Gaussian 09 GINC-KIMIK2026 CBGUSER 000230665 EM64L-G09RevD.01 4-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 203.07426099999992 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,12,6,7,4,5,3,2,1/E:(1,2)(3,4,5,6)(10,11)/CRV:7.3,12.1,13.1,14.4/rA:33P4O1O1NNNNCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4;s5;s5;s3s6s7;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32020.inp" -scrdir="/scratch/" chk=000230665.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 000230665 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 31 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 1 1 1 1 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 2 4 5 6 12 8 9 10 11 12 15 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4882 1.7736 1.7465 1.7872 1.2271 1.4906 1.4941 1.49 1.4928 1.404 1.0305 1.4304 1.4879 1.4845 1.1047 1.1035 1.106 1.1039 1.1037 1.1066 1.1031 1.1053 1.1069 1.1025 1.1077 1.1096 1.1087 1.1008 1.1016 1.1034 1.1028 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 2 2 2 4 4 5 1 1 8 1 1 10 1 1 12 12 12 13 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 3 3 6 7 7 7 28 28 29 7 7 7 31 31 32 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 6 5 6 6 8 9 9 10 11 11 12 15 15 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 114.8585 114.9572 112.3733 106.3191 97.1686 109.6132 113.2745 109.3244 111.3072 114.6016 110.8711 112.1622 121.2477 119.237 119.5149 114.5998 118.7754 113.6937 108.6982 115.2622 110.5125 107.4872 106.5613 107.9368 109.2011 110.2522 115.1309 106.6386 107.5064 107.7475 111.2402 108.2486 114.35 106.9859 108.5856 107.099 108.6855 110.5452 114.3439 107.2525 107.9895 107.768 121.168 120.873 117.5894 109.7352 113.2669 108.8232 107.6224 107.8956 109.3609 109.8667 113.324 109.7564 108.0449 106.7414 108.8817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 1 1 15 15 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 9 8 9 8 9 10 11 10 11 10 11 12 15 12 15 12 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 25 26 27 25 26 27 3 7 3 7 3 6 3 6 28 29 30 28 29 30 31 32 33 31 32 33 -93.6853 31.0659 34.6451 159.3963 147.5585 -87.6903 -158.4021 -30.1877 73.3256 -158.46 -30.7008 97.5136 72.0519 -107.7358 -167.2875 12.9248 -57.0775 123.1348 -175.3117 63.9915 -58.7015 61.0168 -59.6799 177.6271 179.2463 62.3951 -59.7428 -54.8643 -171.7154 66.1467 -48.9864 -166.2563 74.4659 -176.5466 66.1835 -53.0943 166.1687 48.7104 -73.1103 -64.3082 178.2335 56.4128 14.2779 -172.6427 -165.935 7.1445 -17.201 169.6981 -156.2845 30.6146 33.363 -86.926 151.2152 174.5393 54.2503 -67.6085 177.745 56.7828 -65.1763 38.3115 -82.6506 155.3903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 198 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7459 LenP2D= 23886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.72D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00182 0.00274 0.00423 0.00471 0.00504 0.00567 0.00742 0.00951 0.01202 0.01290 0.01382 0.01513 0.01526 0.01713 0.05573 0.06950 0.06986 0.07045 0.07068 0.07140 0.07187 0.07239 0.07367 0.07373 0.07404 0.07413 0.07477 0.07967 0.08801 0.10261 0.14971 0.15584 0.15753 0.15909 0.15960 0.15991 0.15995 0.16000 0.16001 0.16002 0.16002 0.16009 0.16014 0.16040 0.16052 0.16133 0.16195 0.16466 0.16695 0.17553 0.18928 0.19712 0.20880 0.21133 0.21760 0.23899 0.24961 0.25745 0.25819 0.28040 0.28505 0.31283 0.32650 0.32706 0.32820 0.32894 0.32945 0.32979 0.33044 0.33084 0.33105 0.33167 0.33189 0.33265 0.33282 0.33319 0.33338 0.33374 0.33382 0.33408 0.33482 0.33524 0.33584 0.33664 0.34626 0.34970 0.38100 0.42706 0.43977 0.52225 0.57033 0.91641 RFO step: Lambda=-5.27831208D-08. 1 2 3 0.00217558 0.00000240 0.00000000 0.00000131 0.00000037 0.00000037 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 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.01788 3.35242 3.29069 3.37936 2.40567 2.79524 2.80378 2.78965 2.79799 2.66242 1.93101 2.63469 2.78008 2.77601 2.09107 2.10142 2.08129 2.09078 2.08627 2.09916 2.08588 2.09013 2.09818 2.09035 2.08310 2.09431 2.07974 2.09193 2.09267 2.08498 2.08783 2.09919 2.05054 1.98557 2.00685 1.81984 1.66737 1.90080 2.07427 2.01341 1.97042 2.07919 2.03459 2.00858 2.10674 2.04421 2.12126 2.07122 2.14949 2.06241 1.90184 1.95966 1.91560 1.89145 1.90373 1.89077 1.90807 1.93408 1.95651 1.89623 1.89352 1.87396 1.92854 1.89953 1.94891 1.88749 1.90146 1.89665 1.90415 1.90593 1.93931 1.90654 1.91821 1.88940 2.11082 2.15222 2.02011 1.88589 1.93337 1.93815 1.89794 1.90949 1.89850 1.90332 1.93283 1.96962 1.87576 1.87666 1.90252 -1.56652 0.85633 0.64908 3.07193 2.58875 -1.27158 -2.84166 -0.30706 1.18615 -2.56244 -0.57813 1.95647 1.13369 -2.16418 -2.98827 -0.00295 -1.11808 1.86723 -2.66858 1.51907 -0.58497 1.17518 -0.92035 -3.02440 2.67597 0.58644 -1.50689 -1.14212 3.05154 0.95821 -0.66155 -2.73164 1.45780 3.07838 1.00828 -1.08546 2.56666 0.48401 -1.59894 -1.15747 3.04306 0.96012 0.22427 -2.92580 -2.75407 0.37905 0.11657 -3.01633 -3.01320 0.13709 0.00284 -2.07447 2.09710 3.13320 1.05589 -1.05573 2.72828 0.66766 -1.47061 -0.40154 -2.46216 1.68276 0.00005 -0.00003 -0.00005 0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00028 -0.00021 0.00005 -0.00008 0.00002 -0.00006 -0.00008 -0.00009 0.00002 0.00000 0.00011 0.00001 0.00007 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00004 -0.00014 -0.00001 -0.00001 0.00008 0.00007 -0.00026 0.00028 -0.00004 0.00000 0.00021 0.00019 -0.00002 0.00021 -0.00029 -0.00006 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00007 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00011 0.00003 -0.00001 -0.00005 -0.00009 0.00014 0.00000 0.00004 -0.00005 -0.00004 -0.00007 0.00006 -0.00010 0.00004 0.00002 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 -0.00013 0.00020 -0.00003 -0.00001 -0.00001 0.00174 0.00172 0.00158 0.00155 0.00168 0.00166 -0.00115 -0.00041 -0.00110 -0.00037 -0.00122 -0.00048 -0.00012 -0.00083 -0.00002 -0.00074 0.00002 -0.00070 -0.00058 -0.00060 -0.00065 -0.00068 -0.00070 -0.00075 0.00002 0.00002 0.00002 -0.00010 -0.00010 -0.00010 0.00070 0.00063 0.00065 -0.00004 -0.00010 -0.00008 -0.00054 -0.00055 -0.00048 0.00010 0.00009 0.00016 0.00026 0.00041 0.00095 0.00111 0.00080 0.00064 0.00073 0.00057 -0.00043 -0.00039 -0.00041 -0.00036 -0.00032 -0.00033 -0.00092 -0.00079 -0.00083 -0.00099 -0.00087 -0.00090 0.00001 0.00007 -0.00008 0.00009 -0.00002 0.00006 0.00004 -0.00004 -0.00006 0.00004 -0.00001 -0.00001 -0.00002 -0.00009 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00012 -0.00007 -0.00008 -0.00017 0.00019 0.00004 -0.00024 0.00010 -0.00014 -0.00001 -0.00001 -0.00001 -0.00010 0.00018 -0.00012 0.00003 0.00003 -0.00006 -0.00008 0.00004 0.00000 0.00002 -0.00003 0.00004 -0.00004 0.00004 0.00001 0.00000 0.00000 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0.00000 0.00002 -0.00001 0.00000 0.00016 -0.00021 -0.00009 -0.00017 0.00027 0.00011 -0.00050 0.00038 -0.00018 -0.00001 0.00020 0.00018 -0.00012 0.00039 -0.00041 -0.00002 0.00007 -0.00004 -0.00007 0.00007 0.00000 0.00002 -0.00010 0.00007 -0.00003 0.00007 0.00000 -0.00002 0.00001 -0.00004 -0.00004 0.00013 0.00000 0.00001 -0.00004 -0.00006 0.00005 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00016 -0.00010 -0.00006 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00006 0.00007 0.00007 -0.00004 0.00000 0.00286 0.00239 0.00254 0.00207 0.00271 0.00224 -0.00173 -0.00102 -0.00165 -0.00095 -0.00192 -0.00122 -0.00034 -0.00132 -0.00002 -0.00101 -0.00008 -0.00106 -0.00154 -0.00157 -0.00170 -0.00131 -0.00133 -0.00146 0.00027 0.00027 0.00026 -0.00032 -0.00032 -0.00033 0.00081 0.00075 0.00073 0.00011 0.00005 0.00004 -0.00017 -0.00014 -0.00012 0.00044 0.00046 0.00048 0.00013 0.00033 0.00109 0.00129 0.00050 0.00030 0.00035 0.00015 -0.00042 -0.00039 -0.00037 -0.00027 -0.00025 -0.00022 -0.00068 -0.00071 -0.00071 -0.00083 -0.00086 -0.00086 3.01803 3.35221 3.29040 3.37950 2.40557 2.79532 2.80376 2.78954 2.79784 2.66248 1.93099 2.63479 2.78007 2.77599 2.09105 2.10140 2.08129 2.09077 2.08626 2.09915 2.08588 2.09014 2.09820 2.09035 2.08311 2.09430 2.07974 2.09194 2.09267 2.08501 2.08783 2.09919 2.05069 1.98536 2.00676 1.81967 1.66764 1.90091 2.07377 2.01379 1.97024 2.07918 2.03479 2.00877 2.10662 2.04460 2.12085 2.07120 2.14956 2.06237 1.90177 1.95972 1.91561 1.89147 1.90364 1.89084 1.90805 1.93415 1.95652 1.89621 1.89352 1.87393 1.92850 1.89966 1.94890 1.88750 1.90142 1.89659 1.90420 1.90590 1.93929 1.90651 1.91823 1.88941 2.11098 2.15212 2.02005 1.88591 1.93332 1.93818 1.89794 1.90951 1.89849 1.90329 1.93277 1.96969 1.87583 1.87662 1.90251 -1.56367 0.85871 0.65162 3.07400 2.59146 -1.26934 -2.84338 -0.30808 1.18450 -2.56338 -0.58005 1.95525 1.13335 -2.16551 -2.98829 -0.00396 -1.11816 1.86617 -2.67013 1.51750 -0.58667 1.17387 -0.92168 -3.02586 2.67624 0.58671 -1.50663 -1.14244 3.05122 0.95788 -0.66074 -2.73090 1.45854 3.07849 1.00833 -1.08542 2.56650 0.48386 -1.59906 -1.15703 3.04352 0.96060 0.22440 -2.92547 -2.75298 0.38034 0.11707 -3.01604 -3.01285 0.13723 0.00243 -2.07486 2.09673 3.13293 1.05565 -1.05595 2.72760 0.66695 -1.47132 -0.40237 -2.46302 1.68190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.009838 0.002176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.527387e-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 R31 R32 1 1 1 1 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 2 4 5 6 12 8 9 10 11 12 15 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.597 1.774 1.7414 1.7883 1.273 1.4792 1.4837 1.4762 1.4806 1.4089 1.0218 1.3942 1.4712 1.469 1.1065 1.112 1.1014 1.1064 1.104 1.1108 1.1038 1.106 1.1103 1.1062 1.1023 1.1083 1.1006 1.107 1.1074 1.1033 1.1048 1.1108 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 2 2 2 4 4 5 1 1 8 1 1 10 1 1 12 12 12 13 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 3 3 6 7 7 7 28 28 29 7 7 7 31 31 32 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 6 5 6 6 8 9 9 10 11 11 12 15 15 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 117.4871 113.7649 114.984 104.2692 95.5332 108.9077 118.8468 115.3599 112.8968 119.1287 116.5735 115.0833 120.7072 117.1245 121.5392 118.6722 123.1569 118.1675 108.9672 112.2801 109.7559 108.3719 109.0758 108.3331 109.3244 110.8145 112.1 108.6462 108.4905 107.3702 110.4973 108.8353 111.664 108.1454 108.9457 108.6699 109.0997 109.2018 111.1141 109.2365 109.9054 108.2546 120.941 123.3132 115.7439 108.0538 110.7741 111.0475 108.7439 109.4058 108.7763 109.0521 110.7431 112.8512 107.4729 107.5247 109.0061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 1 1 15 15 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 8 9 8 9 8 9 10 11 10 11 10 11 12 15 12 15 12 15 16 17 18 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 25 26 27 25 26 27 3 7 3 7 3 6 3 6 28 29 30 28 29 30 31 32 33 31 32 -89.7553 49.064 37.1896 176.0089 148.3243 -72.8564 -162.8149 -17.5931 67.9614 -146.8168 -33.1243 112.0974 64.9555 -123.9985 -171.2152 -0.1692 -64.0615 106.9845 -152.8986 87.0361 -33.5165 67.3328 -52.7324 -173.2851 153.3218 33.6007 -86.3384 -65.4384 174.8406 54.9014 -37.9039 -156.5116 83.5259 176.378 57.7703 -62.1921 147.059 27.7316 -91.6123 -66.318 174.3546 55.0107 