Gaussian 09 GINC-KIMIK2021 CBGUSER 000217010 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,4,5,13,14,6,7,9,10,11,8,12,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s8;s9;s10;s2s3s11;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26262.inp" -scrdir="/scratch/" chk=000217010.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 000217010 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 14 14 14 12 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 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 (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 R33 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 13 13 14 14 15 15 16 6 7 8 8 12 12 30 31 5 6 17 18 7 19 20 21 22 23 24 9 10 25 11 13 12 14 15 26 16 27 16 28 29 1.4953 1.4976 1.398 1.3988 1.3526 1.4031 1.013 1.0072 1.539 1.5395 1.1024 1.1046 1.5379 1.1023 1.1048 1.1119 1.1095 1.1115 1.1103 1.4009 1.4137 1.0818 1.4257 1.4366 1.4474 1.4237 1.3704 1.0876 1.3736 1.0895 1.4257 1.09 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 6 6 7 8 12 12 30 5 5 5 6 6 17 4 4 4 7 7 19 1 1 1 4 4 21 1 1 1 5 5 23 1 1 2 8 8 10 9 9 11 10 10 12 2 2 3 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 12 30 31 31 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 2 9 9 10 25 25 11 13 13 12 14 14 3 11 11 15 26 26 16 27 27 16 28 28 15 29 29 110.7184 120.1931 120.1494 118.3148 116.9703 118.0386 114.3412 106.3135 111.3933 110.6237 111.335 110.6913 106.5498 106.3347 111.4812 110.5543 111.3399 110.6372 106.557 106.426 107.5838 112.1289 111.4928 111.5435 107.642 105.9631 111.6284 107.9718 111.7427 112.5241 107.0184 115.3085 122.5221 121.9273 119.5389 121.2859 119.1577 120.0221 121.4769 118.5009 116.5644 119.4699 123.9616 115.2698 123.6249 121.0185 120.5472 118.3033 121.1494 120.7992 119.1793 120.0204 120.7308 120.7584 118.5107 119.9473 121.111 118.9414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 12 12 8 8 30 30 31 31 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 2 2 8 8 25 25 9 9 13 13 9 9 11 11 10 10 14 14 10 10 12 12 10 10 26 26 11 11 27 27 13 13 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 21 22 4 21 22 5 23 24 5 23 24 2 9 2 9 1 9 3 11 2 11 2 11 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 10 25 10 25 11 13 11 13 12 14 12 14 15 26 15 26 2 3 2 3 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 2.9255 -116.6865 125.1445 -144.3568 96.0312 -22.1378 10.0119 -111.8516 130.7864 157.3105 35.447 -81.9149 158.7897 -26.7674 14.567 -170.9901 175.1625 0.6833 175.6025 -1.0324 12.2069 -171.0626 154.8597 -28.4098 20.7953 142.3189 -99.3463 142.2479 -96.2285 22.1063 -99.4374 22.0862 140.421 -14.6954 102.3424 -137.284 -136.1853 -19.1475 101.226 105.4935 -137.4687 -17.0952 -18.9196 102.8707 -136.698 -140.5334 -18.7431 101.6883 101.1683 -137.0414 -16.6101 -174.0098 4.456 0.0697 178.5355 -0.4969 179.6067 -178.9956 1.108 0.1821 -179.1073 -179.9185 0.7921 179.4929 -0.4758 -0.405 179.6263 0.6076 -175.8413 179.8616 3.4127 -0.7046 178.9107 -179.9383 -0.3229 -0.0906 -179.9978 179.8772 -0.0299 0.2062 -179.9882 -179.4059 0.3996 0.1965 -179.6132 -179.8943 0.296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 40851 LenC2= 7294 LenP2D= 24347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00304 0.00342 0.00435 0.01543 0.01670 0.01696 0.01717 0.01774 0.01864 0.01926 0.01938 0.01976 0.01998 0.02071 0.02103 0.02168 0.02270 0.02411 0.02852 0.02948 0.03681 0.04848 0.04932 0.05139 0.05531 0.05842 0.06134 0.06261 0.06809 0.06898 0.08134 0.08146 0.09117 0.09866 0.11406 0.15893 0.15987 0.16000 0.16001 0.16014 0.16033 0.16272 0.20911 0.22004 0.22364 0.22514 0.23686 0.24532 0.24897 0.25012 0.25091 0.25418 0.25885 0.27141 0.27806 0.28428 0.31830 0.32317 0.32444 0.32609 0.32719 0.32757 0.33173 0.33348 0.33422 0.34259 0.34825 0.34898 0.35138 0.35340 0.35907 0.36816 0.37948 0.38915 0.41093 0.42188 0.43102 0.44468 0.44965 0.45610 0.46018 0.47017 0.48228 0.48996 0.53820 0.55572 RFO step: Lambda=-9.30451478D-08. 1 2 3 0.00157179 0.00000244 0.00000000 0.00000142 0.00000072 0.00000072 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 R33 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.78913 2.79931 2.61321 2.62316 2.54813 2.62023 1.92210 1.91576 2.93231 2.92840 2.08471 2.08923 2.92275 2.08499 2.08963 2.10070 2.09405 2.09638 2.08388 2.67422 2.69462 2.06517 2.73902 2.71851 2.75178 2.69802 2.63842 2.07253 2.64604 2.07384 2.70279 2.07161 2.06956 1.97114 2.15789 2.15396 2.08214 2.04880 2.13912 2.09527 1.80604 1.97487 1.91946 1.95857 1.91739 1.88670 1.80572 1.96959 1.92091 1.96018 1.91955 1.88724 1.80825 1.93728 1.94085 1.94646 1.95592 1.87613 1.79858 1.93369 1.92785 1.95105 1.98314 1.87031 2.00907 2.14052 2.13359 2.07646 2.11876 2.08793 2.08939 2.13486 2.05893 2.03050 2.08880 2.16388 2.01584 2.15425 2.11309 2.11465 2.06981 2.09873 2.11291 2.10347 2.06681 2.10475 2.09303 2.08541 2.08633 2.10194 2.09492 0.15829 -1.93290 2.26249 -3.00433 1.18766 -0.90012 0.24309 -1.84618 2.36725 -2.87753 1.31638 -0.75337 3.10937 -0.03339 -0.05542 3.08500 -3.14045 0.00231 -3.13828 0.00524 -0.00430 3.13542 3.13676 -0.00671 0.64501 2.76785 -1.40544 2.76898 -1.39137 0.71853 -1.40244 0.72040 2.83030 -0.49267 1.59225 -2.58663 -2.62754 -0.54262 1.56168 1.55623 -2.64203 -0.53773 -0.54160 1.53566 -2.62793 -2.67074 -0.59349 1.52610 1.50980 -2.69613 -0.57654 3.13618 -0.01464 -0.00667 3.12571 0.00358 -3.13994 -3.12895 0.01070 0.00320 -3.13995 -3.13654 0.00350 -3.14157 0.00047 -0.00188 3.14016 -0.00789 3.13573 3.13533 -0.00424 -0.00276 3.13809 3.13715 -0.00518 -0.00055 -3.14139 3.14059 -0.00026 0.00030 -3.14116 -3.14057 0.00116 0.00138 -3.14035 -3.14096 0.00050 0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 0.00003 -0.00004 -0.00002 0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00005 0.00003 0.00001 0.00003 -0.00006 -0.00001 -0.00007 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00001 0.00011 0.00005 0.00004 -0.00008 -0.00003 -0.00018 0.00002 -0.00003 0.00006 -0.00003 -0.00007 0.00009 0.00006 -0.00003 0.00003 0.00000 -0.00011 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00007 -0.00003 -0.00007 -0.00001 -0.00003 -0.00007 0.00022 -0.00009 -0.00003 0.00017 -0.00013 -0.00005 0.00000 0.00018 -0.00009 0.00009 -0.00022 0.00003 0.00002 0.00011 -0.00014 0.00009 -0.00005 -0.00003 0.00001 -0.00006 -0.00005 -0.00008 0.00019 -0.00001 0.00001 0.00007 0.00001 -0.00013 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00005 0.00001 0.00005 -0.00006 -0.00001 0.00001 -0.00001 0.00008 0.00000 -0.00008 0.00002 0.00006 -0.00008 0.00003 -0.00005 0.00002 0.00004 -0.00008 0.00005 -0.00004 -0.00004 0.00008 -0.00010 0.00002 0.00010 0.00325 0.00337 0.00345 0.00011 0.00022 0.00019 -0.00324 -0.00313 -0.00316 -0.00244 -0.00278 0.00126 0.00092 -0.00037 -0.00004 0.00054 0.00030 -0.00051 -0.00028 0.00083 0.00106 0.00005 0.00023 0.00016 0.00025 0.00043 0.00037 0.00035 0.00052 0.00046 0.00002 -0.00008 -0.00001 -0.00024 -0.00035 -0.00028 -0.00018 -0.00029 -0.00022 -0.00012 -0.00009 -0.00016 -0.00031 -0.00029 -0.00035 -0.00030 -0.00027 -0.00034 0.00015 -0.00008 -0.00020 -0.00043 0.00019 0.00017 0.00042 0.00040 0.00004 0.00008 0.00006 0.00010 -0.00007 -0.00001 -0.00009 -0.00003 -0.00030 -0.00055 -0.00034 -0.00059 -0.00003 -0.00009 0.00001 -0.00005 0.00001 -0.00004 -0.00005 -0.00010 -0.00005 -0.00012 0.00001 -0.00006 0.00006 0.00013 0.00012 0.00019 0.00007 0.00002 -0.00010 0.00003 -0.00002 -0.00008 0.00002 0.00000 0.00002 -0.00008 -0.00001 0.00003 -0.00010 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00001 -0.00008 0.00005 0.00006 0.00006 -0.00005 0.00001 -0.00004 0.00001 0.00009 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00013 0.00011 -0.00003 -0.00008 0.00003 0.00007 0.00001 -0.00004 -0.00003 -0.00004 -0.00008 0.00006 0.00009 -0.00006 0.00005 -0.00005 -0.00008 -0.00001 0.00007 0.00000 0.00002 0.00001 -0.00005 0.00005 -0.00001 -0.00002 0.00006 -0.00002 -0.00023 0.00015 0.00008 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00006 0.00000 -0.00004 0.00004 -0.00014 0.00007 0.00007 -0.00003 -0.00006 0.00008 0.00001 -0.00002 0.00001 -0.00002 0.00008 -0.00006 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-0.00003 -0.00011 -0.00002 0.00002 -0.00001 -0.00003 -0.00006 0.00026 -0.00013 -0.00017 0.00028 -0.00016 -0.00012 0.00003 0.00025 -0.00008 0.00005 -0.00025 -0.00002 -0.00007 0.00017 -0.00005 0.00003 0.00000 -0.00008 -0.00008 -0.00007 0.00001 -0.00008 0.00021 0.00000 -0.00004 0.00011 0.00000 -0.00015 0.00011 -0.00003 -0.00022 0.00014 0.00008 0.00002 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00007 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00031 -0.00013 -0.00009 0.00367 0.00385 0.00389 0.00046 0.00061 0.00057 -0.00352 -0.00337 -0.00341 -0.00289 -0.00328 0.00150 0.00112 -0.00061 -0.00023 0.00036 0.00028 -0.00043 -0.00035 0.00217 0.00226 0.00029 0.00037 0.00034 0.00051 0.00059 0.00056 0.00060 0.00068 0.00065 0.00001 -0.00016 -0.00007 -0.00034 -0.00051 -0.00042 -0.00018 -0.00035 -0.00026 -0.00043 -0.00040 -0.00046 -0.00061 -0.00057 -0.00064 -0.00053 -0.00049 -0.00056 0.00039 0.00012 -0.00002 -0.00029 0.00022 0.00006 0.00049 0.00032 -0.00017 -0.00010 -0.00002 0.00006 0.00008 0.00011 -0.00008 -0.00005 -0.00008 -0.00017 -0.00016 -0.00025 0.00000 0.00019 0.00008 0.00027 0.00004 -0.00004 0.00001 -0.00006 -0.00004 -0.00003 -0.00023 -0.00022 0.00002 0.00002 0.00010 0.00009 2.78925 2.79929 2.61312 2.62329 2.54815 2.62018 1.92204 1.91573 2.93215 2.92834 2.08467 2.08931 2.92262 2.08493 2.08973 2.10076 2.09401 2.09646 2.08387 2.67413 2.69457 2.06515 2.73893 2.71857 2.75184 2.69807 2.63833 2.07250 2.64593 2.07382 2.70281 2.07160 2.06953 1.97107 2.15815 2.15383 2.08197 2.04908 2.13896 2.09514 1.80607 1.97513 1.91938 1.95862 1.91714 1.88669 1.80565 1.96976 1.92085 1.96020 1.91956 1.88716 1.80817 1.93721 1.94086 1.94638 1.95614 1.87612 1.79854 1.93380 1.92785 1.95090 1.98325 1.87028 2.00886 2.14066 2.13367 2.07648 2.11869 2.08798 2.08939 2.13486 2.05893 2.03050 2.08878 2.16391 2.01578 2.15432 2.11308 2.11464 2.06981 2.09874 2.11295 2.10340 2.06684 2.10477 2.09302 2.08540 2.08630 2.10197 2.09492 0.15798 -1.93304 2.26240 -3.00066 1.19151 -0.89624 0.24355 -1.84558 2.36782 -2.88104 1.31301 -0.75678 3.10647 -0.03667 -0.05392 3.08612 -3.14106 0.00208 -3.13791 0.00551 -0.00473 3.13507 3.13893 -0.00445 0.64530 2.76822 -1.40509 2.76949 -1.39078 0.71909 -1.40184 0.72108 2.83095 -0.49266 1.59209 -2.58671 -2.62788 -0.54313 1.56126 1.55605 -2.64239 -0.53799 -0.54202 1.53526 -2.62839 -2.67135 -0.59406 1.52546 1.50927 -2.69662 -0.57709 3.13657 -0.01452 -0.00669 3.12541 0.00380 -3.13989 -3.12847 0.01103 0.00303 -3.14004 -3.13656 0.00356 -3.14149 0.00058 -0.00196 3.14011 -0.00797 3.13556 3.13517 -0.00449 -0.00277 3.13828 3.13723 -0.00491 -0.00051 -3.14143 3.14060 -0.00032 0.00026 -3.14119 -3.14080 0.00094 0.00141 -3.14033 -3.14086 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000017 0.007733 0.001572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.025899e-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 R33 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 13 13 14 14 15 15 16 