Gaussian 09 GINC-KIMIK2021 CBGUSER 000116168 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.14579999999995 0 1 AuxInfo=1/0/N:14,11,12,9,10,7,4,5,3,13,8,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s7;s1;s1;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24844.inp" -scrdir="/scratch/" chk=000116168.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000116168 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 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 1 1 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 1.0078250 1.0078250 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 2 23 24 3 5 15 4 16 17 6 18 19 7 20 21 7 8 22 9 10 11 25 12 26 13 27 13 28 14 29 30 31 1.4619 1.0193 1.0191 1.5298 1.5351 1.0981 1.5331 1.0986 1.0971 1.5121 1.0972 1.0976 1.5029 1.0971 1.0979 1.3469 1.4834 1.0864 1.3959 1.3961 1.3949 1.0864 1.3949 1.0863 1.395 1.0869 1.3947 1.0869 1.4913 1.0945 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 1 1 1 3 3 5 2 2 2 4 4 16 3 3 3 6 6 18 2 2 2 7 7 20 4 4 7 5 5 6 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 13 13 13 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 23 24 24 3 5 15 5 15 15 4 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 8 8 6 22 22 9 10 10 11 25 25 12 26 26 13 27 27 13 28 28 12 14 14 29 30 31 30 31 31 109.632 109.7029 106.4616 110.3079 110.6235 107.9389 110.4827 108.6398 108.7742 110.56 110.1418 110.7578 109.4389 109.0549 106.8026 113.4403 107.7896 108.405 110.4635 109.0394 107.5166 113.3296 109.1719 110.613 109.0799 107.6469 106.7789 121.3895 117.5964 121.0128 123.8744 114.4186 121.7004 120.0783 120.0808 119.8409 120.0792 122.329 117.5716 120.0745 122.0119 117.9089 120.0026 119.3472 120.6498 120.0082 119.3303 120.661 119.9946 119.9877 120.0176 110.0725 111.1615 111.1436 108.6771 108.6992 106.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 24 1 1 1 5 5 5 15 15 15 1 1 1 3 3 3 15 15 15 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 2 2 20 20 21 21 4 4 8 8 4 4 7 7 6 6 10 10 6 6 9 9 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 3 5 15 3 5 15 4 16 17 4 16 17 4 16 17 7 20 21 7 20 21 7 20 21 6 18 19 6 18 19 6 18 19 7 8 7 8 7 8 6 22 6 22 6 22 5 22 5 22 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 14 12 14 11 14 11 14 29 30 31 29 30 31 177.403 -60.0535 58.8468 60.8316 -176.625 -57.7247 -177.6429 61.2817 -56.642 59.7311 -61.3443 -179.268 -59.5161 179.4085 61.4848 -165.4973 72.7101 -44.5037 -43.0559 -164.8485 77.9377 76.1098 -45.6828 -162.8965 -46.1717 -168.8084 75.0937 75.3199 -47.3168 -163.4147 -168.1788 69.1844 -46.9134 16.6347 -163.7849 137.781 -42.6387 -104.274 75.3063 13.6943 -165.3841 135.5384 -43.5401 -108.9574 71.9642 -0.008 179.0058 -179.574 -0.5603 150.4211 -29.5777 -29.9969 150.0043 -179.9965 -1.6732 0.0023 178.3257 -179.9916 -0.7945 0.0096 179.2067 -0.0079 179.7573 -178.4097 1.3555 -0.0159 179.7124 -179.2454 0.4828 0.0017 -179.9537 -179.7605 0.2841 0.0102 179.9656 -179.7144 0.241 89.6085 -149.9243 -30.8748 -90.3469 30.1203 149.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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= 7021 NPrTT= 35325 LenC2= 6414 LenP2D= 21614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.73D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00559 0.00730 0.00870 0.00904 0.01189 0.01344 0.01628 0.01666 0.01853 0.02115 0.02149 0.02151 0.02155 0.02158 0.02160 0.02173 0.02544 0.02963 0.03410 0.04124 0.04506 0.04998 0.05258 0.05444 0.05814 0.06167 0.07136 0.07275 0.08017 0.08097 0.09302 0.09454 0.09879 0.11892 0.14156 0.15058 0.15970 0.15999 0.15999 0.16000 0.16007 0.16031 0.16041 0.16071 0.16605 0.18844 0.19332 0.22001 0.22940 0.23203 0.23660 0.24933 0.25003 0.27977 0.28357 0.28463 0.29661 0.30910 0.31831 0.33419 0.33689 0.33850 0.33908 0.33980 0.33991 0.34020 0.34047 0.34178 0.34210 0.34268 0.34607 0.35175 0.35179 0.35235 0.35418 0.35673 0.36611 0.42074 0.42853 0.43980 0.44487 0.45565 0.46452 0.46681 0.48865 0.54335 RFO step: Lambda=-8.00278853D-08. 1 2 0.00114637 0.00000071 0.00000135 0.00000124 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.79351 1.93944 1.93911 2.91406 2.91814 2.11620 2.91836 2.09183 2.09557 2.89141 2.09257 2.09971 2.86402 2.09787 2.09996 2.58590 2.82071 2.07575 2.69263 2.69004 2.66143 2.07060 2.66663 2.06968 2.68361 2.07377 2.67785 2.07354 2.86990 2.09362 2.08711 2.08743 1.98848 1.98503 1.94650 1.92194 1.91176 1.97209 1.90169 1.87553 1.87909 1.93851 1.88559 1.92349 1.93004 1.91498 1.86985 1.96929 1.91203 1.90946 1.91247 1.90720 1.84954 1.96572 1.92414 1.87966 1.91260 1.92673 1.85134 2.09895 2.05369 2.13031 2.17663 2.02355 2.08291 2.13268 2.10991 2.04052 2.11971 2.08665 2.07634 2.12062 2.08984 2.07267 2.11854 2.08313 2.08143 2.11725 2.08311 2.08282 2.04943 2.11563 2.11808 1.93910 1.94723 1.94675 1.87147 1.87058 1.88505 -3.03820 -0.94713 1.14763 0.98792 3.07899 -1.10943 -3.09494 1.06865 -0.96894 1.09108 -1.02852 -3.06610 -0.94021 -3.05981 1.18579 -2.90194 1.23908 -0.77340 -0.79850 -2.94067 1.33004 1.23051 -0.91166 -2.92413 -0.82870 -2.96437 1.29836 1.26465 -0.87102 -2.89147 -2.95966 1.18785 -0.83260 0.28961 -2.87479 2.42503 -0.73937 -1.83874 1.28005 0.28491 -2.84095 2.43354 -0.69232 -1.81679 1.34054 -0.01761 3.10775 -3.13537 -0.01001 2.74956 -0.37890 -0.41527 2.73945 3.13196 -0.04352 -0.02227 3.08543 -3.13170 -0.00193 0.02236 -3.13106 0.00488 3.13183 -3.10302 0.02392 -0.00504 3.13671 -3.13492 0.00683 0.01297 -3.11904 -3.11399 0.03718 -0.01289 3.11911 3.12855 -0.02264 1.54494 -2.65087 -0.54098 -1.58669 0.50067 2.61057 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00005 -0.00010 -0.00008 0.00003 0.00014 0.00001 0.00003 -0.00010 0.00000 -0.00001 0.00015 0.00000 -0.00001 -0.00006 0.00020 0.00000 -0.00008 -0.00007 0.00012 -0.00002 0.00012 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00009 -0.00002 0.00002 0.00002 0.00002 0.00003 -0.00013 -0.00002 0.00001 0.00002 0.00014 -0.00005 -0.00009 0.00014 0.00004 0.00002 -0.00001 -0.00016 -0.00004 0.00013 -0.00018 0.00004 -0.00007 0.00004 0.00003 0.00005 -0.00006 0.00018 -0.00005 -0.00015 0.00002 0.00005 -0.00009 0.00004 -0.00004 -0.00019 0.00023 -0.00007 -0.00003 0.00010 -0.00004 0.00020 -0.00016 -0.00004 0.00014 -0.00010 -0.00004 -0.00003 0.00006 -0.00003 -0.00003 0.00007 0.00006 -0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00007 0.00007 -0.00012 -0.00021 -0.00005 -0.00014 -0.00010 0.00006 -0.00003 -0.00038 -0.00048 -0.00047 -0.00046 -0.00056 -0.00055 -0.00040 -0.00051 -0.00049 0.00007 0.00014 0.00005 0.00013 0.00020 0.00011 0.00010 0.00017 0.00007 0.00055 0.00068 0.00072 0.00069 0.00082 0.00085 0.00054 0.00066 0.00070 -0.00038 -0.00034 -0.00057 -0.00053 -0.00055 -0.00051 0.00002 0.00001 -0.00005 -0.00006 -0.00015 -0.00015 0.00009 0.00009 0.00005 0.00005 0.00012 0.00022 0.00015 0.00026 0.00022 0.00029 0.00012 0.00019 -0.00019 -0.00017 -0.00009 -0.00007 -0.00003 0.00003 -0.00011 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00010 -0.00014 -0.00015 -0.00020 0.00013 0.00018 0.00013 0.00018 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-0.00009 0.00006 0.00011 -0.00021 0.00010 -0.00008 -0.00026 0.00034 0.00005 -0.00003 -0.00002 0.00003 0.00019 -0.00021 0.00002 0.00011 -0.00012 0.00000 -0.00005 0.00005 0.00001 -0.00005 0.00004 -0.00003 -0.00002 0.00004 0.00007 -0.00007 -0.00007 0.00008 0.00001 -0.00001 -0.00052 -0.00054 -0.00060 -0.00003 -0.00005 -0.00011 -0.00038 -0.00042 -0.00049 -0.00027 -0.00030 -0.00038 -0.00039 -0.00043 -0.00050 -0.00013 0.00010 -0.00013 -0.00033 -0.00011 -0.00033 -0.00009 0.00014 -0.00009 0.00093 0.00110 0.00129 0.00105 0.00121 0.00140 0.00093 0.00109 0.00128 -0.00100 -0.00096 -0.00128 -0.00124 -0.00130 -0.00126 0.00024 0.00034 0.00012 0.00021 0.00005 0.00015 0.00041 0.00031 0.00038 0.00027 0.00135 0.00137 0.00139 0.00141 0.00018 0.00038 0.00017 0.00037 -0.00020 -0.00011 -0.00018 -0.00009 -0.00004 0.00002 -0.00024 -0.00019 0.00006 -0.00004 -0.00002 -0.00013 -0.00009 -0.00015 -0.00014 -0.00020 0.00007 0.00014 0.00018 0.00024 -0.00279 -0.00268 -0.00280 -0.00285 -0.00275 -0.00287 2.79355 1.93945 1.93913 2.91390 2.91803 2.11629 2.91843 2.09185 2.09561 2.89132 2.09264 2.09968 2.86418 2.09790 2.09997 2.58585 2.82101 2.07573 2.69261 2.68999 2.66150 2.07059 2.66675 2.06967 2.68363 2.07378 2.67782 2.07355 2.87007 2.09360 2.08711 2.08746 1.98831 1.98485 1.94639 1.92175 1.91171 1.97209 1.90180 1.87570 1.87908 1.93864 1.88564 1.92352 1.92997 1.91481 1.86988 1.96946 1.91175 1.90952 1.91241 1.90735 1.84948 1.96563 1.92417 1.87991 1.91246 1.92663 1.85140 2.09906 2.05348 2.13041 2.17654 2.02329 2.08325 2.13273 2.10988 2.04050 2.11974 2.08683 2.07613 2.12063 2.08995 2.07255 2.11854 2.08307 2.08148 2.11727 2.08305 2.08287 2.04940 2.11561 2.11813 1.93917 1.94716 1.94668 1.87156 1.87060 1.88504 -3.03872 -0.94767 1.14704 0.98789 3.07894 -1.10954 -3.09532 1.06823 -0.96943 1.09081 -1.02882 -3.06648 -0.94060 -3.06023 1.18529 -2.90206 1.23917 -0.77352 -0.79883 -2.94078 1.32971 1.23042 -0.91153 -2.92422 -0.82777 -2.96328 1.29965 1.26570 -0.86981 -2.89007 -2.95873 1.18894 -0.83131 0.28861 -2.87575 2.42375 -0.74061 -1.84004 1.27879 0.28515 -2.84061 2.43365 -0.69210 -1.81674 1.34069 -0.01720 3.10805 -3.13499 -0.00975 2.75091 -0.37753 -0.41388 2.74086 3.13214 -0.04314 -0.02210 3.08580 -3.13189 -0.00204 0.02217 -3.13115 0.00484 3.13184 -3.10326 0.02373 -0.00497 3.13667 -3.13494 0.00670 0.01288 -3.11919 -3.11413 0.03698 -0.01282 3.11925 3.12873 -0.02239 1.54216 -2.65356 -0.54378 -1.58955 0.49792 2.60770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.004662 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.801211e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 2 23 24 3 5 15 4 16 17 6 18 19 7 20 21 7 8 22 9 10 11 25 12 26 13 27 13 28 14 29 30 31 1.4783 1.0263 1.0261 1.5421 1.5442 1.1198 1.5443 1.1069 1.1089 1.5301 1.1073 1.1111 1.5156 1.1101 1.1113 1.3684 1.4927 1.0984 1.4249 1.4235 1.4084 1.0957 1.4111 1.0952 1.4201 1.0974 1.4171 1.0973 1.5187 1.1079 1.1045 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 1 1 1 3 3 5 2 2 2 4 4 16 3 3 3 6 6 18 2 2 2 7 7 20 4 4 7 5 5 6 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 13 13 13 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 23 24 24 3 5 15 5 15 15 4 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 8 8 6 22 22 9 10 10 11 25 25 12 26 26 13 27 27 13 28 28 12 14 14 29 30 31 30 31 31 113.9313 113.734 111.5265 110.1192 109.5359 112.9926 108.9588 107.4601 107.6642 111.0683 108.0363 110.2079 110.5833 109.7204 107.1346 112.8321 109.5511 109.404 109.5766 109.2745 105.9707 112.6272 110.2453 107.6968 109.5842 110.3934 106.0741 120.2612 117.6677 122.0577 124.7116 115.9407 119.3417 122.1937 120.8889 116.9134 121.4505 119.556 118.9656 121.5023 119.7391 118.7552 121.3832 119.3544 119.2571 121.3098 119.3532 119.337 117.4238 121.2166 121.3573 111.1023 111.5679 111.5405 107.2275 107.1766 108.