12.8495 -167.6358 -157.7966 21.7181 6.6788 -172.8231 -172.6435 7.8546 0.1629 -118.8581 120.1549 179.5193 60.4983 -60.4887 156.3188 38.2542 -84.2596 -23.0067 -141.0713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.07426099999992 AuxInfo=1/0/N:13,14,8,9,10,11,12,6,7,4,5,3,2,1/E:(1,2)(3,4,5,6)(10,11)/CRV:7.3,12.1,13.1,14.4/rA:33P4O1O1NNNNCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4;s5;s5;s3s6s7;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488167 0.000000 3.020838 3.511331 0.000000 1.773564 2.753040 4.554291 0.000000 1.746529 2.731000 3.116866 2.817206 0.000000 1.787193 2.726432 2.293496 2.670333 2.887894 0.000000 4.092085 4.695368 2.313714 5.058041 4.781598 2.424326 0.000000 2.730672 3.586765 5.537752 1.490583 3.008223 3.975258 6.352579 0.000000 2.670480 2.987033 5.386698 1.494056 4.102672 3.337009 5.565417 2.464244 0.000000 2.727085 4.002856 3.193821 3.408556 1.489955 3.090109 4.555835 3.595832 4.843985 0.000000 2.671411 2.993149 3.004127 4.119402 1.492775 3.698406 5.144129 4.312672 5.207735 2.475155 0.000000 2.787171 3.437263 1.227101 4.018463 3.409047 1.403954 1.430421 5.219184 4.697899 3.414194 3.756312 0.000000 5.221968 5.623628 2.719713 6.408220 5.699744 3.739138 1.487911 7.652692 6.924809 5.464393 5.721067 2.456002 0.000000 4.597946 5.090778 3.607033 5.198668 5.668558 2.875402 1.484490 6.624127 5.349231 5.553101 6.215120 2.508819 2.488530 0.000000 2.460738 3.408638 3.196778 2.670200 3.661784 1.030547 2.604111 4.068668 3.114681 3.693189 4.649147 2.111560 4.067976 2.568647 0.000000 3.691522 4.541458 6.452920 2.120844 4.046493 4.694763 7.010679 1.104702 2.705856 4.420370 5.395874 6.006476 8.384713 7.123070 4.570096 0.000000 3.051588 3.484025 5.957776 2.200753 3.276035 4.591349 7.004281 1.103454 2.793353 4.186147 4.309882 5.774854 8.229407 7.306359 4.818134 1.780611 0.000000 2.936797 4.011259 5.351600 2.144827 2.574437 4.103262 6.346953 1.105951 3.428244 2.867919 3.918840 5.183567 7.577227 6.822762 4.309072 1.772002 1.786730 0.000000 3.653817 4.067790 6.360580 2.129718 4.913559 4.218843 6.374411 2.665129 1.103916 5.504978 6.125778 5.610824 7.789972 6.035148 3.816762 2.434081 3.056042 3.678388 0.000000 2.886798 3.129480 5.120068 2.142880 4.519482 2.977659 4.914688 3.419348 1.103691 5.154866 5.543697 4.261089 6.271375 4.481989 2.573521 3.668661 3.837403 4.262988 1.770450 0.000000 2.936374 2.719078 5.725835 2.204809 4.347731 3.932259 6.153828 2.843467 1.106636 5.357131 5.227290 5.186786 7.408253 5.986787 3.912729 3.205034 2.729983 3.859416 1.782762 1.785326 0.000000 2.878021 4.323703 3.801649 2.976447 2.151234 3.053979 4.651416 3.157107 4.432543 1.103146 3.438335 3.672463 5.757269 5.426465 3.354819 3.774004 3.981199 2.441960 4.922669 4.755346 5.123789 0.000000 3.664955 4.830657 4.035644 4.239667 2.114969 4.192314 5.538040 4.084605 5.710813 1.105317 2.756319 4.428448 6.322010 6.604988 4.787368 4.858937 4.569110 3.153240 6.299966 6.136117 6.164444 1.775126 0.000000 3.134998 4.324633 2.492428 4.075226 2.192091 2.945540 3.814858 4.540500 5.407106 1.106925 2.747962 2.822357 4.556750 4.985599 3.600340 5.351083 5.155967 3.912196 6.137708 5.510568 5.955090 1.794601 1.779461 0.000000 3.627105 4.007560 3.859990 4.862895 2.120942 4.669604 6.031457 4.770236 6.047471 2.746620 1.102494 4.691623 6.530214 7.177991 5.581485 5.812107 4.711485 4.183178 6.884636 6.487135 6.064024 3.761602 2.566526 3.102012 0.000000 2.788183 2.548268 3.550167 4.249216 2.148512 4.072289 5.637341 4.429289 5.090744 3.436916 1.107734 4.233304 6.202186 6.573660 5.016613 5.533011 4.180373 4.259552 6.051663 5.460979 4.878224 4.280781 3.759953 3.772753 1.779602 0.000000 3.056754 3.331346 2.214419 4.686074 2.196612 3.571690 4.501344 5.137009 5.715959 2.773783 1.109586 3.216134 4.852781 5.709001 4.581195 6.200273 5.248091 4.765804 6.692350 5.853213 5.799323 3.783092 3.163101 2.583941 1.789495 1.791207 0.000000 5.200547 5.619153 2.311812 6.551768 5.355281 3.956317 2.134750 7.658787 7.244583 5.074415 5.170563 2.560057 1.108694 3.436135 4.494053 8.473178 8.183886 7.455984 8.156217 6.731231 7.677215 5.545631 5.804241 4.089349 5.864800 5.726568 4.201002 0.000000 5.567834 5.688960 3.198951 6.829096 6.217663 4.196292 2.172472 8.129480 7.162905 6.208378 6.106742 2.985713 1.100804 2.758807 4.546017 8.889613 8.608963 8.162504 8.073991 6.440340 7.522751 6.550770 7.093146 5.371563 6.978806 6.413649 5.221865 1.783239 0.000000 6.113226 6.630699 3.674682 7.149681 6.543759 4.517595 2.117773 8.393907 7.675396 6.117610 6.651966 3.332159 1.101558 2.794296 4.673067 9.049881 9.055455 8.279700 8.460551 6.978984 8.250408 6.308216 6.932946 5.156617 7.402054 7.211150 5.787541 1.786951 1.796997 0.000000 5.687204 6.173790 4.412108 6.252995 6.679782 3.943222 2.129451 7.667101 6.379477 6.444526 7.180618 3.426608 2.598684 1.103423 3.598649 8.119632 8.383403 7.834649 7.001377 5.473322 7.037265 6.302218 7.456779 5.780592 8.109518 7.577863 6.591895 3.666465 2.813822 2.484444 0.000000 4.556626 4.736055 3.862770 5.208564 5.847825 3.051830 2.171658 6.682807 5.103927 6.005048 6.303952 2.831395 2.978977 1.102760 2.822322 7.208916 7.238835 7.025778 5.845989 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74220 1.22736 0.95368 1.02689 1.01210 0.23509 1.82896 1.83126 1.83343 0.16612 0.16508 0.16491 0.55452 0.58702 0.59153 0.33266 0.28671 0.11098 1.13251 0.85918 0.95140 1.00973 1.18669 1.18659 1.02802 0.46673 0.44669 0.32461 1.13240 0.85929 0.96336 0.84853 1.29258 1.05501 1.07974 0.45189 0.23939 0.36748 1.15949 0.83081 0.82423 0.84000 0.94558 0.89988 1.14687 0.20474 0.16065 0.44448 1.15947 0.83084 