.074135 8.343262 8.793080 2.328815 0.000000 2.548432 3.227162 4.914586 1.112491 3.428885 2.155995 2.175491 2.678638 4.060765 4.464030 3.846504 2.842417 5.409521 5.716542 6.110456 4.801128 4.075929 0.000000 3.217954 2.573557 6.111002 1.112039 2.692832 2.178167 2.155808 3.429298 2.802216 3.912176 4.435567 4.084580 4.049834 4.880513 4.935274 5.683830 5.426913 1.766589 0.000000 3.911451 2.233221 6.941362 2.715225 2.175290 2.768523 2.750453 4.182897 1.096388 3.428398 5.039752 4.995043 2.160669 3.900033 3.414370 6.376056 6.340860 3.813908 2.444859 0.000000 2.580464 5.636845 8.101719 4.095212 2.163859 2.665057 5.141607 5.967921 3.417562 1.093093 7.335765 5.697188 3.890852 2.166085 3.414279 8.267385 6.912109 4.525441 4.371330 4.327433 0.000000 5.663837 2.661299 3.406448 4.077251 6.036941 5.181342 2.698881 2.169876 5.815731 7.388694 1.090677 3.412317 7.020147 8.368348 8.207678 2.176880 3.846480 4.303240 4.503387 4.893944 7.792942 0.000000 2.192991 3.891591 3.408352 2.774186 4.135634 2.744990 2.783308 2.181130 4.975872 4.946907 3.424084 1.096403 6.300659 6.279979 6.859035 3.856120 2.175122 2.561507 3.879508 4.830858 4.757474 4.336012 0.000000 5.709518 4.570402 9.313589 5.041137 3.409402 4.682350 5.221502 6.615642 2.156550 3.887412 7.418980 7.348517 1.089547 3.412315 2.161234 8.743224 8.683896 6.096820 4.594146 2.480214 4.980310 7.172792 7.060594 0.000000 4.914214 6.908898 10.221529 5.908272 3.414489 4.635963 6.799840 7.877296 3.892890 2.157463 9.144037 7.857470 3.412161 1.089101 2.161651 10.215502 9.125186 6.574676 5.854662 4.989102 2.494919 9.398681 7.027672 4.311910 0.000000 6.090626 6.500725 10.722557 6.260820 3.888223 5.374116 6.827687 8.129216 3.410436 3.407315 9.174812 8.512781 2.160596 2.160748 1.090196 10.408919 9.850560 7.178770 5.936924 4.311433 4.315219 9.145773 7.934682 2.488726 2.489336 0.000000 6.895706 4.992657 2.087453 5.889213 7.921796 6.815775 4.675380 3.418762 7.975383 9.148569 2.184835 3.856550 9.236992 10.266758 10.305996 1.096853 3.303278 5.779279 6.562682 7.179195 9.329600 2.534497 4.951770 9.495806 11.219822 11.286495 0.000000 4.604382 5.703089 2.087356 5.100519 6.629372 5.267368 4.711202 3.414668 7.392451 7.382022 3.852905 2.184395 8.706240 8.699898 9.291814 3.304154 1.097378 4.677806 6.161334 7.122478 7.084985 4.942835 2.523416 9.396802 9.386601 10.349247 4.169879 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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 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 -18.78368 -18.77683 -14.00846 -10.01584 -10.01012 -9.94668 -9.94561 -9.94193 -9.92887 -9.92836 -9.92531 -9.92451 -9.92284 -9.92129 -9.91953 -9.91889 -9.91853 -1.01138 -1.00316 -0.88056 -0.80290 -0.76613 -0.73062 -0.70846 -0.69917 -0.69378 -0.61336 -0.59046 -0.58299 -0.56370 -0.53092 -0.51049 -0.48732 -0.46967 -0.45486 -0.44203 -0.43247 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13244 0.85922 0.97205 0.84799 1.25498 1.14092 1.01132 0.39384 0.27051 0.29743 1.13245 0.85920 0.97435 0.84586 1.26636 0.99723 1.14051 0.39318 0.32095 0.23416 1.15977 0.83034 0.89431 0.72888 1.14761 0.90563 0.86802 0.24785 0.11366 0.08961 1.17419 0.81408 0.72505 0.71476 0.91151 0.90253 0.90787 0.19991 0.16763 0.16481 1.17432 0.81386 0.75557 0.42965 0.89331 0.85337 0.88195 -0.07637 0.04364 -0.08631 1.17456 0.81371 0.79439 0.34368 0.90334 0.85189 0.74023 0.05294 0.04658 0.15450 1.17456 0.81370 0.79482 0.34289 0.90409 0.71311 0.87722 0.05824 0.16332 0.03060 1.17436 0.81389 0.76032 0.40709 0.90251 0.85851 0.85657 -0.09748 -0.01578 0.00711 1.17436 0.81394 0.75402 0.57564 0.93667 0.81768 0.87127 0.09971 0.20081 0.11536 1.17438 0.81399 0.75566 0.54331 0.91546 0.81309 0.88882 0.06541 0.18879 0.21764 1.17436 0.81398 0.75513 0.54557 0.91777 0.86598 0.84104 -0.01029 0.22140 0.18768 1.17435 0.81393 0.75366 