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 24 24 24 1 1 1 5 5 5 15 15 15 1 1 1 3 3 3 15 15 15 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 2 2 20 20 21 21 4 4 8 8 4 4 7 7 6 6 10 10 6 6 9 9 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 3 5 15 3 5 15 4 16 17 4 16 17 4 16 17 7 20 21 7 20 21 7 20 21 6 18 19 6 18 19 6 18 19 7 8 7 8 7 8 6 22 6 22 6 22 5 22 5 22 9 10 9 10 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 14 12 14 11 14 11 14 29 30 31 29 30 -174.0761 -54.2665 65.7546 56.6035 176.4131 -63.5657 -177.3269 61.2291 -55.5159 62.5142 -58.9297 -175.6747 -53.87 -175.3139 67.941 -166.2687 70.9939 -44.3123 -45.7506 -168.4879 76.2058 70.503 -52.2343 -167.5406 -47.4812 -169.8462 74.3908 72.459 -49.906 -165.669 -169.5762 68.0589 -47.7042 16.5931 -164.7135 138.9438 -42.3628 -105.3519 73.3415 16.324 -162.7742 139.4313 -39.6669 -104.0944 76.8074 -1.009 178.0608 -179.6435 -0.5738 157.5383 -21.7094 -23.7933 156.959 179.4479 -2.4936 -1.2761 176.7824 -179.433 -0.1104 1.281 -179.3965 0.2795 179.4404 -177.7901 1.3708 -0.2885 179.7205 -179.6176 0.3914 0.7433 -178.708 -178.4184 2.1304 -0.7385 178.7119 179.2524 -1.2972 88.5188 -151.8839 -30.9958 -90.9108 28.6865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:14,11,12,9,10,7,4,5,3,13,8,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s7;s1;s1;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.461915 0.000000 2.455565 1.529785 0.000000 3.808744 2.517512 1.533084 0.000000 2.464679 1.535099 2.517992 2.972432 0.000000 4.291080 2.891860 2.545822 1.512124 2.515783 0.000000 3.798639 2.538218 2.858915 2.494407 1.502900 1.346851 0.000000 5.774311 4.367248 3.892168 2.562239 3.878324 1.483377 2.464377 0.000000 6.597871 5.268725 4.938775 3.792743 4.424446 2.494902 2.941612 1.395911 0.000000 6.573492 5.144241 4.478455 2.958825 4.969893 2.495118 3.672200 1.396127 2.416036 0.000000 7.971011 6.617936 6.205528 4.937073 5.808162 3.776271 4.315636 2.417853 1.394872 2.789722 0.000000 7.950845 6.519262 5.845883 4.329560 6.233641 3.776416 4.843155 2.417982 2.789732 1.394870 2.415905 0.000000 8.566218 7.153222 6.587919 5.153179 6.586129 4.275422 5.101680 2.792046 2.416120 2.415969 1.394987 1.394735 0.000000 10.057451 8.642842 8.054847 6.604710 8.055868 5.766693 6.562805 4.283316 3.781709 3.781810 2.499882 2.500043 1.491271 0.000000 2.081307 1.098077 2.149376 2.734964 2.155766 3.141017 2.909497 4.507409 5.526980 5.090989 6.807458 6.458471 7.205853 8.671374 0.000000 2.723776 2.168975 1.098557 2.162909 2.772798 2.918978 3.125583 4.175139 5.017848 4.905595 6.286873 6.197727 6.792802 8.238207 3.065238 0.000000 2.696446 2.175661 1.097090 2.156888 3.478727 3.468452 3.905700 4.705294 5.860236 5.044528 7.057994 6.396975 7.287337 8.719863 2.503371 1.762733 0.000000 4.585213 3.444651 2.140561 1.097190 3.883759 2.156482 3.297680 2.732747 3.901093 2.889331 4.882040 4.118884 4.970718 6.348873 3.765132 2.384848 2.520711 0.000000 4.157016 2.865300 2.148838 1.097555 3.530119 2.138681 3.098399 2.941538 4.300911 2.937360 5.319758 4.293091 5.316621 6.718031 2.648564 3.044113 2.385826 1.770129 0.000000 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.15942 0.83092 0.84414 0.82057 0.91333 0.97953 1.16616 0.17241 0.18558 0.47908 1.17433 0.81417 0.73134 0.54696 0.79735 0.89193 0.91135 -0.01479 0.09282 0.15948 1.17425 0.81415 0.72322 0.62243 0.86729 0.90568 0.90506 0.10948 0.16992 0.17298 1.17421 0.81414 0.72215 0.64651 0.88199 0.89427 0.92091 0.12074 0.16383 0.20682 1.17422 0.81414 0.72512 0.63534 0.88188 0.88787 0.92784 0.10089 0.12505 0.20068 1.17436 0.81385 0.75234 0.38385 0.90536 0.91242 0.78212 -0.12205 -0.13195 0.19828 1.17436 0.81400 0.74279 0.57337 0.90103 0.93434 0.77995 0.09021 0.14374 0.25151 1.17432 0.81380 0.75507 0.43439 0.91936 0.91697 0.79114 -0.08576 -0.21103 0.15590 1.17434 0.81395 0.75189 0.53555 0.93447 0.91973 0.78321 0.08605 0.16688 0.22874 1.17432 0.81396 0.75041 0.54302 0.93481 0.92422 0.78192 0.06550 0.16474 0.23904 1.17435 0.81399 0.75024 0.54090 0.93296 0.91762 0.78493 0.11555 0.15515 0.24145 1.17435 0.81399 0.75015 0.53937 0.93244 0.91955 0.78419 0.11834 0.15732 0.24081 1.17436 0.81401 0.75966 0.34835 0.91203 0.91460 0.77793 -0.12260 -0.20391 0.16070 1.17415 0.81428 0.72564 0.71420 0.88687 0.93740 0.93041 0.15058 0.24756 0.23540 0.52564 0.26587 0.51464 0.25025 0.51952 0.28601 0.51639 0.25144 0.51763 0.27326 0.51808 0.28172 0.51080 0.25057 0.52301 0.25260 0.51204 0.23686 0.51173 0.23836 0.52134 0.23899 0.52249 0.23951 0.52145 0.24311 0.52148 0.24380 0.51233 0.25221 0.51443 0.26235 0.51427 0.26268 -0.0603 0.6594 -1.4621 1.6050 -76.3324 -77.3904 -87.6402 -3.4016 