0.82410 0.84458 1.18399 0.90461 0.91168 0.47560 0.18045 0.10786 1.15920 0.83111 0.80319 0.84538 0.96646 1.03388 1.10332 0.27011 0.31990 0.43946 1.15932 0.83098 0.82774 0.72352 0.92367 0.93492 1.17650 0.10110 0.07683 0.41582 1.17428 0.81435 0.73230 0.69025 0.77883 0.94796 0.94732 0.08624 0.20712 0.22166 1.17428 0.81434 0.73272 0.68347 0.95007 0.79189 0.93199 0.21868 0.09961 0.20569 1.17427 0.81434 0.73234 0.69710 0.95555 0.93532 0.78767 0.22813 0.20268 0.09021 1.17426 0.81433 0.73061 0.70955 0.96483 0.84796 0.86641 0.21701 0.13945 0.15013 1.17447 0.81438 0.79538 0.12264 0.85331 0.85972 0.78880 0.01425 0.05556 0.12333 1.17426 0.81437 0.73285 0.69880 0.82374 0.92051 0.93830 0.12621 0.19998 0.20146 1.17427 0.81440 0.73399 0.69880 0.94964 0.78340 0.95184 0.21706 0.08534 0.22440 0.48438 0.18060 0.51186 0.26449 0.51273 0.25864 0.51030 0.22956 0.51171 0.26093 0.51362 0.26414 0.50799 0.23647 0.51248 0.25361 0.51135 0.25768 0.50843 0.23229 0.51314 0.27470 0.50634 0.23254 0.50292 0.21680 0.50231 0.22117 0.51369 0.26041 0.51395 0.26030 0.51099 0.25354 0.51191 0.24450 0.51614 0.26602 -0.9630 -2.2287 -3.7894 4.5005 -79.0015 -86.2250 -101.3184 3.8723 -0.1489 1.9266 9.8468 2.6233 -12.4701 3.8723 -0.1489 1.9266 -61.1737 -0.1882 31.6207 0.8661 -18.6676 2.1823 -12.1947 10.1799 11.0434 -3.7962 -2585.6145 -1202.7184 -582.4352 43.3893 -121.5632 78.2763 -24.5072 -165.3469 -18.2737 -645.1581 -559.1929 -290.8760 -2.3697 -39.8340 42.8108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.07426099999992 AuxInfo=1/0/N:13,14,8,9,10,11,12,6,7,4,5,3,2,1/E:(1,2)(3,4,5,6)(10,11)/CRV:7.3,12.1,13.1,14.4/rA:33P4O1O1NNNNCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4;s5;s5;s3s6s7;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.596994 0.000000 3.023727 3.476908 0.000000 1.774025 2.883191 4.572447 0.000000 1.741360 2.797156 3.207802 2.775309 0.000000 1.788279 2.856707 2.334501 2.637592 2.872011 0.000000 4.035411 4.690164 2.348191 4.975932 4.784314 2.373858 0.000000 2.804856 3.750896 5.660000 1.479176 3.090505 3.980990 6.325536 0.000000 2.757389 3.349114 5.350502 1.483695 4.149480 3.197687 5.283629 2.469223 0.000000 2.777443 4.126988 3.490305 3.368796 1.476221 3.179466 4.746824 3.601323 4.785259 0.000000 2.744341 3.079909 3.381108 4.073273 1.480634 3.898807 5.454046 4.279028 5.341452 2.494942 0.000000 2.784975 3.493550 1.273024 3.998609 3.445690 1.408892 1.394217 5.268103 4.567167 3.611407 4.079941 0.000000 5.248167 5.769968 2.811736 6.357072 5.740720 3.725862 1.471155 7.654784 6.737489 5.600205 6.153852 2.465030 0.000000 4.567264 5.275689 3.692009 5.042272 5.591871 2.815095 1.469003 6.449536 5.000438 5.523833 6.493646 2.518366 2.522419 0.000000 2.430715 3.601664 3.234299 2.571955 3.515675 1.021844 2.607820 3.935830 2.891526 3.578664 4.725767 2.129617 4.046704 2.524135 0.000000 3.696812 4.762303 6.403332 2.115749 3.948244 4.548659 6.790955 1.106545 2.774586 4.126968 5.227897 5.876063 8.148969 6.737062 4.269218 0.000000 3.302640 3.797913 6.293511 2.161437 3.709528 4.696819 7.067701 1.112021 2.713739 4.484995 4.647671 5.971523 8.403880 7.188708 4.733090 1.799084 0.000000 2.851861 3.885451 5.439061 2.121864 2.481103 4.134758 6.418643 1.101371 3.413980 2.892192 3.578293 5.255366 7.633450 6.755556 4.253619 1.798348 1.794457 0.000000 3.668945 4.436149 6.135615 2.124121 4.879869 3.860761 5.797794 2.765193 1.106393 5.265182 6.185351 5.241326 7.267423 5.301840 3.293656 2.611573 3.101790 3.779566 0.000000 2.797592 3.228531 4.892296 2.141096 4.414335 2.745478 4.530885 3.425273 1.104007 5.051862 5.532348 3.989760 5.977685 4.144428 2.426259 3.786140 3.717907 4.243529 1.795550 0.000000 3.240620 3.367403 5.988206 2.162272 4.619994 4.029020 6.123293 2.727528 1.110827 5.478668 5.627869 5.334727 7.547448 5.895396 3.888074 3.145715 2.497663 3.711516 1.799333 1.784661 0.000000 2.871772 4.414781 3.972867 2.906972 2.130433 3.020999 4.696575 3.161296 4.250202 1.103799 3.440479 3.730597 5.709919 5.194740 3.096478 3.441080 4.194212 2.655833 4.533961 4.577669 5.068078 0.000000 3.676683 4.905646 4.419035 4.112022 2.111126 4.277626 5.803570 3.970872 5.581798 1.106050 2.730078 4.677089 6.563312 6.602645 4.648063 4.425680 4.786161 3.042056 6.004178 5.982550 6.191302 1.789452 0.000000 3.240070 4.496046 2.885540 4.117182 2.149924 3.152059 4.161831 4.595538 5.420703 1.110309 2.809125 3.145168 4.792790 5.113688 3.628752 5.106937 5.484369 3.971894 5.922546 5.485155 6.184119 1.801933 1.800658 0.000000 3.622587 3.998130 4.395701 4.662997 2.118421 4.856317 6.453242 4.529670 6.011695 2.801881 1.106163 5.097029 7.119851 7.477685 5.599112 5.415934 4.843691 3.642814 6.779496 6.352624 6.245172 3.769105 2.580127 3.254455 0.000000 2.741336 2.477365 3.657765 4.147764 2.116840 4.107689 5.717609 4.405911 5.222107 3.425988 1.102327 4.338320 6.458631 6.711090 4.985740 5.458279 4.538980 3.883067 6.178063 5.372400 5.316651 4.240087 3.748456 3.770775 1.800610 0.000000 3.264114 3.581436 2.802540 4.777923 2.145396 3.969744 5.051730 5.185026 5.998125 2.747657 1.108259 3.760487 5.513345 6.261909 4.868171 6.084627 5.645706 4.514267 6.842626 6.021925 6.383255 3.775319 3.054725 2.603544 1.812900 1.791287 0.000000 5.142635 5.580858 2.295536 6.467777 5.383638 3.884165 2.092617 7.671184 7.029712 5.283983 5.559868 2.487469 1.100550 3.429349 4.425726 8.263469 8.392756 7.513260 7.660779 6.359318 7.780532 5.601663 6.164499 4.395217 6.489363 5.887511 4.785057 0.000000 5.888365 6.180433 3.530514 7.010559 6.564941 4.396429 2.131902 8.376623 7.212626 6.576099 6.909232 3.194455 1.107002 2.822710 4.704576 8.897962 9.048211 8.438509 