Gaussian 09 GINC-KIMIK2026 CBGUSER 000218119 EM64L-G09RevD.01 29-Nov-2017 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 213.0856609999999 0 1 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,10,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,14.1,15.4/rA:31P4OOO1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s7;s10;s10;s11;s12;s13s14;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20065.inp" -scrdir="/scratch/" chk=000218119.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 000218119 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 31 16 16 16 14 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 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 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 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 30 31 6 24 7 8 9 10 16 17 18 19 20 21 22 23 11 12 13 25 14 26 15 27 15 28 29 1.6649 1.6569 1.4728 1.7133 0.9849 0.9911 1.51 1.0371 1.5554 1.5392 1.5376 1.5021 1.1099 1.1173 1.0984 1.0946 1.0961 1.0978 1.0952 1.0991 1.4044 1.4044 1.3968 1.0893 1.3973 1.0878 1.3986 1.0889 1.3982 1.0886 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 7 7 8 6 6 6 10 10 16 6 6 6 18 18 19 6 6 6 21 21 22 7 7 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 30 31 6 24 24 7 8 9 8 9 9 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 94.4347 113.9734 105.2974 118.9481 102.706 118.1536 117.6342 116.7366 120.2121 117.3384 113.1812 107.3185 106.3129 111.3425 111.019 111.0417 109.6914 113.3619 109.0852 109.8304 110.2428 109.229 104.7369 110.7383 112.2609 111.7226 106.8329 106.9505 108.0627 110.7393 112.4318 112.6822 107.0025 105.8878 107.7188 120.2386 120.4091 119.3418 120.2118 119.8718 119.9149 120.2064 119.9793 119.814 120.2694 119.7989 119.9313 120.2647 119.8124 119.9227 119.7034 120.1357 120.1604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 24 24 24 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 16 16 17 17 7 7 12 12 7 7 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 30 30 30 31 31 31 6 24 6 24 6 24 7 8 9 7 8 9 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 156.5194 32.0622 -99.0075 -34.1212 86.4506 -140.9044 154.6192 -60.9091 -107.1103 37.3613 26.0003 170.4719 -69.2463 171.89 52.4643 144.916 26.0522 -93.3734 -172.8895 -49.6412 64.6213 -57.1037 66.1447 -179.5929 65.2118 -171.5398 -57.2774 176.4506 -64.2371 57.3448 60.0443 179.3566 -59.0615 -63.0519 56.2603 177.8423 170.3379 50.6955 -71.2691 -70.1405 170.2171 48.2524 52.9423 -66.7001 171.3353 -88.457 92.7349 148.9333 -29.8747 34.365 -144.443 -179.3713 0.1764 -0.5505 178.9971 179.3306 -0.4658 0.5119 -179.2845 0.1929 179.9711 -179.3545 0.4236 -0.1154 -179.9515 179.6813 -0.1547 0.2078 179.9332 -179.5701 0.1553 -0.2465 -179.9718 179.5894 -0.1359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39702 LenC2= 7293 LenP2D= 23832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.01D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00240 0.00288 0.00306 0.00410 0.00441 0.00784 0.01172 0.01585 0.01970 0.02077 0.02097 0.02100 0.02110 0.02113 0.02115 0.02124 0.02143 0.04042 0.04433 0.05390 0.05450 0.05586 0.05605 0.05654 0.06383 0.06667 0.08541 0.09777 0.12188 0.12778 0.13183 0.14805 0.15588 0.15907 0.15955 0.15986 0.15998 0.16000 0.16001 0.16002 0.16009 0.16043 0.16049 0.16129 0.16219 0.16418 0.16903 0.19860 0.21986 0.22008 0.23063 0.23415 0.24196 0.24906 0.27089 0.28615 0.29142 0.29606 0.31921 0.32186 0.32817 0.33306 0.33696 0.33932 0.34116 0.34192 0.34244 0.34383 0.34595 0.34867 0.34958 0.35013 0.35093 0.35274 0.35517 0.40350 0.41628 0.41646 0.42090 0.45180 0.45796 0.45988 0.47963 0.49986 0.50794 0.68525 RFO step: Lambda=-5.31287164D-07. 1 2 3 0.00165046 0.00000257 0.00000000 0.00000239 0.00000078 0.00000078 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 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.31415 3.25402 3.00867 3.21473 1.87317 1.87154 2.83483 1.93104 2.97562 2.92209 2.92742 2.87487 2.09164 2.09390 2.08297 2.09050 2.08983 2.08591 2.08777 2.08641 2.68409 2.68378 2.66979 2.07273 2.67056 2.07352 2.67285 2.07104 2.67218 2.07122 2.07076 1.66721 1.93943 1.95091 2.13215 1.70707 2.02877 1.96863 1.98396 2.20106 2.02491 2.05349 1.88537 1.84256 1.92360 1.93752 1.94778 1.92379 2.02092 1.86362 1.86726 1.92205 1.90266 1.88215 1.91917 1.93000 1.94121 1.88223 1.89039 1.89939 1.92851 1.91794 