0.57930 0.94391 0.85020 0.83766 0.08260 0.10539 0.17132 1.17438 0.81408 0.75502 0.52201 0.91013 0.82570 0.88765 -0.00153 0.18047 0.19094 1.17438 0.81412 0.75563 0.51874 0.92568 0.82864 0.86928 0.08161 0.18663 0.07418 1.17442 0.81411 0.75972 0.52053 0.93525 0.81026 0.86483 0.14298 0.12484 0.07604 1.17442 0.81417 0.76833 0.49564 0.94631 0.81713 0.82411 0.17616 0.15034 0.17097 1.17441 0.81412 0.76689 0.51180 0.88909 0.86546 0.83252 0.14547 0.18565 0.17665 0.50222 0.22475 0.50233 0.22449 0.50897 0.19639 0.51311 0.21778 0.51185 0.22359 0.50481 0.19720 0.51781 0.24319 0.51812 0.24295 0.51791 0.24380 0.51533 0.23787 0.51486 0.23792 -3.2889 -1.8138 0.4225 3.7795 -95.7593 -97.0026 -98.0769 -6.0040 -0.1439 0.7214 1.1870 -0.0563 -1.1306 -6.0040 -0.1439 0.7214 -164.4055 55.9506 1.5210 8.9358 5.0110 -28.7031 2.4181 16.6194 4.9880 1.3188 -5935.2585 -556.0248 -635.0692 -174.7287 -5.3334 86.3883 -159.6164 41.4301 -159.4240 -1042.4718 -985.3629 -190.0422 69.7494 7.0018 31.0899 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 0 214.1552999999999 AuxInfo=1/0/N:15,13,14,9,10,11,12,16,17,4,5,8,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:28O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s7;s5;s5;s8;s8;s9;s10;s13s14;s3s11;s3s12;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.421122 0.000000 5.593145 5.098454 0.000000 2.431790 2.434556 5.305278 0.000000 2.413396 3.759841 6.859708 2.625785 0.000000 1.266850 3.412502 5.771819 1.549291 1.494141 0.000000 3.392898 1.264846 4.356544 1.539910 3.391093 2.587443 0.000000 3.715297 2.410655 2.854167 2.621642 4.397613 3.379908 1.503130 0.000000 3.705079 3.327397 7.386425 3.024338 1.422802 2.558369 3.459646 4.724893 0.000000 2.834598 5.110770 7.678688 3.912772 1.424017 2.501068 4.696600 5.504216 2.458880 0.000000 5.073434 2.843880 2.447338 3.910225 5.531719 4.698075 2.516287 1.420668 5.645456 6.628110 0.000000 3.260964 3.703923 2.452312 3.032371 4.696977 3.435364 2.569275 1.419723 5.392157 5.577144 2.437571 0.000000 4.865044 4.461959 8.585306 4.434546 2.453396 3.840918 4.781758 6.007466 1.411230 2.827517 6.804907 6.700818 0.000000 4.240723 5.910925 8.839215 5.079541 2.456153 3.802755 5.739170 6.637639 2.835364 1.406973 7.640065 6.850788 2.452962 0.000000 5.081639 5.642897 9.249777 5.290937 2.833742 4.327014 5.775713 6.854552 2.450295 2.444907 7.719505 7.339693 1.414461 1.417204 0.000000 5.829628 4.250954 1.369868 5.056826 6.636189 5.708667 3.807396 2.438412 6.903227 7.600387 1.409415 2.775397 8.048997 8.655220 8.858204 0.000000 4.415806 4.844157 1.366332 4.444180 5.986251 4.768898 3.841470 2.435912 6.704945 6.740352 2.767426 1.413939 7.962624 7.993424 8.540002 2.333461 0.000000 2.512530 3.240473 5.119760 1.101985 3.477604 2.142101 2.178880 2.777244 4.060107 4.608472 4.119471 2.791207 5.460504 5.876480 6.232542 5.080543 4.129371 0.000000 3.243614 2.528231 6.255895 1.101548 2.785701 2.188670 2.140080 3.482923 2.774099 4.137826 4.618418 4.075201 4.107372 5.123884 5.112209 5.870619 5.474776 1.796349 0.000000 4.056795 2.471504 7.045684 2.661453 2.192126 2.801051 2.856661 4.264570 1.094903 3.455940 5.081850 5.144483 2.171100 3.929966 3.438382 6.425220 6.472441 3.731702 2.218893 0.000000 2.475946 5.705363 7.557570 4.206590 2.169045 2.667273 5.076198 5.658776 3.440653 1.094969 6.850370 5.452641 3.922188 2.186682 3.447050 7.675422 6.510761 4.685310 4.615897 4.348519 0.000000 5.708689 2.517038 3.434022 4.232816 5.738921 5.118465 2.707711 2.178919 5.577490 6.910176 1.094101 3.431743 6.631005 7.785308 7.664616 2.189456 3.861361 4.619090 4.726460 4.886393 7.288945 0.000000 2.393033 4.080497 3.425490 2.699732 4.231193 2.836715 2.832025 2.200715 5.138791 5.000482 3.445640 1.094596 6.463177 6.353717 6.985100 3.868644 2.176212 2.278917 3.775414 5.035121 4.745745 4.359901 0.000000 