7.768834 6.340645 7.948374 6.686113 7.563415 5.815730 7.922475 7.075824 6.273003 1.794337 0.000000 5.945614 6.659107 3.608122 6.894085 6.297849 4.340498 2.135604 8.140132 7.311467 5.907330 6.801876 3.205485 1.107392 2.827027 4.482328 8.520953 8.979122 8.089638 7.713355 6.598606 8.208932 5.922519 6.811922 5.031512 7.692813 7.237412 6.144802 1.802054 1.800258 0.000000 5.582278 6.137841 4.415717 6.097133 6.624345 3.859957 2.105574 7.522184 5.940268 6.563895 7.436454 3.375861 2.578443 1.103326 3.614380 7.801566 8.227628 7.850031 6.216610 5.008175 6.781527 6.269093 7.634913 6.075068 8.444763 7.611713 7.122006 3.631865 2.490477 2.772813 0.000000 4.159476 4.716570 3.937875 4.481186 5.461637 2.590546 2.127979 5.936332 4.186436 5.623197 6.411976 2.723094 3.370650 1.104834 2.229056 6.244855 6.562413 6.388365 4.523474 3.229569 5.004004 5.251184 6.722054 5.409138 7.416381 6.485776 6.338363 4.157520 3.540240 3.860602 1.780451 0.000000 4.850392 5.822701 4.233082 5.040938 5.716478 3.102705 2.158554 6.345009 5.064663 5.399662 6.773504 3.043425 3.124069 1.110845 2.527904 6.466068 7.189647 6.641177 5.162392 4.357885 6.069118 4.897101 6.425597 5.020396 7.669260 7.126772 6.593127 4.008246 3.619958 3.077229 1.785895 1.803891 0.000000 0.8450956 0.4234220 0.3436307 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7457 LenP2D= 23787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.36D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -987.374579887063 -987.065287600243 0.309292286820 -987.646393940298 -0.581106340054 -987.818326946402 -0.171933006104 -987.883763070689 -0.065436124288 -987.888102390221 -0.004339319531 -987.888747149602 -0.000644759381 -987.888912074511 -0.000164924909 -987.888923790085 -0.000011715574 -987.888877405997 0.000046384088 -987.888874952920 0.000002453077 -987.888878409112 -0.000003456192 -987.888878399022 0.000000010089 -987.888878444468 -0.000000045446 -987.888878448845 -0.000000004376 -987.888878449171 -0.000000000327 -987.888878449215 -0.000000000043 -987.888878449237 -0.000000000023 -987.888878449 18 9.842493061419e+02 -4.677760518339e+03 1.527333794616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.78860041e-01 -8.76841664e-01 -1.49086881e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000240551 0.010558089 -0.101031402 -0.007362753 -0.016372134 0.114189022 0.003835104 0.052020313 0.028987851 0.011053311 -0.000820632 0.006344777 -0.017374372 0.006951406 -0.003841030 -0.010554632 -0.009974480 -0.009968174 0.000460830 -0.007966810 0.018746947 0.004928974 0.001662171 -0.014506962 -0.001099179 -0.009544018 -0.006145196 0.008823398 0.006127122 -0.006808797 0.005817327 0.011673919 0.010869273 -0.010959096 -0.042399199 -0.034723805 0.004202334 0.010741152 -0.009549896 0.002994582 0.002629722 -0.008641503 0.003548078 0.005709322 0.004460018 -0.001608733 -0.002666374 -0.000232991 -0.000705976 0.000171981 0.006008426 -0.001554646 -0.002040935 0.003577665 0.000618895 0.001653243 -0.002814690 -0.001395781 0.000826120 0.001336700 0.000354821 0.004281887 0.001811075 0.000137749 -0.002126516 0.001302111 0.001405313 0.000273618 0.001050304 -0.001297548 -0.001922951 0.004074745 0.003664875 0.000406125 -0.002230808 0.000183336 -0.001809247 -0.004354301 0.002270398 -0.004663778 -0.003781128 0.001101636 -0.006300727 -0.000579328 -0.000662462 -0.003866733 0.004329598 -0.001853899 -0.001583571 -0.000913237 0.000596144 0.001984704 -0.000480497 0.000469840 -0.000830987 0.004301427 -0.000278420 -0.002781802 -0.000786193 0.114189022 0.018297960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.916408085438 -987.916425578221 -0.000017492783 -987.916425543860 0.000000034361 -987.916425630049 -0.000000086188 -987.916425650713 -0.000000020665 -987.916425654378 -0.000000003665 -987.916425654641 -0.000000000263 -987.916425654655 -0.000000000014 -987.916425654661 -0.000000000006 -987.916425655 9 9.837197548069e+02 -4.651663815521e+03 1.514648576056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -76.474568 -18.721953 -18.711761 -14.033125 -14.017607 -14.009458 -14.006280 -10.021966 -9.943313 -9.926602 -9.924017 -9.919736 -9.919164 -9.903179 -6.444490 -4.661175 -4.660480 -4.659896 -0.952319 -0.884564 -0.857606 -0.826476 -0.820585 -0.809166 -0.665877 -0.648838 -0.645832 -0.638812 -0.613599 -0.567857 -0.527842 -0.508461 -0.486453 -0.452037 -0.443703 -0.429799 -0.421787 -0.411079 -0.401793 -0.397914 -0.390142 -0.371975 -0.368949 -0.358359 -0.354266 -0.351809 -0.349712 -0.339286 -0.334200 -0.332118 -0.327141 -0.324579 -0.313727 -0.242906 -0.227978 -0.213186 -0.205061 -0.199899 -0.186633 -0.183362 -0.003051 0.002292 0.038897 0.051866 0.060164 0.073291 0.076367 0.090012 0.092758 0.098614 0.108295 0.111238 0.119270 0.125393 0.127227 0.135883 0.140224 0.154487 0.156839 0.160034 0.170604 0.172332 0.180137 0.185654 0.193203 0.195064 0.195620 0.205314 0.208371 0.212662 0.219750 0.234989 0.239283 0.258801 0.261485 0.264155 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14.675426 2.302367 2.232311 2.140219 2.237593 1.999375 2.040016 1.495418 1.453855 1.674874 1.491990 1.732204 1.567789 1.679887 1.566251 1.578792 1.450106 1.305845 1.137923 1.324463 1.237176 1.193555 1.261367 1.102240 1.255506 1.045445 1.337339 1.653071 1.101680 1.417175 1.212377 1.287358 1.708924 1.306715 1.723945 1.769332 1.864848 1.974112 2.203566 2.325244 1.956518 1.737467 1.873630 2.531428 2.633912 2.040811 2.205957 1.641100 1.776119 1.540294 1.231275 1.194257 1.296514 1.455164 1.278937 1.221067 1.426560 1.400373 1.114705 1.084619 1.112578 1.133282 1.054901 1.459492 