Gaussian 09 GINC-KIMIK2080 CBGUSER 000267193 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:11,12,13,9,10,18,17,15,7,16,4,8,5,6,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s3;s9;s10s12;s1s8;s8;s2s15;s14;s16s17;s7;s9;s10;s11;s11;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17438.inp" -scrdir="/scratch/" chk=000267193.chk nprocshared=4 mem=3GB #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 000267193 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 17 17 18 14 16 6 7 11 5 6 9 7 8 10 19 14 15 12 20 13 21 22 23 24 13 25 26 17 16 27 18 18 28 29 1.2123 1.212 1.4126 1.3882 1.4663 1.4497 1.4361 1.4084 1.4057 1.4425 1.4079 1.086 1.5208 1.3493 1.3838 1.0928 1.3838 1.085 1.1064 1.1042 1.1064 1.4188 1.0893 1.0892 1.4962 1.4768 1.0981 1.5029 1.3323 1.0935 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 5 5 14 4 4 12 6 6 13 3 3 3 22 22 23 9 9 13 10 10 12 1 1 8 8 8 16 2 2 15 14 14 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 6 9 9 7 8 8 4 10 10 5 19 19 14 15 15 12 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 8 17 17 16 27 27 15 18 18 18 28 28 17 29 29 109.0979 125.1591 125.7429 107.3186 134.3383 118.3423 106.7161 127.3536 125.9303 107.1562 130.4583 122.3854 109.711 122.7195 127.5695 117.8025 123.7002 118.4968 119.2355 119.571 121.1933 117.3113 120.9193 121.7694 110.7168 111.236 110.7244 107.9066 108.2065 107.9276 121.4509 119.9718 118.5773 121.2746 120.0284 118.697 123.222 119.8637 116.9113 124.2179 121.6232 114.1587 122.9367 120.87 116.1907 122.2767 114.4952 123.2212 121.1155 115.2784 123.6061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 6 6 11 11 6 6 6 7 7 7 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 3 3 4 4 5 5 15 15 5 5 14 14 4 4 20 20 6 6 21 21 9 9 25 25 1 1 8 8 8 8 27 27 2 2 15 15 14 14 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 4 10 4 10 5 19 5 19 22 23 24 22 23 24 7 8 7 8 3 10 3 10 12 20 12 20 3 19 3 19 14 15 14 15 13 21 13 21 1 17 1 17 16 27 16 27 13 25 13 25 12 26 12 26 10 26 10 26 18 28 18 28 2 18 2 18 17 29 17 29 16 29 16 29 -0.1527 179.7738 179.7953 -0.2782 0.1087 -179.9264 -179.8389 0.126 59.7883 179.7644 -60.2281 -120.2723 -0.2962 119.7113 -0.0738 179.8899 -179.7158 0.2479 0.138 -179.7958 179.8471 -0.0867 179.6667 -0.4888 0.055 179.8995 -0.02 -179.9828 -179.9844 0.0528 -171.0029 9.2648 8.9542 -170.7781 -179.8577 0.1249 0.0591 -179.9582 -8.9615 171.6638 170.7852 -8.5895 -178.2359 1.5728 2.0335 -178.1579 -0.0004 179.9801 -179.8423 0.1382 -0.0017 -179.9995 -179.9842 0.018 -0.0278 179.97 179.9914 -0.0108 -171.2497 7.8203 8.1472 -172.7829 -175.3909 5.1917 4.7876 -174.6297 174.7594 -5.1543 -5.8103 174.276 -0.8911 179.0152 -179.8794 0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7674 LenP2D= 25755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.89D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.00516 0.00823 0.01108 0.01319 0.01549 0.01557 0.01685 0.01725 0.01752 0.01804 0.01893 0.01972 0.01989 0.02043 0.02071 0.02084 0.02140 0.02162 0.02184 0.02197 0.03310 0.04159 0.04305 0.07327 0.07515 0.15018 0.15226 0.15962 0.15995 0.16000 0.16001 0.16002 0.16009 0.16054 0.16102 0.16175 0.21519 0.21886 0.22090 0.22670 0.23566 0.24179 0.24670 0.24755 0.24980 0.24988 0.25053 0.26364 0.28799 0.30877 0.32019 0.32993 0.32996 0.33222 0.33702 0.34086 0.34440 0.34590 0.34648 0.34904 0.34939 0.35128 0.35463 0.35671 0.36255 0.36966 0.40777 0.41520 0.41774 0.43369 0.43530 0.44539 0.46306 0.47285 0.48747 0.54102 0.57337 0.65753 0.74979 0.99075 RFO step: Lambda=-1.62942459D-07. 1 2 0.00041075 0.00000018 0.00000024 0.00000022 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 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 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 2.40879 2.42313 2.66443 2.61382 2.76856 2.77842 2.71879 2.68415 2.67350 2.75181 2.66242 2.05261 2.86809 2.62939 2.66667 2.06537 2.66584 2.06946 2.08823 2.08010 2.08814 2.68720 2.06978 2.06973 2.81038 2.76697 2.06421 2.81679 2.57784 2.07059 2.07108 1.90228 2.18042 2.20047 1.86558 2.36152 2.05499 1.84678 2.24635 2.18983 1.88200 2.24692 2.15410 1.92803 2.12385 2.23130 2.08981 2.14460 2.04877 2.08343 2.12203 2.07747 2.04830 2.12437 2.11049 1.93156 1.90799 1.93310 1.89537 1.89818 1.89690 2.11993 2.08155 2.08170 2.10527 2.08918 2.08869 2.14560 2.07088 2.06668 2.16194 2.11610 2.00427 2.12898 2.09790 2.05626 2.13106 2.00897 2.14315 2.10124 2.03681 2.14507 -0.00683 3.11548 3.14127 -0.01960 0.01353 -3.12534 -3.13467 0.00965 1.03996 3.12682 -1.06667 -2.09401 -0.00715 2.08254 0.00980 -3.10962 -3.07828 0.08549 -0.00203 -3.12560 3.09705 -0.02653 3.10514 -0.01191 0.02141 -3.09564 -0.01438 3.12427 3.10596 -0.03857 -2.85978 0.28614 0.30801 -2.82926 -3.10992 0.02414 0.00968 -3.13945 -0.01400 3.12045 3.12349 -0.02523 -3.12039 0.06855 0.02544 -3.06881 -0.00097 -3.14023 3.11671 -0.02255 0.01198 -3.14022 -3.12214 0.00885 -0.01655 3.13565 3.12271 -0.00828 3.13903 0.00033 0.00426 -3.13444 -3.13525 -0.00475 -0.03826 3.09224 3.11303 -0.01664 -0.01768 3.13584 0.01718 -3.13710 -3.12752 0.00138 -0.00015 -0.00011 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00006 -0.00002 -0.00007 -0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00005 -0.00003 -0.00004 -0.00008 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00006 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00007 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00008 -0.00008 0.00002 -0.00008 0.00000 0.00000 0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00010 -0.00008 -0.00003 0.00009 -0.00005 -0.00001 -0.00003 0.00004 0.00003 0.00011 -0.00014 0.00004 0.00004 -0.00007 0.00005 0.00004 -0.00009 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00009 0.00003 0.00006 0.00007 -0.00012 -0.00001 0.00000 0.00001 0.00003 -0.00008 0.00005 -0.00004 -0.00002 0.00007 -0.00040 -0.00026 -0.00009 0.00005 0.00076 0.00029 0.00045 -0.00002 -0.00004 -0.00005 -0.00004 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0.00011 0.00006 -0.00004 0.00000 -0.00007 -0.00004 0.00003 -0.00001 0.00007 0.00004 0.00024 0.00033 0.00007 0.00016 -0.00063 0.00005 -0.00058 0.00010 0.00035 0.00055 -0.00032 -0.00012 0.00025 0.00004 0.00015 -0.00005 2.40864 2.42301 2.66442 2.61381 2.76854 2.77848 2.71886 2.68413 2.67353 2.75187 2.66241 2.05257 2.86806 2.62933 2.66656 2.06530 2.66570 2.06939 2.08824 2.08011 2.08816 2.68711 2.06975 2.06970 2.81030 2.76689 2.06412 2.81670 2.57772 2.07054 2.07103 1.90230 2.18044 2.20042 1.86562 2.36159 2.05490 1.84670 2.24631 2.18996 1.88196 2.24699 2.15408 1.92807 2.12391 2.23121 2.08995 2.14458 2.04864 2.08351 2.12202 2.07739 2.04832 2.12433 2.11051 1.93152 1.90805 1.93317 1.89533 1.89816 1.89688 2.11990 2.08157 2.08171 2.10530 2.08918 2.08866 2.14574 2.07066 2.06677 2.16199 2.11614 2.00418 2.12899 2.09784 2.05630 2.13105 2.00900 2.14313 2.10120 2.03683 2.14509 -0.00744 3.11506 3.14098 -0.01971 0.01460 -3.12515 -3.13391 0.00952 1.03961 3.12642 -1.06701 -2.09400 -0.00719 2.08256 0.01048 -3.10953 -3.07795 0.08523 -0.00209 -3.12584 3.09727 -0.02648 3.10546 -0.01168 0.02135 -3.09579 -0.01546 3.12415 3.10545 -0.03813 -2.86006 0.28619 0.30703 -2.82990 -3.11013 0.02396 0.00968 -3.13942 -0.01420 3.12043 3.12299 -0.02556 -3.12044 0.06844 0.02570 -3.06860 -0.00096 -3.14026 3.11681 -0.02249 0.01194 -3.14023 -3.12221 0.00881 -0.01652 3.13564 3.12278 -0.00824 3.13927 0.00066 0.00433 -3.13428 -3.13588 -0.00470 -0.03884 3.09234 3.11338 -0.01609 -0.01800 3.13571 0.01743 -3.13705 -3.12737 0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000025 0.002441 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.071542e-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 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 17 17 18 14 16 6 7 11 5 6 9 7 8 10 19 14 15 12 20 13 21 22 23 24 13 25 26 17 16 27 18 18 28 29 1.2747 1.2823 1.41 1.3832 1.4651 1.4703 1.4387 1.4204 1.4148 1.4562 1.4089 1.0862 1.5177 1.3914 1.4111 1.0929 1.4107 1.0951 1.105 1.1007 1.105 1.422 1.0953 1.0953 1.4872 1.4642 1.0923 1.4906 1.3641 1.0957 1.096 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 5 5 14 4 4 12 6 6 13 3 3 3 22 22 23 9 9 13 10 10 12 1 1 8 8 8 16 2 2 15 14 14 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 6 9 9 7 8 8 4 10 10 5 19 19 14 15 15 12 20 20 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 8 17 17 16 27 27 15 18 18 18 28 28 17 29 29 108.9925 124.9288 126.0775 106.8901 135.3054 117.7421 105.8124 128.7064 125.4682 107.8305 128.739 123.421 110.4679 121.6877 127.8441 119.7373 122.8762 117.386 119.3718 121.5834 119.0302 117.3588 121.7175 120.9222 110.6705 109.32 110.7586 108.5969 108.7578 108.6844 121.4629 119.2642 119.2728 120.6232 119.701 119.673 122.9339 118.6528 118.412 123.8703 121.2435 114.836 121.9814 120.2008 117.8147 122.101 115.1052 122.7936 120.3922 116.7005 122.9036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 7 7 11 11 6 6 11 11 6 6 6 7 7 7 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 3 3 4 4 5 5 15 15 5 5 14 14 4 4 20 20 6 6 21 21 9 9 25 25 1 1 8 8 8 8 27 27 2 2 15 15 14 14 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 4 10 4 10 5 19 5 19 22 23 24 22 23 24 7 8 7 8 3 10 3 10 12 20 12 20 3 19 3 19 14 15 14 15 13 21 13 21 1 17 1 17 16 27 16 27 13 25 13 25 12 26 12 26 10 26 10 26 18 28 18 28 2 18 2 18 17 29 17 29 16 29 16 -0.3913 178.5039 179.9816 -1.1232 0.775 -179.0687 -179.6033 0.553 59.5856 179.1538 -61.1154 -119.9781 -0.4099 119.3209 0.5615 -178.168 -176.3725 4.898 -0.1163 -179.0838 177.4476 -1.5199 177.9114 -0.6824 1.2264 -177.3674 -0.824 179.0076 177.9587 -2.2097 -163.8535 16.3946 17.6475 -162.1044 -178.1851 1.3829 0.5548 -179.8772 -0.8024 178.7889 178.963 -1.4458 -178.7852 3.9277 1.4574 -175.8297 -0.0558 -179.9221 178.5742 -1.2921 0.6861 -179.9216 -178.8854 0.5069 -0.9482 179.6594 178.9182 -0.4743 179.8531 0.0189 0.2441 -179.5902 -179.6364 -0.2719 -2.1921 177.1724 178.3633 -0.9534 -1.0131 179.6703 0.9846 -179.7425 -179.1939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:11,12,13,9,10,18,17,15,7,16,4,8,5,6,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s3;s9;s10s12;s1s8;s8;s2s15;s14;s16s17;s7;s9;s10;s11;s11;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.318135 0.000000 4.085439 7.095325 0.000000 4.319838 5.302521 2.292357 0.000000 2.875329 4.827140 2.284635 1.449681 0.000000 4.884291 6.720247 1.412643 1.436131 2.324557 0.000000 2.718385 6.101520 1.388217 2.291272 1.405724 2.281657 0.000000 2.408934 3.594560 3.677723 2.592271 1.442486 3.730190 2.537041 0.000000 5.434259 5.029179 3.614177 1.408372 2.634186 2.442621 3.687210 3.312122 0.000000 6.290667 7.697680 2.560996 2.492076 3.673295 1.407865 3.661887 5.022222 2.859256 0.000000 4.949028 8.522779 1.466285 3.714269 3.702660 2.555603 2.540716 5.034630 4.958971 3.173128 0.000000 6.687137 6.236463 4.157517 2.408769 3.825068 2.766589 4.625712 4.672023 1.383814 2.442645 5.272908 0.000000 7.051077 7.466993 3.750784 2.812036 4.230176 2.384255 4.617076 5.377020 2.444786 1.383780 4.539671 1.418850 0.000000 1.212305 4.116914 4.353351 3.922952 2.537761 4.815555 2.990165 1.520847 4.801322 6.193585 5.478322 6.140482 6.731796 0.000000 3.579234 2.365711 4.732885 3.076331 2.461935 4.446298 3.764897 1.349276 3.212958 5.554083 6.160537 4.577898 5.581432 2.468121 0.000000 4.113224 1.212044 6.122251 4.549400 3.839580 5.916548 5.033454 2.498544 4.571730 7.024544 7.515270 5.894155 6.990490 2.908019 1.476840 0.000000 2.348305 3.558210 5.831130 5.144875 3.875362 6.190149 4.480270 2.571239 5.779030 7.531080 6.969530 7.157137 7.925479 1.496168 2.851879 2.470417 0.000000 3.552206 2.365787 6.527491 5.387012 4.348326 6.623349 5.260204 2.910364 5.704849 7.868914 7.799106 7.073404 8.038922 2.478375 2.529606 1.502879 1.332271 0.000000 2.114368 6.482164 2.176292 3.351599 2.239860 3.316163 1.085973 2.930471 4.728152 4.655824 2.845208 5.708764 5.680498 2.808471 4.262733 5.334989 4.266314 5.262430 0.000000 5.482478 4.080119 4.459560 2.167234 2.962131 3.437727 4.244199 3.141227 1.092832 3.952081 5.872411 2.162341 3.440763 4.643245 2.610730 3.790949 5.370923 5.066914 5.193290 0.000000 6.897057 8.739729 2.885614 3.474577 4.496070 2.174629 4.190499 5.903945 3.944209 1.084977 2.964230 3.435603 2.161706 6.954799 6.547881 8.022914 8.352111 8.790408 5.061833 5.037038 0.000000 5.633108 9.105550 2.126452 4.140251 4.307084 2.887365 3.261499 5.657463 5.264810 3.189235 1.106373 5.408758 4.534160 6.134772 6.745841 8.113273 7.597043 8.413204 3.607717 6.226476 2.783537 0.000000 4.585105 8.772983 2.131264 4.403992 4.038717 3.457098 2.678961 5.198865 5.745184 4.244601 1.104245 6.221130 5.592650 5.331914 6.441933 7.689229 6.792804 7.765961 2.533473 6.564205 4.066721 1.787368 0.000000 5.697138 9.024545 2.126552 4.139439 4.304147 2.890237 3.258559 5.653614 5.266266 3.197685 1.106379 5.413771 4.542140 6.191004 6.694224 8.077008 7.685393 8.457060 3.603577 6.225852 2.795825 1.792495 1.787611 0.000000 7.578476 6.409043 5.246104 3.400386 4.756855 3.855419 5.664680 5.423123 2.146505 3.412159 6.350028 1.089262 2.162912 6.924773 5.092476 6.265065 7.806640 7.558833 6.741027 2.494004 4.316039 6.448792 7.308416 6.454254 0.000000 8.130140 8.386932 4.683149 3.900513 5.318421 3.382702 5.651702 6.457561 3.414410 2.146983 5.275066 2.164132 1.089152 7.820080 6.604885 7.985236 9.002621 9.080383 6.698639 4.318997 2.500150 5.146452 6.365136 5.156289 2.462879 0.000000 4.524474 2.586675 4.830399 2.799268 2.738411 4.227426 4.133855 2.140116 2.480025 5.123007 6.292640 3.758680 4.909893 3.490699 1.098097 2.171242 3.945170 3.495543 4.838354 1.672726 6.174735 6.824754 6.746126 6.725256 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85921 0.97229 0.85079 1.31973 1.09863 0.98941 0.40789 0.21156 0.34469 1.13246 0.85919 0.97644 0.83969 1.30898 1.08457 1.00401 0.38899 0.24547 0.32917 1.15917 0.83103 0.82548 0.70595 0.98468 0.98021 1.12093 0.06638 0.09079 0.39013 1.17427 0.81375 0.74822 0.45726 0.89347 0.92719 0.81638 -0.09689 -0.06540 0.20461 1.17420 0.81385 0.74208 0.43161 0.91106 0.89659 0.85138 -0.18898 -0.11571 0.22846 1.17431 0.81386 0.75762 0.33952 0.96006 0.80428 0.83485 -0.08068 -0.01197 0.19914 1.17439 0.81395 0.75997 0.56491 0.80584 0.98436 0.79359 0.07767 0.17957 0.21878 1.17436 0.81367 0.75653 0.45247 0.91792 0.90910 0.78263 -0.10802 -0.14351 0.13983 1.17433 0.81396 0.75211 0.53004 0.94903 0.91303 0.77496 0.09530 0.05035 0.23451 1.17430 0.81408 0.74879 0.52018 0.92554 0.92799 0.79742 0.12978 0.06840 0.24462 1.17422 0.81443 0.73429 0.71146 0.88291 0.85556 0.96028 0.15378 0.14819 0.20515 1.17436 0.81409 0.75112 0.53453 0.91355 0.93477 0.77769 -0.00679 0.16288 0.24177 1.17437 0.81413 0.75366 0.52902 0.93518 0.91193 0.77496 0.09963 -0.00826 0.23302 1.17454 0.81366 0.79077 0.38741 0.92655 0.86517 0.71244 0.04765 0.09998 0.15131 1.17431 0.81385 0.74598 0.59021 0.90918 0.92460 0.80620 0.15765 0.15526 0.22073 1.17449 0.81382 0.78902 0.34035 0.92919 0.84283 0.75379 0.07612 0.07185 0.13088 1.17442 0.81393 0.76000 0.53813 0.89740 0.92897 0.78814 0.06737 