Gaussian 09 GINC-KIMIK2065 CBGUSER 000227259 EM64L-G09RevD.01 8-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 216.10669999999988 0 1 AuxInfo=1/0/N:15,16,13,14,8,9,11,12,10,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:30OOO1O1O1NNCCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s3s6s7;s1s4s8;s2s5s9;s1;s2;s13;s14;s8;s9;s6;s7;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5080.inp" -scrdir="/scratch/" chk=000227259.chk nprocshared=4 mem=3800MB #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 000227259 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 10 11 12 8 10 19 9 10 20 9 11 17 12 18 15 21 22 16 23 24 25 26 27 28 29 30 1.3635 1.4311 1.3634 1.4312 1.2233 1.2235 1.2236 1.4426 1.4039 1.0154 1.4426 1.4041 1.0155 1.5243 1.4947 1.0945 1.4948 1.0947 1.514 1.0957 1.0956 1.5138 1.0957 1.0958 1.0936 1.095 1.095 1.0935 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 11 12 8 8 10 9 9 10 6 6 6 9 9 11 7 7 7 8 8 12 3 3 6 1 1 4 2 2 5 1 1 1 15 15 21 2 2 2 16 16 23 13 13 13 25 25 26 14 14 14 28 28 29 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 10 19 19 10 20 20 9 11 17 11 17 17 8 12 18 12 18 18 6 7 7 4 8 8 5 9 9 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.4407 115.4484 111.7024 124.5231 123.6991 111.6957 124.5353 123.6944 104.5316 105.9355 108.6686 112.0007 115.2165 109.8905 104.5405 105.9333 107.6849 111.9942 115.3057 110.6671 126.5383 126.5342 106.9276 126.4161 109.5305 124.0534 126.4106 109.5332 124.0562 109.0052 109.4717 109.4572 109.7504 109.7476 109.3946 109.0098 109.4623 109.4528 109.7551 109.7551 109.3914 110.9637 110.5899 110.6025 108.8589 108.8504 106.8613 110.9632 110.5933 110.603 108.8496 108.8513 106.8664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 13 13 11 11 11 14 14 12 12 12 10 10 10 19 19 19 8 8 19 19 10 10 10 20 20 20 9 9 20 20 6 6 6 11 11 11 17 17 17 6 6 9 9 17 17 7 7 8 8 18 18 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 8 15 21 22 5 9 16 23 24 9 11 17 9 11 17 3 7 3 7 8 12 18 8 12 18 3 6 3 6 7 12 18 7 12 18 7 12 18 1 4 1 4 1 4 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 0.0006 179.9753 -179.9947 -59.9375 59.9603 -0.0007 179.974 -179.9961 -59.936 59.9495 6.5466 -111.9088 130.0606 -176.5184 65.0261 -53.0044 177.2966 -2.6944 0.3319 -179.6591 6.5426 -111.9087 129.6491 -176.5043 65.0445 -53.3978 177.3217 -2.6873 0.3384 -179.6707 -7.6488 106.5953 -125.6689 106.5959 -139.16 -11.4242 -126.8296 -12.5856 115.1502 -178.0189 1.9566 68.6028 -111.4217 -60.8051 119.1703 -148.0024 31.9731 98.6131 -81.4114 -31.5575 148.418 -179.96 -59.0489 59.1312 60.1551 -178.9339 -60.7538 -60.0944 60.8166 178.9968 -179.9652 -59.064 59.1249 60.1556 -178.9431 -60.7543 -60.0976 60.8037 178.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 180 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= 7750 NPrTT= 39718 LenC2= 7007 LenP2D= 22906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.33D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00212 0.00521 0.00579 0.00585 0.00969 0.01269 0.01283 0.01479 0.01802 0.02196 0.02269 0.03558 0.04113 0.04267 0.04377 0.05253 0.05417 0.05503 0.05513 0.05567 0.05610 0.05654 0.05670 0.05835 0.05841 0.06284 0.06366 0.06889 0.11096 0.11308 0.11391 0.13216 0.13583 0.13595 0.13724 0.15511 0.15939 0.16001 0.16005 0.16022 0.16036 0.16245 0.18959 0.21380 0.21915 0.22221 0.22820 0.23771 0.24779 0.25009 0.25101 0.25574 0.26172 0.27288 0.30927 0.30978 0.32278 0.33063 0.34117 0.34162 0.34165 0.34171 0.34230 0.34236 0.34243 0.34258 0.34313 0.34409 0.34478 0.34505 0.35022 0.35607 0.40749 0.41255 0.43844 0.44891 0.45101 0.46915 0.51521 0.52607 0.90280 0.93236 0.94866 RFO step: Lambda=-1.82532928D-07. 1 2 3 0.00175897 0.00000276 0.00000000 0.00000133 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D67 D68 D69 2.62133 2.83994 2.62050 2.84034 2.37180 2.36301 2.36328 2.76694 2.66623 1.92681 2.76748 2.66619 1.92686 2.96162 2.91830 2.08826 2.91839 2.08832 2.87954 2.08751 2.08695 2.87946 2.08752 2.08686 2.08838 2.08493 2.08481 2.08840 2.08494 2.08484 2.02910 2.02913 1.95678 2.11852 2.08838 1.95686 2.11902 2.08882 1.78279 1.94479 1.96665 1.99637 1.91319 1.86241 1.78224 1.94428 1.96644 1.99786 1.91316 1.86224 2.21675 2.21654 1.84990 2.16882 1.94799 2.16472 2.16870 1.95004 2.16287 1.86450 1.88190 1.88245 1.97001 1.96984 1.89119 1.86436 1.88127 1.88274 1.96992 1.97024 1.89133 1.91260 1.93831 1.93817 1.88895 1.89018 1.89430 1.91272 1.93790 1.93851 1.88888 1.89007 1.89443 -0.00849 3.07337 -3.13348 -1.01137 1.02749 -0.00612 3.07705 3.11935 -1.04225 0.99658 0.34392 -1.79509 2.39515 2.97699 0.83799 -1.25497 2.99707 -0.14369 0.35421 -2.78656 0.34440 -1.79579 2.39517 2.97960 0.83941 -1.25281 2.99780 -0.14462 0.35283 -2.78959 -0.39401 1.70927 -2.48260 1.70948 -2.47042 -0.37911 -2.48315 -0.37987 1.71145 2.73212 -0.46904 0.72119 -2.47997 -1.39755 1.68447 2.71639 -0.48339 0.70555 -2.49423 -1.41397 1.66943 3.13714 -1.06000 1.04965 1.07173 -3.12542 -1.01576 -1.08006 1.00598 3.11564 3.13506 -1.06235 1.04742 1.07056 -3.12685 -1.01707 -1.08165 1.00413 3.11390 0.00000 -0.00013 0.00011 -0.00017 0.00009 0.00000 -0.00006 -0.00004 -0.00002 0.00000 -0.00007 -0.00002 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-0.00115 0.00040 -0.00061 0.00207 0.00106 0.00004 -0.00009 0.00012 -0.00030 -0.00043 -0.00021 -0.00066 0.00035 -0.00025 0.00077 -0.00040 -0.00030 -0.00052 -0.00036 -0.00026 -0.00048 -0.00058 -0.00047 -0.00070 0.00290 0.00248 0.00296 0.00254 