Gaussian 09 GINC-KIMIK2031 CBGUSER 000244191 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,13,12,6,7,3,8,9,4,5,2,1/E:(1,2)(5,6)/CRV:3.3,8.3,9.3,10.3,11.3,13.2/rA:32N2CCC3C3CCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s8;s9;s9;s3;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-535.inp" -scrdir="/scratch/" chk=000244191.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 000244191 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 2 5 3 6 7 4 14 15 5 8 9 16 17 18 19 20 21 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 1.5022 1.302 1.5722 1.5327 1.5323 1.5137 1.1019 1.1024 1.4942 1.3443 1.4863 1.0958 1.0933 1.0983 1.0984 1.0932 1.0961 1.4991 1.4941 1.4945 1.3344 1.0997 1.0974 1.0987 1.1013 1.0966 1.0997 1.0981 1.0965 1.1037 1.0785 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 2 4 4 14 3 3 5 1 1 4 2 2 2 16 16 17 2 2 2 19 19 20 4 4 10 5 5 12 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 9 9 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 3 6 7 6 7 7 4 14 15 14 15 15 5 8 8 4 9 9 16 17 18 17 18 18 19 20 21 20 21 21 10 11 11 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 110.6236 104.9812 108.6758 108.6111 111.6076 111.658 111.0455 104.993 111.5154 111.376 111.2873 111.247 106.5225 104.9947 124.9789 130.0244 114.3808 121.2682 124.3511 111.615 111.5318 110.633 108.2497 106.7314 107.8791 110.6451 111.5818 111.5964 107.9402 106.5861 108.2853 121.0009 123.5567 115.4407 114.3331 121.3434 124.2973 110.5629 112.457 112.2875 107.2846 107.2106 106.7405 110.9029 112.8829 111.9302 107.2368 106.6875 106.8592 112.0218 112.7094 109.7514 107.9476 106.7663 107.3652 123.5091 123.2658 113.2161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 2 2 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 14 14 15 15 3 3 8 8 3 3 5 5 1 1 4 4 4 4 4 11 11 11 4 4 4 10 10 10 5 5 5 13 13 13 5 5 12 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 2 2 2 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 3 6 7 4 9 4 14 15 4 14 15 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 8 5 8 5 8 1 9 1 9 10 11 10 11 12 13 12 13 22 23 24 22 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 31 32 0.6148 -118.9128 120.1691 0.4623 -179.5302 -1.387 -122.0222 119.1239 116.1631 -4.472 -123.326 -118.8859 120.479 1.625 60.7807 -177.991 -57.9099 -54.5204 66.708 -173.2109 -179.8118 -58.5835 61.4977 58.3071 178.5068 -60.1971 173.5978 -66.2026 55.0935 -61.1391 59.0606 -179.6433 1.6041 -177.9281 122.3898 -57.1425 -118.992 61.4758 -1.3726 178.6196 178.1269 -1.8809 -0.7819 178.7262 179.8082 -0.6837 -79.1296 99.0833 100.8786 -80.9085 81.9348 -158.1688 -37.7543 -97.6112 22.2851 142.6997 70.7362 -168.9 -48.2843 -109.7306 10.6331 131.2488 -49.3262 -171.305 69.0886 132.5213 10.5425 -109.0638 -178.7409 0.0932 -0.712 178.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6482 LenP2D= 21973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.73D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00185 0.00222 0.00333 0.00341 0.00609 0.00848 0.01343 0.01482 0.01856 0.01891 0.02389 0.02996 0.03101 0.03812 0.04177 0.04467 0.05483 0.05561 0.05568 0.05607 0.05653 0.05892 0.06912 0.06997 0.07184 0.07394 0.07402 0.07495 0.07858 0.08648 0.09171 0.13588 0.14036 0.15716 0.15944 0.15986 0.16000 0.16001 0.16002 0.16003 0.16013 0.16016 0.16045 0.16056 0.16076 0.16081 0.16179 0.16351 0.16546 0.18158 0.22149 0.24304 0.24561 0.24847 0.25393 0.25607 0.26250 0.28575 0.28988 0.29477 0.30471 0.32010 0.32821 0.33129 0.33325 0.33392 0.33452 0.33540 0.33599 0.33629 0.33716 0.33826 0.33858 0.33876 0.33909 0.33977 0.34047 0.34100 0.34161 0.34224 0.34413 0.34467 0.34763 0.36122 0.36181 0.55208 0.58591 0.61077 0.64635 RFO step: Lambda=-8.56637149D-08. 1 2 0.00086808 0.00000086 0.00000085 0.00000019 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 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 2.85661 2.50986 2.96539 2.92988 2.91065 2.89707 2.08353 2.09612 2.84019 2.59483 2.82357 2.08879 2.08951 2.08682 2.08676 2.09037 2.08775 2.87807 2.87102 2.86688 2.57668 2.09674 2.09260 2.08143 2.09543 2.09451 2.07564 2.09137 2.08506 2.08624 2.07120 2.06928 1.90705 1.82895 1.87822 1.89598 1.94508 1.97556 1.93394 1.79680 1.95342 1.91358 1.97728 1.93767 1.88443 1.81147 2.18118 2.28056 1.98116 2.05969 2.23843 1.93283 1.93097 1.92014 1.89622 1.88792 1.89472 1.92743 1.93003 1.93198 1.89542 1.88431 1.89346 2.11122 2.19627 1.97421 2.03073 2.11270 2.13549 1.93484 1.92174 1.97425 1.85732 1.88632 1.88488 1.94407 1.90434 1.97771 1.85539 1.88156 1.89625 1.93408 1.94460 1.91622 1.89818 1.85488 1.91364 2.11412 2.12593 2.04289 0.24468 -1.82742 2.36098 0.01444 -3.04022 -0.39164 -2.52088 1.67168 1.63472 -0.49452 -2.58515 -2.45468 1.69927 -0.39135 1.13887 -3.04073 -0.94729 -0.85711 1.24648 -2.94327 -3.07375 -0.97016 1.12327 1.08482 -3.09994 -1.00100 3.10847 -1.07628 1.02266 -0.97497 1.12346 -3.06078 0.39185 -2.61204 2.50489 -0.49900 -1.65449 1.62480 -0.27241 2.77142 2.72035 -0.51900 -0.14860 2.93051 -3.11353 -0.03442 -0.53070 2.51406 2.71244 -0.52598 1.80683 -2.42581 -0.31518 -1.27970 0.77085 2.88148 1.95138 -2.28884 -0.17376 -1.24846 0.79450 2.90959 -1.13075 3.03636 0.91295 2.10905 -0.00702 -2.13044 -3.05816 0.05910 -0.01930 3.09796 -0.00005 0.00004 