Gaussian 09 GINC-KIMIK2035 CBGUSER 000274887 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:12,13,9,10,7,14,15,5,8,11,6,16,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s3s5;s1;s7;s2s10;s9;s8;s11;s14;s2s4s15;s5;s5;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14939.inp" -scrdir="/scratch/" chk=000274887.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274887 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 12 12 12 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 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 1.0078250 1.0078250 1.0078250 0 0 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 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 5 5 5 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 6 9 11 16 8 16 6 8 17 18 7 10 19 13 12 20 21 11 22 14 23 24 25 26 27 28 15 29 16 30 1.3646 1.4681 1.4198 1.4362 1.2078 1.1937 1.5004 1.5241 1.1175 1.1146 1.3508 1.4457 1.0961 1.4951 1.5141 1.1045 1.1041 1.3432 1.0974 1.475 1.0973 1.0989 1.0991 1.1007 1.1019 1.0983 1.3456 1.0798 1.4882 1.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 6 6 6 8 8 17 1 1 5 6 6 10 3 3 5 1 1 1 12 12 20 7 7 11 2 2 10 9 9 9 23 23 24 8 8 8 26 26 27 11 11 15 14 14 16 2 2 4 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 16 8 17 18 17 18 18 5 7 7 10 19 19 5 13 13 12 20 21 20 21 21 11 22 22 10 14 14 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 4 15 15 120.6418 107.7189 113.8386 110.2434 109.9638 108.4655 109.5879 104.2993 106.2012 130.3566 123.4422 127.6626 117.3836 114.9412 120.1225 123.4135 116.4557 103.1102 107.6901 108.5363 113.0542 113.1308 110.8053 123.3609 117.9687 118.63 118.0136 107.7685 134.2173 111.1662 111.5753 111.4972 107.8766 107.8617 106.6468 111.4011 111.0123 112.6593 106.8821 107.9116 106.6782 108.9272 122.1389 128.9337 108.9124 130.1003 120.9873 117.9764 106.6729 135.3505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 6 16 16 11 11 8 8 17 17 18 18 6 6 17 17 18 18 1 1 5 5 6 6 19 19 3 3 3 5 5 5 1 1 1 20 20 20 21 21 21 7 7 22 22 2 2 10 10 11 11 29 29 14 14 30 30 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 6 6 9 9 9 11 11 16 16 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 5 7 12 20 21 10 14 4 15 1 7 1 7 1 7 3 13 3 13 3 13 10 19 10 19 11 22 11 22 26 27 28 26 27 28 23 24 25 23 24 25 23 24 25 2 14 2 14 15 29 15 29 16 30 16 30 2 4 2 4 -167.988 11.9953 169.1898 -71.0533 48.9577 -179.7016 0.0566 179.8217 -0.0486 -119.7655 60.2497 2.3767 -177.608 116.8357 -63.149 -137.4854 43.535 99.3968 -79.5827 -13.8826 167.1378 4.9456 -176.4153 -175.0736 3.5654 -151.7464 30.6027 29.5864 -148.0646 -13.5628 105.4278 -135.0006 165.3798 -75.6296 43.942 177.9815 -61.5487 57.5837 61.9924 -177.5377 -58.4053 -64.99 55.4799 174.6123 -178.5753 1.7459 -0.939 179.3822 -0.0439 -179.8908 179.6583 -0.1886 0.0131 179.9791 179.8465 -0.1875 0.0218 -179.8152 -179.9479 0.2151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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= 6871 LenP2D= 22503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.62D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00192 0.00271 0.00535 0.00568 0.00915 0.01197 0.01562 0.01666 0.01867 0.02158 0.02175 0.02262 0.02440 0.02743 0.02869 0.03184 0.04235 0.05243 0.05391 0.05604 0.05683 0.05801 0.05815 0.06524 0.06717 0.07403 0.09504 0.11049 0.12725 0.13857 0.14357 0.15046 0.15299 0.15902 0.15998 0.16011 0.16041 0.16079 0.16102 0.16515 0.20554 0.21867 0.22108 0.22365 0.22684 0.23693 0.24382 0.24631 0.25024 0.25084 0.25793 0.27075 0.30438 0.31051 0.31892 0.32060 0.32374 0.32646 0.33047 0.33346 0.33432 0.33523 0.33721 0.33789 0.33810 0.33951 0.33993 0.34016 0.34095 0.34218 0.35995 0.36267 0.36639 0.36916 0.39882 0.41014 0.49430 0.52501 0.53948 0.56042 0.66914 0.85856 1.05236 RFO step: Lambda=-4.66244661D-08. 1 2 3 0.00248335 0.00000246 0.00000000 0.00000141 0.00000002 0.00000002 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 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 2.63179 2.80933 2.68226 2.78491 2.37605 2.34845 2.87606 2.92591 2.08601 2.08189 2.62002 2.72150 2.07376 2.87192 2.88133 2.09155 2.09104 2.61457 2.06410 2.74437 2.08796 2.08456 2.08501 2.08018 2.08681 2.09372 2.60614 2.05974 2.78317 2.05682 2.13707 1.87460 1.92631 1.89355 1.92988 1.91815 1.88230 1.91378 1.90689 2.27576 2.09987 2.30041 1.96123 2.02154 2.10212 2.14562 2.03543 1.85914 1.90216 1.89663 1.94858 1.94378 1.91182 2.15855 2.11713 2.00744 2.07378 1.89791 2.31149 1.91599 1.93391 1.93650 1.89170 1.89089 1.89371 1.93004 1.93561 1.90566 1.93086 1.89681 1.86312 1.89704 2.17354 2.21258 1.90807 2.23978 2.13533 2.11138 1.84715 2.32465 3.08314 -0.01846 -3.08745 -0.98271 1.09970 3.13931 0.00140 3.14090 -0.00129 -1.74061 1.36570 0.36197 -2.81491 2.46133 -0.71554 -1.80856 1.32782 2.38686 -0.75994 0.30133 -2.84547 -0.04990 3.09634 3.13543 -0.00151 3.12661 -0.02822 -0.01976 3.10860 0.25065 2.39938 -1.83557 -2.88559 -0.73686 1.31138 -3.13134 -1.04246 1.06235 1.07720 -3.11711 -1.01229 -1.06603 1.02284 3.12766 3.12860 -0.01770 -0.00051 3.13637 -0.00096 3.13409 -3.13819 -0.00314 0.00012 3.13895 -3.13474 0.00408 0.00072 -3.14158 -3.13830 0.00259 -0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00006 0.00000 -0.00004 -0.00005 -0.00001 0.00005 -0.00001 -0.00006 0.00004 0.00007 0.00001 0.00002 0.00007 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00004 0.00005 -0.00014 0.00008 -0.00001 0.00006 -0.00005 0.00006 0.00009 0.00003 -0.00011 0.00015 -0.00006 -0.00009 0.00005 -0.00008 0.00003 -0.00001 -0.00004 0.00008 -0.00011 0.00009 -0.00001 -0.00003 0.00009 -0.00006 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00006 0.00002 0.00003 -0.00001 -0.00010 0.00039 -0.00020 0.00004 -0.00002 -0.00012 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00207 0.00191 -0.00215 -0.00230 -0.00230 -0.00045 -0.00029 -0.00021 0.00012 -0.00166 -0.00151 -0.00161 -0.00147 -0.00149 -0.00135 -0.00119 -0.00112 -0.00124 -0.00117 -0.00132 -0.00126 0.00039 0.00060 0.00022 0.00042 0.00068 0.00109 0.00047 0.00088 0.00116 0.00141 0.00137 0.00109 0.00134 0.00130 -0.00027 -0.00023 -0.00028 -0.00017 -0.00013 -0.00018 -0.00013 -0.00009 -0.00014 0.00011 -0.00011 -0.00028 -0.00050 0.00035 0.00008 0.00055 0.00028 -0.00027 -0.00012 0.00001 0.00016 0.00009 0.00049 -0.00005 0.00035 -0.00011 -0.00001 0.00000 0.00005 0.00001 -0.00004 0.00001 0.00001 0.00005 -0.00006 -0.00003 0.00002 0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00005 -0.00012 0.00011 0.00003 0.00006 -0.00003 -0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00006 -0.00012 0.00010 0.00001 -0.00010 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00013 0.00040 -0.00009 -0.00006 -0.00008 0.00002 0.00004 0.00018 0.00008 -0.00008 -0.00032 -0.00015 -0.00039 -0.00020 -0.00044 0.00023 0.00018 0.00039 0.00034 0.00037 0.00033 -0.00047 -0.00036 -0.00017 -0.00006 0.00039 -0.00003 0.00028 -0.00015 0.00037 0.00057 0.00041 0.00042 0.00062 0.00046 0.00005 0.00005 0.00003 0.00003 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00049 -0.00052 -0.00009 -0.00012 -0.00015 0.00010 -0.00012 0.00012 0.00020 0.00013 -0.00005 -0.00012 -0.00017 -0.00029 -0.00011 -0.00023 -0.00015 -0.00007 -0.00001 0.00001 -0.00003 -0.00005 0.00006 0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00010 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00004 -0.00019 -0.00004 0.00009 0.00010 0.00001 0.00003 0.00006 0.00007 -0.00014 0.00018 -0.00008 -0.00010 0.00006 -0.00011 0.00005 0.00000 -0.00003 0.00005 -0.00008 0.00009 -0.00002 -0.00007 0.00015 -0.00008 -0.00005 -0.00001 0.00006 0.00003 -0.00001 -0.00006 0.00001 0.00004 -0.00001 -0.00006 0.00045 -0.00032 0.00014 -0.00001 -0.00022 0.00001 0.00004 -0.00005 0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00003 0.00220 0.00231 -0.00224 -0.00236 -0.00238 -0.00044 -0.00025 -0.00003 0.00020 -0.00174 -0.00184 -0.00176 -0.00186 -0.00170 -0.00179 -0.00096 -0.00094 -0.00085 -0.00083 -0.00095 -0.00093 -0.00007 0.00024 0.00005 0.00036 0.00108 0.00106 0.00075 0.00074 0.00153 0.00198 0.00178 0.00151 0.00196 0.00176 -0.00022 -0.00019 -0.00025 -0.00013 -0.00010 -0.00016 -0.00011 -0.00008 -0.00014 -0.00038 -0.00063 -0.00037 -0.00061 0.00020 0.00018 0.00043 0.00040 -0.00007 0.00001 -0.00005 0.00003 -0.00008 0.00020 -0.00015 0.00012 2.63164 2.80927 2.68225 2.78492 2.37601 2.34841 2.87612 2.92591 2.08600 2.08188 2.62006 2.72154 2.07379 2.87190 2.88134 2.09156 2.09105 2.61459 2.06411 2.74436 2.08795 2.08457 2.08501 2.08015 2.08677 2.09382 2.60615 2.05975 2.78321 2.05684 2.13706 1.87464 1.92612 1.89351 1.92998 1.91825 1.88231 1.91381 1.90695 2.27583 2.09973 2.30059 1.96114 2.02144 2.10218 2.14551 2.03548 1.85913 1.90213 1.89668 1.94850 1.94388 1.91180 2.15847 2.11729 2.00736 2.07373 1.89789 2.31155 1.91602 1.93390 1.93644 1.89172 1.89093 1.89369 1.92997 1.93606 1.90534 1.93100 1.89680 1.86290 1.89705 2.17358 2.21253 1.90808 2.23973 2.13537 2.11139 1.84712 2.32468 3.08534 -0.01615 -3.08970 -0.98507 1.09732 3.13888 0.00115 3.14087 -0.00109 -1.74235 1.36386 0.36020 -2.81677 2.45964 -0.71734 -1.80952 1.32688 2.38601 -0.76077 0.30038 -2.84640 -0.04997 3.09658 3.13548 -0.00115 3.12768 -0.02716 -0.01901 3.10934 0.25218 2.40136 -1.83378 -2.88408 -0.73491 1.31314 -3.13156 -1.04265 1.06210 1.07707 -3.11721 -1.01246 -1.06614 1.02276 3.12752 3.12822 -0.01833 -0.00088 3.13575 -0.00076 3.13427 -3.13777 -0.00274 0.00005 3.13896 -3.13479 0.00411 0.00064 -3.14138 -3.13845 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.009602 0.002483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.349275e-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 5 5 5 6 7 7 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 6 9 11 16 8 16 6 8 17 18 7 10 19 13 12 20 21 11 22 14 23 24 25 26 27 28 15 29 16 30 1.3927 1.4866 1.4194 1.4737 1.2573 1.2427 1.5219 1.5483 1.1039 1.1017 1.3865 1.4402 1.0974 1.5198 1.5247 1.1068 1.1065 1.3836 1.0923 1.4523 1.1049 1.1031 1.1033 1.1008 1.1043 1.1079 1.3791 1.09 1.4728 1.0884 -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 