0.00322 0.00280 0.00002 0.00004 -0.00011 -0.00009 -0.00002 0.00000 -0.00051 -0.00053 -0.00048 -0.00071 -0.00073 -0.00067 -0.00020 -0.00022 -0.00017 -0.00016 -0.00019 -0.00010 -0.00038 -0.00041 -0.00032 0.00009 0.00007 0.00015 0.00002 -0.00019 0.00013 -0.00027 0.00001 -0.00003 -0.00005 -0.00007 0.00005 0.00002 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00011 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00005 -0.00007 -0.00012 -0.00032 -0.00005 0.00009 -0.00019 -0.00002 0.00004 0.00004 -0.00006 -0.00009 0.00009 -0.00005 -0.00002 0.00027 -0.00024 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00016 -0.00014 -0.00002 0.00005 0.00002 -0.00001 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-0.00058 -0.00048 -0.00063 -0.00068 -0.00058 -0.00008 -0.00013 -0.00003 2.62135 2.83942 2.62069 2.83977 2.37190 2.36302 2.36323 2.76697 2.66638 1.92687 2.76735 2.66613 1.92689 2.96150 2.91833 2.08827 2.91852 2.08837 2.87958 2.08758 2.08702 2.87950 2.08760 2.08691 2.08839 2.08493 2.08482 2.08841 2.08494 2.08485 2.02926 2.02922 1.95650 2.11808 2.08776 1.95676 2.11892 2.08869 1.78271 1.94495 1.96691 1.99618 1.91298 1.86247 1.78223 1.94429 1.96679 1.99771 1.91319 1.86204 2.21667 2.21655 1.84996 2.16880 1.94769 2.16503 2.16872 1.94982 2.16307 1.86470 1.88203 1.88267 1.96992 1.96971 1.89090 1.86453 1.88136 1.88305 1.96971 1.97018 1.89107 1.91252 1.93834 1.93821 1.88898 1.89016 1.89431 1.91259 1.93794 1.93854 1.88889 1.89008 1.89447 -0.00841 3.07319 -3.13521 -1.01302 1.02567 -0.00604 3.07732 3.11661 -1.04511 0.99363 0.34495 -1.79386 2.39600 2.97523 0.83642 -1.25690 2.99692 -0.14456 0.35673 -2.78475 0.34472 -1.79529 2.39568 2.97923 0.83922 -1.25299 2.99741 -0.14430 0.35310 -2.78861 -0.39482 1.70838 -2.48383 1.70871 -2.47127 -0.38030 -2.48413 -0.38092 1.71005 2.73577 -0.46567 0.72495 -2.47648 -1.39344 1.68831 2.71615 -0.48345 0.70541 -2.49420 -1.41390 1.66967 3.13643 -1.06071 1.04901 1.07079 -3.12636 -1.01664 -1.08044 1.00560 3.11532 3.13452 -1.06293 1.04694 1.06993 -3.12752 -1.01765 -1.08173 1.00400 3.11387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000025 0.006842 0.001759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.221892e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 10 11 12 8 10 19 9 10 20 9 11 17 12 18 15 21 22 16 23 24 25 26 27 28 29 30 1.3871 1.5028 1.3867 1.503 1.2551 1.2505 1.2506 1.4642 1.4109 1.0196 1.4645 1.4109 1.0197 1.5672 1.5443 1.1051 1.5443 1.1051 1.5238 1.1047 1.1044 1.5237 1.1047 1.1043 1.1051 1.1033 1.1032 1.1051 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 11 12 8 8 10 9 9 10 6 6 6 9 9 11 7 7 7 8 8 12 3 3 6 1 1 4 2 2 5 1 1 1 15 15 21 2 2 2 16 16 23 13 13 13 25 25 26 14 14 14 28 28 29 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 10 19 19 10 20 20 9 11 17 11 17 17 8 12 18 12 18 18 6 7 7 4 8 8 5 9 9 15 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.2591 116.2604 112.1153 121.3824 119.6552 112.1197 121.4111 119.6807 102.1461 111.4283 112.6805 114.3835 109.6179 106.7084 102.1147 111.3989 112.6686 114.4691 109.6161 106.6984 127.0106 126.9981 105.9912 124.2641 111.6118 124.0293 124.2573 111.7289 123.9233 106.8277 107.8251 107.8564 112.8733 112.8635 108.3573 106.8199 107.7888 107.8731 112.8682 112.8863 108.365 109.5838 111.057 111.0488 108.229 108.2995 108.5355 109.5908 111.0333 111.0685 108.225 108.2928 108.5428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 13 13 11 11 11 14 14 12 12 12 10 10 10 19 19 19 8 8 19 19 10 10 10 20 20 20 9 9 20 20 6 6 6 11 11 11 17 17 17 6 6 9 9 17 17 7 7 8 8 18 18 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 8 15 21 22 5 9 16 23 24 9 11 17 9 11 17 3 7 3 7 8 12 18 8 12 18 3 6 3 6 7 12 18 7 12 18 7 12 18 1 4 1 4 1 4 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -0.4866 176.091 -179.5353 -57.947 58.8708 -0.3506 176.3023 178.7258 -59.7164 57.1 19.705 -102.8509 137.2318 170.5689 48.013 -71.9043 171.7195 -8.233 20.2945 -159.658 19.7325 -102.8912 137.2333 170.7184 48.0947 -71.7808 171.7613 -8.2862 20.2155 -159.832 -22.5749 97.9342 -142.2425 97.9462 -141.5447 -21.7214 -142.2738 -21.7647 98.0586 156.5389 -26.874 41.3211 -142.0918 -80.074 96.5131 155.6379 -27.696 40.425 -142.909 -81.0145 95.6515 179.7448 -60.7337 60.1408 61.4054 -179.0731 -58.1986 -61.883 57.6385 178.513 179.6255 -60.8683 60.0128 61.3386 -179.1551 -58.2741 -61.9739 57.5324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.10669999999988 AuxInfo=1/0/N:15,16,13,14,8,9,11,12,10,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:30OOO1O1O1NNCCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s3s6s7;s1s4s8;s2s5s9;s1;s2;s13;s14;s8;s9;s6;s7;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.787623 0.000000 5.561392 5.634444 0.000000 2.310147 5.267838 4.298287 0.000000 4.932063 2.310098 4.222722 5.528812 0.000000 3.556020 4.379418 2.347841 2.603165 3.579557 0.000000 4.106846 3.479271 2.347925 3.826208 2.683611 2.256152 0.000000 2.335773 3.248168 3.535594 2.404007 3.188158 1.442645 2.347045 0.000000 2.946479 2.335823 3.535550 3.411553 2.404138 2.346958 1.442576 1.524290 0.000000 4.420680 4.516747 1.223290 3.476004 3.377085 1.403917 1.404056 2.355865 2.355829 0.000000 1.363480 4.104672 4.350429 1.223522 4.586588 2.345080 3.310710 1.494698 2.502919 3.285336 0.000000 3.866016 1.363434 4.350537 4.747246 1.223578 3.310587 2.345039 2.502872 1.494755 3.285333 3.706571 0.000000 1.431106 5.039728 6.615360 2.722039 6.343389 4.707589 5.301725 3.665482 