0.08013 0.21262 1.17446 0.81390 0.76401 0.55714 0.93980 0.89890 0.75814 0.16740 0.03237 0.17307 0.50357 0.17774 0.52032 0.26755 0.51965 0.23617 0.50900 0.24752 0.50826 0.24787 0.50900 0.24746 0.51845 0.24992 0.51847 0.25148 0.51437 0.25998 0.51091 0.23202 0.51137 0.22753 -4.4060 2.9606 1.0290 5.4071 -90.1985 -102.7447 -107.3756 0.6616 5.2935 -0.6286 9.9078 -2.6384 -7.2694 0.6616 5.2935 -0.6286 -42.2839 6.1031 17.3412 -68.2625 59.4732 29.9355 8.4011 1.1093 2.8569 -19.8473 -4134.6592 -1625.8757 -304.8605 177.0131 -23.3153 59.9963 -218.0689 -193.1504 -231.9115 -1061.7210 -835.8372 -337.8211 -79.6193 -26.1954 17.0355 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 0 226.16599999999988 AuxInfo=1/0/N:11,12,13,9,10,18,17,15,7,16,4,8,5,6,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s3;s9;s10s12;s1s8;s8;s2s15;s14;s16s17;s7;s9;s10;s11;s11;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463956 0.000000 4.156472 7.172946 0.000000 4.381657 5.397270 2.302210 0.000000 2.939534 4.904749 2.298533 1.470278 0.000000 4.936985 6.804948 1.409954 1.438720 2.336834 0.000000 2.813791 6.182082 1.383174 2.301488 1.414754 2.273877 0.000000 2.455992 3.681063 3.699146 2.638159 1.456193 3.761300 2.552027 0.000000 5.500017 5.171499 3.628005 1.420390 2.673634 2.447434 3.711631 3.394586 0.000000 6.332547 7.810334 2.541478 2.507546 3.694581 1.408892 3.648148 5.070319 2.877228 0.000000 5.022609 8.593864 1.465059 3.720389 3.716010 2.549470 2.538940 5.052468 4.963590 3.132182 0.000000 6.764993 6.410830 4.175560 2.444385 3.885134 2.782704 4.659317 4.777441 1.411142 2.460866 5.271217 0.000000 7.122439 7.619850 3.764894 2.850126 4.284879 2.408700 4.641055 5.467373 2.471465 1.410701 4.529315 1.422003 0.000000 1.274679 4.190817 4.412162 3.967999 2.572260 4.860295 3.057917 1.517728 4.857743 6.241375 5.543610 6.219947 6.808670 0.000000 3.666179 2.403535 4.776090 3.148332 2.501249 4.503899 3.801485 1.391414 3.339141 5.639001 6.197395 4.729786 5.711239 2.486424 0.000000 4.182247 1.282267 6.152583 4.605272 3.864468 5.960351 5.060306 2.520088 4.682764 7.097671 7.539668 6.038982 7.111736 2.908748 1.464219 0.000000 2.377919 3.633798 5.885037 5.203303 3.912231 6.242286 4.535973 2.581310 5.863236 7.594401 7.025793 7.268131 8.026538 1.487187 2.866470 2.477921 0.000000 3.625312 2.406024 6.588494 5.456450 4.395093 6.686544 5.321634 2.939732 5.808125 7.951187 7.859989 7.207857 8.160681 2.495748 2.530330 1.490580 1.364132 0.000000 2.248751 6.571151 2.161336 3.364915 2.250983 3.304010 1.086194 2.944718 4.758751 4.631080 2.828460 5.743887 5.698481 2.898581 4.298418 5.365273 4.334105 5.334103 0.000000 5.591025 4.282038 4.500191 2.199581 3.039748 3.456285 4.309376 3.278888 1.092948 3.969252 5.902536 2.163961 3.450271 4.741016 2.808996 3.969562 5.503878 5.221279 5.273116 0.000000 6.940137 8.854315 2.871973 3.501295 4.523814 2.192382 4.179491 5.953667 3.972299 1.095110 2.916513 3.457874 2.185654 7.008936 6.633809 8.096499 8.418193 8.875746 5.032186 5.064192 0.000000 5.631545 9.210788 2.123788 4.140224 4.318497 2.878118 3.255885 5.681255 5.250306 3.135560 1.105043 5.380124 4.500125 6.180161 6.811607 8.167944 7.663621 8.501213 3.585660 6.227323 2.720878 0.000000 4.632837 8.807468 2.103594 4.385449 4.017666 3.430418 2.644952 5.175556 5.731079 4.194967 1.100742 6.207558 5.573759 5.367040 6.437312 7.672290 6.813436 7.789498 2.482256 6.580072 4.016004 1.791248 0.000000 5.825327 9.052957 2.124848 4.145705 4.314177 2.889082 3.253321 5.662362 5.278638 3.168094 1.104994 5.422655 4.541994 6.263915 6.699184 8.067250 7.723519 8.483989 3.584643 6.263630 2.758802 1.796509 1.792191 0.000000 7.651101 6.595942 5.269580 3.434706 4.816805 3.877866 5.701982 5.531641 2.168423 3.444938 6.354939 1.095283 2.178271 6.999611 5.251684 6.424421 7.918513 7.697543 6.781339 2.477025 4.353375 6.423318 7.300930 6.474416 0.000000 8.199816 8.561283 4.692367 3.945169 5.378052 3.408244 5.673622 6.557437 3.455335 2.172730 5.251969 2.182594 1.095256 7.902490 6.750459 8.126676 9.113750 9.217391 6.711323 4.339551 2.516163 5.096238 6.336365 5.143890 2.499783 0.000000 4.601824 2.604253 4.854825 2.881981 2.764570 4.285762 4.143114 2.169304 2.670992 5.225143 6.304879 3.970300 5.074985 3.500528 1.092331 2.163493 3.954321 3.491156 4.838640 1.998521 6.272141 6.887906 6.712156 6.689053 4.372409 6.054727 0.000000 2.566400 4.560777 6.527233 6.119952 4.757026 7.047465 5.152533 3.544975 6.871812 8.426871 7.532517 8.265630 8.954362 2.189760 3.959428 3.496159 1.095706 2.163450 4.742670 6.558860 9.185891 8.156816 7.175322 8.271613 8.949590 10.045274 5.048443 0.000000 4.538916 2.631277 7.682455 6.518946 5.489295 7.772226 6.406191 4.033441 6.782960 9.021113 8.942695 8.165476 9.177719 3.509087 3.504372 2.211571 2.164789 1.095970 6.370670 6.110444 9.958753 9.584518 8.840586 9.564544 8.580378 10.219920 4.362345 2.552944 0.000000 0.7421809 0.2831450 0.2078078 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7645 LenP2D= 