6 7 8 8 12 12 30 31 5 6 17 18 7 19 20 21 22 23 24 9 10 25 11 13 12 14 15 26 16 27 16 28 29 1.4759 1.4813 1.3828 1.3881 1.3484 1.3866 1.0171 1.0138 1.5517 1.5496 1.1032 1.1056 1.5467 1.1033 1.1058 1.1116 1.1081 1.1094 1.1027 1.4151 1.4259 1.0928 1.4494 1.4386 1.4562 1.4277 1.3962 1.0967 1.4002 1.0974 1.4303 1.0962 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 6 6 7 8 12 12 30 5 5 5 6 6 17 4 4 4 7 7 19 1 1 1 4 4 21 1 1 1 5 5 23 1 1 2 8 8 10 9 9 11 10 10 12 2 2 3 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 12 30 31 31 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 2 9 9 10 25 25 11 13 13 12 14 14 3 11 11 15 26 26 16 27 27 16 28 28 15 29 29 112.9377 123.6378 123.4128 119.2976 117.3877 122.5624 120.0499 103.4784 113.152 109.9771 112.218 109.8584 108.1001 103.46 112.8493 110.0598 112.3099 109.9824 108.1311 103.6051 110.9982 111.2025 111.5238 112.0661 107.4942 103.0511 110.7925 110.4579 111.787 113.6255 107.1607 115.1115 122.6426 122.2458 118.9724 121.396 119.6295 119.7135 122.3186 117.9679 116.3391 119.6795 123.9813 115.4993 123.4296 121.0711 121.1604 118.5912 120.2483 121.0608 120.5199 118.4193 120.5932 119.9217 119.485 119.5378 120.432 120.0301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 12 12 8 8 30 30 31 31 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 2 2 8 8 25 25 9 9 13 13 9 9 11 11 10 10 14 14 10 10 12 12 10 10 26 26 11 11 27 27 13 13 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 21 22 4 21 22 5 23 24 5 23 24 2 9 2 9 1 9 3 11 2 11 2 11 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 10 25 10 25 11 13 11 13 12 14 12 14 15 26 15 26 2 3 2 3 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 9.0693 -110.7472 129.6314 -172.1353 68.0482 -51.5733 13.9282 -105.7786 135.6336 -164.8703 75.4229 -43.1649 178.1536 -1.9132 -3.1754 176.7577 -179.9344 0.1321 -179.8101 0.3 -0.2464 179.6463 179.723 -0.3843 36.9565 158.5862 -80.5256 158.651 -79.7194 41.1689 -80.3538 41.2759 162.1641 -28.2279 91.2291 -148.2031 -150.547 -31.0899 89.4779 89.1656 -151.3774 -30.8096 -31.0311 87.9868 -150.5695 -153.0224 -34.0045 87.4392 86.5052 -154.4769 -33.0333 179.6896 -0.8387 -0.3819 179.0898 0.2053 -179.9056 -179.2759 0.6132 0.1834 -179.9056 -179.7105 0.2005 -179.9989 0.027 -0.108 179.918 -0.4519 179.6641 179.6413 -0.2427 -0.1584 179.7994 179.7454 -0.2968 -0.0314 -179.9886 179.9423 -0.0149 0.0171 -179.9751 -179.9415 0.0663 0.0791 -179.9286 -179.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:15,16,4,5,13,14,6,7,9,10,11,8,12,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s8;s9;s10;s2s3s11;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362858 0.000000 4.688386 2.327734 0.000000 2.430624 4.607807 6.859964 0.000000 2.423767 4.241749 6.347523 1.538991 0.000000 1.495321 3.724035 6.032216 1.539490 2.463643 0.000000 1.497561 2.767429 4.844945 2.462720 1.537909 2.462340 0.000000 1.398047 1.398781 3.616656 3.671175 3.718147 2.508633 2.510046 0.000000 2.454164 2.447787 4.181092 4.386291 4.815396 2.961125 3.810933 1.400892 0.000000 3.729074 2.837931 3.743761 5.759288 6.096125 4.367735 4.939095 2.431847 1.413714 0.000000 4.210798 2.468342 2.481315 6.426481 6.457581 5.189433 5.098492 2.817751 2.459264 1.425676 0.000000 3.601830 1.352553 1.403104 5.862519 5.585880 4.853191 4.117996 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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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.15927 0.83094 0.82321 0.74276 0.93939 0.91938 1.19176 0.07738 0.06453 0.42611 1.15963 0.83043 0.87147 0.75788 1.00623 1.03301 0.91842 0.05871 0.14381 0.32180 1.15915 0.83120 0.82637 0.76118 0.99128 0.94833 1.19389 0.15966 0.19536 0.54624 1.17428 0.81424 0.72511 0.62054 0.87352 0.87345 0.92217 0.11903 0.11468 0.22590 1.17427 0.81424 0.72423 0.62493 0.88879 0.85907 0.92323 0.13887 0.08932 0.22638 1.17434 0.81423 0.73384 0.63439 0.86935 0.82348 0.93401 0.08742 0.10624 0.20620 1.17435 0.81424 0.73616 0.61740 0.82042 0.84766 0.95483 0.05490 0.09858 0.23281 1.17439 0.81410 0.77245 0.28011 0.86381 0.89446 0.79676 -0.05075 0.04176 0.20279 1.17417 0.81403 0.73415 0.54513 0.90524 0.92229 0.85835 0.04224 0.22647 0.29398 1.17435 0.81378 0.75761 0.41737 0.93601 0.92030 0.75680 -0.13419 -0.29344 0.19754 1.17422 0.81387 0.74514 0.44905 0.91209 0.90752 0.83383 -0.09434 -0.13935 0.22442 1.17442 0.81397 0.77357 0.30361 0.90509 0.86003 0.77491 0.21054 0.03741 0.19608 1.17434 0.81401 0.75232 0.52736 0.93018 0.92965 0.77390 0.09560 0.17427 0.25148 1.17434 0.81399 0.75210 0.52609 0.92263 0.94262 0.76662 0.04739 0.15718 0.24924 1.17439 0.81411 0.75546 0.51761 0.94038 0.92619 0.75339 0.04861 0.06810 0.24065 1.17435 0.81414 0.75102 0.51815 0.94123 0.91200 0.77953 0.15263 -0.02011 0.25099 0.51560 0.25412 0.51572 0.25785 0.51531 0.25799 0.51617 0.25858 0.51492 0.26188 0.51405 0.25870 0.51032 0.25773 0.51402 0.25293 0.52083 0.23779 0.52025 0.24579 0.52254 0.27281 0.51954 0.25390 0.52036 0.25089 0.49513 0.19230 0.50519 0.20061 1.0876 -0.3443 0.1377 1.1491 -77.4611 -80.6880 -100.1556 5.6442 -1.7899 -2.2345 8.6405 5.4136 -14.0540 5.6442 -1.7899 -2.2345 -16.0458 -31.7416 -11.9561 -27.1877 -5.3857 -7.0560 7.3702 -2.3823 6.0516 4.5209 -4217.7544 -969.7490 -157.1746 17.0968 -12.8060 40.7656 -20.6813 -41.5330 -1.6955 -870.7580 -825.8151 -239.9846 -0.9457 -22.7511 3.4055 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,4,5,13,14,6,7,9,10,11,8,12,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s8;s9;s10;s2s3s11;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338457 0.000000 4.648113 