5.833576 4.668612 9.146935 5.066768 3.444919 4.727904 5.241645 6.527931 2.173429 3.922575 7.175529 7.384241 1.095094 3.445194 2.179280 8.470630 8.638846 6.121373 4.594300 2.494166 5.017220 6.838537 7.250046 0.000000 4.894907 6.962392 9.570294 6.046440 3.448940 4.673613 6.735162 7.535783 3.930610 2.173211 8.540598 7.627255 3.444978 1.095251 2.181962 9.475579 8.692699 6.770215 6.143308 5.025183 2.525279 8.737015 7.078612 4.349531 0.000000 6.153581 6.557095 10.236143 6.360386 3.929544 5.422742 6.791151 7.873464 3.441705 3.437223 8.667326 8.395859 2.179292 2.182168 1.095806 9.803566 9.570953 7.313608 6.126557 4.340034 4.355450 8.546730 8.065442 2.509293 2.512852 0.000000 6.894540 4.934286 2.091844 6.041035 7.566429 6.725342 4.698269 3.441389 7.722609 8.532652 2.184785 3.870141 8.796449 9.516569 9.638355 1.095386 3.307077 6.108375 6.786532 7.197182 8.652082 2.543655 4.962724 9.131243 10.337140 10.536375 0.000000 4.646283 5.829335 2.089162 5.105980 6.520391 5.251734 4.746401 3.437422 7.399310 7.117697 3.862229 2.184729 8.649734 8.411328 9.104255 3.308005 1.095411 4.652734 6.165657 7.269324 6.724826 4.955902 2.514662 9.404294 9.016146 10.140411 4.174039 0.000000 1.0586339 0.2405355 0.2189633 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= 185 185 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6929 LenP2D= 23133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.00D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.039786690617 -744.122207763057 -0.082421072440 -744.213004841330 -0.090797078273 -743.741171447559 0.471833393771 -744.253532996718 -0.512361549159 -744.294395083985 -0.040862087267 -744.294484331722 -0.000089247737 -744.294500655650 -0.000016323928 -744.294505650806 -0.000004995156 -744.294492592623 0.000013058183 -744.294492604570 -0.000000011947 -744.294492785741 -0.000000181172 -744.294492875107 -0.000000089366 -744.294492885584 -0.000000010477 -744.294492886128 -0.000000000545 -744.294492886219 -0.000000000090 -744.294492886229 -0.000000000010 -744.294492886 17 7.415377425124e+02 -3.872554504113e+03 1.317628052312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29393429e+00 -7.13608355e-01 1.66205487e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022309248 0.062063486 0.042000083 -0.021404925 -0.027010811 -0.070956283 0.012313565 0.004704993 0.001614228 -0.000713042 -0.022154397 0.017375239 0.005305447 0.002707842 0.004294928 -0.025024675 -0.048618908 -0.030607977 0.025818915 0.019077220 0.056622092 -0.009181946 -0.005508875 -0.003837085 0.007239221 -0.011948934 -0.007319104 -0.000214897 0.008608297 0.008144959 0.006481935 -0.003844820 -0.008978705 -0.001713573 0.010137245 0.013256331 -0.001341592 -0.004747696 -0.008632630 -0.005453867 0.006361453 0.005954011 -0.010927755 -0.000215934 -0.005187809 0.003273254 -0.002972805 -0.003702599 0.000286610 0.004313012 0.002655472 -0.001552093 0.006387731 -0.005228570 0.001715375 0.005897560 -0.005354778 -0.000616966 0.000021100 0.001041370 0.001410149 0.000344360 0.001152833 -0.000893173 -0.001858209 -0.001435936 0.001231374 -0.001222319 0.000105244 -0.000729861 -0.001824310 -0.003297236 -0.003103564 0.002089833 0.002013835 -0.003618174 -0.000052592 -0.001371551 -0.000566039 0.000069979 0.000672169 -0.000328949 -0.000803500 -0.000992530 0.070956283 0.016573063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.310592196624 -744.310670466680 -0.000078270057 -744.310667879232 0.000002587448 -744.310671140082 -0.000003260850 -744.310671164081 -0.000000023999 -744.310671195004 -0.000000030922 -744.310671196468 -0.000000001464 -744.310671196569 -0.000000000101 -744.310671196625 -0.000000000056 -744.310671196628 -0.000000000003 -744.310671197 10 7.406742613638e+02 -3.855045883259e+03 1.309444202513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.780637 -18.774119 -14.014744 -10.017839 -10.012358 -9.949539 -9.949420 -9.948937 -9.936254 -9.932450 -9.931719 -9.930827 -9.930674 -9.928007 -9.925973 -9.925829 -9.925555 -0.976464 -0.968837 -0.877739 -0.797751 -0.761712 -0.726262 -0.707484 -0.697246 -0.692238 -0.613307 -0.590849 -0.582042 -0.563422 -0.529916 -0.510711 -0.485078 -0.462624 -0.452440 -0.437161 -0.431510 -0.423982 -0.415398 -0.402241 -0.396293 -0.395232 -0.391178 -0.383880 -0.371424 -0.364079 -0.353239 -0.348055 -0.334407 -0.329455 -0.326280 -0.315683 -0.272705 -0.255092 -0.248848 -0.246001 -0.234944 -0.221381 -0.213936 -0.128881 -0.108412 -0.063487 -0.056380 -0.035939 -0.020890 0.075677 0.084418 0.086616 0.094446 0.103364 0.111846 0.117940 0.124305 0.125938 0.136617 0.138819 0.144522 0.147968 0.153380 0.161600 0.174858 0.189430 0.195501 0.197279 0.208686 0.221506 0.239708 0.240734 0.252251 0.254512 0.262398 0.266331 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15.953667 15.953253 15.953732 15.956050 15.953557 15.954129 15.955180 15.955490 15.954913 2.607701 2.636327 1.831363 1.514220 1.735018 1.604677 1.660709 1.614857 1.636469 1.700422 1.580229 1.599360 1.477443 1.530309 1.349187 1.256783 1.282257 1.522740 1.351882 1.373992 1.439629 1.291371 1.525240 1.256909 1.576415 1.260629 1.946391 1.411726 1.439926 1.449467 1.615779 1.348101 1.506971 1.521651 1.458740 1.504336 1.171615 1.281940 1.215929 2.335775 2.366566 1.898565 1.831996 1.822060 1.436230 1.390531 1.891478 1.752674 1.794116 1.385517 1.678173 1.323665 1.216853 1.368908 1.235426 1.412358 1.300291 1.480043 1.297713 1.503825 1.396034 1.250841 1.477556 1.222758 1.378531 1.159151 1.205547 1.520533 1.402108 1.252674 1.542488 1.423949 1.262876 1.276634 1.359691 1.051766 1.822296 1.500050 1.626115 1.628595 2.020901 1.568627 1.667786 1.871911 1.886675 1.954659 1.588379 1.765008 1.676374 1.610561 1.837755 1.697733 1.979923 1.673003 1.811682 1.620197 1.979292 2.325853 2.294201 2.061239 2.026134 2.311977 2.306688 2.106512 2.291937 1.945453 2.228091 2.391940 2.097568 1.766891 2.374142 2.874532 2.403519 3.026715 2.627514 2.217282 2.104813 2.092163 2.140716 2.099270 2.420153 2.443073 2.729365 2.173638 2.498731 2.344049 2.467965 2.674151 2.679469 2.650759 2.423053 2.695951 2.824567 2.819599 2.941660 2.911363 2.865786 2.873065 2.895109 2.905984 2.945803 2.988318 3.062528 2.640901 2.847120 2.738390 3.011954 2.603135 2.640235 2.889367 2.693380 2.923646 2.843784 2.817534 3.146307 3.338093 5.119821 5.110994 57.413831 57.407673 57.409353 57.406581 57.408612 57.405680 57.404431 57.401706 57.384216 57.393852 57.395910 57.395937 57.383843 57.380848 80.069951 105.844155 105.843665 7.406742613638D+02 PT2300S 2018-01-11T15:20:43.000+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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.180706 -0.164247 0.014321 -0.682336 0.317006 0.124184 0.127453 0.332918 -0.359460 -0.376559 -0.312623 -0.312322 -0.258846 -0.228893 -0.222970 -0.337579 -0.362059 0.273027 0.273179 0.294638 0.269109 0.264558 0.297981 0.238993 0.238925 0.238289 0.246803 0.247217 0.00000 -9.94954 -9.94942 -9.94894 -9.93625 -9.93245 -9.93172 -9.93083 -9.93067 -9.92801 -9.92597 -9.92583 -9.92556 -0.97646 -0.96884 -0.87774 -0.79775 -0.76171 -0.72626 -0.70748 -0.69725 -0.69224 -0.61331 -0.59085 -0.58204 -0.56342 -0.52992 -0.51071 -0.48508 -0.46262 -0.45244 -0.43716 -0.43151 -0.42398 -0.41540 -0.40224 -0.39629 -0.39523 -0.39118 -0.38388 -0.37142 -0.36408 -0.35324 -0.34805 -0.33441 -0.32945 -0.32628 -0.31568 -0.27270 -0.25509 -0.24885 -0.24600 -0.23494 -0.22138 -0.21394 -0.12888 -0.10841 -0.06349 -0.05638 -0.03594 -0.02089 0.07568 0.08442 0.08662 0.09445 0.10336 0.11185 0.11794 0.12431 0.12594 0.13662 0.13882 0.14452 0.14797 0.15338 0.16160 0.17486 0.18943 0.19550 0.19728 0.20869 