1.363655 1.155913 1.307015 1.346052 0.974537 1.299983 1.487806 1.374764 1.384926 1.528246 1.535757 1.558131 1.743077 1.591007 1.474941 1.892606 1.685565 1.527491 1.246837 1.424527 1.569159 1.717634 1.426203 2.311394 1.948186 1.983289 2.242320 1.819914 2.656699 2.779495 2.240139 2.256495 2.646442 2.390277 2.763187 2.474310 2.463271 2.657973 2.308735 2.298747 2.274020 2.395944 2.302135 2.308043 2.458593 2.318154 2.593190 2.704186 2.597223 2.660244 2.790262 2.876557 2.818364 3.031683 2.850373 2.876858 2.883313 2.959629 2.834769 2.834934 2.795349 2.910559 2.611602 2.640901 2.777406 2.602024 2.674344 2.710256 2.724238 2.673193 2.569470 2.643602 2.622874 2.624606 2.816680 2.667988 2.679606 2.755108 2.690956 2.823423 2.633489 3.789687 3.671414 3.890410 4.188811 4.999220 5.190272 11.487497 11.521780 11.479717 25.529518 57.394869 57.388965 57.391422 57.389529 57.394858 57.396219 57.395882 80.071421 80.072089 80.073371 80.075508 105.846818 105.844616 431.545263 9.837197548069D+02 PT3649.200S Thu Jan 4 04:36:30 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 31 32 33 P O O N N N N C C C C C C C H H H H H H H H H H H H H H H H H H H 1.349470 -0.592153 -0.289677 -0.456730 -0.423175 -0.772023 -0.170406 -0.600322 -0.602759 -0.617606 -0.614551 0.398165 -0.630487 -0.633111 0.335015 0.223644 0.228622 0.260144 0.227361 0.222239 0.255544 0.233909 0.230972 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74220 1.22738 0.95374 1.02728 1.01059 0.25599 1.82834 1.82995 1.83179 0.16656 0.16587 0.16436 0.53798 0.56084 0.59214 0.32497 0.28085 0.10791 1.13270 0.85906 0.96361 1.00966 1.19234 1.19339 0.93136 0.48806 0.47857 0.34296 1.13250 0.85922 0.96790 0.86689 1.29008 1.02279 1.07264 0.46080 0.26562 0.37862 1.15935 0.83106 0.81062 0.80324 0.95936 0.90287 1.16555 0.21797 0.15859 0.47447 1.15928 0.83113 0.80694 0.79944 1.21170 0.91853 0.91614 0.50056 0.19558 0.12081 1.15920 0.83112 0.80331 0.84419 0.96215 1.06309 1.07868 0.26946 0.37440 0.42208 1.15913 0.83122 0.81531 0.67396 0.95522 0.96055 1.17461 0.09910 0.08351 0.39086 1.17429 0.81439 0.73319 0.69118 0.77237 0.96313 0.93787 0.07716 0.21770 0.20852 1.17429 0.81439 0.73385 0.68209 0.95119 0.77792 0.94145 0.22028 0.07953 0.20759 1.17428 0.81438 0.73455 0.68633 0.95182 0.94199 0.78135 0.22333 0.20079 0.08255 1.17428 0.81439 0.73436 0.69371 0.95453 0.82945 0.89012 0.20044 0.12208 0.16483 1.17450 0.81451 0.79289 0.10858 0.83953 0.84861 0.79949 0.03723 0.06046 0.13037 1.17425 0.81440 0.73274 0.70087 0.81599 0.92191 0.94984 0.11260 0.19916 0.20009 1.17425 0.81444 0.73247 0.70558 0.96360 0.79278 0.93354 0.23690 0.09297 0.19896 0.48875 0.15167 0.51133 0.26736 0.51041 0.26991 0.50874 0.22321 0.51142 0.26480 0.51248 0.25953 0.50920 0.25277 0.51227 0.25388 0.51099 0.26463 0.50856 0.24567 0.51226 0.28058 0.50617 0.22478 0.50845 0.24519 0.50320 0.21177 0.51135 0.26175 0.51199 0.26852 0.51103 0.24991 0.51010 0.24602 0.51073 0.26134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O N N N N C C C C C C C H H H H H H H H H H H H H H H H H H H 1.391263 -0.591710 -0.317065 -0.483083 -0.460111 -0.807668 -0.143465 -0.589808 -0.582592 -0.591362 -0.578193 0.393836 -0.621842 -0.645475 0.359581 0.221313 0.219675 0.268048 0.223776 0.227983 0.238027 0.233850 0.224374 0.245769 0.207161 0.269052 0.246364 0.285030 0.226902 0.219495 0.239063 0.243887 0.227929 0.00000 -2.59671657e-01 -1.10601122e+00 -2.27748030e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6600 -2.8112 -5.7888 6.4690 -78.8000 -86.0552 -102.0743 5.8362 1.9473 1.2628 10.1765 2.9213 -13.0978 5.8362 1.9473 1.2628 -54.6756 -7.3381 -5.4168 6.4053 -17.0298 -10.3199 -12.7997 3.5716 3.3277 -1.2082 -2563.2817 -1255.1311 -621.3603 13.6139 -118.9237 29.1106 -43.5060 -167.5454 -36.8143 -648.0434 -561.8412 -301.4349 -13.5592 -40.2774 11.8560 0 -987.9164257 4.979E-9 2.044E-5 7.5659973,2.1719167,-9.737914,4.3391057,1.4477624,0.9388348 C01[X(C7H19N4O2P1)] -0.2596717 -1.1060112 -2.2774803 @ 0.000067071 0.000041923 -0.000099759 0.000004020 0.000004548 0.000053605 -0.000022491 -0.000033820 -0.000018090 -0.000053704 0.000012594 0.000013161 -0.000011744 -0.000028459 0.000022402 -0.000001479 -0.000039120 0.000005694 -0.000014012 -0.000025589 0.000038551 0.000021976 0.000007502 0.000034831 0.000011509 -0.000009887 -0.000011286 0.000018533 -0.000004716 0.000010381 -0.000021756 0.000001908 -0.000008078 0.000033143 0.000067917 -0.000006058 0.000002523 0.000002622 -0.000007923 -0.000003413 0.000021117 0.000007789 -0.000022519 0.000012320 -0.000001204 -0.000003536 -0.000001479 0.000002486 0.000000121 0.000005312 0.000000630 0.000000268 -0.000004478 -0.000012085 -0.000001867 0.000004145 0.000007071 0.000004601 0.000000011 0.000007386 -0.000001891 0.000005046 0.000005472 -0.000003928 -0.000005684 -0.000005068 0.000001232 -0.000003347 -0.000012429 -0.000003357 -0.000004240 -0.000003889 -0.000000435 -0.000001551 -0.000014211 0.000007627 0.000005027 -0.000007371 -0.000001837 -0.000001875 -0.000009288 0.000001052 0.000000803 -0.000000274 -0.000000193 -0.000006240 0.000001715 -0.000003447 -0.000000820 0.000000611 -0.000000947 0.000001681 -0.000003242 0.000003340 -0.000007574 0.000004354 -0.000004461 -0.000015597 0.000004115 203.07426099999992 AuxInfo=1/0/N:13,14,8,9,10,11,12,6,7,4,5,3,2,1/E:(1,2)(3,4,5,6)(10,11)/CRV:7.3,12.1,13.1,14.4/rA:33P4O1O1NNNNCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4;s5;s5;s3s6s7;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000230665 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C7H19N4O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.07426099999992 