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 6 11 6 6 6 8 8 17 1 1 5 6 6 10 3 3 5 1 1 1 12 12 20 7 7 11 2 2 10 9 9 9 23 23 24 8 8 8 26 26 27 11 11 15 14 14 16 2 2 4 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 16 8 17 18 17 18 18 5 7 7 10 19 19 5 13 13 12 20 21 20 21 21 11 22 22 10 14 14 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 4 15 15 122.4448 107.4068 110.3693 108.4924 110.5741 109.902 107.8477 109.6513 109.2565 130.3914 120.3138 131.804 112.37 115.8255 120.4427 122.935 116.6216 106.5208 108.9859 108.6688 111.6457 111.3706 109.5393 123.6756 121.3029 115.0176 118.8188 108.7421 132.4387 109.7779 110.8048 110.9532 108.3867 108.34 108.5014 110.5831 110.9022 109.1864 110.6301 108.6792 106.7487 108.6924 124.5347 126.7717 109.3245 128.3301 122.3452 120.9734 105.8341 133.1925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 6 16 16 11 11 8 8 17 17 18 18 6 6 17 17 18 18 1 1 5 5 6 6 19 19 3 3 3 5 5 5 1 1 1 20 20 20 21 21 21 7 7 22 22 2 2 10 10 11 11 29 29 14 14 30 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 6 6 9 9 9 11 11 16 16 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 5 7 12 20 21 10 14 4 15 1 7 1 7 1 7 3 13 3 13 3 13 10 19 10 19 11 22 11 22 26 27 28 26 27 28 23 24 25 23 24 25 23 24 25 2 14 2 14 15 29 15 29 16 30 16 30 2 4 2 176.6508 -1.0575 -176.898 -56.3052 63.0082 179.8695 0.08 179.9603 -0.074 -99.7294 78.2489 20.7392 -161.2826 141.0241 -40.9977 -103.623 76.0787 136.7572 -43.5412 17.2649 -163.0335 -2.8591 177.4071 179.6471 -0.0866 179.1413 -1.6168 -1.1322 178.1097 14.3614 137.4743 -105.1702 -165.3321 -42.2192 75.1363 -179.4124 -59.7287 60.8683 61.7192 -178.5971 -58.0001 -61.0792 58.6044 179.2014 179.2559 -1.0142 -0.0293 179.7006 -0.0552 179.5701 -179.8053 -0.18 0.007 179.8483 -179.6076 0.2337 0.0413 -179.9991 -179.8114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:12,13,9,10,7,14,15,5,8,11,6,16,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s3s5;s1;s7;s2s10;s9;s8;s11;s14;s2s4s15;s5;s5;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.300928 0.000000 4.528870 7.519830 0.000000 7.513090 2.257451 9.515124 0.000000 2.292572 6.221882 2.372593 8.361563 0.000000 1.364611 4.856204 3.546489 7.048594 1.500398 0.000000 2.464606 3.731359 3.969069 5.868862 2.511952 1.350845 0.000000 3.421971 6.754811 1.207824 8.862374 1.524058 2.534233 3.136665 0.000000 1.468146 4.678130 5.906927 6.795087 3.693271 2.461668 3.006202 4.792362 0.000000 3.120984 2.368802 5.341144 4.589765 3.886148 2.510221 1.445672 4.473746 2.970394 0.000000 4.374652 1.419756 6.192663 3.418805 4.947863 3.684264 2.455557 5.489926 4.091546 1.343187 0.000000 2.335906 6.033763 6.802815 8.049122 4.538325 3.638653 4.440009 5.686941 1.514120 4.480615 5.563804 0.000000 3.585301 6.688974 2.383907 8.831845 2.566779 2.971916 3.465858 1.495101 4.780869 4.496034 5.612083 5.646805 0.000000 5.358028 2.338701 6.376904 3.486035 5.440467 4.444561 3.170574 5.924224 5.269948 2.596754 1.475011 6.725133 6.302624 0.000000 6.525136 2.346086 7.686459 2.483393 6.773452 5.715675 4.443146 7.243796 6.235531 3.620726 2.296495 7.647095 7.540762 1.345602 0.000000 6.548832 1.436242 8.364946 1.193662 7.239666 5.976216 4.759282 7.742863 5.978198 3.565297 2.306447 7.321352 7.802080 2.307296 1.488228 0.000000 2.283403 7.010963 2.957639 9.189721 1.117514 2.158783 3.414149 2.156498 3.724398 4.668756 5.813683 4.196155 2.979013 6.408432 7.722569 8.101985 0.000000 3.028130 6.463163 2.516659 8.476147 1.114626 2.153039 2.862539 2.168910 4.298601 4.261675 5.111060 5.144346 3.494035 5.325194 6.657594 7.317078 1.762535 0.000000 3.398412 4.087644 3.529130 6.031831 2.697188 2.094853 1.096142 2.995177 4.084316 2.151270 2.703941 5.488925 3.541821 2.929699 4.256118 4.866850 3.769230 2.781297 0.000000 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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 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 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 1.13234 0.85930 0.95021 0.88644 1.17735 1.00009 1.26527 0.36828 0.15862 0.44173 1.13244 0.85918 0.95859 0.89866 1.00164 1.21277 1.19957 0.17345 0.42194 0.40838 1.13246 0.85920 0.97747 0.83194 0.98221 1.13157 1.28830 0.33944 0.24713 0.37423 1.13245 0.85920 0.97950 0.81589 1.16431 1.12146 1.12513 0.26510 0.34882 0.33287 1.17420 0.81409 0.72421 0.70768 0.89007 0.91324 0.90958 0.17266 0.12368 0.18627 1.17444 0.81391 0.77539 0.29195 0.93913 0.77709 0.81736 0.00558 -0.06089 0.12165 1.17420 0.81414 0.73747 0.47886 0.89847 0.91611 0.86559 0.06233 0.19529 0.22799 1.17462 0.81390 0.79974 0.31008 0.68429 0.86547 0.92236 0.14484 0.04281 0.03132 1.17441 0.81416 0.75183 0.60813 0.86366 0.77815 0.94740 0.09953 0.03812 0.16837 1.17431 0.81398 0.75139 0.51434 0.92444 0.85852 0.85826 0.01324 0.15157 0.18569 1.17443 0.81394 0.77120 0.36039 0.89127 0.83921 0.81824 -0.14625 0.09323 0.05454 1.17419 0.81431 0.72553 0.68982 0.90805 0.88843 0.93769 0.18760 0.14931 0.22483 1.17415 0.81427 0.72713 0.70931 0.93323 0.94577 0.88100 0.21986 0.23786 0.14749 1.17439 