4.258741 5.560403 2.362963 5.244383 0.000000 5.058430 1.431210 6.684007 6.626436 2.722136 5.539621 4.643296 4.496801 3.665686 5.645872 5.442928 2.363113 6.270095 0.000000 2.398181 5.212703 7.884527 4.211266 6.935834 5.945828 6.295355 4.718776 5.083230 6.762352 3.659137 5.778591 1.513956 6.241096 0.000000 5.435731 2.398221 8.000905 7.347236 4.211227 6.698106 5.842200 5.483376 4.718859 6.904429 6.139695 3.659147 6.416628 1.513820 6.025519 0.000000 2.610760 3.180097 4.258368 3.101198 3.135352 2.071195 3.181712 1.094453 2.223237 3.140604 2.131919 2.593654 3.963224 4.207468 4.828360 5.174543 0.000000 2.695409 2.432858 4.244628 3.473766 3.229859 3.175496 2.058873 2.224515 1.094735 3.128827 2.593238 2.141916 3.810510 3.839526 4.508830 4.611237 2.972727 0.000000 4.028774 5.250308 2.699117 2.722269 4.382980 1.015377 3.230016 2.184620 3.332256 2.140981 2.765459 4.214563 5.041128 6.353244 6.349737 7.497532 2.518025 4.129638 0.000000 4.905006 3.804588 2.699173 4.688319 2.966275 3.230085 1.015485 3.332474 2.184765 2.141155 4.214767 2.765726 6.037706 4.843186 6.948291 6.028661 4.135465 2.504708 4.167341 0.000000 2.072212 5.817780 6.879384 2.696440 6.917864 4.870984 5.878229 4.009929 4.909331 5.894375 2.642556 5.909306 1.095713 7.015202 2.147971 7.216691 4.187226 4.640396 4.983575 6.700288 0.000000 2.071947 5.447328 6.500374 2.696552 6.680445 4.888675 5.242297 4.010006 4.404090 5.534990 2.642451 5.565741 1.095601 6.761018 2.147852 6.944216 4.554898 3.798401 5.272552 5.872785 1.788354 0.000000 5.858877 2.072167 6.706889 7.238330 2.696451 5.933405 4.700580 5.063269 4.009996 5.788029 6.109646 2.642583 7.090167 1.095690 7.128925 2.147895 4.906164 4.192869 6.797192 4.683045 7.878038 7.469717 0.000000 5.304074 2.072107 6.768668 6.784065 2.696519 5.501611 4.972569 4.543203 4.010213 5.757937 5.603616 2.642571 6.571942 1.095766 6.599112 2.147952 4.018594 4.415884 6.196267 5.300484 7.181050 7.183265 1.788434 0.000000 3.355600 6.278924 8.729055 4.840976 8.011627 6.837075 7.230518 5.690896 6.086106 7.652852 4.502266 6.847471 2.161629 7.291513 1.093571 6.987048 5.838618 5.460768 7.176739 7.861561 2.497185 2.496700 8.169018 7.667318 0.000000 2.654929 4.710535 7.891189 4.636985 6.631318 6.113731 6.066171 4.813900 4.841027 6.747746 3.945790 5.429215 2.158059 5.697138 1.095038 5.363800 4.998620 4.110329 6.669928 6.593288 3.062354 2.496537 6.515108 6.208279 1.780215 0.000000 2.655746 5.128689 8.201775 4.637254 6.867527 6.100518 6.615404 4.814609 5.298310 7.041428 3.946412 5.776219 2.158187 5.992767 1.094998 5.707518 4.672584 4.887759 6.448343 7.329045 2.496397 3.062311 6.973067 6.206791 1.780088 1.758898 0.000000 6.480535 3.355559 8.839732 8.384644 4.840881 7.601473 6.742438 6.440947 5.690907 7.785085 7.170206 4.502217 7.455588 2.161433 6.999300 1.093479 6.050033 5.653159 8.375360 6.879408 8.222744 8.015899 2.497070 2.496737 7.933368 6.347256 6.603269 0.000000 4.931215 2.655138 8.206013 7.002723 4.637027 6.631218 6.095819 5.314251 4.814161 7.046627 5.791148 3.945927 5.803398 2.158008 5.278647 1.095072 4.902282 4.682186 7.350772 6.435262 6.536052 6.446945 3.062336 2.496595 6.216444 4.709786 4.829984 1.780063 0.000000 5.515138 2.655703 8.156449 7.437347 4.637189 6.988329 5.880293 5.758628 4.814602 7.071349 6.275039 3.946354 6.376011 2.158027 5.918401 1.094937 5.641696 4.476772 7.856292 5.946101 7.283851 6.760427 2.496312 3.062373 6.816874 5.102035 5.768039 1.779973 1.758934 0.000000 0.4909814 0.4576766 0.2505442 -14.01500 -14.01269 -10.03852 -10.03684 -10.01425 -9.97641 -9.97364 -9.96430 -9.96356 -9.90133 -9.90108 -1.05008 -1.04813 -0.97351 -0.96874 -0.96325 -0.89878 -0.82186 -0.74784 -0.72977 -0.70387 -0.65104 -0.60309 -0.58845 -0.58434 -0.53387 -0.53201 -0.51148 -0.47783 -0.46953 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85932 0.94861 0.87626 1.20142 1.00833 1.24714 0.38181 0.12977 0.44254 1.13233 0.85929 0.95097 0.87512 1.03570 1.17383 1.24335 0.16750 0.34285 0.44068 1.13244 0.85928 0.97108 0.82402 1.13967 1.06322 1.21163 0.36061 0.25923 0.41525 1.13250 0.85915 0.97825 0.84134 1.07053 1.30359 1.01748 0.19862 0.42814 0.36105 1.13250 0.85916 0.97830 0.83865 1.28163 1.08799 1.02285 0.40615 0.24748 0.33087 1.15903 0.83131 0.81427 0.69484 1.08943 0.99396 1.06544 0.29241 0.15928 0.29161 1.15904 0.83130 0.81396 0.69868 1.07508 1.00653 1.06603 0.29978 0.16186 0.29348 1.17422 0.81396 0.73450 0.62068 0.87699 0.84479 0.93578 0.05822 0.03600 0.15732 1.17422 0.81398 0.73525 0.61878 0.88512 0.86341 0.90848 0.05904 0.04240 0.14175 1.17447 0.81444 0.79273 0.09243 0.82948 0.86160 0.82112 0.14162 0.09277 0.18195 1.17453 0.81383 0.80904 0.17584 0.88321 0.85815 0.74626 0.08120 0.04747 0.17223 1.17453 0.81382 0.80895 0.18694 0.90131 0.82157 0.76602 0.03620 0.09206 0.16259 1.17432 0.81425 0.74938 0.57643 0.89112 0.76304 0.96969 0.09317 0.01410 0.18232 1.17431 0.81424 0.74921 0.57608 0.71209 0.95193 0.96085 0.02143 0.09650 0.17593 1.17418 0.81434 0.72669 0.67359 0.90676 0.89331 0.93891 0.17481 0.15314 0.22552 1.17418 0.81434 0.72675 0.67332 0.91877 0.88388 0.93635 0.18980 0.14260 0.22182 0.51503 0.19854 0.51450 0.19856 0.48668 0.17814 0.48788 0.18208 0.51758 0.25457 0.51759 0.25457 0.51741 0.25390 0.51754 0.25571 0.51137 0.26942 0.51238 0.25772 0.51253 0.25871 0.51144 0.26935 0.51239 0.25744 0.51259 0.25856 4.3758 6.9653 -0.0086 8.2257 -95.0965 -105.9023 -85.0065 -9.5028 5.2706 -1.2578 0.2386 -10.5672 10.3286 -9.5028 5.2706 -1.2578 76.2314 94.5419 -1.5012 