1.93151 1.89493 1.90005 1.89004 2.10800 2.11257 2.06251 2.11195 2.08087 2.09032 2.11278 2.08317 2.08718 2.09745 2.09099 2.09472 2.09651 2.09202 2.09462 2.08507 2.09917 2.09891 2.63597 0.40824 -1.88972 -0.67508 1.40605 -2.64597 1.94867 -1.28817 -2.60362 0.44272 -0.30313 2.74321 -0.97102 -3.04486 1.16112 2.26722 0.19338 -1.88383 -3.11681 -0.96985 1.04174 -1.10444 1.04252 3.05411 1.04917 -3.08705 -1.07547 -3.14004 -1.06333 1.04919 1.10435 -3.10213 -0.98961 -1.06296 1.01376 3.12627 3.10852 1.01779 -1.06877 -1.07981 3.11264 1.02608 1.08156 -1.00917 -3.09573 -1.58023 1.57742 2.58705 -0.53849 0.52540 -2.60014 -3.13966 -0.00709 -0.01367 3.11889 3.13989 0.00957 0.01395 -3.11637 0.00433 3.13837 -3.12818 0.00586 -0.00488 -3.13780 3.12541 -0.00751 0.00507 3.13677 -3.12895 0.00275 -0.00480 -3.13651 3.12811 -0.00359 -0.00002 -0.00007 0.00019 -0.00006 0.00005 -0.00001 0.00013 -0.00004 -0.00002 0.00002 0.00007 0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00011 -0.00003 -0.00009 -0.00008 0.00002 0.00007 -0.00008 0.00007 0.00018 -0.00006 -0.00012 0.00006 -0.00003 0.00002 -0.00003 -0.00002 0.00001 -0.00010 0.00003 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 -0.00003 -0.00003 -0.00002 0.00005 -0.00007 -0.00006 0.00005 0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00004 0.00004 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00010 -0.00021 -0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00006 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00011 -0.00021 0.00018 0.00013 -0.00022 0.00021 -0.00006 -0.00022 0.00010 -0.00004 0.00008 0.00006 0.00002 0.00004 0.00004 -0.00012 -0.00003 0.00006 0.00005 -0.00003 0.00001 0.00000 -0.00009 0.00003 -0.00006 0.00006 0.00001 -0.00004 0.00000 -0.00006 0.00007 0.00009 -0.00002 -0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 -0.00034 -0.00060 0.00160 0.00131 0.00148 -0.00230 -0.00038 -0.00248 -0.00055 -0.00236 -0.00044 0.00097 0.00088 0.00088 -0.00098 -0.00107 -0.00107 0.00023 0.00031 0.00022 0.00032 0.00040 0.00031 0.00022 0.00030 0.00021 0.00017 0.00017 0.00017 0.00007 0.00006 0.00006 0.00022 0.00021 0.00021 0.00048 0.00049 0.00048 0.00050 0.00052 0.00051 0.00044 0.00046 0.00045 0.00023 0.00015 0.00013 0.00004 0.00023 0.00015 -0.00002 -0.00005 0.00006 0.00003 0.00003 0.00001 -0.00005 -0.00007 -0.00002 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00013 0.00049 -0.00030 0.00010 0.00001 0.00016 -0.00005 -0.00005 0.00013 0.00016 0.00001 -0.00002 -0.00011 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00008 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 -0.00005 -0.00002 -0.00005 -0.00003 -0.00003 0.00070 -0.00035 -0.00046 -0.00023 0.00041 0.00004 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-0.00046 -0.00021 -0.00021 -0.00028 -0.00056 -0.00055 -0.00063 0.00012 0.00013 0.00005 0.00142 0.00147 0.00156 0.00200 0.00206 0.00214 0.00130 0.00135 0.00143 0.00016 -0.00024 -0.00019 -0.00059 -0.00028 -0.00068 -0.00005 0.00000 0.00033 0.00039 0.00003 0.00025 -0.00036 -0.00014 -0.00008 -0.00007 -0.00014 -0.00013 0.00014 0.00019 -0.00008 -0.00003 -0.00014 0.00000 -0.00015 -0.00001 0.00012 -0.00003 0.00006 -0.00008 3.31427 3.25400 3.00895 3.21442 1.87325 1.87156 2.83505 1.93099 2.97558 2.92215 2.92755 2.87489 2.09162 2.09381 2.08293 2.09046 2.08981 2.08589 2.08772 2.08634 2.68407 2.68375 2.66978 2.07271 2.67053 2.07349 2.67281 2.07102 2.67215 2.07120 2.07074 1.66780 1.93887 1.95063 2.13205 1.70726 2.02902 1.96802 1.98384 2.20140 2.02490 2.05328 1.88577 1.84260 1.92396 1.93723 1.94753 1.92357 2.02062 1.86386 1.86721 1.92237 1.90244 1.88218 1.91925 1.92998 1.94119 1.88221 1.89042 1.89935 1.92858 1.91780 1.93152 1.89493 1.90012 1.89004 2.10791 2.11266 2.06251 2.11195 2.08083 2.09037 2.11278 2.08319 2.08716 2.09746 2.09101 2.09469 2.09652 2.09201 2.09462 2.08506 2.09916 2.09892 2.63179 0.40407 -1.89349 -0.67216 1.40867 -2.64291 1.94535 -1.29010 -2.60627 0.44147 -0.30560 2.74213 -0.97049 -3.04421 1.16182 2.26632 0.19260 -1.88455 -3.11723 -0.96987 1.04184 -1.10474 1.04262 3.05433 1.04819 -3.08764 -1.07593 -3.14025 -1.06353 1.04891 1.10379 -3.10268 -0.99024 -1.06284 1.01388 3.12632 3.10994 1.01926 -1.06721 -1.07781 3.11470 1.02823 1.08286 -1.00782 -3.09429 -1.58008 1.57718 2.58685 -0.53908 0.52512 -2.60081 -3.13971 -0.00709 -0.01334 3.11928 3.13992 0.00982 0.01359 -3.11650 0.00425 3.13830 -3.12832 0.00573 -0.00474 -3.13761 3.12533 -0.00754 0.00493 3.13677 -3.12910 0.00274 -0.00469 -3.13653 3.12817 -0.00368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000039 0.008041 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.562058e-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 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 2 3 4 5 30 31 6 24 7 8 9 10 16 17 18 19 20 21 22 23 11 12 13 25 14 26 15 27 15 28 29 1.7538 1.722 1.5921 1.7012 0.9912 0.9904 1.5001 1.0219 1.5746 1.5463 1.5491 1.5213 1.1069 1.108 1.1023 1.1062 1.1059 1.1038 1.1048 1.1041 1.4204 1.4202 1.4128 1.0968 1.4132 1.0973 1.4144 1.0959 1.4141 1.096 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 7 7 8 6 6 6 10 10 16 6 6 6 18 18 19 6 6 6 21 21 22 7 7 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 30 31 6 24 24 7 8 9 8 9 9 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 95.5239 111.1214 111.7789 122.1633 97.808 116.2401 112.7943 113.6725 126.1114 116.019 117.6565 108.0236 105.5709 110.2142 111.0116 111.5993 110.2252 115.7903 106.7776 106.9859 110.1254 109.0145 107.8391 109.9606 110.581 111.2233 107.8437 108.3113 108.8267 110.4957 109.8901 110.6672 108.5717 108.8647 108.2916 120.7794 121.0411 118.1734 121.006 119.2252 119.7667 121.0534 119.3566 119.5868 120.1752 119.8048 120.0186 120.1211 119.864 120.013 119.4655 120.2734 120.2586 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 24 24 24 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 16 16 17 17 7 7 12 12 7 7 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 30 30 30 31 31 31 6 24 6 24 6 24 7 8 9 7 8 9 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 151.0298 23.3902 -108.273 -38.6794 80.5608 -151.6031 111.6507 -73.8069 -149.1763 25.3662 -17.3679 157.1745 -55.6353 -174.4575 66.5273 129.902 11.0798 -107.9354 -178.58 -55.5681 59.6872 -63.2796 59.7323 174.9876 60.1129 -176.8752 -61.6198 -179.9109 -60.924 60.1142 63.2744 -177.7387 -56.7005 -60.9029 58.0839 179.1221 178.105 58.3148 -61.236 -61.8688 178.3411 58.7903 61.9689 -57.8213 -177.3721 -90.5407 90.3794 148.2269 -30.8531 30.1031 -148.9769 -179.889 -0.4064 -0.7832 178.6993 179.9024 0.5486 0.7991 -178.5547 0.2482 179.8153 -179.2316 0.3355 -0.2795 -179.7829 179.0729 -0.4305 0.2906 179.7239 -179.2755 0.1578 -0.2752 -179.7086 179.2275 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 213.0856609999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,10,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,14.1,15.4/rA:31P4OOO1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s7;s10;s10;s11;s12;s13s14;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.664910 0.000000 1.656948 2.438035 0.000000 1.472831 2.633214 2.697611 0.000000 1.713261 2.685573 2.632397 2.736002 0.000000 2.796211 4.068149 3.688895 3.221699 1.509966 0.000000 3.297991 4.408042 4.628917 3.161667 2.469344 1.555429 0.000000 4.070543 5.083041 4.738115 4.719293 2.440218 1.539178 2.550654 0.000000 3.202216 4.776095 3.614926 3.361149 2.516789 1.537617 2.549718 2.515602 0.000000 4.725272 5.907276 5.942252 4.415335 3.832434 2.555135 1.502126 3.020056 3.099789 0.000000 5.301885 6.667421 6.380193 4.703858 4.702793 3.377116 2.520602 4.020736 3.286968 1.404385 0.000000 5.784057 6.782913 7.012936 5.646024 4.637670 3.417374 2.522734 3.276987 4.186039 1.404365 2.424341 0.000000 6.693149 8.053421 7.726050 6.080711 6.013398 4.613838 3.804620 4.967924 4.446990 2.428521 1.396843 2.795513 0.000000 7.080746 8.149452 8.255600 6.834258 5.963280 4.643913 3.806384 4.390004 5.146340 2.428808 2.795599 1.397269 2.418541 0.000000 7.474575 8.712629 8.571612 7.022794 6.552350 5.138600 4.310608 5.125018 5.257768 2.808543 2.424240 2.424203 1.398642 1.398238 0.000000 3.508719 4.217508 4.976207 3.542566 2.612741 2.186332 1.109856 2.836953 3.498581 2.154488 3.383261 2.666150 4.541538 4.037328 4.806107 0.000000 2.940989 4.103446 4.365175 2.348363 2.750848 2.201562 1.117315 3.517389 2.777829 2.147157 2.667333 3.364559 4.031084 4.521857 4.791431 1.763822 0.000000 4.943342 6.065797 5.638094 5.372359 3.414710 2.184722 2.802542 1.098447 2.790575 2.680369 3.552227 2.705165 4.252129 3.577525 4.265474 3.223953 3.820980 0.000000 4.328942 5.308269 4.614871 5.184469 2.739493 2.200826 3.519163 1.094582 2.757430 4.030024 4.882464 4.304700 5.790844 5.314801 5.980773 3.837037 4.373783 1.760979 0.000000 