0.81403 0.76188 0.50830 0.93602 0.83245 0.85403 0.02982 0.18834 0.18215 1.17434 0.81412 0.75608 0.51918 0.95304 0.83886 0.84226 0.06699 0.19234 0.17176 1.17456 0.81393 0.80320 0.25011 0.81029 0.82708 0.84555 0.09028 0.15318 0.14606 0.49738 0.24594 0.50149 0.24686 0.51161 0.25077 0.51958 0.27201 0.51374 0.24800 0.51196 0.24807 0.50980 0.27107 0.50998 0.25637 0.50975 0.25733 0.50623 0.23764 0.50312 0.23633 0.50753 0.24545 0.51568 0.22216 0.51255 0.21132 -3.6837 1.5571 -1.4262 4.2460 -116.7270 -96.5021 -95.0623 -20.0395 -17.3596 -4.2659 -13.9632 6.2617 7.7015 -20.0395 -17.3596 -4.2659 -17.6198 81.1765 58.5823 64.4296 7.4166 -9.5384 20.7727 7.8119 36.3513 22.0630 -5454.9870 -1713.0968 -465.9676 -397.8861 -593.6134 -288.2508 -146.7218 -266.3775 -88.8230 -1218.9980 -930.0256 -366.8698 -123.7848 -184.0790 -71.8091 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 0 208.12599999999992 AuxInfo=1/0/N:12,13,9,10,7,14,15,5,8,11,6,16,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s3s5;s1;s7;s2s10;s9;s8;s11;s14;s2s4s15;s5;s5;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554398 0.000000 4.378228 6.949592 0.000000 7.919074 2.366711 8.854306 0.000000 2.377806 6.288963 2.439472 8.496744 0.000000 1.392682 4.992743 3.363228 7.292609 1.521947 0.000000 2.522754 3.765544 3.652231 5.993623 2.523625 1.386456 0.000000 3.291167 6.800902 1.257349 8.904705 1.548326 2.520728 3.233120 0.000000 1.486635 5.056834 5.618265 7.384184 3.805942 2.524112 3.095127 4.601953 0.000000 3.249371 2.412927 4.939117 4.734979 3.924342 2.580362 1.440156 4.566745 3.144638 0.000000 4.622181 1.419389 5.587879 3.506702 4.991269 3.818369 2.489581 5.488251 4.477132 1.383570 0.000000 2.413308 6.439871 6.607909 8.710691 4.736893 3.750207 4.559395 5.460144 1.524737 4.661394 5.973400 0.000000 3.448439 7.522669 2.443031 9.678322 2.610703 3.249812 4.157768 1.519753 4.593346 5.306547 6.342772 5.103807 0.000000 5.609307 2.334172 5.500885 3.549632 5.395014 4.546025 3.164707 5.721334 5.728730 2.595201 1.452257 7.248044 6.768982 0.000000 6.839833 2.350612 6.797844 2.493799 6.769888 5.863046 4.476761 7.067533 6.776345 3.662494 2.301034 8.269074 8.066840 1.379111 0.000000 6.875928 1.473712 7.636906 1.242746 7.298633 6.148751 4.817507 7.702348 6.494004 3.639080 2.331956 7.900276 8.535739 2.327087 1.472789 0.000000 2.384418 7.103953 3.232828 9.372939 1.103867 2.144897 3.393585 2.186199 3.862336 4.701159 5.876365 4.471238 2.768627 6.397048 7.761809 8.201757 0.000000 3.241949 6.363646 2.543514 8.447274 1.101690 2.169908 2.727503 2.157924 4.593563 4.136207 5.005575 5.624104 3.501496 5.175908 6.541699 7.226084 1.802829 0.000000 3.410443 4.099828 3.137413 6.098800 2.589614 2.069935 1.097388 3.090806 4.166279 2.157606 2.690450 5.597323 4.296803 2.817632 4.196335 4.866007 3.622113 2.429992 0.000000 2.122666 4.542960 5.547220 6.815006 4.156352 2.800010 3.041371 4.649423 1.106800 2.839011 4.056420 2.189705 4.563444 5.327129 6.297443 5.958599 4.426659 4.965296 4.090731 0.000000 2.118402 4.582986 6.152786 6.866818 4.208071 2.838940 3.111531 5.227158 1.106533 2.888703 4.130913 2.186057 5.463366 5.439320 6.402182 6.026308 4.313852 4.785828 4.182174 1.807938 0.000000 3.118204 2.542393 5.699868 4.891849 4.427952 2.933696 2.213981 5.140794 2.524804 1.092277 2.094166 3.957523 5.645517 3.497616 4.356482 3.974448 5.021564 4.805386 3.141382 2.181162 2.147691 0.000000 3.385950 6.494495 7.559216 8.642852 5.753063 4.636994 5.243167 6.452774 2.164654 5.061951 6.266329 1.104898 6.074897 7.632083 8.520108 7.964700 5.550866 6.608426 6.323387 2.539180 2.530813 4.182154 0.000000 2.661808 7.071379 6.910507 9.357806 4.802860 4.011097 4.960670 5.721392 2.176339 5.206505 6.542701 1.103100 5.450286 7.774124 8.838532 8.523400 4.330510 5.609306 5.948455 3.106020 2.529696 4.570722 1.790678 0.000000 2.673642 7.047619 6.394110 9.321343 4.769355 3.993192 4.925068 5.215746 2.178390 5.184043 6.500611 1.103341 4.568385 7.702466 8.768195 8.478520 4.453306 5.772886 5.893856 2.532608 3.104980 4.588661 1.790346 1.790706 0.000000 4.369130 7.863213 2.603560 9.895019 3.535626 4.089079 4.771027 2.167409 5.369041 5.819999 6.715932 5.892875 1.100786 7.029441 8.261173 8.776765 3.830804 4.315312 4.803136 5.147494 6.270921 6.203757 6.784650 6.356298 5.273126 0.000000 2.743284 7.059623 3.244786 9.281429 2.768468 2.911438 3.889916 2.174079 3.687774 4.856857 6.001978 4.096327 1.104292 6.649687 7.911252 8.192996 2.842443 3.818991 4.303639 3.626902 4.651155 5.001138 5.027000 4.546785 3.514025 1.813222 0.000000 3.900152 8.475487 3.062427 10.676126 2.985334 3.882215 4.967403 2.154982 5.123690 6.181143 7.280603 5.398595 1.107950 7.718047 9.045053 9.523203 2.754429 3.818422 5.107373 5.273696 5.993589 6.472802 6.422186 5.563849 4.799147 1.794573 1.775437 0.000000 5.583733 3.377637 4.743321 4.583837 4.909820 4.352082 3.062852 5.135816 5.979332 3.006326 2.256504 7.494663 6.319603 1.089969 2.211262 3.386132 5.961103 4.553410 2.360427 5.658109 5.791261 4.051097 8.016590 7.956911 7.868672 6.557204 6.371778 7.228520 0.000000 