2.313128 0.000000 2.378196 4.669116 6.945802 0.000000 2.370912 4.252432 6.362061 1.551713 0.000000 1.475943 3.736128 6.044272 1.549640 2.435184 0.000000 1.481332 2.788592 4.847270 2.432530 1.546652 2.465144 0.000000 1.382849 1.388116 3.598646 3.717955 3.698547 2.520292 2.522430 0.000000 2.454792 2.454726 4.188041 4.441273 4.781474 2.964264 3.829343 1.415138 0.000000 3.734937 2.847437 3.755873 5.848911 6.081761 4.388743 4.968375 2.447609 1.425934 0.000000 4.210394 2.470251 2.475306 6.533324 6.462416 5.222814 5.126950 2.829918 2.486561 1.449427 0.000000 3.582989 1.348412 1.386567 5.948957 5.593913 4.875320 4.134828 2.361556 2.803086 2.468644 1.456180 0.000000 4.961370 4.285504 4.947206 6.860875 7.283578 5.333807 6.293141 3.783951 2.509215 1.438576 2.475091 3.782507 0.000000 5.637986 3.783475 2.969784 7.956835 7.876218 6.624859 6.515158 4.257612 3.787134 2.487681 1.427728 2.546154 2.831186 0.000000 6.189961 5.126771 5.188668 8.199155 8.530784 6.686771 7.435358 4.916402 3.782199 2.469297 2.842048 4.296576 1.396193 2.445583 0.000000 6.484570 4.932340 4.368818 8.693069 8.801304 7.254437 7.540112 5.117189 4.294215 2.868477 2.462100 3.818254 2.455115 1.400224 1.430252 0.000000 3.317640 5.639447 7.930286 1.103181 2.229551 2.216135 3.410962 4.610260 5.167754 6.592407 7.391959 6.895589 7.485572 8.805731 8.856914 9.458142 0.000000 2.873917 5.005311 7.215973 1.105573 2.191416 2.188068 2.838993 4.129492 4.851177 6.215333 6.865313 6.263330 7.217903 8.268469 8.534930 9.011415 1.788054 0.000000 3.322617 5.000110 6.965619 2.225926 1.103327 3.411656 2.214737 4.617575 5.772296 7.043234 7.326010 6.343570 8.281148 8.723949 9.506716 9.713276 2.742511 2.466769 0.000000 2.843039 4.600007 6.645568 2.192637 1.105786 2.844053 2.187190 4.050200 5.049966 6.319085 6.714438 5.886125 7.478950 8.103316 8.715533 9.001560 2.472555 3.089249 1.788695 0.000000 2.142433 4.173467 6.419776 2.213858 2.965107 1.111642 3.154611 2.912118 3.062801 4.436442 5.392498 5.202772 5.230256 6.746830 6.594137 7.264237 2.437717 3.079215 4.013691 2.964202 0.000000 2.142282 4.099183 6.330089 2.218004 3.373954 1.108124 3.278501 2.810399 2.877253 4.239432 5.226092 5.089297 5.008759 6.567913 6.373844 7.060296 2.785248 2.405031 4.228806 3.911453 1.790053 0.000000 2.142831 2.973880 4.806193 2.934237 2.212795 3.113519 1.109357 2.959257 4.279756 5.312685 5.333245 4.249156 6.660874 6.670035 7.740039 7.752685 3.989067 2.923484 2.451728 3.087297 4.002610 3.666299 0.000000 2.133607 2.596087 4.356337 3.387524 2.230516 3.299421 1.102741 2.750971 4.109796 5.060457 4.987014 3.847609 6.437807 6.303289 7.470808 7.421550 4.252390 3.909078 2.786786 2.437300 3.750923 4.178698 1.780059 0.000000 2.740206 3.444512 5.280043 4.204478 4.856991 2.659942 4.217841 2.192769 1.092840 2.183671 3.476479 3.895669 2.748229 4.667603 4.138071 4.938099 4.754815 4.636000 5.881812 5.091068 2.569977 2.363902 4.744332 4.664958 0.000000 5.113456 4.923873 5.903266 6.715049 7.340437 5.174859 6.543175 4.141563 2.736494 2.186870 3.466708 4.652692 1.096735 3.927921 2.166776 3.451131 7.212076 7.078581 8.364963 7.515210 4.962871 4.733420 6.973559 6.813278 2.519545 0.000000 6.257132 4.154744 2.685266 8.618919 8.380439 7.380296 6.943026 4.911180 4.680815 3.487868 2.198669 2.811187 3.928360 1.097428 3.433142 2.151190 9.517346 8.908625 9.153994 8.611364 7.559102 7.395586 7.014430 6.612267 5.634927 5.025072 0.000000 7.116202 6.197456 6.264252 9.006552 9.441684 7.473070 8.417417 5.896404 4.669155 3.461139 3.938270 5.392768 2.162885 3.434541 1.096250 2.188796 9.595310 9.337685 10.437986 9.606282 7.310976 7.083320 8.742052 8.492137 4.842259 2.495500 4.329530 0.000000 7.559652 5.908875 5.040719 9.783609 9.864391 8.349303 8.575168 6.185779 5.389375 3.963603 3.455689 4.713010 3.442780 2.171053 2.193808 1.095164 10.552914 10.090579 10.762648 10.055293 8.350797 8.145323 8.756919 8.411031 6.016217 4.350300 2.477318 2.517911 0.000000 4.642780 2.455106 1.017132 6.798975 6.030484 6.104342 4.523767 3.841521 4.710912 4.531071 3.378656 2.062680 5.814873 3.985270 6.160230 5.383202 7.802953 7.042720 6.504942 6.330311 6.554632 6.498644 4.388979 3.929573 5.778514 6.713289 3.666566 7.244482 6.053341 0.000000 5.592629 3.256472 1.013775 7.917845 7.367879 6.951088 5.856784 4.457900 4.838972 4.137240 2.712343 2.112680 5.124877 2.679580 5.089087 4.039484 8.893552 8.181557 7.979246 7.628398 7.281202 7.176422 5.805327 5.354800 5.924059 6.161653 2.048739 6.109914 4.520596 1.759260 0.000000 1.2319247 0.2995017 0.2432039 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 40851 LenC2= 7273 LenP2D= 24271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.57D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.486388646427 -667.584942680649 -0.098554034223 -667.720577007867 -0.135634327217 -667.733779334752 -0.013202326886 -667.753645410248 -0.019866075496 -667.754898511012 -0.001253100764 -667.754967171084 -0.000068660072 -667.754992988034 -0.000025816950 -667.754994687343 -0.000001699308 -667.754948596887 0.000046090456 -667.754948715040 -0.000000118153 -667.754948839557 -0.000000124518 -667.754948948433 -0.000000108875 -667.754948961061 -0.000000012629 -667.754948961701 -0.000000000640 -667.754948961770 -0.000000000069 -667.754948961790 -0.000000000019 -667.754948962 17 6.646932859795e+02 -3.626508410977e+03 1.257266526632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27905897e-01 -1.35458423e-01 5.41919127e-02 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 7 7 7 6 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 1 0.005970811 -0.001186026 -0.023184829 -0.001282757 0.007122257 -0.000404177 -0.000177229 0.008700670 0.006253798 0.004179624 0.005885222 -0.005670695 0.006954950 -0.003667395 0.006254521 -0.006338488 0.003293553 0.013483976 -0.008394421 -0.007046830 0.005013608 0.004931414 -0.013300581 0.011222830 0.001997390 0.002384107 -0.001603422 0.000273193 0.010740404 -0.000291071 -0.001355988 -0.009945881 -0.001243702 0.008973228 -0.008763362 -0.003790268 0.016001325 -0.000005463 0.001319507 0.010902091 -0.015080706 0.001086096 -0.017645134 0.000372495 -0.001074778 -0.012435656 0.010810365 -0.000519361 0.000474112 0.001121040 -0.000013198 -0.001919429 -0.000560201 -0.000385043 -0.000075885 -0.001101040 -0.000361712 -0.000759860 0.000596601 0.000850804 0.001217445 0.002066444 -0.003550612 -0.000990739 -0.002576385 0.001083792 -0.002161792 0.003481290 0.002621905 0.001430131 -0.000781830 -0.004503401 0.002950794 0.007009917 0.001348603 0.001640055 0.005766850 0.000283612 -0.003482804 -0.003780628 -0.001141971 -0.002040139 0.003856571 -0.000038232 -0.005903725 -0.002030711 -0.000659370 0.008998355 -0.000988465 -0.001520671 -0.011930874 -0.002392282 -0.000866538 0.023184829 0.006325583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.765986812803 -667.766004863342 -0.000018050539 -667.766004891784 -0.000000028443 -667.766004926522 -0.000000034738 -667.766004942373 -0.000000015851 -667.766004944556 -0.000000002183 -667.766004944580 -0.000000000024 -667.766004944563 0.000000000017 -667.766004945 8 6.643705725683e+02 -3.619827084527e+03 1.254130385733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.005404 -14.003253 -13.969214 -9.969445 -9.954221 -9.927803 -9.917947 -9.907746 -9.902508 -9.901891 -9.901297 -9.898014 -9.897500 -9.893329 -9.892123 -9.874809 -0.884443 -0.854651 -0.797229 -0.764827 -0.716403 -0.691734 -0.674760 -0.663007 -0.635481 -0.578551 -0.567439 -0.538158 -0.526662 -0.522065 -0.486939 -0.479428 -0.444103 -0.443114 -0.427722 -0.427377 -0.404858 -0.383500 -0.375166 -0.370313 -0.367498 -0.359305 -0.349775 -0.345194 -0.341108 -0.311205 -0.306906 -0.304390 -0.302160 -0.289995 -0.286803 -0.280007 -0.230055 -0.216014 -0.199090 -0.185451 -0.144305 -0.054058 -0.023551 0.016211 0.059164 0.064131 0.080531 0.095412 0.097018 0.105776 0.113933 0.122640 0.125134 0.133128 0.141648 0.144417 0.147705 0.150977 0.156300 0.172430 0.188526 0.193575 0.194055 0.207224 0.212077 0.214421 0.220986 0.229135 0.232519 0.250654 0.252646 0.253377 0.264648 0.273226 0.276564 0.285908 0.287804 0.295492 0.297053 0.312358 0.315452 0.327791 0.331900 0.345857 0.357919 0.366305 0.368854 0.373663 0.379781 0.388224 0.391750 0.400163 0.402575 0.404741 0.408716 0.420364 0.424394 0.431134 0.436784 0.443664 0.449470 0.453657 0.471415 0.482621 0.491421 0.507717 0.522866 0.537664 0.543178 0.557692 0.570735 0.587566 0.601105 0.603332 0.625596 0.651054 0.673503 0.702025 0.711796 0.742479 0.760833 0.765901 0.791811 0.808430 0.836011 0.854821 0.890337 0.910042 0.918636 0.932588 0.951820 0.956474 0.973880 0.993557 1.002279 1.010735 1.036627 1.048851 1.066963 1.085590 1.104735 1.114133 1.124372 1.159733 1.161533 1.192360 1.195507 1.206734 1.239270 1.252809 1.273922 1.312719 1.373194 1.398242 1.440903 1.469871 1.536203 1.616940 22.293321 22.504208 22.508782 22.565161 22.576169 22.583921 22.621952 22.632792 22.663205 22.681998 22.726354 22.775657 22.805934 31.487027 31.568339 31.614948 22.045474 22.045995 22.045401 15.956406 15.956892 15.958768 15.958777 15.954124 15.954364 15.953457 15.957738 15.957707 15.955943 15.955957 15.954618 15.953143 1.816415 1.822261 1.861738 1.540953 1.599373 1.614338 1.637250 1.487606 1.718072 1.585116 1.610250 1.450018 1.508612 1.402544 1.270688 1.423633 1.071627 1.273752 1.402442 1.455885 1.360444 1.350088 1.016221 1.125129 1.312469 1.362670 1.231275 1.420442 1.434271 1.389225 1.298630 1.125680 1.387295 1.420728 1.115552 1.224839 1.201963 1.243707 1.864692 1.706132 1.476494 1.502427 1.562672 1.599318 1.366985 1.774737 1.035176 1.245009 1.180813 1.477826 1.264225 1.253729 1.188658 1.172229 1.153820 1.245507 1.610561 1.540210 1.328669 1.244421 1.328655 1.264573 1.451274 1.327177 1.358196 1.321080 1.649666 1.382964 1.230575 1.392910 1.413947 1.775084 1.372745 1.401629 1.384219 1.326289 1.342910 1.798036 1.405846 1.638643 1.440849 1.655844 1.664896 1.637099 1.690904 1.944655 1.364546 1.466873 1.540504 1.800378 1.589355 2.050784 1.695027 1.835847 1.484161 2.296246 2.190836 2.400439 1.694630 2.147827 2.351497 2.254953 2.441858 1.940977 2.634804 1.737692 2.153319 2.568279 1.775701 2.166551 1.831370 2.393617 2.466443 2.595079 2.447392 3.030410 2.302550 2.304893 2.450913 2.283598 2.391296 2.385579 2.345810 2.218306 2.682985 2.584796 3.001729 2.822528 2.987528 3.072840 3.003600 2.904438 3.077221 2.931356 2.872565 2.798722 2.849229 2.863024 2.650712 2.561106 2.627129 2.614622 2.861999 2.687118 2.760261 2.806942 2.815473 2.737782 2.739151 2.840387 2.920688 2.801957 3.056245 2.740993 3.330306 2.893662 3.941991 4.233022 57.410879 57.405968 57.412626 57.407274 57.408412 57.399967 57.398195 57.402625 57.370640 57.399504 57.399688 57.393996 57.381204 80.070075 80.070787 80.071803 6.643705725683D+02 PT2169.900S 2017-11-21T16:23:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N C 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 H -0.174715 -0.101396 -0.612664 -0.462917 -0.463345 -0.383491 -0.351359 0.210120 -0.516058 0.453862 0.173552 -0.049639 -0.423120 -0.352201 -0.238898 -0.273932 0.230284 0.226427 0.226703 0.225243 0.223200 0.227256 0.231954 0.233044 0.241376 0.233962 