4.360088 5.053126 5.185021 5.093580 2.675176 2.195290 2.808654 1.096089 3.484968 3.356881 4.583720 3.300638 5.497514 4.487385 5.461212 2.650626 3.833844 1.763529 1.772995 0.000000 4.267809 5.831668 4.693471 4.275057 3.465398 2.182867 2.885010 2.709054 1.097795 2.868335 2.793714 3.840301 3.715421 4.553762 4.504302 3.903586 3.248181 2.532067 2.995592 3.744504 0.000000 3.367917 4.873788 3.265542 3.827880 2.733943 2.202023 3.514110 2.843557 1.095201 4.139857 4.338145 5.118708 5.420313 6.062359 6.194696 4.345763 3.747455 3.251461 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 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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 0.74216 1.22745 0.95210 1.02925 1.03327 0.12360 1.83081 1.83460 1.82961 0.16506 0.16471 0.16573 0.57793 0.60669 0.55919 0.24293 0.22569 0.29240 1.13225 0.85961 0.92739 0.93657 1.18575 1.27565 1.02365 0.51259 0.55289 0.30223 1.13225 0.85960 0.92823 0.94086 1.02338 1.29085 1.16833 0.29701 0.55617 0.49553 1.13251 0.85917 0.95435 0.99127 1.17864 1.05357 1.17625 0.44324 0.34509 0.47876 1.15928 0.83109 0.80638 0.86722 0.92986 0.94515 1.20064 0.21059 0.26785 0.55188 1.17449 0.81402 0.74012 0.45520 0.73954 0.89430 0.87814 -0.02390 -0.01782 -0.01117 1.17424 0.81406 0.71809 0.71902 0.87329 0.93566 0.87909 0.06919 0.28940 0.16741 1.17421 0.81423 0.72373 0.71484 0.93312 0.86861 0.92787 0.25036 0.14910 0.22681 1.17421 0.81424 0.72356 0.70648 0.93574 0.91629 0.87985 0.22299 0.20607 0.16556 1.17437 0.81392 0.75683 0.37570 0.91251 0.88370 0.80028 -0.15870 -0.13657 0.08930 1.17436 0.81400 0.75296 0.53771 0.93201 0.89364 0.80495 0.08261 0.18657 0.21436 1.17436 0.81401 0.75284 0.53120 0.92675 0.89241 0.81220 0.05265 0.20424 0.24423 1.17438 0.81410 0.75511 0.51467 0.92577 0.89502 0.80165 0.00559 0.13901 0.22398 1.17438 0.81411 0.75504 0.51245 0.92974 0.89186 0.80080 0.05604 0.12286 0.19185 1.17438 0.81415 0.75469 0.52143 0.94097 0.87996 0.80233 0.14536 0.03515 0.17716 0.51096 0.26681 0.50422 0.21796 0.51083 0.22936 0.51496 0.26382 0.51330 0.25960 0.51316 0.24466 0.51289 0.25194 0.51142 0.24243 0.48254 0.17309 0.51934 0.23224 0.52105 0.23668 0.51984 0.25133 0.52012 0.25228 0.51998 0.24813 0.46929 0.13686 0.46449 0.13402 0.3630 2.3334 -0.3172 2.3827 -86.1747 -98.5787 -95.2158 1.3567 -4.3791 -1.9504 7.1483 -5.2556 -1.8928 1.3567 -4.3791 -1.9504 -46.9223 31.0628 -28.5942 -40.9536 -9.5311 -6.7700 -5.7286 4.0328 4.6496 16.2155 -4040.6600 -731.7152 -494.7410 -61.7549 -28.3957 136.9522 -16.3121 -123.5102 14.4252 -889.4728 -836.4933 -201.8943 -22.0577 3.2264 8.7610 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 0 213.0856609999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,10,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,14.1,15.4/rA:31P4OOO1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s7;s10;s10;s11;s12;s13s14;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753774 0.000000 1.721956 2.573374 0.000000 1.592119 2.760958 2.901520 0.000000 1.701160 2.860689 2.579728 2.797102 0.000000 2.855235 4.006112 3.984722 3.320147 1.500130 0.000000 3.278316 3.931754 4.802247 3.418240 2.488292 1.574632 0.000000 4.086091 5.038569 4.875498 4.815413 2.426266 1.546301 2.572271 0.000000 3.411725 4.929984 4.385199 3.324250 2.501224 1.549123 2.583627 2.539108 0.000000 4.737835 5.401381 6.260444 4.608173 3.887383 2.622659 1.521316 3.157739 3.140490 0.000000 5.343937 6.166840 6.903045 4.788505 4.755103 3.483654 2.557997 4.230196 3.393053 1.420360 0.000000 5.815226 6.299448 7.245818 5.910766 4.740285 3.485650 2.561163 3.408077 4.195632 1.420194 2.437040 0.000000 6.754616 7.547919 8.297001 6.163146 6.092094 4.737123 3.860735 5.219914 4.547795 2.465925 1.412791 2.819008 0.000000 7.134743 7.657516 8.585465 7.073058 6.081047 4.739144 3.863561 4.577910 5.176095 2.466711 2.820139 1.413198 2.442899 0.000000 7.543032 8.209116 9.054345 7.185342 6.661567 5.259341 4.376722 5.368876 5.326671 2.855415 2.450585 2.449967 1.414409 1.414056 0.000000 3.441736 3.629747 4.887023 3.926302 2.647633 2.170433 1.106851 2.767689 3.509852 2.167551 3.411329 2.707388 4.591567 4.095261 4.869707 0.000000 2.853081 3.488742 4.531449 2.593333 2.685759 2.174084 1.108042 3.502903 2.800085 2.154199 2.680006 3.405766 4.068392 4.580989 4.849960 1.790056 0.000000 4.980677 5.951231 5.889312 5.479716 3.400411 2.183967 2.837318 1.102259 2.786407 