25615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.52D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.059135654911 -782.138397261815 -0.079261606903 -782.117602553107 0.020794708708 -780.731546359117 1.386056193990 -780.731518056412 0.000028302704 -780.283569474069 0.447948582343 -781.041095988992 -0.757526514923 -771.378362042516 9.662733946476 -779.946779002338 -8.568416959822 -782.297300593077 -2.350521590739 -782.182867970679 0.114432622398 -782.267158156849 -0.084290186170 -782.331581382828 -0.064423225979 -782.346351192128 -0.014769809300 -782.346599868313 -0.000248676185 -782.346704950125 -0.000105081812 -782.346737978804 -0.000033028680 -782.346738739750 -0.000000760945 -782.346739068247 -0.000000328497 -782.346739139493 -0.000000071246 -782.346739147663 -0.000000008170 -782.346739149241 -0.000000001578 -782.346739149377 -0.000000000136 -782.346739149409 -0.000000000033 -782.346739149399 0.000000000010 -782.346739149 25 7.794062367397e+02 -4.201032348853e+03 1.450178531809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73346278e+00 1.16479666e+00 4.04828178e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022150205 0.076915249 0.019009019 0.035771609 -0.076806329 -0.033693597 -0.001575683 0.003257417 0.000592680 -0.006082391 0.005340259 -0.000197211 0.002178280 0.001040727 -0.000343471 0.005703281 0.003017418 0.001022404 -0.007927308 0.002007934 0.000640785 -0.009142529 0.030423398 0.011208285 0.017187899 0.000871701 0.001233866 0.003127983 0.020267239 0.005096380 -0.003824920 0.000780262 -0.000223115 -0.013902060 -0.010429404 -0.003087983 -0.002687197 -0.017984079 -0.004496433 0.028523410 -0.073749114 -0.017277529 0.014737612 -0.034517039 -0.011609086 -0.035231585 0.074159332 0.033143433 -0.010956242 0.026108498 0.010301416 0.010518663 -0.026746907 -0.009206347 -0.002551061 0.000302938 -0.000198969 -0.006401530 -0.004211752 0.000084805 -0.006671143 0.002684104 0.000207916 0.000479666 -0.000404893 -0.000243968 0.002146130 -0.003656948 -0.000700757 0.000407972 -0.000406202 0.000138553 0.000263728 -0.004052616 -0.000939432 -0.004066142 -0.001463932 -0.000684737 0.006872768 0.005097545 -0.000053104 0.001711471 0.001951229 0.000089201 0.003539524 0.000203966 0.000186994 0.076915249 0.020299917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.364206658917 -782.364240132875 -0.000033473958 -782.364238421635 0.000001711240 -782.364240372258 -0.000001950623 -782.364240431220 -0.000000058962 -782.364240578002 -0.000000146782 -782.364240582069 -0.000000004067 -782.364240582182 -0.000000000113 -782.364240582243 -0.000000000061 -782.364240582234 0.000000000009 -782.364240582 10 7.785472689653e+02 -4.174297164148e+03 1.437312045974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773322 -18.756569 -14.075027 -10.007267 -9.988585 -9.959710 -9.952931 -9.951630 -9.948489 -9.935841 -9.933891 -9.926267 -9.924497 -9.922343 -9.917160 -9.916349 -9.916130 -9.911902 -0.963837 -0.941669 -0.929676 -0.788691 -0.777258 -0.751647 -0.713806 -0.692466 -0.673833 -0.651739 -0.629473 -0.582844 -0.574469 -0.550960 -0.538117 -0.513821 -0.481771 -0.464963 -0.443130 -0.441845 -0.438563 -0.433454 -0.416636 -0.413489 -0.402348 -0.392401 -0.387055 -0.376872 -0.369812 -0.366423 -0.363902 -0.350594 -0.349259 -0.343490 -0.327736 -0.311730 -0.307279 -0.285877 -0.262581 -0.244288 -0.221916 -0.217347 -0.205120 -0.193018 -0.152730 -0.070184 -0.052510 -0.031429 -0.026826 0.022872 0.062224 0.064690 0.082135 0.086200 0.098264 0.109033 0.111092 0.118898 0.123284 0.131411 0.140430 0.141065 0.146207 0.152565 0.159585 0.172743 0.177873 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22.690164 22.724454 22.769908 22.787612 31.504479 41.526175 41.562174 29.116890 29.117472 22.045050 15.955375 15.955825 15.957369 15.953157 15.953982 15.953904 15.953506 15.953965 15.953379 15.952702 15.954789 15.952425 15.956206 15.954664 15.955905 2.612295 2.609794 1.842232 1.582908 1.593081 1.556928 1.589534 1.650118 1.671635 1.726291 1.826295 1.558101 1.468455 1.419887 1.545914 1.457017 1.455598 1.429338 1.488136 1.376011 1.088803 1.448796 1.545438 1.227116 1.395357 1.239299 1.350596 1.330880 1.913992 1.304584 1.485948 1.602605 1.740882 1.789941 1.484456 1.375605 1.222959 1.305001 1.640467 1.242560 1.958257 1.694828 2.375008 1.454122 1.953698 1.505684 1.415764 1.922886 1.604159 1.744821 1.260610 1.327420 1.276885 1.884272 1.353403 1.415805 1.486556 1.337784 1.295464 1.291692 1.768373 1.443863 1.149562 1.560489 1.282704 1.070572 1.613774 1.483030 1.412939 1.388525 1.313024 1.605792 1.519340 1.720910 1.454773 1.432495 1.302302 1.622227 1.342316 1.488716 1.876493 1.502377 1.543642 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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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.186633 -0.168980 -0.154735 0.127138 0.255463 0.209009 -0.373035 0.305022 -0.287614 -0.351090 -0.640255 -0.297958 -0.217650 0.030519 -0.497959 0.077661 -0.261098 -0.279201 0.318691 0.212131 0.244178 0.243478 