8.5480 -0.9813 4.1219 3.0639 -7.1858 -3.4016 8.5480 -0.9813 25.2441 -4.4686 0.7589 2.4901 15.9223 -48.1032 0.7615 -1.0018 -0.9175 -9.3185 -4458.4220 -577.2246 -187.0829 -93.9410 254.3141 4.5733 -10.9247 -5.3591 4.1659 -819.9403 -839.6890 -130.3215 8.3908 4.6568 1.5013 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 0 170.14579999999995 AuxInfo=1/0/N:14,11,12,9,10,7,4,5,3,13,8,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s7;s1;s1;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478263 0.000000 2.476169 1.542055 0.000000 3.845700 2.544614 1.544331 0.000000 2.469120 1.544214 2.511936 3.003545 0.000000 4.337439 2.926669 2.561223 1.530070 2.555670 0.000000 3.815399 2.546056 2.853886 2.514735 1.515574 1.368400 0.000000 5.829709 4.408589 3.920415 2.586531 3.930304 1.492658 2.503759 0.000000 6.716602 5.363778 5.044794 3.884008 4.520924 2.554330 3.018114 1.424877 0.000000 6.654461 5.218696 4.506175 2.976676 5.068281 2.536939 3.761097 1.423510 2.427524 0.000000 8.099445 6.722152 6.318467 5.033321 5.921060 3.847871 4.411799 2.471408 1.408366 2.805007 0.000000 8.050847 6.609907 5.900712 4.375171 6.350958 3.839117 4.951741 2.473237 2.806773 1.411118 2.424548 0.000000 8.720007 7.289381 6.713318 5.265138 6.741696 4.383923 5.245497 2.891353 2.466427 2.465278 1.420106 1.417060 0.000000 10.237851 8.803760 8.210865 6.745497 8.237893 5.902298 6.732929 4.409813 3.860327 3.861227 2.560984 2.560123 1.518688 0.000000 2.175445 1.119843 2.160611 2.706114 2.165203 3.102135 2.861080 4.461682 5.508806 5.101546 6.794671 6.472043 7.238507 8.722045 0.000000 2.712181 2.158770 1.106947 2.193695 2.710980 2.927191 3.089407 4.209945 5.148327 4.928777 6.430218 6.258775 6.940184 8.423919 3.069554 0.000000 2.701180 2.188386 1.108927 2.184127 3.483718 3.505024 3.920331 4.754271 5.982257 5.089593 7.186951 6.466614 7.427208 8.890033 2.549850 1.782792 0.000000 4.647162 3.494672 2.180760 1.107338 3.925468 2.168576 3.325203 2.743688 4.003814 2.833561 4.984918 4.108554 5.061144 6.473817 3.760495 2.465483 2.569913 0.000000 4.211280 2.906460 2.181674 1.111119 3.588490 2.167505 3.137371 2.959827 4.355588 2.971261 5.376113 4.335506 5.399504 6.823158 2.627635 3.094968 2.439052 1.771398 0.000000 2.819589 2.191679 3.477142 3.929195 1.110146 3.355466 2.158081 4.600451 5.052257 5.750409 6.408888 6.974350 7.285706 8.742715 2.450864 3.770627 4.341724 4.923502 4.323869 0.000000 2.568652 2.159338 2.861847 3.585130 1.111251 3.180284 2.169239 4.490618 4.915436 5.703445 6.316306 6.949028 7.241693 8.723396 3.066250 2.617508 3.819644 4.315072 4.366662 1.774950 0.000000 4.683585 3.522204 3.946295 3.516113 2.227107 2.133585 1.098440 2.716403 2.702229 4.080007 4.024800 5.055112 5.062716 6.468826 3.765759 4.092551 5.018098 4.234135 4.075829 2.467268 2.696507 0.000000 1.026306 2.114095 3.399894 4.643649 2.686270 4.914128 4.160164 6.388343 7.163529 7.297729 8.556584 8.671856 9.260927 10.771039 2.566454 3.637716 3.686302 5.527922 4.949546 2.624808 2.777953 4.863721 0.000000 1.026131 2.111700 2.710398 4.140783 3.394974 4.925982 4.620042 6.394972 7.409256 7.052653 8.759738 8.463440 9.258455 10.768699 2.550634 3.034691 2.497217 4.845214 4.360926 3.772093 3.537771 5.561845 1.696790 0.000000 6.482204 5.244872 5.122715 4.232947 4.146049 2.778393 2.746444 2.184291 1.095716 3.427261 2.163043 3.901680 3.447621 4.723391 5.521807 5.091387 6.157157 4.474581 4.851190 4.594027 4.380897 2.149056 6.830713 7.279328 0.000000 6.369565 4.976531 4.139279 2.615045 5.155206 2.752939 4.067391 2.184641 3.428753 1.095227 3.899987 2.162811 3.444555 4.722165 4.761991 4.705728 4.509488 2.416084 2.318059 5.875140 5.851237 4.614608 7.079337 6.619131 4.346695 0.000000 8.835011 7.508272 7.193034 5.997647 6.549171 4.721633 5.074000 3.457236 2.168647 3.902200 1.097390 3.422515 2.178130 2.765002 7.632944 7.218949 8.115500 5.966731 6.402566 6.956826 6.847827 4.499046 9.227570 9.560469 2.477063 4.997216 0.000000 8.752899 7.325099 6.527303 4.989202 7.230834 4.707177 5.895295 3.458417 3.903959 2.171006 3.423538 1.097272 2.176166 2.766078 7.109238 6.945691 6.947633 4.623020 4.784700 7.865219 7.866523 6.077111 9.414745 9.068507 4.998804 2.475882 4.336079 0.000000 10.660421 9.201931 8.747423 7.270503 8.612209 6.368706 7.112894 4.905493 4.350912 4.364122 3.085430 3.101813 2.178392 1.107895 9.008658 9.057896 9.429769 7.127626 7.231345 8.999694 9.185570 6.772512 11.124821 11.205050 5.175681 5.184280 3.193435 3.219643 0.000000 10.692536 9.263943 8.526368 7.029509 8.849435 6.397815 7.375292 4.931179 4.618501 4.117561 3.436529 2.724941 2.181607 1.104453 9.169416 8.749820 9.099065 6.622737 7.045837 9.429964 9.340865 7.242274 11.297956 11.140416 5.555979 4.800842 3.761999 2.518107 1.781021 0.000000 10.718950 9.323775 8.739974 7.343526 8.628184 6.400701 7.119616 4.929360 4.120098 4.612406 2.732829 3.427628 2.181391 1.104619 9.343994 8.833007 9.484404 7.044021 7.556224 9.134351 9.001526 6.753135 11.234616 11.306809 4.804445 5.549612 2.529360 3.752710 1.780571 1.787237 0.000000 2.4618083 0.2818896 0.2587009 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= 170 170 170 170 170 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 