0.204654 0.226568 0.228750 0.312576 0.294204 0.00000 -9.92780 -9.91795 -9.90775 -9.90251 -9.90189 -9.90130 -9.89801 -9.89750 -9.89333 -9.89212 -9.87481 -0.88444 -0.85465 -0.79723 -0.76483 -0.71640 -0.69173 -0.67476 -0.66301 -0.63548 -0.57855 -0.56744 -0.53816 -0.52666 -0.52207 -0.48694 -0.47943 -0.44410 -0.44311 -0.42772 -0.42738 -0.40486 -0.38350 -0.37517 -0.37031 -0.36750 -0.35930 -0.34978 -0.34519 -0.34111 -0.31121 -0.30691 -0.30439 -0.30216 -0.29000 -0.28680 -0.28001 -0.23005 -0.21601 -0.19909 -0.18545 -0.14430 -0.05406 -0.02355 0.01621 0.05916 0.06413 0.08053 0.09541 0.09702 0.10578 0.11393 0.12264 0.12513 0.13313 0.14165 0.14442 0.14770 0.15098 0.15630 0.17243 0.18853 0.19358 0.19406 0.20722 0.21208 0.21442 0.22099 0.22913 0.23252 0.25065 0.25265 0.25338 0.26465 0.27323 0.27656 0.28591 0.28780 0.29549 0.29705 0.31236 0.31545 0.32779 0.33190 0.34586 0.35792 0.36631 0.36885 0.37366 0.37978 0.38822 0.39175 0.40016 0.40257 0.40474 0.40872 0.42036 0.42439 0.43113 0.43678 0.44366 0.44947 0.45366 0.47141 0.48262 0.49142 0.50772 0.52287 0.53766 0.54318 0.55769 0.57074 0.58757 0.60110 0.60333 0.62560 0.65105 0.67350 0.70203 0.71180 0.74248 0.76083 0.76590 0.79181 0.80843 0.83601 0.85482 0.89034 0.91004 0.91864 0.93259 0.95182 0.95647 0.97388 0.99356 1.00228 1.01074 1.03663 1.04885 1.06696 1.08559 1.10474 1.11413 1.12437 1.15973 1.16153 1.19236 1.19551 1.20673 1.23927 1.25281 1.27392 1.31272 1.37319 1.39824 1.44090 1.46987 1.53620 1.61694 22.29332 22.50421 22.50878 22.56516 22.57617 22.58392 22.62195 22.63279 22.66321 22.68200 22.72635 22.77566 22.80593 31.48703 31.56834 31.61495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00540 -14.00325 -13.96921 -9.96945 -9.95422 -9.92780 -9.91795 -9.90775 -9.90251 -9.90189 -9.90130 -9.89801 -9.89750 -9.89333 -9.89212 -9.87481 -0.88444 -0.85465 -0.79723 -0.76483 -0.71640 -0.69173 -0.67476 -0.66301 -0.63548 -0.57855 -0.56744 -0.53816 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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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.15912 0.83108 0.81380 0.70395 0.95243 0.92909 1.21191 0.07794 0.05926 0.41946 1.15958 0.83049 0.86824 0.74318 1.00720 1.03683 0.93068 0.06021 0.14266 0.32821 1.15905 0.83134 0.81628 0.74581 0.98985 0.95539 1.20995 0.18138 0.20386 0.55200 1.17430 0.81423 0.72384 0.63731 0.86557 0.87456 0.91818 0.11953 0.12148 0.20673 1.17429 0.81425 0.72392 0.63492 0.88797 0.85694 0.91493 0.14099 0.10244 0.20420 1.17433 0.81426 0.73285 0.63135 0.85953 0.82254 0.94852 0.07566 0.09175 0.22435 1.17434 0.81426 0.73627 0.61396 0.81909 0.85437 0.95416 0.05704 0.09621 0.23686 1.17438 0.81416 0.77213 0.26294 0.86350 0.89822 0.80004 -0.03783 0.04270 0.20089 1.17418 0.81408 0.73077 0.56287 0.89700 0.91130 0.86445 0.03085 0.22358 0.31241 1.17439 0.81380 0.75612 0.44241 0.93127 0.91172 0.75198 -0.14288 -0.30259 0.20263 1.17424 0.81389 0.74366 0.46628 0.90550 0.89995 0.83255 -0.10651 -0.13553 0.23429 1.17441 0.81399 0.77383 0.28904 0.90720 0.86131 0.77405 0.19398 0.03188 0.19224 1.17436 0.81404 0.75043 0.54779 0.92031 0.92476 0.77154 0.09417 0.17040 0.25883 1.17438 0.81402 0.75070 0.54649 0.91861 0.93072 0.76330 0.03393 0.15529 0.26048 1.17442 0.81414 0.75535 0.52682 0.93054 0.92222 0.74822 0.05165 0.06715 0.24863 1.17438 0.81418 0.74998 0.53079 0.93259 0.90388 0.77738 0.14766 -0.00914 0.25816 0.51422 0.26036 0.51441 0.26319 0.51407 0.26101 0.51419 0.26552 0.51392 0.26856 0.51485 0.25780 0.51433 0.26788 0.51304 0.24080 0.51620 0.24614 0.51645 0.25593 0.51988 0.28971 0.51670 0.26139 0.51643 0.26071 0.48899 0.19013 0.49640 0.18893 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 N N N C 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 H -0.158060 -0.107281 -0.644922 -0.455729 -0.454850 -0.375146 -0.356562 0.208876 -0.521480 0.461143 0.171689 -0.011943 -0.426643 -0.347910 -0.239151 -0.279864 0.225419 0.222394 0.224919 0.220285 0.217512 0.227354 0.217790 0.246160 0.237653 0.227617 0.190407 0.221910 0.222863 0.320879 0.314671 0.00000 5.26207271e-01 -2.85280436e-01 1.62082073e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3375 -0.7251 0.0412 1.5220 -77.7505 -79.8243 -100.1337 6.5938 -0.1742 -0.0648 8.1524 6.0785 -14.2309 6.5938 -0.1742 -0.0648 -15.4036 -35.6135 -5.0176 -28.7386 -8.6447 -1.2391 9.2067 -2.4221 -0.7017 0.2896 -4305.4460 -958.7189 -142.3982 20.3412 5.6096 46.7026 7.7856 17.3099 4.9818 -875.3388 -844.3311 -240.0613 9.0276 4.9805 6.0241 0 -667.7660049 7.538E-9 3.986E-5 6.0610885,4.519221,-10.5803095,4.9022987,-0.1294819,-0.0482135 C01 [X(C13H15N3)] 0.5262073 -0.2852804 0.0162082 @ -0.000078295 -0.000044826 0.000095022 0.000042787 -0.000093450 -0.000019941 0.000059371 0.000016758 0.000011714 -0.000013923 -0.000041736 0.000104928 -0.000023076 0.000002474 -0.000104075 0.000069677 0.000021769 -0.000104264 0.000022915 0.000032044 0.000044783 0.000015438 0.000122145 -0.000050750 -0.000005420 -0.000021404 0.000016754 0.000022780 -0.000075083 -0.000005563 0.000030454 0.000048052 0.000010535 -0.000046276 -0.000002989 0.000006078 -0.000080665 0.000030935 0.000000637 -0.000081905 0.000059685 -0.000008989 0.000076524 0.000036713 -0.000007722 0.000020571 -0.000080503 -0.000001388 -0.000010417 0.000001277 -0.000019161 -0.000005712 -0.000005052 -0.000025376 -0.000011575 0.000000405 0.000024021 0.000005634 0.000002739 0.000032269 -0.000003569 0.000005011 0.000029790 -0.000003881 -0.000000483 0.000021442 0.000022638 -0.000013651 -0.000019701 -0.000019208 0.000003138 -0.000010059 0.000006354 -0.000010380 -0.000003303 