2.846944 3.817134 2.837104 4.567309 3.785064 4.557316 3.168970 3.843902 0.000000 4.342014 5.446594 4.757187 5.174270 2.678023 2.194875 3.538982 1.106245 2.774576 4.177607 5.116364 4.454424 6.082431 5.536213 6.267272 3.769361 4.343883 1.784947 0.000000 4.291077 4.871765 5.051860 5.237508 2.680615 2.202753 2.804608 1.105891 3.511921 3.479836 4.758835 3.460533 5.729928 4.705341 5.712262 2.543655 3.785286 1.789951 1.798990 0.000000 4.433748 5.857227 5.485607 4.197456 3.461512 2.194453 2.848081 2.804652 1.103815 2.825981 2.833086 3.763790 3.757679 4.503110 4.503585 3.847388 3.198909 2.598724 3.144852 3.823254 0.000000 3.707855 5.340617 4.247544 3.820135 2.737620 2.187444 3.540726 2.761974 1.104800 4.159545 4.445327 5.077879 5.513654 6.036797 6.228429 4.337418 3.793905 3.113924 2.536800 3.781140 1.793262 0.000000 3.087668 4.654446 4.174293 2.533891 2.772512 2.196832 2.825911 3.504936 1.104079 3.469778 3.439920 4.737082 4.668414 5.694858 5.670447 3.805921 2.590520 3.808999 3.781622 4.367047 1.795966 1.790318 0.000000 2.337365 3.240694 2.569615 3.666273 1.021864 2.172020 3.295424 2.470151 3.168840 4.626151 5.603350 5.276651 6.885933 6.622664 7.329924 3.253567 3.648846 3.559467 2.409447 2.532592 4.093695 3.113938 3.607860 0.000000 4.920296 5.858451 6.472900 4.088157 4.625099 3.533441 2.756689 4.592836 3.154763 2.177557 1.096839 3.431880 2.176625 3.916897 3.442319 3.734519 2.472565 4.365159 5.372320 5.217497 2.764335 4.205751 2.861176 5.562503 0.000000 5.796999 6.106556 7.111654 6.174469 4.601082 3.540319 2.764488 3.152042 4.563668 2.179184 3.433167 1.097259 3.916149 2.175395 3.440971 2.507562 3.740827 2.731600 4.196507 2.870478 4.312787 5.333960 5.206142 4.964271 4.340800 0.000000 7.377683 8.238677 8.911080 6.586070 6.859880 5.542061 4.733297 6.134062 5.115206 3.454512 2.176297 3.914906 1.095945 3.437871 2.180053 5.538435 4.765546 5.491817 6.926722 6.725614 4.290097 6.040967 5.080217 7.699695 2.502081 5.012008 0.000000 7.989060 8.416619 9.384808 8.050192 6.842592 5.545381 4.737447 5.141867 6.086027 3.455579 3.916132 2.177383 3.437978 1.096044 2.179757 4.796138 5.531602 4.305743 6.057503 5.119912 5.419005 6.873870 6.688666 7.277419 5.012853 2.500742 4.346526 0.000000 8.628372 9.294009 10.135925 8.223247 7.742284 6.322420 5.472516 6.356204 6.310135 3.951211 3.444573 3.444105 2.182666 2.182189 1.095799 5.944643 5.924087 5.474610 7.211171 6.696537 5.416886 7.168442 6.649125 8.394766 4.348122 4.346492 2.515114 2.514474 0.000000 2.324924 0.991237 3.437973 2.811014 3.450092 4.331272 3.899504 5.466879 5.221149 5.250515 5.916309 6.177579 7.258005 7.473657 7.951099 3.593897 3.285864 6.268727 6.021264 5.301661 6.048594 5.793715 4.839402 3.998778 5.582956 6.067597 7.905245 8.254860 9.012284 0.000000 2.305519 2.575790 0.990374 3.322975 3.446538 4.870838 5.524295 5.786811 5.304612 7.009158 7.635793 8.004647 9.043833 9.358595 9.826292 5.520549 5.147736 6.810895 5.705143 5.873114 6.400185 5.210344 4.996123 3.430800 7.161578 7.848784 9.637022 10.157746 10.912818 3.400031 0.000000 1.2010615 0.2512143 0.2418163 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39702 LenC2= 7263 LenP2D= 23657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.11D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1010.82253378015 -1010.83237408657 -0.009840306424 -1011.19192852108 -0.359554434509 -1009.36799469650 1.823933824582 -1011.19438955652 -1.826394860013 -1011.38038663748 -0.185997080963 -1011.38113733011 -0.000750692629 -1011.38159720717 -0.000459877067 -1011.38161926395 -0.000022056776 -1011.38162226573 -0.000003001783 -1011.38146909856 0.000153167169 -1011.38146942362 -0.000000325057 -1011.38146932023 0.000000103390 -1011.38146949637 -0.000000176137 -1011.38146950176 -0.000000005388 -1011.38146950214 -0.000000000378 -1011.38146950221 -0.000000000074 -1011.38146950222 -0.000000000010 -1011.38146950 18 1.007984277383e+03 -4.711012336747e+03 1.524391930856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42795980e-01 9.18026815e-01 -1.24780163e-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 15 8 8 8 7 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 0.025626345 0.103498472 0.018470795 0.026435014 0.008247377 -0.028710698 0.023707371 0.001887656 0.030752225 -0.058380736 -0.111533697 -0.022640235 -0.007695288 0.005262656 0.010136618 0.004825139 0.002794031 -0.004185913 