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00003 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00007 0.00003 0.00004 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00020 0.00004 0.00009 0.00000 0.00026 -0.00002 0.00001 -0.00004 -0.00017 -0.00003 -0.00015 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00006 -0.00001 0.00008 0.00003 0.00001 -0.00005 -0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00007 0.00000 -0.00006 -0.00008 -0.00002 0.00011 0.00015 -0.00013 0.00006 -0.00007 -0.00010 -0.00015 -0.00004 0.00015 -0.00022 0.00022 0.00004 0.00011 -0.00012 -0.00003 -0.00003 0.00009 -0.00005 0.00000 -0.00009 -0.00001 -0.00003 0.00007 0.00006 -0.00010 -0.00008 -0.00011 0.00011 0.00015 0.00004 -0.00025 -0.00009 0.00031 0.00003 0.00015 -0.00021 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0.00003 -0.00003 0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00000 0.00005 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00010 -0.00012 0.00013 -0.00005 0.00009 -0.00011 0.00002 -0.00006 -0.00004 0.00009 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00010 0.00006 0.00003 0.00002 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00000 -0.00008 0.00006 -0.00002 -0.00003 0.00002 -0.00002 0.00014 -0.00008 0.00001 0.00001 -0.00002 -0.00017 -0.00017 -0.00017 0.00002 0.00009 0.00026 0.00042 0.00045 0.00029 0.00046 0.00048 0.00026 0.00043 0.00046 -0.00005 -0.00005 -0.00002 -0.00010 -0.00010 -0.00006 -0.00007 -0.00007 -0.00003 -0.00011 -0.00011 -0.00009 -0.00009 -0.00008 -0.00006 -0.00013 -0.00012 -0.00010 -0.00023 -0.00026 -0.00034 -0.00037 -0.00040 -0.00043 0.00014 0.00005 0.00016 0.00007 0.00016 0.00007 0.00012 0.00002 0.00003 0.00019 0.00013 0.00029 -0.00036 -0.00032 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0.00091 0.00081 0.00068 0.00122 0.00112 0.00051 0.00105 0.00094 -0.00018 -0.00027 -0.00022 -0.00047 -0.00056 -0.00051 -0.00032 -0.00041 -0.00036 -0.00018 -0.00016 -0.00020 -0.00015 -0.00013 -0.00017 -0.00024 -0.00022 -0.00026 -0.00024 0.00000 -0.00061 -0.00036 -0.00061 -0.00036 0.00000 0.00004 -0.00029 -0.00025 -0.00011 -0.00069 0.00019 -0.00038 0.00058 0.00035 0.00055 0.00032 -0.00272 -0.00254 -0.00250 -0.00220 -0.00203 -0.00198 -0.00035 -0.00021 -0.00030 -0.00091 -0.00076 -0.00086 -0.00081 -0.00082 -0.00088 -0.00060 -0.00061 -0.00067 0.00017 -0.00001 -0.00006 -0.00024 2.85636 2.50995 2.96549 2.92991 2.91091 2.89704 2.08355 2.09607 2.83997 2.59480 2.82345 2.08878 2.08949 2.08678 2.08671 2.09035 2.08773 2.87800 2.87099 2.86696 2.57673 2.09675 2.09256 2.08144 2.09539 2.09449 2.07564 2.09136 2.08502 2.08621 2.07114 2.06921 1.90709 1.82909 1.87839 1.89582 1.94513 1.97548 1.93384 1.79665 1.95334 1.91382 1.97694 1.93802 1.88442 1.81167 2.18095 2.28055 1.98107 2.05974 2.23848 1.93283 1.93090 1.92015 1.89618 1.88796 1.89479 1.92731 1.92994 1.93187 1.89555 1.88445 1.89352 2.11088 2.19625 1.97455 2.03078 2.11285 2.13528 1.93489 1.92182 1.97394 1.85739 1.88629 1.88504 1.94421 1.90418 1.97752 1.85553 1.88155 1.89637 1.93404 1.94451 1.91613 1.89826 1.85489 1.91378 2.11385 2.12582 2.04327 0.24434 -1.82797 2.36054 0.01466 -3.04005 -0.39127 -2.51997 1.67248 1.63540 -0.49330 -2.58403 -2.45417 1.70032 -0.39041 1.13869 -3.04100 -0.94751 -0.85758 1.24592 -2.94379 -3.07407 -0.97057 1.12291 1.08463 -3.10010 -1.00120 3.10832 -1.07641 1.02248 -0.97521 1.12325 -3.06105 0.39161 -2.61204 2.50428 -0.49937 -1.65510 1.62444 -0.27242 2.77146 2.72005 -0.51925 -0.14872 2.92982 -3.11334 -0.03480 -0.53012 2.51441 2.71298 -0.52567 1.80411 -2.42836 -0.31767 -1.28190 0.76882 2.87950 1.95102 -2.28905 -0.17406 -1.24937 0.79374 2.90873 -1.13156 3.03554 0.91207 2.10845 -0.00763 -2.13111 -3.05799 0.05908 -0.01936 3.09772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000016 0.006000 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.552841e-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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 2 5 3 6 7 4 14 15 5 8 9 16 17 18 19 20 21 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 1.5117 1.3282 1.5692 1.5504 1.5402 1.5331 1.1026 1.1092 1.503 1.3731 1.4942 1.1053 1.1057 1.1043 1.1043 1.1062 1.1048 1.523 1.5193 1.5171 1.3635 1.1095 1.1074 1.1014 1.1089 1.1084 1.0984 1.1067 1.1034 1.104 1.096 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 2 1 1 1 3 3 6 2 2 2 4 4 14 3 3 5 1 1 4 2 2 2 16 16 17 2 2 2 19 19 20 4 4 10 5 5 12 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 9 9 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 3 6 7 6 7 7 4 14 15 14 15 15 5 8 8 4 9 9 16 17 18 17 18 18 19 20 21 20 21 21 10 11 11 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 109.2661 104.7911 107.6139 108.6314 111.4451 113.1912 110.8068 102.9491 111.9226 109.6398 113.2899 111.0205 107.9701 103.7894 124.9727 130.6665 113.5123 118.0118 128.2525 110.7433 110.6362 110.016 108.6455 108.1699 108.5596 110.4338 110.5824 110.6942 108.5997 107.9631 108.4872 120.9642 125.8372 113.1141 116.3521 121.0488 122.3548 110.8581 110.1076 113.1161 106.4164 108.0783 107.9958 111.3869 109.1108 113.3146 106.3062 107.8056 108.6473 110.8148 111.4173 109.7911 108.7576 106.2771 109.6434 121.1303 121.8067 117.0492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 2 2 