4.5966 23.4559 -13.9792 -12.5758 -17.3395 8.3774 -17.3489 -2592.5914 -2661.7671 -217.0360 -10.9967 14.4962 -225.4270 1.2251 16.5259 -19.2894 -961.0338 -468.8828 -439.4424 11.7487 29.8886 -0.0622 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 0 216.10669999999988 AuxInfo=1/0/N:15,16,13,14,8,9,11,12,10,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:30OOO1O1O1NNCCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s3s6s7;s1s4s8;s2s5s9;s1;s2;s13;s14;s8;s9;s6;s7;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.028488 0.000000 5.444908 5.436225 0.000000 2.332588 5.137414 4.623135 0.000000 5.133020 2.332243 4.630577 6.114799 0.000000 3.668051 3.818063 2.387027 2.852130 4.108054 0.000000 3.826168 3.665728 2.386879 4.099902 2.853064 2.253455 0.000000 2.426322 2.867700 3.594560 2.471803 3.719352 1.464203 2.358875 0.000000 2.870134 2.427686 3.594833 3.715394 2.470769 2.359178 1.464490 1.567221 0.000000 4.303571 4.296093 1.255103 3.773921 3.780083 1.410907 1.410887 2.385377 2.385662 0.000000 1.387150 4.014338 4.422108 1.250453 5.019687 2.486146 3.300949 1.544298 2.615226 3.340996 0.000000 4.012120 1.386711 4.422477 5.020148 1.250592 3.302326 2.485987 2.616526 1.544348 3.341266 3.891221 0.000000 1.502832 5.440830 6.592496 2.773946 6.591517 4.917479 5.151317 3.821982 4.336171 5.553660 2.455059 5.493486 0.000000 5.440106 1.503043 6.582501 6.597599 2.773578 5.143672 4.914751 4.334707 3.823227 5.545641 5.496327 2.454892 6.788653 0.000000 2.430293 5.792347 7.688650 4.259752 6.925933 6.087264 5.923652 4.839207 4.982477 6.599291 3.720930 5.917325 1.523788 6.970321 0.000000 5.802983 2.430301 7.658409 6.930015 4.259056 5.895318 6.080221 4.971719 4.841631 6.575188 5.920637 3.720426 6.986180 1.523743 7.115291 0.000000 2.818425 2.350889 4.417391 3.000949 3.829624 2.147753 3.245641 1.105058 2.200063 3.250902 2.141792 2.643344 4.168636 3.709147 5.085217 4.096018 0.000000 2.355194 2.827676 4.417387 3.823430 2.994370 3.245691 2.147887 2.200064 1.105092 3.251080 2.641245 2.141727 3.711299 4.177040 4.113368 5.107742 2.793468 0.000000 4.117716 4.632595 2.693988 2.693266 5.088789 1.019624 3.191721 2.176788 3.337919 2.110418 2.774956 4.269276 5.177574 5.921742 6.493034 6.518061 2.666179 4.146257 0.000000 4.640831 4.117263 2.694013 5.079126 2.693541 3.192279 1.019652 3.337975 2.177368 2.110686 4.267314 2.775562 5.929539 5.176547 6.551527 6.490253 4.147022 2.665970 4.106161 0.000000 2.120179 5.766203 7.034597 2.709682 7.187134 5.151203 5.802815 4.107698 4.931521 6.008693 2.700086 6.011634 1.104664 7.072917 2.202447 7.067225 4.254602 4.472415 5.238241 6.667581 0.000000 2.120366 6.137739 6.372639 2.716658 7.002222 5.002641 5.162104 4.154465 4.641990 5.475260 2.707099 5.978202 1.104365 7.553127 2.202097 7.884807 4.722040 4.050906 5.187748 5.904864 1.791183 0.000000 5.752824 2.119892 7.049001 7.185765 2.731953 5.807041 5.166524 4.931458 4.116310 6.020282 6.007531 2.712223 7.055751 1.104667 7.033282 2.202347 4.466089 4.262694 6.670034 5.260635 7.465996 7.809642 0.000000 6.139766 2.120732 6.353577 7.017507 2.693649 5.159504 4.984758 4.646640 4.146598 5.460209 5.987206 2.694597 7.556983 1.104320 7.871425 2.202302 4.065725 4.717356 5.907418 5.163921 7.832351 8.243843 1.791235 0.000000 3.402098 6.874895 8.579493 4.904876 8.026062 7.013726 6.923194 5.826683 6.049698 7.539821 4.582605 7.020290 2.161508 8.030876 1.105125 8.094142 6.073413 5.186394 7.331527 7.549194 2.550425 2.553166 8.088365 8.948148 0.000000 2.688584 5.771312 7.500925 4.683687 6.564542 6.162527 5.592913 4.952762 4.764886 6.445077 4.005200 5.694263 2.178826 6.930618 1.103297 7.274257 5.339822 3.764317 6.691245 6.077764 3.116436 2.548165 6.851461 7.811980 1.789241 0.000000 2.683470 5.365716 8.066160 4.678130 6.752816 6.278799 6.182950 4.907801 5.040087 6.898754 3.996665 5.720859 2.178675 6.394820 1.103233 6.370351 4.925021 4.206938 6.726609 6.814627 2.551716 3.115885 6.447520 7.367630 1.789986 1.791161 0.000000 6.883256 3.402221 8.550893 8.031137 4.904490 6.898028 7.007235 6.040852 5.828953 7.517593 7.023692 4.582363 8.044060 2.161565 8.089154 1.105133 5.172784 6.093460 7.519285 7.328926 8.121726 8.958480 2.549996 2.554124 9.047994 8.221707 7.292471 0.000000 5.795605 2.689293 7.448014 6.577460 4.669707 5.552233 6.140919 4.753245 4.949413 6.403153 5.705752 3.996591 6.965050 2.178492 7.293107 1.103301 3.751843 5.361808 6.032273 6.670330 6.904885 7.845393 3.116159 2.547439 8.247761 7.576614 6.590142 1.789206 0.000000 5.372728 2.682635 8.043505 6.745527 4.690360 6.150634 6.283234 5.022716 4.916833 6.880372 5.716146 4.003961 6.406066 2.178896 6.368464 1.103250 4.172511 4.958687 6.772409 6.740778 6.474047 7.376492 2.552368 3.116180 7.295041 6.571959 5.531398 1.789931 1.791261 0.000000 0.5004630 0.3856037 0.2583784 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= 186 186 186 186 186 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 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= 7750 NPrTT= 39718 LenC2= 6962 LenP2D= 22671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.67D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -835.547486345648 -835.266572811324 0.280913534324 -835.815830401803 -0.549257590479 -835.911492109728 -0.095661707925 -835.961076391373 -0.049584281645 -835.966922960214 -0.005846568841 -835.968005763995 -0.001082803780 -835.968101240809 -0.000095476814 -835.968107247004 -0.000006006196 -835.968176932287 -0.000069685283 -835.968176086597 0.000000845690 -835.968177371994 -0.000001285397 -835.968177390877 -0.000000018883 -835.968177414089 -0.000000023212 -835.968177416190 -0.000000002100 -835.968177416382 -0.000000000193 -835.968177416393 -0.000000000011 -835.968177416404 -0.000000000010 -835.968177416 18 8.334733003046e+02 -4.299895236343e+03 1.459423960714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 498073600 MDV= 340122442 LenX= 340122442 LenY= 340086657 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72157722e+00 2.74034395e+00 -3.36474322e-03 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017900834 -0.003630953 -0.003987597 -0.008747485 0.014649598 0.008566967 -0.024469886 -0.041859575 0.006174473 -0.036865774 0.007757291 0.005538677 0.018980999 -0.029482795 -0.016822102 0.013811934 -0.022538833 0.004444230 -0.025866637 -0.003053005 -0.002432711 -0.022475293 -0.005904634 -0.020965250 0.011586220 -0.012997047 0.027853147 0.012002118 0.019782566 -0.004570392 0.020568345 0.005240138 -0.002855746 -0.007402254 0.022225184 0.004600852 -0.010901991 0.030469245 0.008263056 0.031925074 0.002849454 -0.008464514 0.008655430 -0.002378346 -0.001738225 -0.005343233 0.006507732 0.003713310 0.011384777 0.007626013 -0.000926208 0.002512402 0.014045084 -0.004914796 -0.000948693 -0.001298036 0.003611827 -0.001736133 -0.002015614 -0.002306665 -0.007474011 -0.001423936 -0.002619760 -0.006652811 -0.002669998 0.003765796 0.001391947 -0.007953811 0.000337817 0.000051873 -0.005766930 -0.005565490 -0.003831013 0.004805602 0.001562019 0.003574511 0.000112332 0.005485427 0.001915566 0.002505815 -0.005737358 0.005927505 -0.001297409 -0.002045917 -0.001184162 0.004740402 -0.004292370 0.001709843 0.000954463 0.006327503 0.041859575 0.012671924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.999995288113 -836.000039714175 -0.000044426062 -836.000039677596 0.000000036579 -836.000039941483 -0.000000263887 -836.000040058954 -0.000000117470 -836.000040082001 -0.000000023047 -836.000040082570 -0.000000000570 -836.000040082586 -0.000000000015 -836.000040082591 -0.000000000005 -836.000040083 9 8.322763808222e+02 -4.252106789209e+03 1.436277903972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 498073600 MDV= 340122442 LenX= 340122442 LenY= 340086657 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= 17766 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 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 -18.826482 -18.826357 -18.780294 -18.780206 -18.727736 -14.024007 -14.023948 -10.045522 -10.045482 -10.022243 -9.981652 -9.981494 -9.973354 -9.973301 -9.910008 -9.909985 -1.028531 -1.027132 -0.961637 -0.950642 -0.949924 -0.892056 -0.818513 -0.738801 -0.723455 -0.701499 -0.642408 -0.596060 -0.587544 -0.578417 -0.531334 -0.530618 -0.490583 -0.484309 -0.456657 -0.455639 -0.451394 -0.444244 -0.429814 -0.419472 -0.411864 -0.399959 -0.380235 -0.373619 -0.370074 -0.367386 -0.366001 -0.357865 -0.356360 -0.347583 -0.333019 -0.330667 -0.319637 -0.318950 -0.276783 -0.276450 -0.255496 -0.245319 -0.220991 -0.216076 -0.208940 -0.067760 -0.063021 0.003001 0.025636 0.037982 0.048992 0.069159 0.077024 0.083044 0.095517 0.100485 0.103804 0.115662 0.121064 0.122929 0.137468 0.146513 0.147828 0.152950 0.155228 0.163953 0.172912 0.174573 0.176684 0.180663 0.181472 0.205322 0.216134 0.222399 0.227284 0.239292 0.250134 0.255915 0.256336 0.257282 0.259607 0.267022 0.273716 0.285229 0.299530 0.300589 0.319248 0.326695 0.342096 0.346592 0.348823 0.356095 0.370916 0.392836 0.403156 0.404964 0.437514 0.438349 0.444859 0.458868 0.469730 0.479883 0.492424 0.507725 0.508417 0.547424 0.550395 0.594649 0.604552 0.642394 0.658081 0.687876 0.701844 0.738260 0.745802 0.758359 0.774969 0.786820 0.801044 0.810257 0.827533 0.831459 0.844870 0.849207 0.853512 0.863309 0.879252 0.887682 0.895647 0.932695 0.936410 0.955023 0.959766 0.998876 1.028661 1.042843 1.050724 1.051736 1.063911 1.067875 1.071472 1.091207 1.094325 1.179653 1.209787 1.255069 1.258978 1.270379 1.360861 1.435504 1.456332 1.637775 1.648713 1.661854 1.712383 1.728557 22.316966 22.401120 22.447774 22.470638 22.471674 22.588677 22.601633 22.604217 22.631560 31.458172 31.475458 41.480575 41.488548 41.527272 41.529534 41.552272 29.115661 29.115667 29.117020 29.117023 29.117873 22.045950 22.045953 15.955665 15.956801 15.959638 15.957294 15.956716 15.959763 15.959765 15.956517 15.956518 2.470357 2.497533 2.250369 2.810731 2.800486 2.192074 2.025145 1.634832 1.556771 1.654105 1.682829 1.666098 1.562455 1.526547 1.607148 1.767130 1.372941 1.674573 1.355264 1.784012 1.188796 1.572450 1.310846 2.374251 1.781578 1.594047 1.595156 1.547205 1.602103 1.310008 1.221410 1.425867 1.475168 2.338543 1.332973 1.409464 2.044831 2.066869 2.248894 2.241020 2.440802 2.389890 2.187779 1.908037 2.344981 2.311266 2.298197 2.341516 2.249450 2.270366 1.517457 1.199991 1.312609 1.336977 1.146197 1.405540 1.395516 1.551383 1.714495 1.701373 1.994822 1.178092 1.150067 1.186629 1.496158 1.652706 1.141043 1.165514 1.472988 1.745175 1.459095 2.204382 1.588716 1.523602 1.857353 1.683494 1.277873 1.453628 1.425218 1.819041 1.518491 1.367323 1.637778 1.619843 1.972595 1.474512 1.666920 2.037000 2.098956 2.221265 2.079096 2.934815 2.385494 2.125316 1.869145 1.686587 2.285925 2.306920 2.359937 2.116402 2.912449 2.378778 1.756686 2.740543 2.559255 3.268436 2.308718 2.132379 2.001921 2.666727 2.405273 2.492524 2.393926 2.501630 2.547781 2.470711 2.489726 2.502036 2.559575 