7.820729 3.391326 7.341255 2.905750 7.545882 6.768638 5.388976 7.759454 7.831804 4.700960 3.364339 9.332465 8.817366 2.224523 1.088425 2.251460 8.570139 7.223411 4.957311 7.350830 7.468491 5.437050 9.602640 9.891331 9.808576 8.944426 8.753848 9.794231 2.706699 0.000000 0.7359876 0.2355739 0.1875837 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= 182 183 183 183 183 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 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= 6807 LenP2D= 22219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.63D-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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.190668850349 -765.299697712158 -0.109028861809 -765.369623439665 -0.069925727507 -764.885657048578 0.483966391086 -765.497936427625 -0.612279379047 -765.531398572314 -0.033462144689 -765.538067404172 -0.006668831858 -765.538529319213 -0.000461915041 -765.538543913239 -0.000014594026 -765.538552003266 -0.000008090028 -765.538626649837 -0.000074646571 -765.538626288272 0.000000361565 -765.538626802878 -0.000000514605 -765.538626891628 -0.000000088751 -765.538626916671 -0.000000025042 -765.538626917914 -0.000000001244 -765.538626918042 -0.000000000128 -765.538626918033 0.000000000009 -765.538626918 18 7.629170224941e+02 -3.855314392083e+03 1.293325244159e+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= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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. -1.44926427e+00 6.12624107e-01 -5.61126937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001267417 0.011552464 0.004049921 -0.015417182 -0.000029507 -0.000716073 -0.015772322 -0.069021579 -0.034543890 0.073264513 0.021453127 0.030139672 -0.001804410 -0.000751776 -0.019987347 -0.027387975 -0.005691826 -0.009902365 0.020500255 -0.010399094 0.004247868 0.012000535 0.053004793 0.020530078 -0.006427231 0.004699086 0.003265015 -0.027769080 0.006303387 0.003072550 0.033070543 -0.008483464 -0.000319107 0.000068888 0.010071139 0.001415535 -0.005345298 -0.003143315 0.020672667 -0.033553731 0.006941453 0.004480923 0.024250169 0.007532951 0.011063897 -0.049323048 -0.021944364 -0.028407595 0.006389760 -0.001880616 0.005420387 -0.001602868 -0.003621938 0.006141508 -0.003715839 0.000427905 -0.005222644 0.000660182 0.007537188 -0.000597702 0.002870605 0.001298530 0.001783002 0.007614028 -0.001473261 -0.003070529 0.003011614 0.004017049 0.001536052 0.001255502 -0.001142041 -0.003859459 -0.001059005 -0.001953244 0.003511491 -0.000577274 -0.002453561 -0.002418461 0.003076858 0.001222372 -0.000303495 -0.000468161 0.005436463 -0.001237772 -0.001550040 -0.004807141 -0.005938519 0.005007428 -0.004701180 -0.004805608 0.073264513 0.017450322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.563875572671 -765.563950556424 -0.000074983753 -765.563949645042 0.000000911382 -765.563950890059 -0.000001245017 -765.563933729689 0.000017160371 -765.563931244222 0.000002485467 -765.563934166559 -0.000002922337 -765.563934110836 0.000000055724 -765.563934190343 -0.000000079508 -765.563934192219 -0.000000001876 -765.563934192721 -0.000000000502 -765.563934192758 -0.000000000037 -765.563934192762 -0.000000000004 -765.563934193 13 7.619681774666e+02 -3.819235523898e+03 1.275903834261e+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= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825355 -18.809670 -18.773447 -18.759059 -10.022512 -10.010929 -10.000853 -9.981316 -9.979536 -9.940541 -9.939497 -9.930765 -9.930568 -9.930057 -9.913478 -9.912721 -1.007021 -0.997799 -0.969300 -0.945041 -0.771487 -0.753135 -0.736819 -0.712586 -0.686317 -0.655657 -0.605631 -0.591281 -0.550936 -0.528432 -0.516369 -0.498027 -0.471617 -0.460457 -0.455751 -0.435823 -0.426208 -0.413537 -0.407268 -0.406427 -0.399432 -0.386974 -0.372473 -0.367178 -0.365538 -0.364617 -0.355841 -0.351463 -0.348521 -0.329485 -0.323832 -0.320922 -0.315488 -0.303846 -0.268964 -0.265265 -0.229144 -0.219310 -0.189959 -0.119462 -0.079758 -0.034300 0.010091 0.022770 0.044595 0.054548 0.065988 0.073755 0.079576 0.090610 0.102820 0.111046 0.115465 0.119186 0.130171 0.130774 0.139801 0.142192 0.146761 0.156252 0.160176 0.163072 0.165612 0.171759 0.181515 0.192439 0.204737 0.209490 0.220064 0.227393 0.238769 0.244940 0.257409 0.259731 0.261124 0.276743 0.285480 0.291593 0.296414 0.300930 0.307003 0.311669 0.328110 0.330725 0.336049 0.344929 0.346574 0.357710 0.370404 0.378910 0.380812 0.390631 0.397263 0.416887 0.419593 0.437559 0.444849 0.453765 0.469621 0.479828 0.496272 0.497579 0.501749 0.509433 0.548470 0.572109 0.577147 0.598654 0.631137 0.643389 0.689739 0.718130 0.725098 0.734497 0.742368 0.780650 0.795557 0.799389 0.805987 0.824788 0.843858 0.852426 0.858739 0.875270 0.894239 0.920354 0.928696 0.933450 0.948974 0.980948 1.009251 1.049864 1.051526 1.063806 1.067882 1.088523 1.092876 1.119507 1.123817 1.138584 1.168948 1.193323 1.216976 1.256410 1.302624 1.328784 1.373306 1.416827 1.626009 1.661004 1.728914 1.757205 