0.243872 0.243536 0.231626 0.230049 0.225654 0.257076 0.261106 0.00000 -9.95971 -9.95293 -9.95163 -9.94849 -9.93584 -9.93389 -9.92627 -9.92450 -9.92234 -9.91716 -9.91635 -9.91613 -9.91190 -0.96384 -0.94167 -0.92968 -0.78869 -0.77726 -0.75165 -0.71381 -0.69247 -0.67383 -0.65174 -0.62947 -0.58284 -0.57447 -0.55096 -0.53812 -0.51382 -0.48177 -0.46496 -0.44313 -0.44185 -0.43856 -0.43345 -0.41664 -0.41349 -0.40235 -0.39240 -0.38706 -0.37687 -0.36981 -0.36642 -0.36390 -0.35059 -0.34926 -0.34349 -0.32774 -0.31173 -0.30728 -0.28588 -0.26258 -0.24429 -0.22192 -0.21735 -0.20512 -0.19302 -0.15273 -0.07018 -0.05251 -0.03143 -0.02683 0.02287 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85912 0.97668 0.87596 1.32498 1.04519 0.98703 0.42599 0.25836 0.33696 1.13258 0.85909 0.98041 0.87208 1.30314 1.04511 0.99469 0.41672 0.27637 0.34216 1.15917 0.83103 0.82652 0.70113 0.98766 0.98304 1.11847 0.06710 0.09057 0.38979 1.17430 0.81379 0.74671 0.48069 0.88504 0.92317 0.81189 -0.10459 -0.07394 0.21103 1.17424 0.81388 0.74081 0.45965 0.90201 0.88753 0.84773 -0.19945 -0.11856 0.23627 1.17432 0.81388 0.75821 0.34042 0.95821 0.80402 0.83570 -0.09297 -0.01500 0.19992 1.17440 0.81397 0.76170 0.55306 0.80731 0.98211 0.79007 0.08716 0.18098 0.20908 1.17441 0.81372 0.75387 0.50075 0.90902 0.87840 0.79265 -0.10553 -0.08167 0.07514 1.17437 0.81400 0.75113 0.56099 0.93896 0.91114 0.76512 0.11520 0.05437 0.23870 1.17433 0.81410 0.74728 0.54053 0.91939 0.92216 0.79148 0.12315 0.06471 0.25127 1.17422 0.81442 0.73545 0.71080 0.88507 0.85179 0.96383 0.15036 0.14356 0.20500 1.17440 0.81413 0.75222 0.53811 0.90359 0.93334 0.76976 -0.01775 0.15673 0.24763 1.17441 0.81415 0.75368 0.54092 0.93173 0.90415 0.76690 0.09830 -0.00121 0.24057 1.17461 0.81370 0.78883 0.41443 0.92366 0.82008 0.72712 0.05340 0.10254 0.14950 1.17435 0.81390 0.74742 0.59589 0.90506 0.89810 0.81835 0.14705 0.17816 0.22041 1.17456 0.81389 0.78733 0.36000 0.92179 0.82267 0.75078 0.03018 0.06743 0.13672 1.17444 0.81397 0.75961 0.55196 0.89725 0.90704 0.79366 0.06351 0.10240 0.20658 1.17449 0.81394 0.76432 0.56759 0.94632 0.87386 0.75901 0.16239 0.05834 0.16365 0.50553 0.18326 0.51688 0.25204 0.51512 0.24474 0.50906 0.24512 0.50993 0.24700 0.50913 0.24586 0.51546 0.25571 0.51543 0.25625 0.51313 0.23471 0.50889 0.23172 0.50878 0.22814 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.222833 -0.222359 -0.154473 0.131911 0.255873 0.223284 -0.359837 0.289239 -0.323982 -0.348405 -0.634507 -0.272167 -0.223612 0.032127 -0.498683 0.134643 -0.270415 -0.283908 0.311208 0.231080 0.240134 0.245825 0.243061 0.245010 0.228836 0.228326 0.252156 0.259392 0.263075 0.00000 -1.94229234e+00 1.25038629e+00 1.91957306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9368 3.1782 0.4879 5.8916 -90.0888 -101.9604 -110.1092 1.6990 5.7429 -3.2755 10.6307 -1.2409 -9.3898 1.6990 5.7429 -3.2755 -48.8866 9.9124 8.9775 -71.4032 66.5602 29.1339 3.0111 -1.2930 -1.8827 -23.1498 -4230.1415 -1580.8325 -358.2815 202.1197 -2.8676 67.1520 -250.0941 -200.8081 -258.2253 -1080.0520 -881.9960 -360.3828 -98.5766 -27.6166 10.7284 0 -782.3642406 7.888E-9 3.616E-5 7.9036423,-0.9225758,-6.9810664,1.2631578,4.2696816,-2.4352422 C01 [X(C15H11N1O2)] -1.9422923 1.2503863 0.1919573 @ 0.000097039 -0.000114562 -0.000055634 -0.000037507 0.000072982 0.000071582 0.000005948 -0.000001950 -0.000058279 0.000033281 -0.000035640 0.000038441 0.000035304 0.000044289 -0.000094563 -0.000062903 0.000018110 0.000027504 -0.000050556 -0.000003312 0.000107717 0.000025237 -0.000022398 0.000007745 -0.000057235 -0.000008587 -0.000003489 -0.000017460 -0.000070638 -0.000010076 0.000028976 -0.000004269 -0.000020349 0.000018932 0.000019168 0.000003621 0.000034347 0.000054707 0.000014171 -0.000046242 0.000037814 0.000031391 0.000007751 -0.000007165 0.000018903 0.000004041 -0.000005985 -0.000096825 -0.000000002 0.000004544 -0.000019042 -0.000019217 -0.000000027 0.000036497 0.000000620 -0.000022327 -0.000005664 -0.000021004 0.000014487 -0.000003746 0.000026940 -0.000012067 0.000002057 0.000002442 -0.000003052 0.000004345 -0.000005015 0.000006626 0.000007340 -0.000009333 0.000012585 -0.000002789 -0.000002612 0.000013916 0.000000361 0.000011021 0.000005814 0.000002872 0.000020079 0.000020711 0.000010200 -0.000001109 -0.000018370 -0.000012097 -0.000021763 0.000004595 -0.000002197 226.16599999999988 AuxInfo=1/0/N:11,12,13,9,10,18,17,15,7,16,4,8,5,6,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s3;s9;s10s12;s1s8;s8;s2s15;s14;s16s17;s7;s9;s10;s11;s11;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000267193 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:11,12,13,9,10,18,17,15,7,16,4,8,5,6,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s3;s9;s10s12;s1s8;s8;s2s15;s14;s16s17;s7;s9;s10;s11;s11;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31019.inp" -scrdir="/scratch/" chk=000267193-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 000267193 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000104 