0.22151 0.23971 0.24073 0.25225 0.25451 0.26240 0.26633 0.27272 0.27898 0.28963 0.29447 0.30188 0.30891 0.31647 0.32270 0.33305 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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 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 -18.78064 -18.77412 -14.01474 -10.01784 -10.01236 -9.94954 -9.94942 -9.94894 -9.93625 -9.93245 -9.93172 -9.93083 -9.93067 -9.92801 -9.92597 -9.92583 -9.92556 -0.97646 -0.96884 -0.87774 -0.79775 -0.76171 -0.72626 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13254 0.85914 0.97556 0.86970 1.22252 1.12365 1.01815 0.40983 0.30921 0.30195 1.13255 0.85913 0.97725 0.86922 1.22908 1.01727 1.11503 0.41081 0.32305 0.27704 1.15984 0.83028 0.89816 0.74602 1.08594 0.91320 0.90066 0.26708 0.21990 -0.02776 1.17422 0.81407 0.72280 0.73592 0.90073 0.90080 0.90533 0.20359 0.16560 0.16063 1.17436 0.81388 0.75355 0.46654 0.86884 0.88545 0.85215 -0.02148 -0.09029 -0.00176 1.17466 0.81377 0.79241 0.37446 0.86127 0.82685 0.75904 0.05926 0.06297 0.12469 1.17466 0.81376 0.79331 0.37041 0.85959 0.73949 0.84756 0.06064 0.13383 0.04070 1.17440 0.81390 0.75822 0.44810 0.87039 0.82786 0.89743 -0.03517 0.05231 -0.12157 1.17440 0.81396 0.75536 0.58420 0.89308 0.88344 0.82799 0.09778 0.19600 0.11985 1.17441 0.81401 0.75651 0.55660 0.87868 0.87381 0.84833 0.08527 0.16178 0.20081 1.17439 0.81400 0.75616 0.55363 0.88059 0.82612 0.90281 0.03171 0.19232 0.15446 1.17439 0.81394 0.75504 0.58690 0.89707 0.81051 0.90538 0.07951 0.10851 0.16778 1.17441 0.81411 0.75510 0.53245 0.87774 0.87638 0.85280 0.04908 0.11755 0.20213 1.17441 0.81414 0.75526 0.53380 0.89010 0.88265 0.83415 0.09357 0.15414 0.09618 1.17446 0.81413 0.76058 0.53363 0.89746 0.85908 0.83235 0.16145 0.04938 0.13525 1.17444 0.81417 0.76855 0.50407 0.90498 0.79641 0.87858 0.18347 0.17324 0.13974 1.17443 0.81412 0.76770 0.51358 0.86461 0.83957 0.87578 0.16276 0.20513 0.13826 0.50585 0.22727 0.50628 0.22727 0.51176 0.20790 0.51010 0.21302 0.50806 0.21940 0.50757 0.20706 0.51487 0.24871 0.51497 0.24868 0.51499 0.24881 0.51551 0.23643 0.51529 0.23704 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.222252 -0.210417 0.006678 -0.683710 0.298750 0.150626 0.166041 0.314122 -0.346066 -0.350206 -0.286200 -0.299013 -0.251739 -0.228394 -0.217767 -0.337656 -0.355933 0.266872 0.266445 0.280339 0.276881 0.272539 0.285371 0.236421 0.236353 0.236193 0.248058 0.247664 0.00000 -1.24977856e+00 -4.47653348e-01 -6.29964732e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1766 -1.1378 -0.1601 3.3780 -94.3472 -98.7554 -97.7232 -6.2435 3.5506 -1.5826 2.5948 -1.8135 -0.7813 -6.2435 3.5506 -1.5826 -136.3741 73.3469 -18.7111 -15.1540 14.3490 -37.0148 19.7174 17.0884 10.4138 0.7157 -5473.0572 -723.2353 -748.7377 -216.8010 96.4814 26.1501 -128.0617 13.4416 -121.3733 -994.4306 -889.8474 -240.3668 47.7440 18.3212 27.8899 0 -744.3106712 3.567E-9 1.858E-5 1.9291485,-1.3482862,-0.5808623,-4.641862,2.6397848,-1.1765952 C01 [X(C14H11N1O2)] -1.2497786 -0.4476533 -0.0629965 @ 0.000008701 0.000012162 0.000005680 -0.000011861 0.000027865 -0.000005174 0.000002129 -0.000000209 0.000008272 -0.000008063 0.000069666 -0.000047437 0.000019133 0.000015589 0.000010579 -0.000030535 -0.000055794 0.000019368 0.000057731 -0.000080166 0.000031223 -0.000028906 0.000006277 -0.000022136 -0.000003659 -0.000004889 0.000001469 -0.000006187 0.000013487 -0.000006989 0.000002988 0.000013663 0.000004154 0.000000099 -0.000009959 -0.000014149 -0.000003817 0.000008026 -0.000011777 -0.000002409 0.000001833 0.000012562 0.000001895 0.000002183 0.000005772 0.000003195 -0.000022059 -0.000003131 -0.000001380 -0.000002313 0.000006494 0.000017947 -0.000010187 -0.000006347 -0.000012833 -0.000003059 -0.000000587 -0.000008896 0.000006281 -0.000009627 0.000003623 -0.000007862 0.000003551 -0.000001654 0.000004400 -0.000000517 -0.000002797 -0.000004079 0.000015103 -0.000003825 0.000009688 -0.000001682 0.000004323 0.000000966 0.000003285 0.000002698 0.000007003 0.000000819 -0.000000955 0.000006258 -0.000001966 0.000003315 -0.000004770 0.000003190 214.1552999999999 AuxInfo=1/0/N:15,13,14,9,10,11,12,16,17,4,5,8,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:28O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s7;s5;s5;s8;s8;s9;s10;s13s14;s3s11;s3s12;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000238347 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:15,13,14,9,10,11,12,16,17,4,5,8,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:28O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s7;s5;s5;s8;s8;s9;s10;s13s14;s3s11;s3s12;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26370.inp" -scrdir="/scratch/" chk=000238347-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 000238347 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000159 0.000052 0.087587 0.032671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.090506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.6167374219 192 452 192 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 214.1552999999999 AuxInfo=1/0/N:15,13,14,9,10,11,12,16,17,4,5,8,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:28O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s7;s5;s5;s8;s8;s9;s10;s13s14;s3s11;s3s12;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.421121 0.000000 5.593145 5.098454 0.000000 2.431790 2.434556 5.305279 0.000000 2.413396 3.759842 6.859708 2.625785 0.000000 1.266850 3.412502 5.771819 1.549291 1.494142 0.000000 3.392898 1.264846 4.356545 1.539910 3.391094 2.587443 0.000000 3.715297 2.410655 2.854166 2.621642 4.397614 3.379908 1.503131 0.000000 3.705078 3.327397 7.386425 3.024338 1.422802 2.558368 3.459645 4.724893 0.000000 2.834598 5.110770 7.678687 3.912771 1.424016 2.501068 4.696600 5.504216 2.458880 0.000000 5.073434 2.843880 2.447339 3.910226 5.531719 4.698076 2.516288 1.420668 5.645456 6.628110 0.000000 3.260964 3.703922 2.452311 3.032371 4.696977 3.435364 2.569276 1.419722 5.392156 5.577143 2.437571 0.000000 4.865044 4.461960 8.585306 4.434546 2.453396 3.840918 4.781758 6.007466 1.411231 2.827517 6.804907 6.700818 0.000000 4.240723 5.910925 8.839215 5.079541 2.456152 3.802755 5.739170 6.637639 2.835364 1.406974 7.640065 6.850788 2.452962 0.000000 5.081639 5.642897 9.249777 5.290938 2.833742 4.327015 5.775713 6.854553 2.450296 2.444908 7.719506 7.339692 1.414462 1.417204 0.000000 5.829628 4.250954 1.369867 5.056826 6.636190 5.708667 3.807396 2.438412 6.903227 7.600386 1.409415 2.775396 8.048998 8.655220 8.858204 0.000000 4.415806 4.844157 1.366331 4.444181 5.986251 4.768899 3.841470 2.435912 6.704945 6.740352 2.767426 1.413940 7.962624 7.993424 8.540002 2.333460 0.000000 2.512530 3.240473 5.119759 1.101985 3.477604 2.142101 2.178881 2.777244 4.060107 4.608471 4.119471 2.791207 5.460505 5.876480 6.232542 5.080542 4.129371 0.000000 3.243613 2.528231 6.255894 1.101548 2.785701 2.188670 2.140080 3.482923 2.774099 4.137826 4.618418 4.075201 4.107372 5.123885 5.112210 5.870619 5.474776 1.796349 0.000000 4.056794 2.471505 7.045685 2.661453 2.192126 2.801051 2.856661 4.264570 1.094903 3.455939 5.081851 5.144483 2.171099 3.929965 3.438382 6.425221 6.472441 3.731702 2.218893 0.000000 2.475946 5.705363 7.557570 4.206590 2.169045 2.667273 5.076198 5.658776 3.440653 1.094969 6.850370 5.452641 3.922189 2.186682 3.447051 7.675421 6.510761 4.685310 4.615897 4.348518 0.000000 5.708688 2.517038 3.434021 4.232816 5.738921 5.118466 2.707711 2.178919 5.577490 6.910176 1.094100 3.431743 6.631005 7.785309 7.664617 2.189455 3.861360 4.619091 4.726460 4.886394 7.288945 0.000000 2.393033 