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= 7021 NPrTT= 35325 LenC2= 6393 LenP2D= 21422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.93D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -559.237599894640 -559.340066385977 -0.102466491337 -559.534496232833 -0.194429846855 -559.535732559746 -0.001236326914 -559.538873146407 -0.003140586661 -559.539367849769 -0.000494703361 -559.539381017142 -0.000013167374 -559.539382668130 -0.000001650988 -559.539387073457 -0.000004405327 -559.539387162277 -0.000000088821 -559.539387144124 0.000000018154 -559.539387189855 -0.000000045732 -559.539387191349 -0.000000001493 -559.539387191402 -0.000000000053 -559.539387191421 -0.000000000019 -559.539387191 15 5.573597985103e+02 -2.976839438821e+03 1.021333221090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37097230e-02 2.59421897e-01 -5.75225298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 1 1 -0.010868108 -0.004282592 0.005431892 0.004293131 -0.000579193 0.006108352 0.003565310 -0.002818304 -0.001271269 -0.004639292 0.001125370 0.000633951 0.001224239 0.003271884 -0.000868946 0.010174004 0.006958230 0.003566737 -0.013028714 -0.006682418 -0.003732587 -0.029081963 -0.000723688 -0.000429407 0.010469329 -0.012324935 0.003630394 0.006203575 0.011679063 -0.002828382 -0.005470485 -0.007614070 0.001227507 -0.003874342 0.006825560 -0.002662549 0.016043402 0.001706027 0.001537541 0.008320645 0.001381763 0.003579262 0.011804167 0.004619295 -0.011655210 -0.002875318 -0.004614279 0.003637458 -0.004739086 0.006154703 -0.000345961 0.006287648 0.003541163 0.002062812 0.002496147 0.006550004 -0.005414912 -0.003224571 -0.006058216 -0.005505016 -0.007792337 -0.001972660 0.006018176 0.006872523 -0.004826873 -0.001642351 -0.006644310 -0.011190430 -0.003079128 -0.005947083 0.010355710 0.004935637 -0.007099071 -0.002318686 0.001564333 -0.006311523 0.003118030 -0.000439942 0.004983677 -0.004249937 0.002061754 0.004920033 0.004571767 -0.001124710 0.006493097 -0.001897501 -0.005893277 0.003671194 0.005299931 -0.001212643 0.003774084 -0.005004719 0.002110483 0.029081963 0.006544150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -559.550633687900 -559.550650566472 -0.000016878571 -559.550650507900 0.000000058571 -559.550650641212 -0.000000133312 -559.550650650104 -0.000000008892 -559.550650651981 -0.000000001877 -559.550650652069 -0.000000000088 -559.550650652087 -0.000000000018 -559.550650652082 0.000000000004 -559.550650652 9 5.565053853266e+02 -2.953839217462e+03 1.010353990008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.967243 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0.453874 0.464600 0.482741 0.494640 0.497570 0.504561 0.506715 0.531922 0.536384 0.547981 0.551651 0.604759 0.622365 0.630925 0.642352 0.653129 0.677770 0.690578 0.727893 0.752533 0.770819 0.790149 0.815703 0.850207 0.888647 0.899578 0.936077 0.943740 0.966535 0.975039 0.979284 1.003280 1.003589 1.018767 1.045758 1.047368 1.050539 1.084412 1.087428 1.116277 1.121280 1.129918 1.172670 1.180727 1.214154 1.268295 1.289548 1.303289 1.324574 1.360314 1.388168 1.452041 1.470938 1.533917 22.325654 22.499275 22.558281 22.583388 22.598428 22.625646 22.641942 22.660438 22.694398 22.707635 22.726364 22.768572 22.804772 31.504896 22.049244 15.960768 15.956513 15.954497 15.955089 15.954307 15.954650 15.954659 15.954512 15.956829 15.955386 15.956451 15.956178 15.957008 1.681377 1.485699 1.501968 1.521747 1.483056 1.541796 1.531483 1.589197 1.350628 1.495230 1.476565 1.383775 1.137429 1.032187 1.263008 1.245520 1.274408 1.281075 1.242164 0.997009 0.928196 1.182170 1.342960 1.246690 1.067198 1.206212 1.273437 1.101675 1.417998 1.280520 1.284145 1.428723 1.378525 1.142401 1.132383 1.237924 1.610124 1.384807 1.355878 1.469937 1.204271 1.107466 1.092153 1.266323 1.325900 1.122515 1.202019 1.200584 1.218171 1.228019 1.208648 1.246011 1.245460 1.106484 1.257223 1.273159 0.966667 1.169802 0.898950 1.335963 1.416192 1.405520 1.413396 1.263616 1.288067 1.347097 1.401352 1.504656 1.204139 1.475090 1.333078 1.512966 1.501169 1.311178 1.555947 1.329273 1.510121 1.614692 1.406730 1.867840 1.655829 1.448121 2.058365 1.560800 1.652844 1.935727 1.990947 1.884924 1.682733 1.839041 1.828245 2.333646 1.615820 2.072133 2.049808 2.197633 2.216820 2.099848 2.172722 1.890341 2.652032 1.729863 1.962911 2.572676 2.259927 2.372380 3.463027 2.233016 2.330772 1.948850 1.931455 2.088648 2.111864 2.404680 2.295177 2.229349 3.059489 3.070144 2.953382 3.090385 3.166917 3.008345 3.004054 3.025992 2.991520 2.855919 2.939603 2.904996 2.804289 2.646077 2.665374 2.640691 2.729380 2.623342 2.710182 2.688836 2.950790 2.698041 2.631092 2.709408 2.771672 2.863800 2.922896 2.909343 3.020627 3.126860 57.410974 57.413930 57.414288 57.409389 57.406214 57.412935 57.395564 57.385581 57.381461 57.387376 57.396859 57.396689 57.379975 80.072150 5.565053853266D+02 PT1184.200S 2017-08-22T00:32:48.000+02:00 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 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 H H -0.551131 -0.104941 -0.464460 -0.545569 -0.473027 0.331434 -0.405292 0.335842 -0.394804 -0.391935 -0.427134 -0.430494 0.464867 -0.816494 