0.000004577 -0.000011125 -0.000003274 0.000011404 0.000004259 0.000001401 -0.000002315 -0.000005244 -0.000000883 0.000009386 0.000014318 -0.000007255 -0.000047432 -0.000002638 0.000003201 0.000013157 0.000006843 -0.000010870 198.15919999999994 AuxInfo=1/0/N:15,16,4,5,13,14,6,7,9,10,11,8,12,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s8;s9;s10;s2s3s11;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000217010 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,4,5,13,14,6,7,9,10,11,8,12,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s8;s9;s10;s2s3s11;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16310.inp" -scrdir="/scratch/" chk=000217010-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 000217010 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 14 14 14 12 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 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 (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| 0.000113 0.000040 0.007262 0.001925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.298918e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.5601097409 190 444 190 57 57 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 31 31 31 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,4,5,13,14,6,7,9,10,11,8,12,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s8;s9;s10;s2s3s11;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338457 0.000000 4.648113 2.313127 0.000000 2.378196 4.669117 6.945802 0.000000 2.370913 4.252432 6.362061 1.551713 0.000000 1.475943 3.736128 6.044272 1.549640 2.435184 0.000000 1.481332 2.788592 4.847270 2.432530 1.546652 2.465144 0.000000 1.382849 1.388117 3.598646 3.717955 3.698547 2.520291 2.522430 0.000000 2.454793 2.454726 4.188041 4.441273 4.781474 2.964265 3.829344 1.415138 0.000000 3.734936 2.847437 3.755873 5.848910 6.081761 4.388743 4.968375 2.447609 1.425933 0.000000 4.210394 2.470251 2.475306 6.533324 6.462416 5.222814 5.126950 2.829918 2.486561 1.449427 0.000000 3.582989 1.348411 1.386567 5.948956 5.593912 4.875320 4.134828 2.361556 2.803086 2.468644 1.456181 0.000000 4.961370 4.285505 4.947206 6.860875 7.283579 5.333807 6.293142 3.783951 2.509215 1.438576 2.475092 3.782507 0.000000 5.637986 3.783475 2.969785 7.956835 7.876219 6.624858 6.515158 4.257612 3.787134 2.487680 1.427728 2.546155 2.831187 0.000000 6.189961 5.126772 5.188668 8.199155 8.530785 6.686771 7.435359 4.916403 3.782199 2.469298 2.842049 4.296577 1.396194 2.445583 0.000000 6.484569 4.932340 4.368818 8.693068 8.801304 7.254436 7.540111 5.117189 4.294215 2.868477 2.462100 3.818254 2.455115 1.400224 1.430252 0.000000 3.317640 5.639448 7.930286 1.103181 2.229551 2.216134 3.410962 4.610259 5.167754 6.592407 7.391960 6.895588 7.485572 8.805730 8.856914 9.458141 0.000000 2.873917 5.005312 7.215973 1.105573 2.191416 2.188068 2.838993 4.129491 4.851177 6.215334 6.865313 6.263330 7.217903 8.268469 8.534931 9.011414 1.788054 0.000000 3.322618 5.000111 6.965619 2.225926 1.103327 3.411657 2.214738 4.617575 5.772297 7.043235 7.326010 6.343570 8.281148 8.723950 9.506717 9.713277 2.742511 2.466769 0.000000 2.843040 4.600008 6.645568 2.192638 1.105787 2.844054 2.187190 4.050200 5.049967 6.319085 6.714438 5.886125 7.478950 8.103316 8.715534 9.001560 2.472555 3.089250 1.788695 0.000000 2.142434 4.173468 6.419776 2.213857 2.965107 1.111643 3.154611 2.912118 3.062802 4.436443 5.392498 5.202773 5.230256 6.746831 6.594138 7.264237 2.437717 3.079215 4.013691 2.964203 0.000000 2.142282 4.099183 6.330088 2.218004 3.373954 1.108124 3.278501 2.810399 2.877253 4.239432 5.226092 5.089296 5.008759 6.567913 6.373844 7.060295 2.785248 2.405031 4.228806 3.911454 1.790054 0.000000 2.142831 2.973880 4.806192 2.934237 2.212796 3.113519 1.109357 2.959257 4.279756 5.312685 5.333245 4.249156 6.660874 6.670035 7.740039 7.752685 3.989067 2.923484 2.451728 3.087297 4.002610 3.666299 0.000000 2.133607 2.596086 4.356336 3.387524 2.230516 3.299421 1.102742 2.750971 4.109796 5.060456 4.987014 3.847609 6.437807 6.303289 7.470808 7.421549 4.252390 3.909078 2.786787 2.437300 3.750924 4.178698 1.780059 0.000000 2.740206 3.444513 5.280043 4.204477 4.856991 2.659942 4.217841 2.192769 1.092841 2.183671 3.476480 3.895670 2.748229 4.667604 4.138072 4.938099 4.754814 4.636000 5.881813 5.091068 2.569976 2.363902 4.744332 4.664958 0.000000 5.113455 4.923873 5.903265 6.715048 7.340437 5.174859 6.543174 4.141562 2.736493 2.186870 3.466707 4.652692 1.096734 3.927921 2.166776 3.451131 7.212075 7.078580 8.364963 7.515210 4.962871 4.733420 6.973559 6.813278 2.519545 0.000000 6.257132 4.154744 2.685267 8.618919 8.380440 7.380296 6.943026 4.911180 4.680814 3.487867 2.198669 2.811187 3.928360 1.097428 3.433142 2.151190 9.517345 8.908624 9.153995 8.611365 7.559102 7.395585 7.014430 6.612266 5.634927 5.025071 0.000000 7.116202 6.197456 6.264251 9.006552 9.441684 7.473070 8.417416 5.896403 4.669155 3.461139 3.938269 5.392767 2.162884 3.434540 1.096249 2.188795 9.595309 9.337684 10.437986 9.606282 7.310976 7.083319 8.742051 8.492136 4.842259 2.495500 4.329529 0.000000 7.559652 5.908876 5.040720 9.783609 9.864391 8.349303 8.575169 6.185780 5.389374 3.963602 3.455689 4.713011 3.442780 2.171053 2.193808 1.095164 10.552914 10.090580 10.762648 10.055293 8.350798 8.145323 8.756919 8.411031 6.016217 4.350300 2.477319 2.517910 0.000000 4.642780 2.455106 1.017132 6.798975 6.030484 6.104342 4.523767 3.841522 4.710912 4.531070 3.378655 2.062680 5.814873 3.985270 6.160230 5.383202 7.802952 7.042720 6.504942 6.330312 6.554632 6.498643 4.388979 