4.080498 3.425490 2.699732 4.231193 2.836715 2.832025 2.200716 5.138791 5.000482 3.445641 1.094596 6.463177 6.353717 6.985101 3.868644 2.176212 2.278916 3.775414 5.035121 4.745744 4.359902 0.000000 5.833576 4.668612 9.146936 5.066768 3.444919 4.727904 5.241645 6.527931 2.173429 3.922575 7.175529 7.384241 1.095093 3.445194 2.179280 8.470630 8.638846 6.121373 4.594300 2.494166 5.017220 6.838538 7.250046 0.000000 4.894907 6.962393 9.570294 6.046441 3.448940 4.673614 6.735163 7.535784 3.930610 2.173212 8.540598 7.627255 3.444979 1.095251 2.181963 9.475579 8.692699 6.770215 6.143309 5.025183 2.525279 8.737016 7.078612 4.349531 0.000000 6.153581 6.557095 10.236143 6.360385 3.929544 5.422743 6.791151 7.873464 3.441705 3.437223 8.667327 8.395858 2.179292 2.182168 1.095806 9.803566 9.570953 7.313609 6.126557 4.340033 4.355450 8.546730 8.065442 2.509293 2.512853 0.000000 6.894540 4.934286 2.091844 6.041036 7.566430 6.725342 4.698270 3.441389 7.722609 8.532652 2.184786 3.870142 8.796449 9.516570 9.638356 1.095386 3.307076 6.108375 6.786532 7.197183 8.652082 2.543655 4.962725 9.131244 10.337140 10.536376 0.000000 4.646283 5.829335 2.089162 5.105980 6.520392 5.251733 4.746401 3.437422 7.399310 7.117696 3.862230 2.184729 8.649734 8.411328 9.104255 3.308005 1.095411 4.652734 6.165657 7.269324 6.724826 4.955902 2.514662 9.404294 9.016146 10.140411 4.174039 0.000000 C14H11NO2 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 0 214.1552999999999 AuxInfo=1/0/N:15,13,14,9,10,11,12,16,17,4,5,8,6,7,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:28O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s7;s5;s5;s8;s8;s9;s10;s13s14;s3s11;s3s12;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0586338 0.2405355 0.2189633 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= 7750 NPrTT= 40293 LenC2= 6929 LenP2D= 23133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.00D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.058460764905 -744.131864109213 -0.073403344308 -744.212772251954 -0.080908142741 -743.783077548647 0.429694703308 -744.277597320512 -0.494519771865 -744.310006223350 -0.032408902838 -744.310419042035 -0.000412818685 -744.310496751886 -0.000077709851 -744.310505877328 -0.000009125442 -744.310653461359 -0.000147584031 -744.310653211977 0.000000249382 -744.310653650053 -0.000000438076 -744.310653699061 -0.000000049008 -744.310653712108 -0.000000013047 -744.310653713076 -0.000000000968 -744.310653713173 -0.000000000096 -744.310653713160 0.000000000013 -744.310653713162 -0.000000000002 -744.310653713 18 7.406743341240e+02 -3.855046125569e+03 1.309444400310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255524. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.02D-15 1.15D-09 XBig12= 4.89D+02 9.51D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 1.54D+02 2.55D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 6.38D-01 8.35D-02. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 5.94D-04 3.66D-03. 73 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 1.49D-07 5.10D-05. 7 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 1.03D-11 3.37D-07. 3 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 2.03D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.320 12.461 167.625 -4.727 -1.342 96.396 371.805 54.655 430.220 -9.505 -6.213 171.