22.273451 22.420602 22.427526 22.464845 22.484992 22.499969 22.593069 22.606996 22.623047 22.679268 22.696530 22.746563 41.505396 41.518461 41.526116 41.543449 29.115838 29.115679 29.117120 29.116996 15.957150 15.957645 15.957797 15.959306 15.955084 15.954184 15.954122 15.954299 15.954325 15.954461 15.956113 15.954738 2.432770 2.547664 2.648934 2.736480 1.631725 1.757922 1.585676 1.562638 1.593074 1.602343 1.623379 1.641564 1.633205 1.603127 1.563352 1.572029 1.265933 1.468609 1.160246 1.394533 1.250216 1.500828 1.481225 1.396338 1.261487 1.454748 1.380623 1.406129 1.323270 2.068895 1.619575 1.405853 1.416020 1.407683 1.988236 2.104609 1.574551 2.066232 1.924542 1.412335 2.448642 2.318588 1.813406 1.714758 2.044918 1.872100 2.004521 2.019818 1.666233 1.375784 1.971545 1.200175 1.483055 1.388330 1.342114 1.294320 1.211664 1.257597 1.615230 1.553453 1.183126 1.280665 1.610008 1.171330 1.248793 1.237270 1.153396 1.263386 1.432423 1.719214 1.803624 1.531918 1.253740 1.382810 1.363195 1.372116 1.338223 1.370586 1.490549 1.426853 1.811654 1.779838 1.727303 1.461271 1.580609 1.242325 1.333374 1.634365 2.086895 1.840139 1.660625 1.820666 2.084250 2.200487 1.659769 2.303376 2.148203 1.868665 2.326390 1.774551 1.956090 1.922823 2.031645 2.270427 2.854911 2.680543 2.382815 2.410581 2.296964 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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 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 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 1.13235 0.85933 0.94800 0.89646 1.18719 1.01409 1.22425 0.38500 0.19315 0.41113 1.13247 0.85917 0.95915 0.90772 0.98975 1.17909 1.22721 0.18986 0.38213 0.45045 1.13256 0.85913 0.98026 0.85829 1.06320 1.06948 1.22878 0.36354 0.22913 0.41371 1.13255 0.85912 0.98270 0.84367 1.08648 1.24713 1.03510 0.25015 0.39475 0.35383 1.17423 0.81411 0.72578 0.72066 0.90491 0.90537 0.89115 0.18724 0.13293 0.15071 1.17452 0.81396 0.77184 0.33833 0.92317 0.75937 0.80838 0.02130 -0.05867 0.15729 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0.51106 0.23385 0.50790 0.22052 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.250959 -0.277009 -0.198068 -0.185479 -0.607082 0.290514 -0.282058 0.226581 -0.248198 -0.245495 0.324371 -0.685649 -0.755364 -0.281621 -0.331197 0.111177 0.237639 0.264926 0.225391 0.224422 0.223416 0.257937 0.219446 0.234995 0.228825 0.255308 0.254040 0.242533 0.255083 0.271574 0.00000 -2.66465903e+00 6.03682045e-01 -4.61178346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7729 1.5344 -1.1722 7.0428 -114.1121 -94.6958 -93.2566 -18.2801 -7.2162 1.8700 -13.4240 5.9924 7.4316 -18.2801 -7.2162 1.8700 -177.7824 85.3486 76.1648 43.3761 -34.5796 -5.0368 2.6853 2.8603 29.1794 0.7780 -5983.3511 -1729.1719 -367.0336 -118.0018 -282.0807 -150.1198 -103.9650 -102.3078 -93.2112 -1162.4493 -929.5833 -332.7435 -40.8563 -79.1293 31.7146 0 -765.5639342 7.272E-9 1.846E-5 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0.000000119 -0.000000598 -0.000003884 0.000002133 0.000005687 0.000001344 -0.000015510 -0.000031479 0.000013272 -0.000000557 -0.000014181 0.000021291 -0.000023565 0.000001267 -0.000004660 -0.000006177 -0.000000532 -0.000009182 -0.000008376 208.12599999999992 AuxInfo=1/0/N:12,13,9,10,7,14,15,5,8,11,6,16,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s3s5;s1;s7;s2s10;s9;s8;s11;s14;s2s4s15;s5;s5;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000274887 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:12,13,9,10,7,14,15,5,8,11,6,16,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s3s5;s1;s7;s2s10;s9;s8;s11;s14;s2s4s15;s5;s5;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16478.inp" -scrdir="/scratch/" chk=000274887-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274887 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 12 12 12 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 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 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000153 0.000042 0.045413 0.016090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.280952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.7996013666 188 440 188 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 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 0 208.12599999999992 AuxInfo=1/0/N:12,13,9,10,7,14,15,5,8,11,6,16,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s3s5;s1;s7;s2s10;s9;s8;s11;s14;s2s4s15;s5;s5;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554397 0.000000 4.378227 6.949592 0.000000 7.919073 2.366711 8.854307 0.000000 2.377806 6.288963 2.439471 8.496744 0.000000 1.392682 4.992743 3.363228 7.292609 1.521947 0.000000 2.522753 3.765543 3.652231 5.993622 2.523626 1.386456 0.000000 3.291167 6.800902 1.257349 8.904705 1.548326 2.520728 3.233121 0.000000 1.486635 5.056834 5.618265 7.384184 3.805942 2.524113 3.095127 4.601953 0.000000 3.249370 2.412927 4.939117 4.734979 3.924342 2.580361 1.440155 4.566745 3.144638 0.000000 4.622181 1.419389 5.587879 