2.655513 2.688507 2.815389 2.950006 3.019292 2.920438 2.789920 2.846580 2.936754 2.609375 2.956402 2.984992 2.946198 2.972473 2.886838 2.722996 2.651715 2.488113 2.500857 2.620080 2.625113 2.608355 2.757687 2.804714 2.922151 2.920467 2.776674 2.703571 3.529445 3.658962 3.526869 3.177166 5.063639 5.021007 5.130552 5.358158 5.345316 57.408306 57.397767 57.404795 57.404362 57.404580 57.401040 57.382356 57.385513 57.379784 80.072466 80.077355 105.850290 105.849827 105.840184 105.841758 105.846144 8.322763808222D+02 PT3799.100S Mon Jan 8 02:45:57 2018 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 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.227513 -0.221623 -0.236429 -0.190650 -0.185587 -0.391591 -0.405755 -0.252460 -0.242420 0.197400 0.238236 0.236015 -0.227813 -0.232586 -0.681257 -0.681813 0.286435 0.286938 0.335182 0.330044 0.227857 0.227843 0.228694 0.226752 0.219206 0.229900 0.228765 0.219215 0.230171 0.228845 0.00000 -14.02401 -14.02395 -10.04552 -10.04548 -10.02224 -9.98165 -9.98149 -9.97335 -9.97330 -9.91001 -9.90998 -1.02853 -1.02713 -0.96164 -0.95064 -0.94992 -0.89206 -0.81851 -0.73880 -0.72345 -0.70150 -0.64241 -0.59606 -0.58754 -0.57842 -0.53133 -0.53062 -0.49058 -0.48431 -0.45666 -0.45564 -0.45139 -0.44424 -0.42981 -0.41947 -0.41186 -0.39996 -0.38023 -0.37362 -0.37007 -0.36739 -0.36600 -0.35786 -0.35636 -0.34758 -0.33302 -0.33067 -0.31964 -0.31895 -0.27678 -0.27645 -0.25550 -0.24532 -0.22099 -0.21608 -0.20894 -0.06776 -0.06302 0.00300 0.02564 0.03798 0.04899 0.06916 0.07702 0.08304 0.09552 0.10048 0.10380 0.11566 0.12106 0.12293 0.13747 0.14651 0.14783 0.15295 0.15523 0.16395 0.17291 0.17457 0.17668 0.18066 0.18147 0.20532 0.21613 0.22240 0.22728 0.23929 0.25013 0.25592 0.25634 0.25728 0.25961 0.26702 0.27372 0.28523 0.29953 0.30059 0.31925 0.32670 0.34210 0.34659 0.34882 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 0.85927 0.95159 0.89606 1.19781 1.02468 1.19159 0.41377 0.21505 0.38927 1.13241 0.85927 0.95165 0.89588 1.01620 1.19963 1.19831 0.21539 0.40448 0.39813 1.13252 0.85920 0.97500 0.84211 1.06553 1.03844 1.27988 0.34932 0.26797 0.44006 1.13255 0.85914 0.97796 0.85626 1.05428 1.25505 1.06376 0.26211 0.43234 0.33826 1.13255 0.85914 0.97791 0.85640 1.26800 1.04842 1.05670 0.40100 0.29389 0.33841 1.15915 0.83122 0.82300 0.71863 1.12975 0.97588 1.00935 0.36337 0.15387 0.22011 1.15915 0.83122 0.82301 0.71857 1.10186 1.00444 1.00853 0.33873 0.18077 0.21813 1.17431 0.81401 0.72865 0.65791 0.90586 0.81638 0.88994 0.10395 0.01030 0.12332 1.17431 0.81401 0.72868 0.65800 0.83894 0.87572 0.89719 0.04116 0.06763 0.12939 1.17452 0.81443 0.79267 0.13443 0.80766 0.85195 0.82859 0.13520 0.08537 0.20037 1.17465 0.81391 0.80978 0.22865 0.84080 0.83558 0.75650 0.08705 0.07070 0.12774 1.17465 0.81391 0.80978 0.22830 0.89980 0.77863 0.75462 0.03254 0.12166 0.13046 1.17445 0.81421 0.75208 0.60322 0.86816 0.74087 0.96165 0.11781 0.04861 0.13677 1.17445 0.81421 0.75211 0.60327 0.65016 0.95826 0.96217 0.03069 0.13363 0.13893 1.17421 0.81437 0.72610 0.68364 0.91961 0.90133 0.90212 0.19913 0.17446 0.17579 1.17421 0.81437 0.72609 0.68367 0.91883 0.90132 0.90295 0.19783 0.17438 0.17726 0.50629 0.19912 0.50637 0.19933 0.48605 0.17500 0.48598 0.17489 0.51265 0.25557 0.51238 0.25014 0.51276 0.25585 0.51225 0.24968 0.50649 0.27517 0.50851 0.26022 0.50849 0.26025 0.50648 0.27513 0.50849 0.26012 0.50850 0.26019 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 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.271505 -0.271354 -0.250027 -0.231713 -0.232407 -0.384315 -0.384405 -0.224614 -0.225022 0.174826 0.254649 0.255648 -0.217846 -0.217885 -0.670768 -0.670913 0.294589 0.294300 0.338954 0.339130 0.231780 0.237481 0.231385 0.238072 0.218334 0.231267 0.231262 0.218392 0.231395 0.231310 0.00000 1.66279212e+00 2.70678229e+00 7.15543234e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2264 6.8800 0.1819 8.0765 -91.0707 -101.2054 -90.8979 -9.2479 -8.0207 4.5371 3.3206 -6.8141 3.4935 -9.2479 -8.0207 4.5371 57.1066 71.7965 -6.0024 -8.1138 21.3100 -6.1091 -15.1525 -19.3260 6.6743 -2.1239 -2477.5727 -2408.5402 -523.9180 140.1343 -69.8706 -50.7522 -17.4021 8.8035 -26.9572 -911.1970 -567.8055 -478.7217 44.1256 -35.4299 88.4014 0 -836.0000401 6.017E-9 5.537E-5 2.4687924,-5.0660902,2.5972979,-6.875597,-5.9631859,3.3732084 C01 [X(C9H14N2O5)] 1.6627921 2.7067823 0.0715543 @ -0.000075431 0.000119696 -0.000024318 0.000208280 0.000060394 -0.000071707 -0.000016468 -0.000093931 -0.000015656 0.000001161 0.000007395 0.000001485 -0.000003354 0.000039184 -0.000052105 0.000081342 0.000000275 -0.000007271 0.000052499 0.000047368 -0.000029537 -0.000030076 -0.000031616 -0.000011828 -0.000090577 -0.000075087 -0.000003609 -0.000016858 0.000146026 0.000031202 -0.000009326 -0.000028383 0.000022672 -0.000029106 -0.000130727 0.000149172 0.000131301 -0.000129939 0.000016872 -0.000233701 0.000032525 -0.000014065 -0.000017001 -0.000004114 0.000001084 0.000005540 0.000001545 -0.000010969 0.000022779 0.000018295 0.000012703 0.000021424 0.000020017 -0.000013000 -0.000020366 -0.000004433 0.000018422 0.000000113 -0.000011953 -0.000008516 -0.000019960 0.000012985 -0.000007584 -0.000022763 0.000007364 -0.000005463 0.000028296 -0.000002431 0.000007623 0.000024707 -0.000009948 0.000010074 -0.000001774 0.000001473 -0.000005086 -0.000001279 0.000002888 0.000003414 0.000005604 0.000003547 0.000004723 0.000003209 -0.000003196 0.000005832 0.000004954 