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 14 14 15 15 3 3 8 8 3 3 5 5 1 1 4 4 4 4 4 11 11 11 4 4 4 10 10 10 5 5 5 13 13 13 5 5 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 6 7 4 9 4 14 15 4 14 15 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 8 5 8 5 8 1 9 1 9 10 11 10 11 12 13 12 13 22 23 24 22 23 24 25 26 27 25 26 27 28 29 30 28 29 30 31 32 31 14.0193 -104.7034 135.2741 0.8275 -174.192 -22.4396 -144.4357 95.78 93.6623 -28.3339 -148.1181 -140.6426 97.3613 -22.423 65.2524 -174.2208 -54.276 -49.1087 71.4181 -168.6371 -176.1129 -55.5861 64.3587 62.1554 -177.6135 -57.3531 178.1023 -61.6666 58.5938 -55.8614 64.3697 -175.3699 22.4514 -149.659 143.5196 -28.5909 -94.7952 93.0944 -15.608 158.7909 155.8643 -29.7368 -8.5143 167.9059 -178.3921 -1.9719 -30.4072 144.045 155.4112 -30.1367 103.5235 -138.9887 -18.0583 -73.3216 44.1662 165.0966 111.8057 -131.141 -9.9557 -71.5316 45.5217 166.707 -64.7873 173.9708 52.3081 120.8395 -0.4024 -122.0651 -175.2196 3.386 -1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,6,7,3,8,9,4,5,2,1/E:(1,2)(5,6)/CRV:3.3,8.3,9.3,10.3,11.3,13.2/rA:32N2CCC3C3CCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s8;s9;s9;s3;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502204 0.000000 2.439145 1.572189 0.000000 2.352391 2.448323 1.513672 0.000000 1.301980 2.308586 2.386216 1.494157 0.000000 2.465805 1.532668 2.568178 3.520998 3.363644 0.000000 2.464475 1.532263 2.568613 3.546107 3.372481 2.526580 0.000000 3.646063 3.755601 2.535998 1.344279 2.573531 4.733780 4.779633 0.000000 2.431701 3.733114 3.828005 2.635882 1.486320 4.665447 4.667267 3.203674 0.000000 4.803755 4.499172 2.984550 2.475973 3.920570 5.347314 5.392736 1.499142 4.697995 0.000000 4.407585 4.917110 3.924918 2.501961 3.132726 5.885116 5.947920 1.494090 3.038445 2.530634 0.000000 3.199662 4.500257 4.688795 3.561490 2.504617 5.014748 5.646586 4.016145 1.494474 5.458667 3.663238 0.000000 3.330999 4.587171 4.615938 3.393789 2.460280 5.727532 5.208621 3.733817 1.334369 5.172849 3.303348 2.502276 0.000000 3.213395 2.226379 1.101926 2.171757 3.164849 2.573718 3.319762 2.871592 4.548717 2.956156 4.290450 5.159714 5.472437 0.000000 3.192237 2.224987 1.102419 2.171628 3.140893 3.336957 2.570662 2.896711 4.514711 3.000726 4.317874 5.564031 5.059777 1.766499 0.000000 2.736996 2.187942 2.787903 3.442017 3.339611 1.095767 3.489906 4.508911 4.510196 5.141536 5.552039 4.583586 5.715405 2.529263 3.752584 0.000000 3.432871 2.185065 2.882698 4.130203 4.261456 1.093339 2.781078 5.241790 5.642073 5.578117 6.530242 6.046749 6.661343 2.634583 3.413690 1.773824 0.000000 2.700194 2.177568 3.524242 4.328672 3.828835 1.098336 2.792737 5.603126 4.952425 6.351291 6.636644 5.191657 5.984322 3.658299 4.245886 1.760681 1.771746 0.000000 2.701997 2.177440 3.525028 4.352107 3.840331 2.789968 1.098439 5.645582 4.958564 6.392253 6.697478 5.826823 5.478092 4.232793 3.654564 3.797852 3.140898 2.606373 0.000000 3.432186 2.185207 2.879757 4.148620 4.266876 2.785381 1.093180 5.279755 5.641972 5.617425 6.583974 6.592411 6.206987 3.380897 2.642838 3.797123 2.592903 3.151386 1.772388 0.000000 2.730571 2.187614 2.792745 3.487452 3.352123 3.490155 1.096115 4.593715 4.509037 5.227344 5.666656 5.704632 4.781086 3.741034 2.516225 4.345501 3.796240 3.797837 1.759381 1.774376 0.000000 5.152494 4.739505 3.250715 2.949562 4.361241 5.286289 5.793425 2.148241 5.187766 1.099723 3.104103 5.702057 5.862841 2.841254 3.458039 4.914350 5.431813 6.331063 6.774469 5.933749 5.820063 0.000000 5.713584 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15988 0.83014 0.88869 0.81341 0.93838 1.11483 0.82735 -0.04314 0.26300 0.25392 1.17444 0.81390 0.73861 0.49216 0.85747 0.80025 0.88369 -0.03983 0.01492 -0.00620 1.17424 0.81407 0.71959 0.68510 0.86790 0.89433 0.92596 0.09855 0.16637 0.26033 1.17438 0.81385 0.75097 0.39525 0.90839 0.88363 0.80862 -0.07084 -0.02838 0.20836 1.17444 0.81366 0.77308 0.44552 0.90880 0.90704 0.74942 -0.02101 0.15435 0.25172 1.17423 0.81423 0.72841 0.68957 0.90757 0.93055 0.88334 0.21229 0.24619 0.17083 1.17423 0.81423 0.72844 0.69052 0.90637 0.93140 0.88395 0.21030 0.24905 0.16992 1.17438 0.81387 0.75130 0.39832 0.91823 0.90268 0.75658 -0.09704 -0.06161 0.20306 1.17438 0.81388 0.76230 0.34531 0.85556 0.81386 0.92120 -0.04318 0.01886 -0.12925 1.17418 0.81424 0.72670 0.71799 0.93696 0.88369 0.92268 0.23455 0.16092 0.23780 1.17416 0.81420 0.72419 0.73296 0.88238 0.93602 0.92861 0.16686 0.21812 0.24687 1.17418 0.81424 0.72617 0.73255 0.93391 0.91576 0.89337 0.24564 0.21777 0.18031 1.17435 0.81413 0.74982 0.59655 0.88124 0.84447 0.92936 0.26687 0.29465 0.18737 0.51427 0.25561 0.51412 0.25002 0.51466 0.26042 0.51499 0.27540 0.51189 0.25250 0.51180 0.25260 0.51514 0.27619 0.51433 0.25969 0.50879 0.25417 0.51368 0.25855 0.51305 0.25186 0.50796 0.23920 0.51531 0.26388 0.51273 0.24427 0.51207 0.26547 0.51328 0.25627 0.50557 0.24109 0.52129 0.24647 0.52025 0.24244 1.1139 2.3237 0.6289 2.6525 -76.0596 -80.6742 -79.4368 -3.3671 -0.0878 -1.4562 2.6639 -1.9507 -0.7132 -3.3671 -0.0878 -1.4562 -4.2357 0.2986 6.2017 10.4207 -4.5127 1.6056 1.0981 -4.4993 9.0561 1.2383 -1904.6125 -1293.8424 -423.9263 -9.7000 -11.4662 -5.8562 -30.5431 -13.6193 -12.0332 -504.7375 -395.1979 -289.3196 -1.0613 -2.0000 -6.5910 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,6,7,3,8,9,4,5,2,1/E:(1,2)(5,6)/CRV:3.3,8.3,9.3,10.3,11.3,13.2/rA:32N2CCC3C3CCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s8;s9;s9;s3;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511654 0.000000 2.441049 1.569217 0.000000 2.369734 2.427118 1.533066 0.000000 1.328161 2.318196 2.389056 1.502962 0.000000 2.471302 1.550426 2.577845 3.276989 3.247766 0.000000 2.478943 1.540247 2.595846 3.722197 3.502233 2.544156 0.000000 3.668004 3.703138 2.578562 1.373125 2.614207 4.277621 5.026193 0.000000 2.420868 3.730430 3.828085 2.696694 1.494168 4.585135 4.738819 3.373508 0.000000 4.839561 4.453794 3.041808 2.521305 3.977057 4.898873 5.636241 1.523011 4.868802 0.000000 4.472868 4.879459 3.998638 2.576142 3.243601 5.314343 6.271100 1.519278 3.384142 2.538593 0.000000 2.874913 4.365066 4.909823 3.969552 2.558610 4.957378 5.236158 4.710887 1.517088 6.219039 4.583455 0.000000 3.593926 4.736866 4.462639 3.187001 2.488637 5.727198 5.676723 3.478580 1.363522 4.879144 3.218254 2.524836 0.000000 3.349047 2.229345 1.102555 2.214169 3.308973 2.649738 3.180628 2.808270 4.750170 2.772676 4.267631 5.809824 5.363042 0.000000 2.992395 2.205189 1.109217 2.191027 2.948837 3.468233 2.618518 3.138689 4.230550 3.424167 4.573885 5.394383 4.655201 1.789026 0.000000 2.766640 2.199899 2.748371 3.016464 3.143440 1.105340 3.508077 3.741765 4.396367 4.383633 4.604073 4.817066 5.493238 2.680629 3.810741 0.000000 3.444046 2.198821 2.925783 3.944329 4.190028 1.105720 2.765157 4.835328 5.596953 5.146209 6.002634 6.048111 6.667859 2.641630 3.687270 1.796078 0.000000 2.664380 2.189831 3.527336 4.082586 3.677334 1.104298 2.825759 5.142534 4.812169 5.911856 6.025610 4.843961 6.078734 3.734420 4.338710 1.789559 1.794264 0.000000 2.745888 2.186179 3.550416 4.504677 3.988412 2.760637 1.104267 5.839409 5.065010 6.571074 6.964546 5.244358 6.136290 4.116641 3.690605 3.798162 3.045918 2.591386 0.000000 3.450585 2.189506 2.867538 4.258435 4.357379 2.832705 1.106177 5.437920 5.692919 5.766717 6.803819 6.280137 6.569778 3.106454 2.789366 3.819103 2.602596 3.256023 1.795062 0.000000 2.710758 2.189884 2.844380 3.823605 3.543413 3.508842 1.104792 5.130180 4.603184 5.777187 6.354140 5.200277 5.355905 3.623082 2.479614 4.360975 3.806246 3.808116 1.786749 1.794221 0.000000 5.297312 4.808066 3.554159 3.149698 4.539744 4.903464 6.072929 2.180371 5.481308 1.109549 2.918654 6.699851 5.638297 3.018624 4.136831 4.231915 5.049667 5.913121 6.943663 6.122936 6.390354 0.000000 5.704874 5.446861 3.999579 3.335937 4.707193 5.982291 6.577850 2.169191 5.366139 1.107354 2.683248 6.778156 5.099648 3.814526 4.204441 5.454696 6.248741 6.977979 7.536496 6.725135 6.599305 1.775335 0.000000 4.837124 4.183549 2.651360 2.688923 4.183654 4.750733 5.141210 2.202251 5.258185 1.101445 3.496623 6.623976 5.331657 2.250130 2.790651 4.456962 4.829105 5.818948 6.156295 5.114349 5.242605 1.789625 1.786911 0.000000 5.202995 5.659474 4.655336 3.255573 3.904547 6.271067 6.943551 2.183214 3.808910 2.910305 1.108851 5.084587 3.225799 4.978168 5.018707 5.637080 6.941440 6.998378 7.689873 7.479374 6.874447 3.475530 2.636598 3.820750 0.000000 5.219147 5.477818 4.594476 3.329425 4.097637 5.643524 6.937860 2.153905 4.329597 2.674661 1.108369 5.380816 4.266859 4.625737 5.277330 4.782864 6.240538 6.372968 7.618134 7.378695 7.147949 2.636817 2.767488 3.752605 1.774310 0.000000 4.112194 4.822602 4.270642 2.766037 2.888156 5.222118 6.224841 2.198992 2.677147 3.498825 1.098384 3.673488 2.647813 4.706883 4.913331 4.516340 6.061473 5.757025 6.773767 6.899762 6.317758 3.833375 3.758859 4.370501 1.783497 1.792608 0.000000 3.122900 4.494269 5.115751 4.167015 2.882043 4.735107 5.528506 4.798742 2.172462 6.280851 4.563517 1.106706 3.253986 5.872613 5.789880 4.430466 5.838741 4.538458 5.473727 6.516377 5.702485 6.584299 6.903142 6.775323 5.227997 5.169919 3.586422 0.000000 3.924114 5.421352 5.876917 4.838493 3.500882 6.060440 6.222770 5.435679 2.177487 6.954941 5.087798 1.103366 2.652636 6.799730 6.277476 5.896483 7.150045 5.929519 6.215568 7.284126 6.077155 7.481527 7.387606 7.418666 5.412073 5.898657 4.119063 1.796537 0.000000 2.585888 4.073157 4.900172 4.276277 2.773907 4.717306 4.668413 5.256892 2.157436 6.706926 5.393462 1.103991 3.247108 5.847671 5.305805 4.814180 5.780185 4.448310 4.506636 5.755916 4.613516 7.206707 7.357962 6.955097 5.932559 6.210813 4.579371 1.768753 1.804213 0.000000 4.493566 5.741699 5.550751 4.276805 3.493821 6.701174 6.613574 4.478466 2.146092 5.853982 3.976371 2.763537 1.096032 6.458181 5.710824 6.456643 7.679245 6.957341 6.985638 7.552080 6.240515 6.597629 5.965957 6.357474 3.822875 4.957232 3.302127 3.531850 2.427006 3.543139 0.000000 3.937359 4.797753 4.174705 2.908837 2.734497 5.880718 5.727571 2.969948 2.152239 4.187750 2.843744 3.530976 1.095018 5.005051 4.225406 5.640551 6.707148 6.407354 6.360132 6.497715 5.346094 5.066632 4.266772 4.601121 2.617977 3.942168 2.658872 4.195660 3.745819 4.168002 1.868668 0.000000 0.8730458 0.7128784 0.4556486 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6474 LenP2D= 21890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.20D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.305681590558 -522.423060642452 -0.117379051894 -522.622715145941 -0.199654503489 -522.623099521713 -0.000384375773 -522.643395757229 -0.020296235516 -522.644689157296 -0.001293400067 -522.644807126644 -0.000117969349 -522.644815796253 -0.000008669608 -522.645002644461 -0.000186848209 -522.645002379932 0.000000264529 -522.645002987476 -0.000000607543 -522.645003046822 -0.000000059346 -522.645003067487 -0.000000020665 -522.645003069279 -0.000000001792 -522.645003069358 -0.000000000079 -522.645003069393 -0.000000000036 -522.645003069379 0.000000000015 -522.645003069 17 5.204440743131e+02 -2.847675622284e+03 9.872989449696e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38256568e-01 9.14207387e-01 2.47431276e-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 32 7 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 1 1 -0.016211819 -0.015111126 -0.000793407 0.006620545 0.008833653 0.000799202 -0.005878835 0.003042920 0.000092745 -0.019526310 -0.017440774 -0.001687424 0.009427110 0.017317678 -0.001243006 -0.001242372 -0.007110011 0.001946211 -0.001306213 -0.007216025 -0.003173945 0.016405772 0.011627426 0.000411443 -0.009166249 -0.000579546 0.009772833 -0.004459144 0.008698574 -0.003156096 0.013926710 -0.006942341 0.001396372 0.002511270 -0.009685502 0.007207262 0.007500404 -0.002741010 -0.016794281 -0.001238178 0.001586367 0.002576663 -0.001634150 0.001574719 -0.002729464 0.004731783 0.001385627 0.004414757 -0.004966155 0.006439479 -0.000570854 -0.001924523 -0.004144396 -0.001421839 -0.001963674 -0.004189962 0.000991299 -0.004852069 0.006503656 0.001592952 0.004524661 0.001912040 -0.003955650 -0.001304051 0.003008296 0.005744501 0.004639645 0.000579679 -0.000508919 -0.005087936 0.001424860 -0.000794463 0.002625840 -0.001325983 -0.001523828 0.000848431 0.005513183 0.001593294 0.001953190 -0.002717272 -0.000066296 -0.000516532 0.003975927 0.004304445 0.004703805 -0.002131144 -0.001556256 -0.002768076 -0.000298114 0.001302000 0.010318001 -0.008731678 0.003814808 -0.006690881 0.006940797 -0.007985059 0.019526310 0.006577026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -522.656690945250 -522.656713613523 -0.000022668273 -522.656712861350 0.000000752173 -522.656713695631 -0.000000834281 -522.656713711537 -0.000000015906 -522.656713713004 -0.000000001467 -522.656713713230 -0.000000000226 -522.656713713249 -0.000000000020 -522.656713713 8 5.198110095877e+02 -2.831709413311e+03 9.797097106711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 939524096 MDV= 838648489 LenX= 838648489 LenY= 838619824 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= 14196 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 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 -13.977491 -9.934710 -9.928813 -9.916944 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57.399751 57.398443 57.392871 57.397909 57.385882 57.390315 57.401344 80.067487 5.198110095877D+02 PT3344.400S 2018-01-24T23:55:13.000+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 32 N 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 H H -0.046459 0.270578 -0.606442 0.155761 -0.157027 -0.757232 -0.758411 0.240235 0.467075 -0.809721 -0.824374 -0.833901 -0.738804 0.230127 0.235861 0.224919 0.209603 0.235609 0.235596 0.208676 0.225980 0.237041 0.227771 0.235088 0.252844 0.220811 0.242996 0.222457 0.230450 0.253341 0.232232 0.237319 0.00000 -9.90561 -9.89211 -9.89205 -9.88879 -9.88704 -9.87824 -9.87814 -9.87492 -0.85101 -0.73650 -0.72921 -0.68906 -0.65976 -0.62565 -0.61151 -0.60994 -0.58585 -0.54731 -0.48852 -0.48259 -0.43371 -0.42258 -0.41061 -0.39008 -0.38487 -0.38064 -0.37256 -0.37136 -0.35544 -0.34488 -0.34202 -0.34016 -0.33279 -0.32194 -0.31811 -0.31188 -0.30381 -0.29741 -0.29029 -0.28098 -0.27057 -0.21661 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-0.38915 0.36251 -0.05979 -0.41562 0.60289 -0.07278 0.07436 -1.01537 0.64765 0.56570 1.45130 -0.26686 -0.94684 -0.19157 -0.15039 1.36805 -2.13524 0.38015 0.55972 -0.40137 -0.39223 0.77715 0.44038 0.26859 -0.48447 -0.26630 -0.34921 -0.94926 0.00790 -0.05951 0.28756 -0.32220 0.10884 -0.07023 0.10742 -0.02759 -0.03547 -0.21642 -0.27058 -0.15450 0.22696 -0.44666 0.25206 0.45232 -0.85510 -0.24246 -1.01289 -1.38367 2.69270 0.19522 1.25536 2.46237 0.18127 0.64810 0.11938 -0.05666 0.01434 0.04550 0.02430 0.05229 0.05384 -0.00928 0.04066 -0.08838 -0.01014 0.15973 -0.01168 -0.00048 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15994 0.83008 0.89007 0.84251 0.92920 1.10135 0.82394 -0.00310 0.26719 0.26537 1.17446 0.81393 0.73759 0.49593 0.85348 0.80071 0.87396 -0.02465 0.01405 0.00879 1.17427 0.81408 0.71989 0.70459 0.85459 0.90065 0.91839 0.10199 0.19454 0.23312 1.17442 0.81383 0.74922 0.44323 0.88772 0.88164 0.80474 -0.04972 -0.07241 0.20028 1.17449 0.81369 0.77072 0.47162 0.89433 0.90222 0.74676 -0.03202 0.08181 0.23557 1.17427 0.81426 0.72724 0.69132 0.91505 0.92444 0.86313 0.22406 0.24557 0.14611 1.17426 0.81426 0.72730 0.69698 0.88698 0.91853 0.90181 0.18725 0.22168 0.21172 1.17446 0.81395 0.75006 0.44107 0.88535 0.89040 0.76234 -0.04000 -0.05938 0.16764 1.17447 0.81391 0.75978 0.39850 0.87482 0.86979 0.81202 -0.05506 -0.11183 0.07535 1.17422 0.81428 0.72429 0.72899 0.92957 0.87466 0.91908 0.23837 0.15645 0.23868 1.17420 