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,12,6,7,4,5,3,2,1/E:(1,2)(3,4,5,6)(10,11)/CRV:7.3,12.1,13.1,14.4/rA:33P4O1O1NNNNCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4;s5;s5;s3s6s7;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15323.inp" -scrdir="/scratch/" chk=000230665-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 000230665 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 31 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000247 0.000057 0.051958 0.015638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.040830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.3790373942 186 424 186 60 60 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.07426099999992 AuxInfo=1/0/N:13,14,8,9,10,11,12,6,7,4,5,3,2,1/E:(1,2)(3,4,5,6)(10,11)/CRV:7.3,12.1,13.1,14.4/rA:33P4O1O1NNNNCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4;s5;s5;s3s6s7;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.596994 0.000000 3.023727 3.476908 0.000000 1.774024 2.883190 4.572447 0.000000 1.741360 2.797156 3.207802 2.775309 0.000000 1.788280 2.856707 2.334501 2.637592 2.872012 0.000000 4.035411 4.690164 2.348191 4.975932 4.784315 2.373857 0.000000 2.804855 3.750896 5.659999 1.479175 3.090504 3.980990 6.325535 0.000000 2.757390 3.349114 5.350503 1.483695 4.149480 3.197687 5.283629 2.469223 0.000000 2.777443 4.126988 3.490305 3.368796 1.476221 3.179466 4.746823 3.601323 4.785260 0.000000 2.744341 3.079909 3.381108 4.073273 1.480635 3.898807 5.454046 4.279027 5.341453 2.494942 0.000000 2.784975 3.493550 1.273024 3.998609 3.445691 1.408892 1.394216 5.268103 4.567167 3.611407 4.079941 0.000000 5.248167 5.769968 2.811737 6.357072 5.740721 3.725862 1.471156 7.654784 6.737489 5.600205 6.153852 2.465030 0.000000 4.567264 5.275689 3.692009 5.042272 5.591871 2.815095 1.469003 6.449536 5.000438 5.523832 6.493647 2.518366 2.522419 0.000000 2.430716 3.601665 3.234299 2.571955 3.515676 1.021844 2.607820 3.935830 2.891526 3.578664 4.725768 2.129617 4.046704 2.524135 0.000000 3.696812 4.762303 6.403332 2.115749 3.948244 4.548659 6.790955 1.106545 2.774586 4.126969 5.227897 5.876063 8.148970 6.737062 4.269218 0.000000 3.302639 3.797913 6.293511 2.161437 3.709527 4.696819 7.067701 1.112022 2.713739 4.484995 4.647670 5.971524 8.403880 7.188708 4.733090 1.799083 0.000000 2.851861 3.885451 5.439061 2.121864 2.481103 4.134758 6.418643 1.101370 3.413980 2.892193 3.578293 5.255366 7.633450 6.755556 4.253619 1.798348 1.794456 0.000000 3.668944 4.436148 6.135615 2.124120 4.879868 3.860762 5.797794 2.765193 1.106392 5.265182 6.185350 5.241326 7.267424 5.301841 3.293657 2.611572 3.101790 3.779566 0.000000 2.797592 3.228531 4.892297 2.141096 4.414335 2.745478 4.530885 3.425272 1.104007 5.051862 5.532348 3.989760 5.977685 4.144429 2.426259 3.786140 3.717907 4.243529 1.795550 0.000000 3.240620 3.367402 5.988206 2.162272 4.619993 4.029020 6.123293 2.727528 1.110827 5.478668 5.627869 5.334727 7.547448 5.895396 3.888073 3.145714 2.497663 3.711515 1.799333 1.784661 0.000000 2.871772 4.414781 3.972867 2.906971 2.130433 3.020999 4.696576 3.161296 4.250202 1.103798 3.440479 3.730598 5.709920 5.194741 3.096478 3.441080 4.194211 2.655833 4.533961 4.577669 5.068078 0.000000 3.676684 4.905646 4.419036 4.112022 2.111126 4.277627 5.803570 3.970872 5.581799 1.106051 2.730078 4.677089 6.563313 6.602646 4.648064 4.425681 4.786161 3.042056 6.004178 5.982551 6.191303 1.789452 0.000000 3.240071 4.496046 2.885541 4.117182 2.149925 3.152059 4.161831 4.595538 5.420704 1.110308 2.809126 3.145168 4.792790 5.113688 3.628752 5.106937 5.484369 3.971894 5.922546 5.485155 6.184119 1.801933 1.800659 0.000000 3.622586 3.998130 4.395701 4.662996 2.118421 4.856317 6.453241 4.529670 6.011695 2.801881 1.106163 5.097029 7.119851 7.477685 5.599112 5.415933 4.843690 3.642814 6.779495 6.352624 6.245172 3.769104 2.580126 3.254455 0.000000 2.741335 2.477365 3.657765 4.147763 2.116840 4.107688 5.717609 4.405910 5.222107 3.425987 1.102326 4.338320 6.458631 6.711090 4.985741 5.458278 4.538979 3.883066 6.178062 5.372400 5.316651 4.240086 3.748456 3.770776 1.800610 0.000000 3.264114 3.581436 2.802540 4.777922 2.145396 3.969744 5.051730 5.185026 5.998125 2.747657 1.108259 3.760487 5.513345 6.261909 4.868171 6.084626 5.645705 4.514267 6.842625 6.021924 6.383255 3.775319 3.054725 2.603545 1.812900 1.791287 0.000000 5.142636 5.580859 2.295537 6.467777 5.383639 3.884165 2.092618 7.671184 7.029712 5.283983 5.559869 2.487469 1.100551 3.429349 4.425727 8.263469 8.392756 7.513260 7.660780 6.359319 7.780533 5.601664 6.164500 4.395218 6.489363 5.887511 4.785057 0.000000 5.888366 6.180434 3.530515 7.010559 6.564942 4.396429 2.131903 8.376623 7.212626 6.576099 6.909233 3.194455 1.107002 2.822710 4.704576 8.897963 9.048212 8.438509 7.768835 6.340645 7.948374 6.686114 7.563416 5.815730 7.922475 7.075825 6.273003 1.794337 0.000000 5.945614 6.659107 3.608123 6.894085 6.297849 4.340498 2.135605 8.140132 7.311468 5.907330 6.801877 3.205485 1.107392 2.827027 4.482328 8.520954 8.979123 8.089638 7.713355 6.598607 8.208932 5.922520 6.811923 5.031512 7.692813 7.237413 6.144802 1.802054 1.800259 0.000000 5.582279 6.137842 4.415718 6.097133 6.624345 3.859957 2.105575 7.522184 5.940268 6.563895 7.436455 3.375862 2.578442 1.103327 3.614380 7.801566 8.227628 7.850031 6.216611 5.008176 6.781528 6.269094 7.634914 6.075068 8.444764 7.611713 7.122006 3.631866 2.490477 2.772814 0.000000 4.159477 4.716571 3.937876 4.481186 5.461637 2.590546 2.127979 5.936332 4.186437 5.623197 6.411977 2.723094 3.370650 1.104834 