0.208492 0.235107 0.194469 0.232171 0.209110 0.200197 0.238637 0.224395 0.251106 0.249904 0.239670 0.238000 0.235439 0.234716 0.235463 0.223216 0.223047 0.00000 -9.89586 -9.89566 -9.89551 -9.89532 -9.89287 -9.89095 -9.89001 -9.88813 -9.88568 -0.80127 -0.77423 -0.74050 -0.69624 -0.67010 -0.66167 -0.65041 -0.60365 -0.56248 -0.53757 -0.52750 -0.50953 -0.46302 -0.44876 -0.42980 -0.41636 -0.40468 -0.40388 -0.38119 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1.36031 1.38817 1.45204 1.47094 1.53392 22.32565 22.49928 22.55828 22.58339 22.59843 22.62565 22.64194 22.66044 22.69440 22.70763 22.72636 22.76857 22.80477 31.50490 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96724 -9.92201 -9.90798 -9.90601 -9.90190 -9.89586 -9.89566 -9.89551 -9.89532 -9.89287 -9.89095 -9.89001 -9.88813 -9.88568 -0.80127 -0.77423 -0.74050 -0.69624 -0.67010 -0.66167 -0.65041 -0.60365 -0.56248 -0.53757 -0.52750 -0.50953 -0.46302 -0.44876 -0.42980 -0.41636 -0.40468 -0.40388 -0.38119 -0.37691 -0.36717 -0.36440 -0.35552 -0.34562 -0.33739 -0.33194 -0.32567 -0.30664 -0.30542 -0.28950 -0.28775 -0.27810 -0.26219 -0.23317 -0.21752 -0.18129 -0.17164 -0.04827 -0.02958 0.01938 0.06821 0.08746 0.09655 0.10816 0.10975 0.11864 0.12575 0.13117 0.13437 0.14060 0.15126 0.15680 0.15849 0.16326 0.16776 0.17337 0.17789 0.18978 0.19407 0.20121 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.15933 0.83111 0.83057 0.80609 0.90525 0.96908 1.19725 0.18882 0.18785 0.53300 1.17439 0.81420 0.73059 0.54608 0.78321 0.88482 0.90537 -0.02014 0.07440 0.16466 1.17429 0.81416 0.72255 0.63442 0.86031 0.89969 0.89963 0.10867 0.16400 0.17127 1.17425 0.81416 0.71991 0.66809 0.87578 0.88539 0.91518 0.12287 0.16513 0.20133 1.17427 0.81416 0.72376 0.64938 0.87306 0.88208 0.92130 0.10705 0.11744 0.20246 1.17440 0.81389 0.75172 0.40668 0.89586 0.90575 0.77459 -0.12518 -0.12972 0.21102 1.17440 0.81404 0.74275 0.58743 0.89507 0.92805 0.76864 0.07868 0.13661 0.25577 1.17438 0.81385 0.75282 0.47700 0.90835 0.90979 0.77718 -0.09310 -0.22195 0.18420 1.17438 0.81399 0.75091 0.55105 0.92368 0.91663 0.77236 0.08204 0.15484 0.23741 1.17437 0.81399 0.74960 0.56364 0.92451 0.92170 0.76889 0.05798 0.15745 0.25321 1.17439 0.81403 0.74992 0.55541 0.92215 0.91436 0.77495 0.10584 0.14109 0.25007 1.17439 0.81402 0.74952 0.55690 0.92152 0.91827 0.77247 0.11128 0.14333 0.25001 1.17443 0.81406 0.75777 0.39037 0.89763 0.90844 0.76375 -0.12023 -0.21206 0.18377 1.17420 0.81432 0.72355 0.72856 0.87303 0.93274 0.92383 0.15213 0.25326 0.23533 0.51632 0.28443 0.51105 0.26153 0.51463 0.29538 0.51231 0.25929 0.51173 0.28013 0.51297 0.28750 0.50516 0.26211 0.51791 0.27349 0.50347 0.23394 0.50335 0.23689 0.51766 0.25696 0.51930 0.24422 0.51669 0.25784 0.51686 0.25794 0.50700 0.25878 0.51035 0.26597 0.51009 0.26635 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 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 H H -0.608344 -0.057575 -0.449005 -0.542090 -0.464965 0.320986 -0.381423 0.317474 -0.377306 -0.385351 -0.402222 -0.411695 0.442089 -0.810962 0.199254 0.227421 0.189990 0.228400 0.208139 0.199534 0.232720 0.208593 0.262590 0.259767 0.225370 0.236483 0.225473 0.225196 0.234221 0.223677 0.223558 0.00000 -1.21930276e-01 1.83531026e-01 -4.71197886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3099 0.4665 -1.1977 1.3221 -72.6387 -77.2946 -89.0129 -2.1007 6.7092 -0.6613 7.0101 2.3542 -9.3642 -2.1007 6.7092 -0.6613 12.9225 -4.4798 0.6167 1.1444 8.5342 -39.9072 0.4599 -1.3216 -0.7170 -8.3746 -4431.2237 -597.9845 -173.9610 -57.1492 195.1316 6.5705 -9.9305 -18.6985 1.4141 -839.9286 -881.1383 -135.4319 9.6153 4.0713 2.7552 0 -559.5506507 3.667E-9 2.494E-5 5.2118045,1.7502577,-6.9620622,-1.5617874,4.988097,-0.4916638 C01 [X(C13H17N1)] -0.1219303 0.183531 -0.4711979 @ -0.000046585 -0.000023096 0.000088015 0.000113603 0.000027832 -0.000028148 -0.000043843 -0.000016475 -0.000001117 0.000006261 -0.000025462 -0.000046071 -0.000063905 0.000016180 0.000009566 -0.000081739 -0.000008823 0.000007940 0.000052069 0.000006901 0.000012661 0.000010997 0.000018092 -0.000013242 0.000035125 -0.000000245 0.000005036 0.000005762 -0.000010697 0.000002089 -0.000026475 -0.000008193 -0.000021795 -0.000005249 -0.000009808 0.000035578 -0.000007401 0.000015444 -0.000002242 0.000038777 0.000006000 -0.000001085 -0.000010571 -0.000002979 -0.000027420 0.000008860 0.000001094 0.000005174 0.000003249 0.000012540 -0.000012998 0.000004717 0.000013604 0.000016309 0.000004696 0.000018149 0.000010660 0.000009434 -0.000010057 -0.000007395 0.000002689 -0.000005567 0.000006023 -0.000017184 -0.000008936 0.000006532 0.000012293 0.000001197 -0.000029408 0.000012441 0.000025219 -0.000018601 -0.000000458 -0.000005144 -0.000001140 -0.000002898 0.000004742 -0.000002712 -0.000001221 -0.000009119 0.000008346 0.000002271 0.000002096 -0.000006513 0.000002304 -0.000027779 0.000008075 -0.000011460 0.000006045 -0.000020519 -0.000006559 -0.000002755 0.000018403 170.14579999999995 AuxInfo=1/0/N:14,11,12,9,10,7,4,5,3,13,8,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s7;s1;s1;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000116168 