3.506702 4.991269 3.818368 2.489581 5.488251 4.477132 1.383570 0.000000 2.413308 6.439871 6.607909 8.710691 4.736894 3.750208 4.559395 5.460145 1.524737 4.661394 5.973400 0.000000 3.448439 7.522668 2.443031 9.678322 2.610703 3.249812 4.157768 1.519753 4.593346 5.306547 6.342772 5.103808 0.000000 5.609307 2.334171 5.500885 3.549632 5.395015 4.546025 3.164707 5.721334 5.728731 2.595201 1.452258 7.248044 6.768983 0.000000 6.839832 2.350611 6.797844 2.493799 6.769887 5.863045 4.476760 7.067532 6.776345 3.662494 2.301034 8.269074 8.066840 1.379110 0.000000 6.875928 1.473713 7.636907 1.242746 7.298633 6.148751 4.817506 7.702348 6.494004 3.639081 2.331956 7.900277 8.535740 2.327087 1.472789 0.000000 2.384417 7.103952 3.232828 9.372938 1.103867 2.144897 3.393585 2.186200 3.862336 4.701159 5.876365 4.471238 2.768626 6.397049 7.761809 8.201757 0.000000 3.241949 6.363646 2.543514 8.447274 1.101690 2.169907 2.727503 2.157923 4.593563 4.136206 5.005575 5.624104 3.501495 5.175909 6.541699 7.226084 1.802829 0.000000 3.410442 4.099828 3.137413 6.098800 2.589614 2.069934 1.097389 3.090806 4.166279 2.157606 2.690451 5.597324 4.296803 2.817633 4.196334 4.866008 3.622113 2.429992 0.000000 2.122665 4.542960 5.547220 6.815006 4.156352 2.800010 3.041370 4.649423 1.106800 2.839011 4.056420 2.189705 4.563444 5.327129 6.297443 5.958600 4.426658 4.965296 4.090731 0.000000 2.118402 4.582986 6.152786 6.866818 4.208071 2.838940 3.111531 5.227158 1.106533 2.888703 4.130914 2.186057 5.463366 5.439321 6.402182 6.026309 4.313852 4.785827 4.182174 1.807938 0.000000 3.118204 2.542393 5.699868 4.891849 4.427952 2.933695 2.213980 5.140794 2.524804 1.092277 2.094166 3.957523 5.645517 3.497616 4.356482 3.974448 5.021563 4.805386 3.141382 2.181162 2.147691 0.000000 3.385951 6.494494 7.559216 8.642851 5.753063 4.636995 5.243167 6.452774 2.164654 5.061952 6.266329 1.104898 6.074897 7.632084 8.520108 7.964700 5.550866 6.608426 6.323387 2.539180 2.530813 4.182154 0.000000 2.661809 7.071380 6.910507 9.357806 4.802861 4.011098 4.960670 5.721393 2.176339 5.206506 6.542701 1.103101 5.450286 7.774124 8.838532 8.523401 4.330510 5.609305 5.948455 3.106020 2.529696 4.570722 1.790679 0.000000 2.673643 7.047619 6.394110 9.321344 4.769355 3.993193 4.925068 5.215746 2.178390 5.184043 6.500612 1.103341 4.568385 7.702466 8.768195 8.478521 4.453305 5.772886 5.893856 2.532609 3.104980 4.588661 1.790347 1.790706 0.000000 4.369130 7.863212 2.603560 9.895019 3.535625 4.089079 4.771027 2.167409 5.369041 5.819998 6.715932 5.892876 1.100787 7.029441 8.261173 8.776765 3.830804 4.315311 4.803136 5.147493 6.270921 6.203756 6.784650 6.356298 5.273126 0.000000 2.743284 7.059623 3.244786 9.281428 2.768468 2.911438 3.889917 2.174080 3.687774 4.856857 6.001978 4.096328 1.104292 6.649687 7.911252 8.192996 2.842443 3.818991 4.303639 3.626902 4.651155 5.001138 5.027001 4.546786 3.514025 1.813222 0.000000 3.900153 8.475487 3.062427 10.676126 2.985334 3.882215 4.967404 2.154982 5.123691 6.181143 7.280604 5.398596 1.107950 7.718047 9.045053 9.523203 2.754429 3.818421 5.107373 5.273696 5.993589 6.472802 6.422187 5.563849 4.799147 1.794573 1.775438 0.000000 5.583732 3.377637 4.743321 4.583837 4.909820 4.352081 3.062852 5.135816 5.979333 3.006326 2.256505 7.494664 6.319603 1.089970 2.211262 3.386132 5.961102 4.553410 2.360427 5.658109 5.791262 4.051097 8.016590 7.956912 7.868673 6.557204 6.371778 7.228520 0.000000 7.820728 3.391326 7.341255 2.905750 7.545882 6.768637 5.388975 7.759454 7.831804 4.700960 3.364339 9.332465 8.817366 2.224523 1.088425 2.251459 8.570139 7.223411 4.957311 7.350830 7.468491 5.437050 9.602640 9.891332 9.808577 8.944425 8.753847 9.794231 2.706699 0.000000 C12H14O4 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 0 208.12599999999992 AuxInfo=1/0/N:12,13,9,10,7,14,15,5,8,11,6,16,3,4,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1CC3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s3s5;s1;s7;s2s10;s9;s8;s11;s14;s2s4s15;s5;s5;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7359876 0.2355739 0.1875837 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= 6807 LenP2D= 22219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.63D-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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.218388978559 -765.310651774518 -0.092262795959 -765.303402279615 0.007249494903 -764.994650572597 0.308751707018 -764.994730737512 -0.000080164915 -760.992089207971 4.002641529542 -764.875663855549 -3.883574647578 -765.250416486415 -0.374752630866 -765.526825922381 -0.276409435965 -765.539000294930 -0.012174372549 -765.562144102135 -0.023143807205 -765.563416867980 -0.001272765845 -765.563774651951 -0.000357783972 -765.563881903566 -0.000107251615 -765.563884195131 -0.000002291564 -765.563885044295 -0.000000849164 -765.563885205098 -0.000000160803 -765.563885225295 -0.000000020197 -765.563885225526 -0.000000000230 -765.563885225598 -0.000000000072 -765.563885225612 -0.000000000014 -765.563885226 21 7.619684160351e+02 -3.819236034549e+03 1.275904131922e+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= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208741. 