3.929573 5.778514 6.713289 3.666566 7.244481 6.053341 0.000000 5.592629 3.256472 1.013776 7.917846 7.367879 6.951089 5.856784 4.457901 4.838972 4.137240 2.712343 2.112681 5.124878 2.679580 5.089087 4.039484 8.893552 8.181557 7.979247 7.628399 7.281203 7.176422 5.805328 5.354800 5.924060 6.161653 2.048739 6.109914 4.520596 1.759261 0.000000 C13H15N3 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,4,5,13,14,6,7,9,10,11,8,12,3,2,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:31NN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s8;s9;s10;s2s3s11;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2319246 0.2995017 0.2432039 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= 40851 LenC2= 7273 LenP2D= 24271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.57D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.505347113071 -667.600789682354 -0.095442569283 -667.727197754432 -0.126408072078 -667.741621330919 -0.014423576486 -667.764348333150 -0.022727002231 -667.765786223854 -0.001437890704 -667.765904877311 -0.000118653457 -667.765935107075 -0.000030229765 -667.765937235307 -0.000002128232 -667.766009422081 -0.000072186774 -667.766009484666 -0.000000062585 -667.766009611746 -0.000000127080 -667.766009691989 -0.000000080243 -667.766009703809 -0.000000011820 -667.766009704268 -0.000000000459 -667.766009704319 -0.000000000051 -667.766009704332 -0.000000000013 -667.766009704 17 6.643705743639e+02 -3.619827109554e+03 1.254130415745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122618. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.90D-15 1.04D-09 XBig12= 7.28D+02 2.07D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.90D-15 1.04D-09 XBig12= 1.93D+02 2.16D+00. 93 vectors produced by pass 2 Test12= 7.90D-15 1.04D-09 XBig12= 8.69D-01 8.07D-02. 93 vectors produced by pass 3 Test12= 7.90D-15 1.04D-09 XBig12= 2.64D-04 1.63D-03. 60 vectors produced by pass 4 Test12= 7.90D-15 1.04D-09 XBig12= 3.26D-08 1.82D-05. 7 vectors produced by pass 5 Test12= 7.90D-15 1.04D-09 XBig12= 2.23D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 7.90D-15 1.04D-09 XBig12= 1.03D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.131 -6.820 175.038 1.186 -1.307 80.702 506.961 -15.639 372.147 3.851 -5.308 128.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1782.900S 2017-11-21T16:30:44.000+01:00 -14.00540 -14.00325 -13.96921 -9.96944 -9.95422 -9.92780 -9.91795 -9.90774 -9.90251 -9.90189 -9.90130 -9.89802 -9.89750 -9.89333 -9.89212 -9.87481 -0.88444 -0.85465 -0.79723 -0.76483 -0.71640 -0.69173 -0.67476 -0.66301 -0.63548 -0.57855 -0.56744 -0.53816 -0.52666 -0.52206 -0.48694 -0.47943 -0.44410 -0.44311 -0.42772 -0.42738 -0.40486 -0.38350 -0.37517 -0.37031 -0.36750 -0.35931 -0.34977 -0.34519 -0.34111 -0.31120 -0.30691 -0.30439 -0.30216 -0.29000 -0.28680 -0.28001 -0.23005 -0.21601 -0.19909 -0.18545 -0.14430 -0.05406 -0.02355 0.01621 0.05916 0.06413 0.08053 0.09541 0.09702 0.10578 0.11394 0.12264 0.12513 0.13313 0.14165 0.14442 0.14771 0.15098 0.15630 0.17243 0.18853 0.19357 0.19406 0.20723 0.21208 0.21442 0.22099 0.22914 0.23252 0.25066 0.25265 0.25338 0.26465 0.27323 0.27657 0.28591 0.28781 0.29550 0.29705 0.31236 0.31546 0.32779 0.33190 0.34586 0.35792 0.36631 0.36885 0.37367 0.37978 0.38822 0.39175 0.40016 0.40258 0.40474 0.40872 0.42037 0.42440 0.43114 0.43679 0.44367 0.44947 0.45366 0.47142 0.48262 0.49142 0.50772 0.52287 0.53767 0.54318 0.55769 0.57074 0.58756 0.60110 0.60333 0.62560 0.65105 0.67350 0.70203 0.71179 0.74248 0.76083 0.76590 0.79181 0.80843 0.83601 0.85482 0.89034 0.91003 0.91863 0.93259 0.95182 0.95648 0.97388 0.99357 1.00228 1.01074 1.03663 1.04885 1.06696 1.08559 1.10473 1.11413 1.12437 1.15973 1.16154 1.19236 1.19551 1.20674 1.23927 1.25281 1.27392 1.31272 1.37320 1.39824 1.44090 1.46987 1.53620 1.61694 22.29332 22.50421 22.50878 22.56516 22.57617 22.58392 22.62195 22.63279 22.66320 22.68200 22.72636 22.77566 22.80594 31.48703 31.56834 31.61495 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 N N N C 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 H -0.158056 -0.107303 -0.644922 -0.455739 -0.454832 -0.375127 -0.356615 0.208878 -0.521473 0.461143 0.171696 -0.011924 -0.426636 -0.347914 -0.239153 -0.279872 0.225419 0.222397 0.224922 0.220289 0.217508 0.227353 0.217805 0.246168 0.237647 0.227614 0.190404 0.221910 0.222864 0.320879 0.314669 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 N N N C C C C C C C C C C C C C -0.158056 -0.107303 -0.009373 -0.007924 -0.009621 0.069733 0.107359 0.208878 -0.283827 0.461143 0.171696 -0.011924 -0.199021 -0.157510 -0.017243 -0.057008 0.00000 -5.24216120e-01 2.88862445e-01 1.65014254e-02 2.71130925e+02 -6.82005040e+00 1.75038353e+02 1.18593616e+00 -1.30653580e+00 8.07024318e+01 -7.7824 -0.0010 -0.0009 -0.0006 4.4946 13.6512 42.3011 71.7965 89.7577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2514 71.7508 89.7575 120.0242 147.6628 182.8516 233.2033 244.4471 271.1623 284.8988 304.8881 307.6030 351.5775 418.9913 483.2386 512.7311 524.2740 527.8091 563.5701 572.4576 590.6176 657.9315 683.6732 701.7401 733.8011 737.8231 787.9639 798.7610 828.2986 858.8119 863.2432 867.6969 894.4008 913.3431 923.3150 934.0755 958.0910 977.5237 979.8024 1025.3233 1057.3353 1094.6469 1113.1512 1125.4895 1147.4784 1156.8637 1169.9192 1175.4612 1192.9606 1216.4986 1230.7828 1240.5778 1267.7811 1299.9877 1310.1435 1325.8985 1337.0913 1372.0698 1376.1946 1396.4082 1422.0649 1446.4379 1466.8118 1471.4458 1478.8697 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