0.000003032 -0.000004050 -0.000003172 0.000001749 -0.000000511 216.10669999999988 AuxInfo=1/0/N:15,16,13,14,8,9,11,12,10,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:30OOO1O1O1NNCCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s3s6s7;s1s4s8;s2s5s9;s1;s2;s13;s14;s8;s9;s6;s7;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227259 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.10669999999988 0 1 AuxInfo=1/0/N:15,16,13,14,8,9,11,12,10,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:30OOO1O1O1NNCCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s3s6s7;s1s4s8;s2s5s9;s1;s2;s13;s14;s8;s9;s6;s7;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6068.inp" -scrdir="/scratch/" chk=000227259-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 000227259 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000227 0.000059 0.128643 0.031497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.476353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.5524957275 188 440 188 61 61 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 0 216.10669999999988 AuxInfo=1/0/N:15,16,13,14,8,9,11,12,10,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:30OOO1O1O1NNCCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s3s6s7;s1s4s8;s2s5s9;s1;s2;s13;s14;s8;s9;s6;s7;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.028489 0.000000 5.444907 5.436225 0.000000 2.332588 5.137414 4.623135 0.000000 5.133020 2.332243 4.630576 6.114799 0.000000 3.668050 3.818063 2.387027 2.852130 4.108054 0.000000 3.826168 3.665727 2.386879 4.099902 2.853064 2.253455 0.000000 2.426321 2.867700 3.594560 2.471803 3.719352 1.464203 2.358875 0.000000 2.870134 2.427687 3.594832 3.715395 2.470768 2.359179 1.464489 1.567222 0.000000 4.303571 4.296093 1.255103 3.773921 3.780083 1.410907 1.410887 2.385376 2.385662 0.000000 1.387149 4.014338 4.422108 1.250453 5.019687 2.486146 3.300949 1.544298 2.615226 3.340996 0.000000 4.012120 1.386711 4.422477 5.020148 1.250593 3.302327 2.485986 2.616526 1.544348 3.341266 3.891220 0.000000 1.502832 5.440830 6.592496 2.773946 6.591517 4.917479 5.151317 3.821982 4.336171 5.553659 2.455059 5.493486 0.000000 5.440106 1.503043 6.582501 6.597599 2.773578 5.143672 4.914751 4.334707 3.823227 5.545641 5.496326 2.454892 6.788653 0.000000 2.430293 5.792347 7.688650 4.259753 6.925933 6.087264 5.923652 4.839207 4.982477 6.599291 3.720930 5.917324 1.523788 6.970320 0.000000 5.802984 2.430300 7.658408 6.930015 4.259057 5.895318 6.080221 4.971719 4.841632 6.575188 5.920637 3.720426 6.986180 1.523743 7.115291 0.000000 2.818425 2.350888 4.417391 3.000950 3.829623 2.147753 3.245641 1.105058 2.200063 3.250902 2.141792 2.643343 4.168636 3.709147 5.085217 4.096017 0.000000 2.355194 2.827676 4.417387 3.823430 2.994370 3.245691 2.147887 2.200064 1.105092 3.251080 2.641245 2.141726 3.711299 4.177039 4.113368 5.107742 2.793468 0.000000 4.117715 4.632594 2.693989 2.693266 5.088788 1.019623 3.191721 2.176788 3.337919 2.110418 2.774956 4.269275 5.177574 5.921741 6.493034 6.518060 2.666179 4.146257 0.000000 4.640831 4.117264 2.694012 5.079126 2.693541 3.192280 1.019653 3.337975 2.177368 2.110687 4.267314 2.775563 5.929539 5.176548 6.551527 6.490253 4.147022 2.665970 4.106161 0.000000 2.120179 5.766204 7.034597 2.709682 7.187134 5.151204 5.802815 4.107698 4.931521 6.008693 2.700086 6.011634 1.104664 7.072917 2.202447 7.067225 4.254603 4.472415 5.238241 6.667581 0.000000 2.120365 6.137739 6.372639 2.716658 7.002222 5.002641 5.162104 4.154464 4.641990 5.475260 2.707099 5.978201 1.104365 7.553127 2.202097 7.884807 4.722040 4.050906 5.187748 5.904864 1.791182 0.000000 5.752824 2.119891 7.049000 7.185765 2.731954 5.807041 5.166523 4.931458 4.116310 6.020282 6.007530 2.712223 7.055750 1.104666 7.033282 2.202347 4.466088 4.262694 6.670033 5.260635 7.465996 7.809641 0.000000 6.139766 2.120732 6.353577 7.017508 2.693649 5.159505 4.984758 4.646640 4.146599 5.460209 5.987206 2.694598 7.556983 1.104321 7.871425 2.202302 4.065725 4.717356 5.907418 5.163921 7.832351 8.243843 1.791235 0.000000 3.402099 6.874896 8.579493 4.904876 8.026062 7.013726 6.923194 5.826683 6.049698 7.539821 4.582605 7.020290 2.161509 8.030876 1.105125 8.094142 6.073413 5.186394 7.331527 7.549194 2.550425 2.553167 8.088365 8.948148 0.000000 2.688584 5.771312 7.500924 4.683687 6.564541 6.162527 5.592913 4.952762 4.764886 6.445077 4.005200 5.694262 2.178826 6.930617 1.103297 7.274257 5.339822 3.764316 6.691244 6.077763 3.116435 2.548165 6.851460 7.811980 1.789241 0.000000 2.683471 5.365716 8.066159 4.678131 6.752816 6.278799 6.182949 4.907800 5.040087 6.898753 3.996665 5.720858 2.178675 6.394820 1.103232 6.370352 4.925021 4.206938 6.726608 6.814627 2.551715 3.115885 6.447519 7.367630 1.789986 1.791161 0.000000 6.883256 3.402221 8.550893 8.031137 4.904491 6.898029 7.007235 6.040852 5.828954 7.517593 7.023692 4.582364 8.044060 2.161565 8.089154 1.105133 5.172784 6.093460 7.519285 7.328926 8.121726 8.958480 2.549996 2.554124 9.047994 8.221706 7.292471 0.000000 5.795605 2.689293 7.448014 6.577460 4.669707 5.552234 6.140918 4.753245 4.949414 6.403153 5.705752 3.996591 6.965050 2.178492 7.293107 1.103301 3.751842 5.361808 6.032272 6.670331 6.904886 7.845393 3.116159 2.547439 8.247762 7.576614 6.590142 1.789206 0.000000 5.372728 2.682635 8.043504 6.745527 4.690360 6.150634 6.283233 5.022716 4.916833 6.880372 5.716145 4.003960 6.406066 2.178896 6.368463 1.103250 4.172510 