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= 8.18D-15 1.08D-09 XBig12= 2.79D+03 5.12D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.02D+03 6.09D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 4.26D+00 2.72D-01. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 2.23D-03 6.01D-03. 61 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 2.54D-07 3.99D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 2.00D-11 4.11D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 3.97D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.929 -17.809 149.529 12.148 4.018 87.161 963.239 -82.917 270.750 83.861 2.721 141.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1583S Fri Mar 9 13:22:59 2018 -18.82535 -18.80967 -18.77344 -18.75906 -10.02251 -10.01092 -10.00085 -9.98131 -9.97953 -9.94053 -9.93949 -9.93076 -9.93056 -9.93005 -9.91348 -9.91272 -1.00702 -0.99780 -0.96930 -0.94504 -0.77148 -0.75313 -0.73682 -0.71258 -0.68632 -0.65565 -0.60563 -0.59128 -0.55093 -0.52843 -0.51637 -0.49803 -0.47161 -0.46046 -0.45575 -0.43582 -0.42620 -0.41353 -0.40727 -0.40642 -0.39943 -0.38697 -0.37247 -0.36718 -0.36554 -0.36461 -0.35584 -0.35146 -0.34852 -0.32948 -0.32383 -0.32092 -0.31549 -0.30385 -0.26896 -0.26526 -0.22914 -0.21931 -0.18996 -0.11945 -0.07975 -0.03429 0.01010 0.02277 0.04461 0.05455 0.06599 0.07376 0.07958 0.09061 0.10283 0.11105 0.11546 0.11919 0.13017 0.13078 0.13981 0.14219 0.14676 0.15626 0.16018 0.16307 0.16561 0.17176 0.18152 0.19245 0.20475 0.20953 0.22009 0.22742 0.23877 0.24495 0.25744 0.25975 0.26113 0.27676 0.28549 0.29159 0.29642 0.30096 0.30703 0.31171 0.32810 0.33074 0.33607 0.34494 0.34665 0.35774 0.37042 0.37893 0.38083 0.39065 0.39729 0.41691 0.41961 0.43756 0.44486 0.45379 0.46961 0.47982 0.49630 0.49760 0.50176 0.50943 0.54845 0.57210 0.57716 0.59865 0.63114 0.64339 0.68976 0.71813 0.72510 0.73451 0.74239 0.78065 0.79555 0.79940 0.80597 0.82482 0.84386 0.85243 0.85875 0.87527 0.89427 0.92037 0.92871 0.93347 0.94897 0.98097 1.00925 1.04986 1.05153 1.06381 1.06788 1.08854 1.09286 1.11951 1.12383 1.13858 1.16895 1.19334 1.21698 1.25640 1.30265 1.32880 1.37333 1.41688 1.62600 1.66100 1.72893 1.75720 22.27346 22.42061 22.42753 22.46485 22.48500 22.49997 22.59307 22.60700 22.62305 22.67927 22.69654 22.74657 41.50540 41.51846 41.52612 41.54345 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.250944 -0.277031 -0.198138 -0.185483 -0.607207 0.290340 -0.281835 0.226863 -0.248209 -0.245416 0.324400 -0.685619 -0.755412 -0.281641 -0.331192 0.111164 0.237622 0.264905 0.225337 0.224432 0.223427 0.257898 0.219443 0.234992 0.228811 0.255294 0.254048 0.242520 0.255066 0.271565 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 C C C C C C C C C C C C -0.250944 -0.277031 -0.198138 -0.185483 -0.104680 0.290340 -0.056499 0.226863 0.199650 0.012482 0.324400 -0.002373 -0.003549 -0.026575 -0.059627 0.111164 0.00000 -2.69720672e+00 4.88505281e-01 -4.05564841e-01 3.31928519e+02 -1.78092956e+01 1.49529212e+02 1.21482261e+01 4.01753249e+00 8.71605369e+01 -9.4832 -6.3718 -0.0011 -0.0003 0.0004 2.1926 17.2054 28.2902 41.8733 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 17.1382 28.1157 41.8341 50.5450 72.2479 85.2269 113.7234 129.3565 141.9915 147.7729 193.7467 228.8362 249.5258 258.8078 296.3583 325.4665 340.4609 383.4719 431.9068 464.7661 509.2454 521.6202 562.0133 590.1181 643.1272 676.4720 691.6980 734.3615 781.5516 783.2684 793.7551 797.8047 833.1743 856.3717 883.0466 894.2565 901.1724 922.1749 946.0005 1001.7977 1020.0662 1034.4882 1041.9385 1070.0962 1111.9663 1126.5367 1132.3441 1157.3722 1180.3867 1221.4192 1227.7811 1260.1075 1264.2559 1286.1494 1336.2942 1371.6519 1380.0690 1402.0175 1407.8163 1440.8601 1450.3351 1450.7694 1462.9162 1478.3927 1490.1013 1517.9698 1598.7218 1625.6726 1639.1617 1699.4673 2981.6964 2983.2612 2999.1005 3028.7301 3050.3594 3069.4583 3097.2714 3106.4861 3108.7536 3120.4348 3126.2643 3185.4628 3204.0762 3238.4797 4.3978 4.0766 5.3467 5.6041 4.4590 4.0641 1.0888 5.1356 2.1991 2.6331 4.0931 4.0907 1.3970 5.3624 4.2118 2.7843 4.0123 2.5894 2.9536 4.6548 3.0652 4.1607 3.7772 4.0320 6.0888 5.0783 4.9742 5.9812 4.8021 3.7256 4.2563 1.5149 1.1937 1.5226 2.1234 2.9276 1.3411 1.3307 3.3208 1.8295 1.8142 2.8294 1.9939 1.7201 2.3974 1.5058 1.4086 2.7881 2.7394 2.4563 2.0045 1.2246 1.2912 1.5987 1.3479 1.2521 1.6184 1.3476 1.8743 1.0746 1.0766 1.0659 1.0396 1.0499 1.0902 6.1398 8.6002 6.2619 8.0741 12.1461 1.0553 1.0385 1.0366 1.0586 1.1083 1.0933 1.0989 1.1043 1.1020 1.0883 1.1014 1.0876 1.0927 1.1047 0.0008 0.0019 0.0055 0.0084 0.0137 0.0174 0.0083 0.0506 0.0261 0.0339 0.0905 0.1262 0.0512 0.2116 0.2179 0.1738 0.2740 0.2243 0.3246 0.5924 0.4683 0.6670 0.7029 0.8273 1.4838 1.3692 1.4022 1.9005 1.7282 1.3467 1.5800 0.5681 0.4882 0.6579 0.9756 1.3794 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