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,11,12,9,10,7,4,5,3,13,8,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s7;s1;s1;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25387.inp" -scrdir="/scratch/" chk=000116168-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 000116168 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000109 0.000026 0.162702 0.031072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.891306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.4291740632 174 404 174 51 51 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 0 170.14579999999995 AuxInfo=1/0/N:14,11,12,9,10,7,4,5,3,13,8,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s7;s1;s1;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478262 0.000000 2.476169 1.542055 0.000000 3.845700 2.544613 1.544331 0.000000 2.469120 1.544215 2.511937 3.003545 0.000000 4.337438 2.926669 2.561223 1.530069 2.555670 0.000000 3.815399 2.546056 2.853886 2.514735 1.515574 1.368401 0.000000 5.829709 4.408590 3.920415 2.586531 3.930305 1.492659 2.503760 0.000000 6.716601 5.363778 5.044794 3.884007 4.520923 2.554330 3.018114 1.424876 0.000000 6.654461 5.218696 4.506176 2.976676 5.068281 2.536939 3.761097 1.423510 2.427524 0.000000 8.099445 6.722153 6.318468 5.033321 5.921060 3.847871 4.411799 2.471408 1.408367 2.805007 0.000000 8.050847 6.609907 5.900712 4.375171 6.350958 3.839117 4.951741 2.473237 2.806773 1.411118 2.424548 0.000000 8.720008 7.289381 6.713318 5.265138 6.741696 4.383924 5.245497 2.891353 2.466428 2.465278 1.420106 1.417060 0.000000 10.237851 8.803760 8.210865 6.745497 8.237893 5.902299 6.732929 4.409813 3.860328 3.861227 2.560984 2.560123 1.518688 0.000000 2.175445 1.119842 2.160611 2.706114 2.165203 3.102135 2.861080 4.461683 5.508806 5.101547 6.794672 6.472043 7.238507 8.722045 0.000000 2.712181 2.158770 1.106946 2.193695 2.710980 2.927190 3.089407 4.209945 5.148327 4.928777 6.430218 6.258774 6.940184 8.423919 3.069554 0.000000 2.701180 2.188386 1.108926 2.184127 3.483718 3.505023 3.920331 4.754271 5.982256 5.089593 7.186951 6.466614 7.427208 8.890033 2.549851 1.782792 0.000000 4.647162 3.494673 2.180760 1.107338 3.925468 2.168575 3.325203 2.743689 4.003814 2.833561 4.984918 4.108554 5.061144 6.473817 3.760495 2.465482 2.569913 0.000000 4.211280 2.906459 2.181674 1.111119 3.588491 2.167504 3.137371 2.959828 4.355588 2.971262 5.376113 4.335506 5.399504 6.823158 2.627635 3.094968 2.439052 1.771398 0.000000 2.819590 2.191680 3.477143 3.929195 1.110146 3.355466 2.158081 4.600451 5.052257 5.750408 6.408888 6.974350 7.285706 8.742715 2.450864 3.770627 4.341725 4.923502 4.323869 0.000000 2.568652 2.159339 2.861848 3.585130 1.111250 3.180284 2.169239 4.490619 4.915436 5.703445 6.316307 6.949028 7.241693 8.723397 3.066250 2.617508 3.819644 4.315073 4.366662 1.774950 0.000000 4.683584 3.522204 3.946295 3.516113 2.227107 2.133585 1.098439 2.716403 2.702229 4.080006 4.024800 5.055111 5.062716 6.468827 3.765758 4.092550 5.018097 4.234134 4.075829 2.467268 2.696506 0.000000 1.026306 2.114095 3.399895 4.643649 2.686270 4.914128 4.160164 6.388344 7.163529 7.297729 8.556585 8.671856 9.260928 10.771040 2.566453 3.637717 3.686302 5.527922 4.949546 2.624809 2.777954 4.863721 0.000000 1.026132 2.111700 2.710398 4.140783 3.394974 4.925982 4.620042 6.394973 7.409256 7.052653 8.759738 8.463440 9.258455 10.768699 2.550634 3.034692 2.497217 4.845214 4.360926 3.772093 3.537771 5.561845 1.696790 0.000000 6.482204 5.244873 5.122716 4.232947 4.146050 2.778393 2.746444 2.184291 1.095716 3.427261 2.163043 3.901679 3.447621 4.723392 5.521808 5.091387 6.157157 4.474581 4.851191 4.594027 4.380897 2.149057 6.830713 7.279328 0.000000 6.369565 4.976531 4.139279 2.615045 5.155207 2.752939 4.067392 2.184641 3.428752 1.095227 3.899987 2.162811 3.444555 4.722164 4.761991 4.705727 4.509488 2.416084 2.318060 5.875141 5.851237 4.614608 7.079337 6.619131 4.346695 0.000000 8.835011 7.508273 7.193034 5.997647 6.549172 4.721634 5.074000 3.457235 2.168647 3.902199 1.097390 3.422515 2.178130 2.765002 7.632945 7.218948 8.115500 5.966732 6.402566 6.956826 6.847828 4.499047 9.227571 9.560469 2.477063 4.997216 0.000000 8.752899 7.325099 6.527304 4.989202 7.230835 4.707178 5.895295 3.458417 3.903959 2.171007 3.423539 1.097273 2.176166 2.766078 7.109239 6.945691 6.947633 4.623020 4.784701 7.865220 7.866524 6.077111 9.414745 9.068507 4.998804 2.475882 4.336080 0.000000 10.660421 9.201930 8.747423 7.270502 8.612209 6.368706 7.112894 4.905492 4.350912 4.364121 3.085429 3.101812 2.178392 1.107895 9.008658 9.057895 9.429769 7.127626 7.231345 8.999693 9.185570 6.772512 11.124821 11.205050 5.175681 5.184279 3.193435 3.219642 0.000000 10.692536 9.263943 8.526369 7.029509 8.849435 6.397815 7.375292 4.931179 4.618502 4.117561 3.436529 2.724941 2.181607 1.104453 9.169417 8.749819 9.099065 6.622737 7.045837 9.429964 9.340865 7.242274 11.297956 11.140416 5.555979 4.800841 3.761999 2.518107 1.781022 0.000000 10.718950 9.323775 8.739974 7.343526 8.628183 6.400701 7.119616 4.929359 4.120098 4.612406 2.732829 3.427627 2.181391 1.104619 9.343994 8.833006 9.484403 7.044020 7.556224 9.134350 9.001526 6.753135 11.234616 11.306809 4.804445 