0.000043 0.025133 0.007349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.469982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.0736068287 202 476 202 62 62 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 29 29 29 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 0 226.16599999999988 AuxInfo=1/0/N:11,12,13,9,10,18,17,15,7,16,4,8,5,6,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s3;s9;s10s12;s1s8;s8;s2s15;s14;s16s17;s7;s9;s10;s11;s11;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463956 0.000000 4.156472 7.172946 0.000000 4.381656 5.397270 2.302211 0.000000 2.939533 4.904748 2.298533 1.470278 0.000000 4.936985 6.804948 1.409955 1.438721 2.336834 0.000000 2.813789 6.182082 1.383175 2.301488 1.414754 2.273877 0.000000 2.455991 3.681063 3.699147 2.638160 1.456193 3.761300 2.552027 0.000000 5.500017 5.171499 3.628006 1.420389 2.673635 2.447434 3.711632 3.394587 0.000000 6.332546 7.810334 2.541479 2.507546 3.694581 1.408892 3.648148 5.070320 2.877228 0.000000 5.022608 8.593864 1.465059 3.720390 3.716010 2.549470 2.538940 5.052469 4.963590 3.132182 0.000000 6.764993 6.410829 4.175561 2.444385 3.885134 2.782704 4.659317 4.777441 1.411142 2.460866 5.271217 0.000000 7.122439 7.619849 3.764895 2.850126 4.284879 2.408701 4.641055 5.467374 2.471465 1.410701 4.529316 1.422003 0.000000 1.274678 4.190817 4.412162 3.967999 2.572260 4.860295 3.057916 1.517728 4.857743 6.241375 5.543610 6.219947 6.808671 0.000000 3.666179 2.403535 4.776090 3.148332 2.501248 4.503899 3.801485 1.391415 3.339141 5.639001 6.197395 4.729785 5.711238 2.486425 0.000000 4.182247 1.282267 6.152584 4.605272 3.864468 5.960352 5.060306 2.520088 4.682765 7.097672 7.539669 6.038982 7.111736 2.908749 1.464220 0.000000 2.377919 3.633799 5.885037 5.203303 3.912230 6.242285 4.535972 2.581309 5.863236 7.594400 7.025793 7.268131 8.026538 1.487187 2.866470 2.477920 0.000000 3.625312 2.406024 6.588494 5.456450 4.395093 6.686544 5.321634 2.939732 5.808125 7.951187 7.859989 7.207856 8.160681 2.495748 2.530331 1.490579 1.364132 0.000000 2.248750 6.571151 2.161336 3.364915 2.250983 3.304010 1.086194 2.944718 4.758751 4.631080 2.828460 5.743887 5.698482 2.898580 4.298418 5.365273 4.334105 5.334103 0.000000 5.591024 4.282037 4.500191 2.199580 3.039747 3.456285 4.309376 3.278888 1.092947 3.969252 5.902536 2.163960 3.450271 4.741016 2.808996 3.969562 5.503877 5.221278 5.273115 0.000000 6.940136 8.854315 2.871973 3.501295 4.523814 2.192382 4.179492 5.953667 3.972299 1.095110 2.916514 3.457874 2.185655 7.008937 6.633809 8.096500 8.418193 8.875746 5.032187 5.064191 0.000000 5.631545 9.210788 2.123789 4.140225 4.318498 2.878119 3.255886 5.681256 5.250307 3.135560 1.105043 5.380125 4.500126 6.180161 6.811607 8.167944 7.663621 8.501213 3.585661 6.227323 2.720879 0.000000 4.632837 8.807468 2.103594 4.385449 4.017667 3.430418 2.644952 5.175556 5.731079 4.194967 1.100742 6.207559 5.573760 5.367039 6.437313 7.672291 6.813435 7.789498 2.482256 6.580072 4.016005 1.791249 0.000000 5.825327 9.052956 2.124848 4.145706 4.314178 2.889081 3.253322 5.662362 5.278638 3.168094 1.104994 5.422655 4.541995 6.263915 6.699184 8.067251 7.723519 8.483989 3.584644 6.263630 2.758802 1.796509 1.792191 0.000000 7.651101 6.595941 5.269580 3.434706 4.816805 3.877866 5.701982 5.531641 2.168423 3.444938 6.354939 1.095283 2.178271 6.999611 5.251683 6.424421 7.918512 7.697542 6.781339 2.477025 4.353375 6.423318 7.300930 6.474417 0.000000 8.199815 8.561282 4.692367 3.945169 5.378052 3.408244 5.673622 6.557437 3.455334 2.172729 5.251969 2.182594 1.095255 7.902489 6.750458 8.126676 9.113749 9.217390 6.711323 4.339551 2.516162 5.096238 6.336364 5.143890 2.499783 0.000000 4.601824 2.604253 4.854826 2.881981 2.764570 4.285762 4.143114 2.169303 2.670993 5.225143 6.304879 3.970300 5.074985 3.500528 1.092330 2.163494 3.954321 3.491156 4.838640 1.998521 6.272142 6.887906 6.712156 6.689053 4.372409 6.054727 0.000000 2.566400 4.560778 6.527233 6.119952 4.757026 7.047465 5.152533 3.544975 6.871813 8.426871 7.532517 8.265630 8.954362 2.189761 3.959429 3.496159 1.095707 2.163451 4.742669 6.558859 9.185891 8.156816 7.175322 8.271613 8.949589 10.045273 5.048443 0.000000 4.538916 2.631277 7.682455 6.518946 5.489295 7.772226 6.406191 4.033441 6.782960 9.021113 8.942695 8.165476 9.177719 3.509088 3.504372 2.211571 2.164789 1.095970 6.370670 6.110444 9.958754 9.584518 8.840586 9.564544 8.580378 10.219920 4.362344 2.552944 0.000000 C15H11NO2 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 0 226.16599999999988 AuxInfo=1/0/N:11,12,13,9,10,18,17,15,7,16,4,8,5,6,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:29O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s4;s6;s3;s9;s10s12;s1s8;s8;s2s15;s14;s16s17;s7;s9;s10;s11;s11;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7421809 0.2831450 0.2078078 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= 8515 NPrTT= 44367 LenC2= 7645 LenP2D= 