2.229056 6.244855 6.562413 6.388365 4.523474 3.229569 5.004004 5.251185 6.722055 5.409138 7.416381 6.485776 6.338363 4.157521 3.540240 3.860602 1.780451 0.000000 4.850392 5.822700 4.233082 5.040937 5.716478 3.102705 2.158554 6.345009 5.064662 5.399661 6.773504 3.043425 3.124069 1.110845 2.527903 6.466068 7.189647 6.641176 5.162392 4.357885 6.069117 4.897101 6.425597 5.020395 7.669260 7.126771 6.593127 4.008246 3.619957 3.077230 1.785895 1.803890 0.000000 C7H19N4O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.07426099999992 AuxInfo=1/0/N:13,14,8,9,10,11,12,6,7,4,5,3,2,1/E:(1,2)(3,4,5,6)(10,11)/CRV:7.3,12.1,13.1,14.4/rA:33P4O1O1NNNNCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4;s5;s5;s3s6s7;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8450956 0.4234219 0.3436307 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= 8001 NPrTT= 39131 LenC2= 7457 LenP2D= 23787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.36D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -987.387293879557 -986.829199339913 0.558094539643 -987.618431994712 -0.789232654798 -987.851958362202 -0.233526367490 -987.901456102344 -0.049497740143 -987.912955267479 -0.011499165135 -987.916101712340 -0.003146444860 -987.916527223988 -0.000425511648 -987.916569706108 -0.000042482120 -987.916582663936 -0.000012957829 -987.916425070893 0.000157593043 -987.916423260569 0.000001810325 -987.916425932224 -0.000002671656 -987.916425953868 -0.000000021644 -987.916426045726 -0.000000091858 -987.916426048069 -0.000000002343 -987.916426048394 -0.000000000325 -987.916426048440 -0.000000000045 -987.916426048441 -0.000000000002 -987.916426048 19 9.837196803595e+02 -4.651663366600e+03 1.514648222798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.56D-15 1.00D-09 XBig12= 1.59D+02 4.10D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.56D-15 1.00D-09 XBig12= 5.96D+01 1.59D+00. 99 vectors produced by pass 2 Test12= 7.56D-15 1.00D-09 XBig12= 1.26D-01 5.70D-02. 99 vectors produced by pass 3 Test12= 7.56D-15 1.00D-09 XBig12= 4.63D-05 5.60D-04. 51 vectors produced by pass 4 Test12= 7.56D-15 1.00D-09 XBig12= 2.76D-09 4.29D-06. 5 vectors produced by pass 5 Test12= 7.56D-15 1.00D-09 XBig12= 1.94D-13 6.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.016 1.948 138.472 0.633 3.244 110.029 218.518 8.863 234.088 3.523 17.009 208.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1834.300S Thu Jan 4 04:44:14 2018 -76.47457 -18.72195 -18.71177 -14.03313 -14.01758 -14.00948 -14.00629 -10.02196 -9.94332 -9.92660 -9.92402 -9.91974 -9.91916 -9.90319 -6.44450 -4.66118 -4.66049 -4.65990 -0.95232 -0.88457 -0.85761 -0.82648 -0.82059 -0.80917 -0.66588 -0.64883 -0.64583 -0.63881 -0.61360 -0.56786 -0.52784 -0.50846 -0.48645 -0.45204 -0.44370 -0.42980 -0.42179 -0.41108 -0.40179 -0.39792 -0.39014 -0.37198 -0.36895 -0.35836 -0.35427 -0.35180 -0.34971 -0.33929 -0.33420 -0.33212 -0.32714 -0.32458 -0.31373 -0.24290 -0.22799 -0.21319 -0.20507 -0.19990 -0.18664 -0.18337 -0.00306 0.00229 0.03889 0.05186 0.06014 0.07329 0.07635 0.09001 0.09276 0.09861 0.10830 0.11124 0.11927 0.12538 0.12723 0.13587 0.14021 0.15449 0.15683 0.16004 0.17062 0.17234 0.18016 0.18566 0.19319 0.19506 0.19562 0.20532 0.20836 0.21265 0.21975 0.23499 0.23927 0.25880 0.26149 0.26413 0.27563 0.28644 0.29136 0.29908 0.30327 0.32249 0.33197 0.33770 0.34715 0.34915 0.36010 0.36646 0.37567 0.38973 0.40480 0.42275 0.46090 0.47253 0.51132 0.52422 0.53256 0.56265 0.57170 0.58776 0.59046 0.61202 0.64590 0.65695 0.67760 0.68567 0.70262 0.73259 0.77951 0.78588 0.79428 0.82512 0.83243 0.85074 0.87784 0.88666 0.89132 0.89882 0.92442 0.94585 0.95085 0.97357 1.00367 1.01946 1.02780 1.03484 1.04796 1.06826 1.08032 1.08889 1.09751 1.10228 1.12410 1.12788 1.13684 1.14292 1.15816 1.17338 1.19542 1.22803 1.24863 1.27188 1.35675 1.36370 1.40831 1.49120 1.63509 1.72929 4.74185 4.76291 4.82038 6.34555 22.37118 22.51712 22.51996 22.53171 22.56071 22.58449 22.59877 31.46291 31.47394 31.49692 31.55538 41.54451 41.57828 166.72439 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O N N N N C C C C C C C H H H H H H H H H H H H H H H H H H H 1.391342 -0.591612 -0.317226 -0.482971 -0.460279 -0.807774 -0.143558 -0.589852 -0.582607 -0.591273 -0.578230 0.394120 -0.621954 -0.645595 0.359586 0.221310 0.219681 0.268066 0.223769 0.227967 0.238037 0.233834 0.224369 0.245743 0.207190 0.269062 0.246359 0.285062 0.226943 0.219532 0.239096 0.243895 0.227968 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 P O O N N N N C C C C C C C 1.391342 -0.591612 -0.317226 -0.482971 -0.460279 -0.448188 -0.143558 0.119204 0.107166 0.112673 0.144382 0.394120 0.109582 0.065364 0.00000 -5.60873389e-01 -1.38586080e+00 -2.05970149e+00 1.55016271e+02 1.94836456e+00 1.38471539e+02 6.32638219e-01 3.24437499e+00 1.10029157e+02 -10.8494 0.0005 0.0007 0.0011 1.6802 6.5702 38.3643 48.4444 55.3285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3463 48.3078 55.3099 75.4490 88.6937 105.1467 119.4171 129.4057 146.1265 154.3905 165.0326 179.9484 184.5498 187.5843 211.0013 215.4934 233.9425 253.9357 300.9092 312.7008 316.2680 333.3297 351.2564 401.9294 409.3757 431.5634 477.8845 499.2843 583.2504 600.3771 664.7342 711.9162 776.4379 833.5702 943.0030 953.1974 1011.3892 1036.4858 1056.0237 1059.3362 1060.3986 1088.7109 1092.1920 1096.1617 1131.0011 1132.4868 1135.9129 1159.2020 1170.5373 1194.0085 1255.2376 1257.3800 1266.0801 1306.4241 1397.1561 1416.6581 1417.2339 1418.1896 1435.7024 1439.0986 1445.8261 1456.0584 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