0.81426 0.72257 0.73782 0.87779 0.94426 0.90579 0.16893 0.24436 0.21178 1.17420 0.81428 0.72451 0.73351 0.94380 0.87203 0.91273 0.24084 0.16920 0.21838 1.17441 0.81412 0.74943 0.64075 0.88200 0.91599 0.81940 0.19370 0.26268 0.23396 0.51444 0.26186 0.51060 0.26080 0.51092 0.26368 0.51028 0.28366 0.50920 0.25870 0.50974 0.26261 0.51054 0.28685 0.51050 0.26770 0.50619 0.26355 0.50808 0.26686 0.51343 0.23854 0.50721 0.27133 0.50843 0.27183 0.51089 0.22736 0.50778 0.26700 0.51121 0.27966 0.50393 0.23183 0.51335 0.26728 0.51339 0.26160 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N 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 H H -0.106542 0.251733 -0.616113 0.167060 -0.059189 -0.725457 -0.740772 0.214110 0.388250 -0.798592 -0.801764 -0.803475 -0.686457 0.223698 0.228607 0.225401 0.206061 0.232096 0.227657 0.202612 0.221795 0.230264 0.225062 0.248026 0.221464 0.219735 0.261752 0.225224 0.209130 0.264236 0.219372 0.225015 0.00000 3.39277257e-01 8.77999376e-01 8.12262938e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8624 2.2317 0.2065 2.4014 -76.5062 -78.4553 -81.3872 -2.0899 -0.1024 -0.5979 2.2767 0.3276 -2.6043 -2.0899 -0.1024 -0.5979 -7.0018 -6.8615 11.0426 8.3708 -2.2697 -0.6262 -2.7791 -2.3940 6.2476 1.6430 -1852.5670 -1479.3101 -373.7543 -27.8731 -14.8325 -31.3564 -14.4681 22.9000 -23.5066 -531.7310 -374.8931 -313.5954 -4.1241 2.5944 -1.7653 0 -522.6567137 9.454E-9 2.609E-5 1.692704,0.2435268,-1.9362307,-1.5538121,-0.0761316,-0.4445036 C01 [X(C12H19N1)] 0.3392773 0.8779994 0.0812263 @ -0.000080002 0.000020592 0.000007162 0.000098228 -0.000022684 0.000057337 0.000008713 0.000007545 -0.000063000 -0.000037576 -0.000034707 0.000017638 0.000087963 0.000050801 -0.000023828 -0.000020569 -0.000009736 0.000022325 -0.000064636 -0.000031333 -0.000040256 0.000012419 0.000013133 -0.000005283 -0.000032815 0.000038167 0.000005632 -0.000021167 -0.000015529 0.000014281 0.000014310 0.000008190 0.000021095 -0.000005626 -0.000046704 -0.000001311 0.000060099 0.000008202 -0.000036854 0.000016503 0.000003366 0.000019710 -0.000009201 0.000022408 0.000016186 -0.000000742 -0.000002048 -0.000000557 0.000010506 0.000000878 0.000005231 0.000007485 0.000006630 -0.000001621 0.000013179 0.000013660 0.000007855 0.000010313 0.000001847 0.000011191 0.000001577 0.000010619 0.000012194 0.000004046 -0.000006007 0.000001748 0.000004669 -0.000003094 0.000004448 -0.000006196 -0.000019422 0.000002468 -0.000000652 -0.000015598 -0.000002854 -0.000012111 0.000002847 -0.000015650 -0.000008390 -0.000001821 -0.000013955 0.000007376 0.000005786 -0.000017925 -0.000003349 0.000007801 -0.000017724 0.000006606 0.000011943 -0.000003782 -0.000033397 -0.000007985 0.000008744 -0.000027565 -0.000017746 0.000009355 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,6,7,3,8,9,4,5,2,1/E:(1,2)(5,6)/CRV:3.3,8.3,9.3,10.3,11.3,13.2/rA:32N2CCC3C3CCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s8;s9;s9;s3;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000244191 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,13,12,6,7,3,8,9,4,5,2,1/E:(1,2)(5,6)/CRV:3.3,8.3,9.3,10.3,11.3,13.2/rA:32N2CCC3C3CCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s8;s9;s9;s3;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1450.inp" -scrdir="/scratch/" chk=000244191-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 000244191 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000169 0.000052 0.049910 0.014205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.998661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.5319692727 168 388 168 49 49 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,6,7,3,8,9,4,5,2,1/E:(1,2)(5,6)/CRV:3.3,8.3,9.3,10.3,11.3,13.2/rA:32N2CCC3C3CCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s8;s9;s9;s3;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511655 0.000000 2.441049 1.569217 0.000000 2.369735 2.427119 1.533066 0.000000 1.328162 2.318196 2.389056 1.502962 0.000000 2.471301 1.550426 2.577845 3.276990 3.247766 0.000000 2.478943 1.540247 2.595846 3.722197 3.502234 2.544155 0.000000 3.668004 3.703138 2.578562 1.373125 2.614207 4.277622 5.026193 0.000000 2.420869 3.730430 3.828085 2.696694 1.494169 4.585136 4.738820 3.373507 0.000000 4.839561 4.453794 3.041807 2.521304 3.977057 4.898873 5.636241 1.523011 4.868802 0.000000 4.472868 4.879459 3.998638 2.576141 3.243601 5.314343 6.271100 1.519278 3.384142 2.538592 0.000000 2.874913 4.365066 4.909823 3.969552 2.558610 4.957377 5.236158 4.710887 1.517087 6.219038 4.583456 0.000000 3.593927 4.736866 4.462639 3.187001 2.488637 5.727199 5.676724 3.478579 1.363522 4.879143 3.218254 2.524836 0.000000 3.349047 2.229345 1.102554 2.214169 3.308973 2.649738 3.180628 2.808271 4.750170 2.772676 4.267631 5.809823 5.363042 0.000000 2.992396 2.205189 1.109217 2.191028 2.948838 3.468233 2.618518 3.138690 4.230551 3.424166 4.573885 5.394383 4.655201 1.789026 0.000000 2.766639 2.199898 2.748371 3.016464 3.143440 1.105340 3.508077 3.741766 4.396367 4.383633 4.604073 4.817066 5.493238 2.680629 3.810741 0.000000 3.444046 2.198821 2.925783 3.944329 4.190028 1.105720 2.765157 4.835328 5.596954 5.146209 6.002633 6.048111 6.667859 2.641630 3.687270 1.796078 0.000000 2.664379 2.189830 3.527336 