25615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.52D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.083879529175 -782.076727472886 0.007152056289 -780.414706264663 1.662021208223 -782.194563512694 -1.779857248031 -782.201621880733 -0.007058368039 -782.255534566503 -0.053912685770 -782.334202399860 -0.078667833357 -782.361990304715 -0.027787904855 -782.363582769932 -0.001592465217 -782.364233442452 -0.000650672520 -782.364269942410 -0.000036499957 -782.364276688898 -0.000006746489 -782.364240742274 0.000035946624 -782.364196394809 0.000044347465 -782.364239499297 -0.000043104488 -782.364242796260 -0.000003296963 -782.364242825650 -0.000000029390 -782.364242854919 -0.000000029268 -782.364242857285 -0.000000002366 -782.364242857381 -0.000000000095 -782.364242857412 -0.000000000031 -782.364242857434 -0.000000000022 -782.364242857 22 7.785472294671e+02 -4.174297081584e+03 1.437312002430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388101. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.64D-15 1.11D-09 XBig12= 2.92D+03 4.89D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.64D-15 1.11D-09 XBig12= 5.49D+02 3.17D+00. 87 vectors produced by pass 2 Test12= 9.64D-15 1.11D-09 XBig12= 3.42D+00 1.92D-01. 87 vectors produced by pass 3 Test12= 9.64D-15 1.11D-09 XBig12= 2.51D-03 5.13D-03. 72 vectors produced by pass 4 Test12= 9.64D-15 1.11D-09 XBig12= 4.75D-07 5.22D-05. 16 vectors produced by pass 5 Test12= 9.64D-15 1.11D-09 XBig12= 5.70D-11 7.63D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.11D-09 XBig12= 7.97D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.747 19.094 215.572 -3.471 -2.042 75.095 807.608 253.549 682.558 -32.964 -35.255 122.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1916.500S Fri Mar 2 20:56:49 2018 -18.77333 -18.75657 -14.07502 -10.00727 -9.98858 -9.95971 -9.95293 -9.95163 -9.94849 -9.93584 -9.93389 -9.92627 -9.92450 -9.92235 -9.91716 -9.91635 -9.91614 -9.91191 -0.96384 -0.94167 -0.92967 -0.78869 -0.77726 -0.75165 -0.71381 -0.69247 -0.67383 -0.65174 -0.62947 -0.58284 -0.57447 -0.55096 -0.53812 -0.51382 -0.48177 -0.46496 -0.44313 -0.44184 -0.43856 -0.43345 -0.41664 -0.41349 -0.40235 -0.39240 -0.38706 -0.37687 -0.36981 -0.36642 -0.36390 -0.35060 -0.34926 -0.34349 -0.32774 -0.31173 -0.30728 -0.28588 -0.26258 -0.24429 -0.22192 -0.21734 -0.20512 -0.19302 -0.15273 -0.07018 -0.05251 -0.03143 -0.02683 0.02288 0.06225 0.06469 0.08213 0.08620 0.09827 0.10904 0.11109 0.11890 0.12329 0.13141 0.14044 0.14107 0.14622 0.15256 0.15959 0.17274 0.17787 0.18933 0.19647 0.20177 0.20874 0.21809 0.22830 0.23687 0.24151 0.24788 0.25560 0.26153 0.26833 0.27969 0.29193 0.29852 0.30702 0.30906 0.31341 0.32441 0.32784 0.33265 0.33865 0.34575 0.34894 0.35078 0.35816 0.36046 0.37097 0.37930 0.38348 0.39032 0.39536 0.40237 0.40629 0.41468 0.42401 0.42985 0.43052 0.44037 0.45023 0.45816 0.46884 0.48976 0.49351 0.50692 0.51193 0.51501 0.52925 0.54686 0.57171 0.58298 0.59682 0.61233 0.62190 0.63115 0.63644 0.64899 0.68314 0.69397 0.70581 0.72247 0.74711 0.76137 0.76567 0.78890 0.80065 0.82962 0.84828 0.85803 0.88483 0.91370 0.93774 0.94214 0.95661 0.96242 0.97901 0.99131 1.00684 1.02043 1.03993 1.04311 1.06625 1.07471 1.09080 1.11571 1.12775 1.14687 1.16637 1.17760 1.22222 1.24841 1.29497 1.31959 1.32644 1.39496 1.45410 1.49933 1.64241 1.72794 22.24576 22.43079 22.49184 22.51506 22.52594 22.55738 22.56819 22.58958 22.60655 22.66285 22.67104 22.69016 22.72445 22.76991 22.78761 31.50449 41.52617 41.56217 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.222811 -0.222365 -0.154582 0.131842 0.255742 0.223444 -0.359571 0.289334 -0.323976 -0.348431 -0.634487 -0.272184 -0.223608 0.032039 -0.498728 0.134630 -0.270433 -0.283914 0.311154 0.231064 0.240147 0.245821 0.243043 0.245010 0.228848 0.228331 0.252166 0.259396 0.263078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.222811 -0.222365 -0.154582 0.131842 0.255742 0.223444 -0.048417 0.289334 -0.092912 -0.108284 0.099388 -0.043336 0.004723 0.032039 -0.246562 0.134630 -0.011037 -0.020836 0.00000 1.96593963e+00 1.22688239e+00 4.89132339e-02 3.23747351e+02 1.90941428e+01 2.15571832e+02 -3.47115057e+00 -2.04195057e+00 7.50951129e+01 -6.6619 -0.0003 -0.0002 -0.0001 4.7265 9.0935 32.5506 59.3576 85.0623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5102 59.3559 85.0613 104.8972 118.4790 142.6388 184.3456 216.1997 232.3256 254.2057 270.1066 285.0476 331.0933 404.9741 424.0242 445.0263 454.9763 491.9114 532.9731 553.3933 574.1063 583.3871 598.2321 628.1570 659.2121 727.8880 750.4642 752.9842 764.4492 776.6050 779.2654 825.6869 838.3133 853.8482 858.7907 893.2724 926.1088 936.8008 977.8058 996.4519 1023.1717 1037.0762 1068.5676 1092.6390 1120.8866 1133.9523 1138.5149 1172.8383 1190.4672 1225.0540 1260.4458 1284.7785 1301.8766 1332.7879 1355.6284 1361.2493 1386.0879 1409.3391 1434.4373 1467.4782 1468.4822 1469.1226 1486.9703 1499.1389 1530.4216 1548.8104 1573.8402 1583.4695 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