0.004580728 -0.008373391 -0.010983334 -0.003722070 0.000919244 -0.001722813 -0.004996913 -0.005010306 0.006306327 0.008034492 -0.001457363 -0.004761921 0.001494902 -0.003801260 0.001756831 -0.000326011 0.002504661 -0.001536922 -0.004395416 -0.008544648 0.006066097 -0.006754799 0.008467522 -0.003636649 -0.009596945 -0.000673524 0.001720425 0.000293018 0.003462804 0.004181152 -0.000229943 0.006593254 0.004968352 -0.002049605 -0.001820074 0.001110092 0.005981130 0.001570940 0.006115493 0.001821595 0.002423605 -0.005989132 -0.004746004 0.001500289 0.000615078 0.005326029 0.004528291 0.002320808 0.003663216 -0.002968858 -0.003212368 0.000231840 -0.010294424 -0.005400834 0.003161591 -0.003259849 0.000666610 0.002821705 0.004002122 -0.003332988 -0.002135260 -0.003943051 0.002282566 -0.003393974 0.003597990 -0.001837200 -0.005791014 -0.000415146 0.000711228 -0.000289135 0.001402920 -0.001524178 -0.003501001 -0.000568245 0.001294487 0.111533697 0.018791445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1011.40655088459 -1011.40675592341 -0.000205038822 -1011.40673858652 0.000017336889 -1011.40675890766 -0.000020321141 -1011.40685750481 -0.000098597146 -1011.40685674339 0.000000761416 -1011.40685790473 -0.000001161337 -1011.40685789048 0.000000014250 -1011.40685795807 -0.000000067591 -1011.40685796014 -0.000000002072 -1011.40685796019 -0.000000000052 -1011.40685796021 -0.000000000021 -1011.40685796 12 1.006989040412e+03 -4.666620990170e+03 1.502724655265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.517362 -18.796724 -18.791937 -18.746618 -14.020107 -9.965340 -9.916843 -9.908059 -9.907175 -9.906866 -9.906045 -9.904069 -9.902893 -9.896550 -9.877964 -6.486220 -4.703122 -4.702402 -4.701533 -0.978410 -0.931487 -0.885400 -0.839660 -0.778749 -0.726453 -0.685139 -0.674715 -0.629121 -0.619098 -0.591837 -0.545897 -0.539836 -0.508746 -0.493406 -0.487328 -0.456327 -0.433580 -0.417985 -0.411086 -0.395441 -0.392852 -0.376284 -0.372770 -0.364035 -0.353277 -0.342879 -0.340938 -0.328934 -0.327521 -0.324587 -0.307122 -0.303051 -0.299180 -0.295760 -0.291010 -0.281603 -0.248333 -0.245321 -0.227125 -0.226641 -0.213481 -0.044507 -0.040459 -0.039132 0.004374 0.035567 0.058087 0.062444 0.081192 0.082830 0.090193 0.097462 0.108077 0.118498 0.123426 0.127782 0.133388 0.136147 0.142284 0.150163 0.153621 0.163757 0.169171 0.178441 0.185272 0.193293 0.207753 0.208191 0.226991 0.233914 0.242158 0.268698 0.273947 0.277635 0.292312 0.299607 0.306142 0.325350 0.329291 0.338445 0.343256 0.352421 0.353340 0.367699 0.377926 0.384513 0.394238 0.401858 0.407059 0.408666 0.425869 0.432432 0.441887 0.455128 0.465657 0.479960 0.495809 0.502219 0.509306 0.528443 0.540561 0.560351 0.564180 0.578523 0.600445 0.612911 0.619180 0.625263 0.636419 0.640697 0.664135 0.677360 0.711203 0.722332 0.733968 0.744952 0.759925 0.789390 0.797934 0.831213 0.865414 0.869851 0.891492 0.914259 0.918523 0.923788 0.949379 0.973038 0.996431 1.011747 1.029936 1.033524 1.051479 1.080679 1.089792 1.107935 1.136321 1.168952 1.172587 1.199307 1.221849 1.234605 1.288829 1.310394 1.322791 1.344498 1.370605 1.428447 1.504064 1.538287 1.683494 4.602526 4.671152 4.717324 6.184689 22.329750 22.505238 22.552793 22.556298 22.625574 22.637246 22.652772 22.680386 22.697389 22.779208 31.477231 41.381564 41.471654 41.510230 166.524043 106.133783 29.117873 29.118142 29.118940 22.046724 15.963076 15.955717 15.955832 15.955748 15.956293 15.954883 15.954691 15.955739 15.955636 15.955709 15.609790 14.673424 14.678565 14.675941 2.512612 2.761935 2.747787 1.966286 1.488156 1.574731 1.593658 1.599946 1.379907 1.418829 2.119075 1.438304 1.527699 1.519115 1.855218 1.758198 1.064693 1.200289 1.171413 1.328722 1.709954 1.645824 1.312556 1.237197 1.348152 1.640934 1.571941 1.189281 2.059090 1.386939 1.065870 1.359028 1.285853 1.435481 1.362208 2.240637 2.191303 2.243642 2.057892 1.414732 1.444716 1.528215 3.050032 1.539207 1.395856 2.440723 1.939191 1.992461 1.904713 1.702259 1.276833 1.787373 1.560768 1.215420 1.244187 1.109322 1.223219 1.131635 1.180781 1.344476 1.333280 1.288879 1.392739 1.282900 1.075719 1.201049 1.471463 1.171840 1.673102 1.466829 1.131122 1.211795 1.298445 1.379180 1.272372 1.359831 1.391850 1.458948 1.528180 1.751981 1.712856 1.729451 1.883791 1.828615 1.790491 1.585943 2.249025 2.121864 1.773346 2.050571 2.071017 2.097073 