4.082586 3.677333 1.104298 2.825759 5.142534 4.812169 5.911856 6.025609 4.843961 6.078733 3.734419 4.338710 1.789559 1.794265 0.000000 2.745888 2.186179 3.550417 4.504677 3.988412 2.760637 1.104267 5.839409 5.065011 6.571074 6.964546 5.244358 6.136290 4.116641 3.690605 3.798161 3.045919 2.591386 0.000000 3.450585 2.189506 2.867538 4.258435 4.357379 2.832705 1.106177 5.437921 5.692919 5.766717 6.803819 6.280137 6.569777 3.106454 2.789366 3.819103 2.602597 3.256024 1.795062 0.000000 2.710758 2.189884 2.844380 3.823605 3.543413 3.508842 1.104793 5.130181 4.603184 5.777187 6.354140 5.200276 5.355905 3.623082 2.479614 4.360975 3.806247 3.808116 1.786749 1.794221 0.000000 5.297312 4.808066 3.554158 3.149697 4.539743 4.903464 6.072928 2.180371 5.481307 1.109549 2.918653 6.699851 5.638296 3.018624 4.136830 4.231915 5.049666 5.913121 6.943663 6.122935 6.390354 0.000000 5.704875 5.446862 3.999579 3.335937 4.707192 5.982291 6.577850 2.169191 5.366139 1.107354 2.683247 6.778155 5.099648 3.814527 4.204441 5.454696 6.248741 6.977979 7.536496 6.725135 6.599305 1.775335 0.000000 4.837124 4.183549 2.651359 2.688922 4.183654 4.750732 5.141210 2.202251 5.258185 1.101445 3.496622 6.623975 5.331656 2.250129 2.790650 4.456961 4.829104 5.818947 6.156295 5.114349 5.242605 1.789625 1.786912 0.000000 5.202995 5.659475 4.655337 3.255573 3.904547 6.271068 6.943551 2.183214 3.808909 2.910306 1.108852 5.084587 3.225799 4.978168 5.018707 5.637080 6.941441 6.998378 7.689874 7.479374 6.874447 3.475530 2.636598 3.820751 0.000000 5.219148 5.477818 4.594476 3.329425 4.097637 5.643524 6.937860 2.153905 4.329597 2.674661 1.108369 5.380816 4.266858 4.625737 5.277330 4.782864 6.240538 6.372968 7.618134 7.378695 7.147950 2.636817 2.767487 3.752604 1.774310 0.000000 4.112194 4.822602 4.270642 2.766036 2.888155 5.222118 6.224841 2.198992 2.677146 3.498825 1.098384 3.673488 2.647813 4.706883 4.913330 4.516339 6.061473 5.757024 6.773766 6.899761 6.317757 3.833374 3.758858 4.370500 1.783498 1.792609 0.000000 3.122900 4.494270 5.115751 4.167015 2.882042 4.735106 5.528507 4.798741 2.172462 6.280850 4.563517 1.106706 3.253986 5.872612 5.789880 4.430465 5.838741 4.538458 5.473727 6.516377 5.702485 6.584299 6.903142 6.775322 5.227997 5.169919 3.586421 0.000000 3.924114 5.421352 5.876917 4.838494 3.500882 6.060440 6.222771 5.435679 2.177487 6.954940 5.087798 1.103366 2.652637 6.799730 6.277477 5.896483 7.150045 5.929519 6.215567 7.284125 6.077155 7.481527 7.387606 7.418666 5.412074 5.898658 4.119063 1.796537 0.000000 2.585888 4.073158 4.900173 4.276277 2.773908 4.717306 4.668413 5.256892 2.157436 6.706926 5.393462 1.103991 3.247108 5.847671 5.305806 4.814179 5.780185 4.448309 4.506635 5.755915 4.613516 7.206707 7.357962 6.955097 5.932559 6.210813 4.579371 1.768754 1.804213 0.000000 4.493567 5.741700 5.550751 4.276805 3.493821 6.701174 6.613574 4.478466 2.146092 5.853982 3.976372 2.763537 1.096032 6.458181 5.710824 6.456644 7.679245 6.957341 6.985638 7.552080 6.240515 6.597628 5.965957 6.357474 3.822875 4.957232 3.302127 3.531850 2.427006 3.543140 0.000000 3.937360 4.797753 4.174705 2.908837 2.734497 5.880718 5.727571 2.969948 2.152239 4.187749 2.843744 3.530976 1.095019 5.005050 4.225405 5.640551 6.707148 6.407354 6.360132 6.497714 5.346093 5.066631 4.266771 4.601121 2.617977 3.942168 2.658872 4.195660 3.745820 4.168003 1.868669 0.000000 C12H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:10,11,13,12,6,7,3,8,9,4,5,2,1/E:(1,2)(5,6)/CRV:3.3,8.3,9.3,10.3,11.3,13.2/rA:32N2CCC3C3CCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s8;s9;s9;s3;s3;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8730459 0.7128784 0.4556486 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= 6786 NPrTT= 33741 LenC2= 6474 LenP2D= 21890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.20D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.338934706485 -522.446657079997 -0.107722373513 -522.631175663960 -0.184518583962 -522.630873259262 0.000302404698 -522.653786171809 -0.022912912547 -522.656547002242 -0.002760830432 -522.656700843751 -0.000153841509 -522.656710814954 -0.000009971203 -522.656736993512 -0.000026178558 -522.656736530369 0.000000463142 -522.656737501907 -0.000000971538 -522.656737577275 -0.000000075368 -522.656737587765 -0.000000010490 -522.656737591081 -0.000000003316 -522.656737591152 -0.000000000071 -522.656737591192 -0.000000000040 -522.656737591180 0.000000000011 -522.656737591 17 5.198109514558e+02 -2.831709390043e+03 9.797097317232e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 939524096 MDV= 838648205 LenX= 838648205 LenY= 838619540 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192926. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.89D-15 1.01D-09 XBig12= 4.18D+02 1.48D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.89D-15 1.01D-09 XBig12= 2.13D+02 2.19D+00. 96 vectors produced by pass 2 Test12= 5.89D-15 1.01D-09 XBig12= 3.16D-01 4.49D-02. 96 vectors produced by pass 3 Test12= 5.89D-15 1.01D-09 XBig12= 7.39D-05 7.80D-04. 43 vectors produced by pass 4 Test12= 5.89D-15 1.01D-09 XBig12= 6.71D-09 7.90D-06. 3 vectors produced by pass 5 Test12= 5.89D-15 1.01D-09 XBig12= 3.06D-13 5.76D-08. 