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.600S 2018-01-11T15:27:04.000+01:00 -18.78064 -18.77412 -14.01474 -10.01784 -10.01236 -9.94954 -9.94941 -9.94893 -9.93625 -9.93244 -9.93171 -9.93082 -9.93068 -9.92801 -9.92597 -9.92583 -9.92555 -0.97647 -0.96884 -0.87773 -0.79775 -0.76171 -0.72626 -0.70748 -0.69724 -0.69224 -0.61330 -0.59085 -0.58204 -0.56342 -0.52991 -0.51071 -0.48508 -0.46262 -0.45243 -0.43716 -0.43151 -0.42398 -0.41540 -0.40224 -0.39629 -0.39523 -0.39117 -0.38388 -0.37142 -0.36408 -0.35324 -0.34805 -0.33440 -0.32945 -0.32628 -0.31568 -0.27270 -0.25509 -0.24885 -0.24600 -0.23494 -0.22138 -0.21393 -0.12888 -0.10841 -0.06348 -0.05638 -0.03594 -0.02088 0.07568 0.08442 0.08661 0.09446 0.10337 0.11185 0.11795 0.12431 0.12594 0.13663 0.13882 0.14453 0.14797 0.15338 0.16159 0.17485 0.18945 0.19551 0.19729 0.20870 0.22151 0.23970 0.24071 0.25231 0.25449 0.26244 0.26635 0.27272 0.27898 0.28966 0.29450 0.30189 0.30892 0.31649 0.32269 0.33305 0.33574 0.34184 0.34518 0.34849 0.35817 0.36626 0.36770 0.37612 0.38461 0.38882 0.39088 0.39720 0.40560 0.41021 0.42384 0.42974 0.43472 0.43825 0.44408 0.46389 0.46993 0.49371 0.50261 0.50593 0.52054 0.53742 0.56461 0.57626 0.58319 0.59923 0.60712 0.61736 0.62277 0.64417 0.65042 0.65859 0.66585 0.67781 0.71356 0.72770 0.75809 0.78476 0.80678 0.81400 0.82254 0.84397 0.86325 0.88875 0.89386 0.91080 0.93782 0.94154 0.95593 0.96409 0.97416 0.99978 1.04641 1.05257 1.06392 1.10305 1.11637 1.13668 1.17106 1.17833 1.19325 1.24258 1.29042 1.31758 1.33218 1.39373 1.47399 1.48405 1.66067 1.69074 22.25697 22.35824 22.47846 22.49898 22.50222 22.53555 22.57112 22.60055 22.61805 22.65127 22.66216 22.67143 22.70779 22.75835 31.49286 41.52075 41.53116 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.222262 -0.210402 0.006657 -0.683614 0.298712 0.150690 0.165851 0.314252 -0.346184 -0.350189 -0.286099 -0.299129 -0.251718 -0.228450 -0.217801 -0.337673 -0.355875 0.266862 0.266455 0.280419 0.276878 0.272491 0.285432 0.236399 0.236385 0.236202 0.248059 0.247652 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.222262 -0.210402 0.006657 -0.150297 0.298712 0.150690 0.165851 0.314252 -0.065765 -0.073311 -0.013608 -0.013697 -0.015319 0.007935 0.018400 -0.089614 -0.108223 0.00000 1.24086844e+00 3.67212998e-01 3.03227894e-01 2.21319885e+02 1.24608445e+01 1.67625392e+02 -4.72721928e+00 -1.34173150e+00 9.63956246e+01 -13.9045 -5.6122 -5.3390 -0.0002 0.0006 0.0007 17.8621 46.7192 60.7890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8564 46.6941 60.7677 64.9106 126.6012 141.3861 149.6265 188.6959 236.5708 317.1778 367.1689 390.2504 400.9107 414.6275 432.3560 463.3702 481.7248 519.3691 589.4843 612.1587 635.9809 658.3730 691.4608 697.2633 736.0956 741.3088 765.4660 813.4393 857.7343 863.3416 897.3516 934.9262 953.8304 958.7460 978.3920 986.8971 988.4510 992.6771 996.9416 1011.8723 1021.1802 1046.5725 1063.8924 1090.0136 1094.2262 1140.0945 1175.4614 1195.8855 1218.8323 1232.0218 1258.2915 1293.3890 1299.0510 1326.6467 1333.3785 1388.9895 1401.4335 1436.6891 1457.5794 1466.8660 1483.2908 1540.0677 1560.5037 1577.5475 1588.1827 1596.8805 1611.4234 3043.1068 3114.2420 3131.9142 3138.4064 3140.7917 3142.1322 3151.5633 3159.0213 3161.3658 3171.3274 3171.5717 7.1541 3.9173 5.2726 5.8558 9.7180 6.2428 6.0371 5.4981 4.8100 7.8367 2.5239 4.6404 2.8542 5.0329 4.1758 3.3664 5.9004 5.4103 3.9370 6.4266 4.0559 6.9625 5.1971 2.0444 4.1489 3.1936 1.9882 2.0212 2.1673 1.2466 1.2542 2.5475 1.5261 5.2498 2.5668 1.9632 2.5042 1.6689 1.5604 1.3549 2.6345 2.8225 1.9330 1.6162 1.7466 1.4152 1.0657 1.1566 1.4292 2.1048 1.6390 2.9410 8.8637 1.3242 1.3690 8.4695 1.8860 2.2626 1.3895 1.5231 1.9253 8.2866 7.9961 5.3056 7.0540 7.0966 6.2547 1.0573 1.1048 1.0856 1.0880 1.0907 1.0885 1.0930 1.0977 1.0964 1.1004 1.0978 0.0013 0.0050 0.0115 0.0145 0.0918 0.0735 0.0796 0.1153 0.1586 0.4645 0.2005 0.4164 0.2703 0.5098 0.4599 0.4259 0.8067 0.8599 0.8060 1.4189 0.9665 1.7781 1.4640 0.5856 1.3245 1.0340 0.6864 0.7880 0.9395 0.5475 0.5950 1.3120 0.8181 2.8431 1.4477 1.1266 1.4415 0.9689 0.9138 0.8173 1.6186 1.8215 1.2891 1.1314 1.2321 1.0838 0.8676 0.9746 1.2509 1.8823 1.5289 2.8987 8.8129 1.3732 1.4341 9.6273 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