5.549611 2.529360 3.752710 1.780571 1.787238 0.000000 C13H17N 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 0 170.14579999999995 AuxInfo=1/0/N:14,11,12,9,10,7,4,5,3,13,8,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5s6;s6;s8;s8;s9;s10;s11s12;s13;s2;s3;s3;s4;s4;s5;s5;s7;s1;s1;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4618080 0.2818896 0.2587009 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= 7021 NPrTT= 35325 LenC2= 6393 LenP2D= 21422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.93D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -559.272947094174 -559.365353631881 -0.092406537707 -559.545069291975 -0.179715660094 -559.545071518858 -0.000002226883 -559.549937584739 -0.004866065881 -559.550704802332 -0.000767217593 -559.550716622859 -0.000011820527 -559.550718673333 -0.000002050474 -559.550647772202 0.000070901131 -559.550647731864 0.000000040338 -559.550647902289 -0.000000170425 -559.550647940540 -0.000000038251 -559.550647942897 -0.000000002357 -559.550647943055 -0.000000000158 -559.550647943094 -0.000000000040 -559.550647943085 0.000000000010 -559.550647943 16 5.565053966901e+02 -2.953839199494e+03 1.010353980798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596623. 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= 15225 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= 6.53D-15 1.04D-09 XBig12= 4.27D+02 1.54D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.53D-15 1.04D-09 XBig12= 1.03D+02 2.42D+00. 93 vectors produced by pass 2 Test12= 6.53D-15 1.04D-09 XBig12= 3.51D-01 5.40D-02. 93 vectors produced by pass 3 Test12= 6.53D-15 1.04D-09 XBig12= 8.86D-05 1.14D-03. 47 vectors produced by pass 4 Test12= 6.53D-15 1.04D-09 XBig12= 6.61D-09 5.85D-06. 4 vectors produced by pass 5 Test12= 6.53D-15 1.04D-09 XBig12= 3.80D-13 4.97D-08. 2 vectors produced by pass 6 Test12= 6.53D-15 1.04D-09 XBig12= 3.56D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.784 10.949 140.094 0.132 3.846 84.720 365.343 40.634 288.904 -0.250 15.613 141.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.500S 2017-08-22T00:39:12.000+02:00 -13.96724 -9.92201 -9.90798 -9.90602 -9.90190 -9.89586 -9.89567 -9.89551 -9.89532 -9.89287 -9.89094 -9.89001 -9.88813 -9.88568 -0.80127 -0.77423 -0.74050 -0.69624 -0.67010 -0.66167 -0.65041 -0.60365 -0.56248 -0.53757 -0.52750 -0.50953 -0.46302 -0.44876 -0.42980 -0.41636 -0.40468 -0.40388 -0.38119 -0.37692 -0.36717 -0.36440 -0.35552 -0.34562 -0.33739 -0.33194 -0.32567 -0.30664 -0.30542 -0.28950 -0.28775 -0.27810 -0.26219 -0.23317 -0.21752 -0.18129 -0.17164 -0.04827 -0.02958 0.01938 0.06821 0.08746 0.09655 0.10816 0.10975 0.11864 0.12575 0.13117 0.13437 0.14060 0.15126 0.15680 0.15848 0.16326 0.16776 0.17337 0.17789 0.18978 0.19407 0.20121 0.20657 0.20968 0.21738 0.22214 0.22848 0.24855 0.25248 0.26057 0.26458 0.27600 0.28514 0.29389 0.30287 0.31597 0.32256 0.33029 0.33945 0.34355 0.35195 0.36117 0.36318 0.36671 0.38146 0.39131 0.39735 0.40188 0.40885 0.41330 0.42103 0.42666 0.43327 0.44005 0.45387 0.46460 0.48274 0.49464 0.49757 0.50456 0.50672 0.53192 0.53638 0.54798 0.55165 0.60476 0.62237 0.63093 0.64235 0.65313 0.67777 0.69058 0.72790 0.75253 0.77082 0.79015 0.81570 0.85021 0.88865 0.89958 0.93608 0.94374 0.96654 0.97504 0.97928 1.00328 1.00359 1.01877 1.04576 1.04737 1.05054 1.08441 1.08743 1.11628 1.12128 1.12992 1.17267 1.18073 1.21416 1.26829 1.28955 1.30329 1.32457 1.36031 1.38817 1.45204 1.47094 1.53392 22.32565 22.49928 22.55828 22.58339 22.59843 22.62565 22.64194 22.66044 22.69440 22.70763 22.72636 22.76857 22.80477 31.50490 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 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 H H -0.608343 -0.057568 -0.449008 -0.542097 -0.464979 0.321010 -0.381421 0.317465 -0.377301 -0.385347 -0.402224 -0.411690 0.442083 -0.810954 0.199255 0.227422 0.189989 0.228400 0.208138 0.199534 0.232721 0.208593 0.262590 0.259766 0.225369 0.236480 0.225472 0.225194 0.234218 0.223675 0.223557 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 N C C C C C C C C C C C C C -0.085987 0.141686 -0.031598 -0.105559 -0.032724 0.321010 -0.172828 0.317465 -0.151932 -0.148867 -0.176751 -0.186495 0.442083 -0.129503 0.00000 1.26026344e-01 -1.80702323e-01 -4.71218318e-01 2.29783505e+02 1.09489866e+01 1.40094435e+02 1.32313085e-01 3.84556102e+00 8.47204509e+01 -9.7411 -6.2413 -0.0008 -0.0005 -0.0002 3.5725 19.1575 44.1017 54.0212 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 18.6394 43.9829 54.0176 95.8152 134.1318 205.6538 208.3763 236.1128 255.0384 296.4814 316.8559 343.3936 405.3611 419.3747 426.5444 457.1608 482.4630 525.3283 547.8013 609.4951 635.1439 638.7475 719.8623 737.0824 794.1921 807.6385 811.2820 839.9855 851.4288 917.3086 928.9120 947.2845 954.9540 960.5286 970.0155 985.8138 1011.5089 1046.4493 1058.0755 1064.7232 1081.2499 1112.9504 1128.5514 1131.9545 1190.0719 1200.6864 1225.0401 1228.6373 1240.5183 1262.8613 1299.6715 1305.3244 1312.9222 1321.7596 1350.2503 1366.5340 1379.5381 1382.7215 1396.0511 1412.0165 1454.6325 1462.0565 1469.5762 1471.2975 1472.3331 1510.8418 1570.8727 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