1 vectors produced by pass 6 Test12= 5.89D-15 1.01D-09 XBig12= 2.72D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 431 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.281 7.812 143.915 5.986 -0.969 103.587 350.867 48.381 237.407 25.912 -1.116 178.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684.200S 2018-01-25T00:02:24.000+01:00 -13.97750 -9.93471 -9.92881 -9.91695 -9.91466 -9.90562 -9.89211 -9.89205 -9.88878 -9.88704 -9.87823 -9.87814 -9.87491 -0.85101 -0.73651 -0.72921 -0.68906 -0.65975 -0.62566 -0.61151 -0.60994 -0.58585 -0.54730 -0.48852 -0.48259 -0.43371 -0.42258 -0.41061 -0.39008 -0.38487 -0.38065 -0.37256 -0.37136 -0.35544 -0.34488 -0.34202 -0.34017 -0.33279 -0.32194 -0.31811 -0.31188 -0.30381 -0.29741 -0.29029 -0.28098 -0.27057 -0.21660 -0.19690 -0.18992 -0.06930 -0.02155 0.04879 0.08775 0.08815 0.10125 0.11206 0.11852 0.12063 0.12474 0.12863 0.13259 0.13879 0.14250 0.14987 0.15705 0.15898 0.16385 0.17347 0.17438 0.18385 0.18690 0.19252 0.19594 0.19726 0.20912 0.21352 0.21613 0.22509 0.22609 0.23810 0.25083 0.25659 0.27064 0.27286 0.27884 0.29151 0.29256 0.30389 0.31271 0.32530 0.32840 0.33622 0.33728 0.34608 0.35246 0.37555 0.38916 0.39153 0.40149 0.41185 0.43050 0.44043 0.44879 0.46002 0.47058 0.48373 0.48526 0.50160 0.51398 0.52420 0.54191 0.56265 0.56842 0.59558 0.60321 0.61188 0.63784 0.66082 0.71203 0.74633 0.76192 0.78712 0.80247 0.84845 0.87405 0.90717 0.93937 0.94927 0.95816 0.96783 0.98569 1.00739 1.05458 1.06966 1.07950 1.08897 1.10299 1.10880 1.11607 1.12600 1.13534 1.14573 1.14840 1.16068 1.16883 1.19989 1.22134 1.25277 1.25960 1.28543 1.29972 1.32555 1.34381 1.41393 1.54915 22.36905 22.53263 22.55366 22.60917 22.63205 22.64413 22.65020 22.65867 22.67200 22.69412 22.72139 22.78048 31.58732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N 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 H H -0.106663 0.251654 -0.616099 0.167079 -0.058992 -0.725358 -0.740782 0.214071 0.388197 -0.798615 -0.801739 -0.803384 -0.686483 0.223720 0.228581 0.225383 0.206054 0.232080 0.227646 0.202621 0.221791 0.230279 0.225069 0.248024 0.221463 0.219734 0.261761 0.225181 0.209123 0.264208 0.219365 0.225030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.106663 0.251654 -0.163798 0.167079 -0.058992 -0.061840 -0.088724 0.214071 0.388197 -0.095241 -0.098781 -0.104872 -0.242088 0.00000 -4.37970613e-01 -8.35035118e-01 5.92539118e-02 1.77280790e+02 7.81237285e+00 1.43914807e+02 5.98568799e+00 -9.69235796e-01 1.03586680e+02 -9.1686 -0.0004 0.0005 0.0008 4.5267 16.9421 46.7564 71.6577 92.3311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6949 71.6272 92.3143 106.4722 119.8882 149.5090 160.7311 183.2755 205.5570 210.4233 238.1845 254.7264 295.3329 302.3410 321.3829 338.9595 373.8881 403.7722 430.4805 470.8772 506.8821 535.5827 563.1884 595.0874 655.0023 696.2913 756.4258 798.7098 867.5839 886.8837 915.6338 925.6574 936.0025 942.5132 954.4735 961.4096 967.5290 996.0149 1006.0663 1028.2559 1052.2761 1075.4934 1100.0472 1129.5268 1150.2556 1176.6160 1222.7639 1244.7237 1255.7922 1282.6556 1353.7618 1368.9979 1385.9933 1387.0816 1390.5825 1397.9742 1418.3681 1447.5510 1450.2561 1456.0927 1461.1333 1462.7125 1464.8831 1469.7110 1471.1065 1474.1585 1480.5547 1482.3519 1501.4951 1645.9451 1670.1961 2958.6783 2963.2983 2972.1540 2976.3777 2980.6983 2981.6885 3025.3232 3033.5419 3065.3728 3066.4297 3073.5486 3078.2157 3084.8812 3088.9580 3097.6910 3098.9493 3099.0317 3128.2016 3202.9951 2.6965 2.7317 2.3333 1.8606 1.5955 1.1537 1.3492 2.0766 1.4988 1.3200 1.5647 1.5131 2.6210 2.7891 2.7518 2.5406 2.4520 2.3595 2.7912 2.6027 3.3542 3.1548 3.0679 3.0465 2.0695 3.3238 1.8974 4.7567 2.8992 3.0029 1.9971 2.2518 1.3832 1.3279 1.4173 1.4455 1.4771 1.5072 1.4089 2.1035 1.5049 1.6539 1.3962 1.8903 2.9388 2.7722 2.3847 2.1586 4.4290 1.8746 4.5331 1.2127 1.2209 1.2205 1.2857 1.2058 1.2652 1.0492 1.0635 1.0604 1.0693 1.0612 1.0532 1.0743 1.0660 1.1027 1.0599 1.0573 5.7698 4.9328 7.3607 1.0408 1.0409 1.0642 1.0346 1.0376 1.0371 1.0960 1.0944 1.0950 1.0966 1.1001 1.0995 1.0999 1.0993 1.0717 1.0907 1.0963 1.0944 1.1144 0.0035 0.0083 0.0117 0.0124 0.0135 0.0152 0.0205 0.0411 0.0373 0.0344 0.0523 0.0578 0.1347 0.1502 0.1675 0.1720 0.2020 0.2266 0.3048 0.3400 0.5078 0.5332 0.5733 0.6356 0.5231 0.9495 0.6397 1.7879 1.2857 1.3916 0.9865 1.1368 0.7140 0.6950 0.7607 0.7872 0.8147 0.8810 0.8402 1.3104 0.9818 1.1271 0.9955 1.4210 2.2909 2.2613 2.1007 1.9704 4.1152 1.8171 4.8948 1.3390 1.3818 1.3836 1.4648 1.3885 1.4996 1.2953 1.3179 1.3247 1.3451 1.3377 1.3316 1.3672 1.3593 1.4118 1.3688 1.3688 7.6640 7.8737 12.0978 5.3679 5.3855 5.5390 5.4003 5.4316 5.4323 5.9102 5.9336 6.0620 6.0751 6.1228 6.1381 6.1671 6.1801 6.0592 6.1712 6.2034 6.3099 6.7360 0.1381 0.2779 1.6863 0.6052 0.8172 0.7754 0.4779 1.2499 0.5249 0.2076 0.4165 0.4097 0.3091 2.3760 0.0716 3.5108 1.2605 3.0694 1.6388 5.5002 1.6043 0.6126 2.8181 2.3403 3.8619 1.3482 10.3345 2.0127 4.0165 1.7215 0.3926 1.4784 3.6133 52.8836 1.7874 8.2416 1.0336 2.8879 0.4629 10.1523 4.2025 2.0044 4.7410 22.2975 35.5322 10.7309 8.3753 10.4044 14.1450 39.8171 17.2303 22.3187 24.2062 16.2192 19.0617 14.4402 3.8753 17.5835 5.5481 14.0916 14.3304 8.9656 3.0303 6.6677 4.2360 12.0125 12.7488 13.3430 56.4351 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