4.958687 6.772409 6.740779 6.474047 7.376492 2.552368 3.116180 7.295041 6.571958 5.531398 1.789931 1.791261 0.000000 C9H14N2O5 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 0 216.10669999999988 AuxInfo=1/0/N:15,16,13,14,8,9,11,12,10,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,12.1,13.1,14.1/rA:30OOO1O1O1NNCCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s3s6s7;s1s4s8;s2s5s9;s1;s2;s13;s14;s8;s9;s6;s7;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5004630 0.3856037 0.2583785 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= 39718 LenC2= 6962 LenP2D= 22671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.67D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -835.582161209173 -835.205136095271 0.377025113902 -835.836799534686 -0.631663439415 -835.918019445976 -0.081219911290 -835.976651628597 -0.058632182621 -835.997139236842 -0.020487608245 -835.999934971968 -0.002795735126 -836.000115530731 -0.000180558762 -836.000128083117 -0.000012552387 -836.000080197216 0.000047885901 -836.000079493539 0.000000703677 -836.000080514189 -0.000001020650 -836.000080529937 -0.000000015748 -836.000080561051 -0.000000031114 -836.000080565102 -0.000000004051 -836.000080565356 -0.000000000254 -836.000080565360 -0.000000000005 -836.000080565 17 8.322761807242e+02 -4.252106508501e+03 1.436277751484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208720. 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= 17766 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= 8.33D-15 1.08D-09 XBig12= 1.73D+02 6.67D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 1.19D+02 2.77D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 4.77D-01 1.16D-01. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 3.66D-04 2.87D-03. 64 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 6.71D-08 4.23D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 7.55D-12 5.01D-07. 1 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 1.19D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 434 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.468 0.104 143.390 -5.374 0.077 105.681 184.830 0.213 239.401 -26.436 0.291 193.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1454.300S Mon Jan 8 02:52:16 2018 -18.82648 -18.82636 -18.78029 -18.78020 -18.72774 -14.02401 -14.02396 -10.04552 -10.04548 -10.02226 -9.98166 -9.98151 -9.97335 -9.97330 -9.91001 -9.90999 -1.02853 -1.02713 -0.96164 -0.95064 -0.94992 -0.89206 -0.81851 -0.73880 -0.72346 -0.70150 -0.64241 -0.59606 -0.58755 -0.57842 -0.53134 -0.53062 -0.49059 -0.48431 -0.45666 -0.45564 -0.45139 -0.44424 -0.42981 -0.41947 -0.41186 -0.39996 -0.38024 -0.37362 -0.37007 -0.36739 -0.36600 -0.35787 -0.35636 -0.34759 -0.33302 -0.33067 -0.31964 -0.31895 -0.27678 -0.27645 -0.25549 -0.24532 -0.22099 -0.21608 -0.20894 -0.06776 -0.06302 0.00300 0.02563 0.03798 0.04899 0.06915 0.07702 0.08304 0.09552 0.10049 0.10380 0.11566 0.12105 0.12293 0.13747 0.14651 0.14783 0.15295 0.15523 0.16395 0.17291 0.17457 0.17670 0.18065 0.18147 0.20532 0.21616 0.22238 0.22725 0.23927 0.25012 0.25591 0.25633 0.25726 0.25960 0.26702 0.27372 0.28523 0.29952 0.30055 0.31920 0.32668 0.34208 0.34659 0.34879 0.35609 0.37092 0.39282 0.40309 0.40494 0.43751 0.43833 0.44480 0.45888 0.46974 0.47982 0.49242 0.50773 0.50840 0.54742 0.55039 0.59468 0.60456 0.64241 0.65809 0.68789 0.70187 0.73827 0.74580 0.75836 0.77495 0.78683 0.80102 0.81024 0.82751 0.83146 0.84487 0.84920 0.85350 0.86331 0.87924 0.88765 0.89565 0.93271 0.93640 0.95502 0.95975 0.99887 1.02867 1.04283 1.05073 1.05174 1.06391 1.06787 1.07147 1.09118 1.09430 1.17964 1.20977 1.25505 1.25897 1.27034 1.36086 1.43547 1.45631 1.63777 1.64871 1.66185 1.71238 1.72856 22.31696 22.40111 22.44777 22.47064 22.47168 22.58867 22.60163 22.60422 22.63155 31.45816 31.47545 41.48058 41.48855 41.52728 41.52954 41.55227 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 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.271511 -0.271362 -0.249951 -0.231725 -0.232401 -0.384137 -0.384313 -0.224922 -0.225064 0.174566 0.254762 0.255660 -0.217802 -0.217804 -0.670758 -0.670924 0.294633 0.294359 0.338962 0.339136 0.231771 0.237467 0.231363 0.238062 0.218328 0.231259 0.231255 0.218395 0.231385 0.231311 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 O O O O O N N C C C C C C C C C -0.271511 -0.271362 -0.249951 -0.231725 -0.232401 -0.045175 -0.045177 0.069710 0.069294 0.174566 0.254762 0.255660 0.251436 0.251622 0.010084 0.010166 0.00000 -1.74240511e-02 -3.17770933e+00 3.17429313e-03 1.25467560e+02 1.03799167e-01 1.43390116e+02 -5.37360818e+00 7.65541758e-02 1.05680980e+02 -8.7402 -0.0007 -0.0004 -0.0003 6.6551 7.1766 14.4243 27.9532 39.6496 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 12.7864 27.8449 39.6088 56.5416 61.2700 75.8066 93.2304 107.9524 140.2632 143.5394 215.3393 216.9381 250.1236 255.4951 304.7142 306.2932 331.4437 332.6978 396.4223 421.8787 467.1845 521.1345 527.7767 541.4234 592.1592 691.6537 695.2284 722.0661 770.7023 797.0838 798.1824 807.4567 814.5995 821.3272 906.2965 922.4714 947.0879 991.8268 1017.3100 1020.0577 1062.6824 1111.7485 1112.4713 1134.7123 1135.1252 1139.1543 1141.2268 1178.4503 1210.7868 1248.9785 1249.7265 1255.9263 1281.0616 1328.7307 1345.6300 1355.3074 1356.4789 1363.9971 1380.9728 1400.4838 1401.3163 1464.1156 1464.3150 1472.9387 1473.3647 1485.4315 1485.5730 1635.4984 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