2.010260 2.541609 2.466584 2.337771 2.243898 2.053804 2.316408 2.038271 2.256220 2.017412 2.150282 1.715185 2.290645 2.280246 2.422707 2.682023 2.464359 2.365414 2.368054 2.101462 2.114141 2.660555 2.527315 2.549413 2.559220 2.502935 2.732916 2.791508 3.173452 3.051925 2.945946 2.975156 2.924685 3.005477 2.840341 2.918576 2.901121 2.721167 3.021718 2.995920 2.676457 2.829920 2.740429 2.830356 2.832565 2.642632 2.625802 2.696235 2.744126 2.844851 2.764688 2.715713 3.356295 3.162139 2.929359 4.323533 3.144073 3.009454 4.862457 4.933252 11.460396 11.504889 11.564334 25.362543 57.408536 57.420120 57.406742 57.407867 57.382770 57.399049 57.386369 57.397753 57.392184 57.381655 80.073063 105.857482 105.852438 105.847916 431.370632 1.006989040412D+03 PT4816.500S 2017-11-29T16:45:17.000+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 P O O O N 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 1.396816 -0.708583 -0.692210 -0.612836 -0.769940 0.357065 -0.639451 -0.782885 -0.744993 0.488663 -0.393164 -0.404881 -0.249286 -0.249133 -0.245584 0.222232 0.277819 0.259819 0.221219 0.227099 0.242180 0.235170 0.246149 0.344369 0.248421 0.242269 0.228827 0.227598 0.231892 0.393853 0.401486 0.00000 -9.96534 -9.91684 -9.90806 -9.90717 -9.90687 -9.90604 -9.90407 -9.90289 -9.89655 -9.87796 -6.48622 -4.70312 -4.70240 -4.70153 -0.97841 -0.93149 -0.88540 -0.83966 -0.77875 -0.72645 -0.68514 -0.67471 -0.62912 -0.61910 -0.59184 -0.54590 -0.53984 -0.50875 -0.49341 -0.48733 -0.45633 -0.43358 -0.41798 -0.41109 -0.39544 -0.39285 -0.37628 -0.37277 -0.36404 -0.35328 -0.34288 -0.34094 -0.32893 -0.32752 -0.32459 -0.30712 -0.30305 -0.29918 -0.29576 -0.29101 -0.28160 -0.24833 -0.24532 -0.22713 -0.22664 -0.21348 -0.04451 -0.04046 -0.03913 0.00437 0.03557 0.05809 0.06244 0.08119 0.08283 0.09019 0.09746 0.10808 0.11850 0.12343 0.12778 0.13339 0.13615 0.14228 0.15016 0.15362 0.16376 0.16917 0.17844 0.18527 0.19329 0.20775 0.20819 0.22699 0.23391 0.24216 0.26870 0.27395 0.27763 0.29231 0.29961 0.30614 0.32535 0.32929 0.33844 0.34326 0.35242 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0.54971 0.92023 0.89797 0.79274 0.05024 0.19844 0.24567 1.17442 0.81414 0.75508 0.52598 0.91819 0.90448 0.78095 0.00730 0.13074 0.22954 1.17442 0.81414 0.75491 0.52429 0.92215 0.89885 0.78263 0.04918 0.10358 0.21754 1.17442 0.81417 0.75488 0.53514 0.93716 0.88402 0.78139 0.14089 0.01631 0.20151 0.51205 0.26388 0.51084 0.24824 0.50942 0.23408 0.50985 0.26864 0.51000 0.27187 0.51063 0.25721 0.51009 0.27498 0.50647 0.23693 0.48446 0.14946 0.51546 0.24000 0.51684 0.25097 0.51608 0.25732 0.51626 0.25896 0.51590 0.25517 0.47190 0.14439 0.46954 0.13447 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 P O O O N 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 1.376426 -0.671763 -0.687352 -0.621084 -0.826814 0.385783 -0.627157 -0.761241 -0.707625 0.485790 -0.394503 -0.395726 -0.240797 -0.241682 -0.239893 0.224076 0.240921 0.256501 0.221505 0.218130 0.232163 0.214929 0.256595 0.366086 0.244541 0.232187 0.226602 0.224784 0.228927 0.383704 0.395989 0.00000 -3.42404638e-01 8.85350975e-01 -4.24510308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8703 2.2503 -1.0790 2.6430 -90.3883 -97.6335 -98.7451 2.5453 -4.9853 2.4229 5.2006 -2.0445 -3.1561 2.5453 -4.9853 2.4229 -71.3088 33.1768 -20.5568 -46.2986 -4.8676 -19.1397 -23.9719 -0.1283 -8.3845 24.9162 -4006.9978 -789.1530 -563.3801 -25.7552 -128.0279 127.8077 -22.5756 -121.7184 8.2000 -908.0994 -970.9162 -210.6435 -2.6795 -44.9437 -17.2973 0 -1011.406858 7.809E-9 6.089E-5 3.8665499,-1.5200517,-2.3464982,1.8923549,-3.7064843,1.8013677 C01 [X(C10H16N1O3P1)] -0.3424046 0.885351 -0.4245103 @ 0.000197047 0.000336287 0.000036200 -0.000117783 0.000131562 -0.000027426 -0.000054099 -0.000131203 -0.000008983 -0.000040184 -0.000189967 0.000009767 0.000159343 -0.000065412 -0.000072508 0.000034833 -0.000040697 -0.000049878 -0.000016036 0.000008346 -0.000042050 -0.000047256 0.000023256 0.000021476 -0.000111800 -0.000096123 0.000081465 0.000011056 -0.000005317 -0.000006536 -0.000013328 -0.000000165 -0.000001305 -0.000014522 0.000004798 0.000048105 0.000002347 0.000008099 -0.000007882 0.000001345 0.000008673 0.000007101 0.000001956 0.000003520 -0.000008158 0.000002189 0.000005458 -0.000002620 -0.000042919 0.000047173 0.000025858 0.000015410 -0.000004330 0.000003172 0.000001335 -0.000013783 -0.000000168 0.000012566 -0.000003246 0.000008674 0.000009704 0.000002262 -0.000009023 0.000004114 0.000002118 -0.000023450 0.000014578 0.000039361 -0.000005121 -0.000050649 -0.000022660 -0.000021738 0.000007234 0.000010845 -0.000000576 -0.000003822 0.000007233 0.000006386 -0.000002050 0.000007011 -0.000007236 0.000006060 0.000002698 0.000004368 0.000003574 0.000006189 0.000001671 0.000022533 -0.000102470 0.000016014 0.000007225 0.000020484 0.000024403 213.0856609999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,10,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,14.1,15.4/rA:31P4OOO1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s7;s10;s10;s11;s12;s13s14;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000218119 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H16NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.0856609999999 0 1 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,10,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,14.1,15.4/rA:31P4OOO1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s7;s10;s10;s11;s12;s13s14;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25911.inp" -scrdir="/scratch/" chk=000218119-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 000218119 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 31 16 16 16 14 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 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 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| 0.000346 0.000078 0.108478 0.027351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.602492e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.5004189818 190 436 190 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.0856609999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,10,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,14.1,15.4/rA:31P4OOO1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s7;s10;s10;s11;s12;s13s14;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753775 0.000000 1.721956 2.573374 0.000000 1.592119 2.760959 2.901520 0.000000 1.701161 2.860690 2.579728 2.797103 0.000000 2.855235 4.006112 3.984723 3.320147 1.500130 0.000000 3.278317 3.931754 4.802248 3.418240 2.488292 1.574632 0.000000 4.086092 5.038570 4.875499 4.815413 2.426266 1.546301 2.572271 0.000000 3.411725 4.929984 4.385199 3.324250 2.501223 1.549123 2.583626 2.539108 0.000000 4.737835 5.401381 6.260445 4.608173 3.887383 2.622659 1.521316 3.157738 3.140489 0.000000 5.343938 6.166840 6.903046 4.788504 4.755103 3.483654 2.557997 4.230195 3.393052 1.420360 0.000000 5.815227 6.299448 7.245818 5.910766 4.740286 3.485650 2.561163 3.408077 4.195633 1.420193 2.437040 0.000000 6.754617 7.547920 8.297002 6.163146 6.092094 4.737123 3.860735 5.219914 4.547796 2.465925 1.412791 2.819008 0.000000 7.134744 7.657516 8.585465 7.073058 6.081047 4.739144 3.863561 4.577910 5.176095 2.466710 2.820139 1.413198 2.442899 0.000000 7.543032 8.209116 9.054345 7.185342 6.661566 5.259341 4.376722 5.368875 5.326671 2.855414 2.450585 2.449966 1.414409 1.414055 0.000000 3.441736 3.629748 4.887023 3.926302 2.647633 2.170433 1.106851 2.767689 3.509852 2.167551 3.411329 2.707388 4.591567 4.095260 4.869706 0.000000 2.853081 3.488742 4.531449 2.593333 2.685759 2.174083 1.108042 3.502903 2.800085 2.154199 2.680006 3.405766 4.068392 4.580989 4.849960 1.790056 0.000000 4.980678 5.951231 5.889312 5.479716 3.400410 2.183967 2.837319 1.102258 2.786407 2.846943 3.817134 2.837104 4.567310 3.785064 4.557316 3.168970 3.843902 0.000000 4.342014 5.446594 4.757187 5.174270 2.678022 2.194875 3.538983 1.106246 2.774576 4.177607 5.116364 4.454425 6.082431 5.536214 6.267272 3.769361 4.343882 1.784947 0.000000 4.291077 4.871764 5.051860 5.237508 2.680615 2.202753 2.804608 1.105891 3.511921 3.479835 4.758835 3.460533 5.729928 4.705341 5.712260 2.543655 3.785286 1.789950 1.798991 0.000000 4.433749 5.857228 5.485608 4.197456 3.461512 2.194453 2.848081 2.804652 1.103816 2.825980 2.833085 3.763790 3.757679 4.503110 4.503584 3.847388 3.198908 2.598725 3.144852 3.823254 0.000000 3.707855 5.340617 4.247544 3.820134 2.737620 2.187444 3.540725 2.761974 1.104800 4.159545 4.445326 5.077880 5.513654 6.036797 6.228429 4.337418 3.793904 3.113925 2.536800 3.781140 1.793262 0.000000 3.087669 4.654447 4.174294 2.533891 2.772512 2.196832 2.825911 3.504937 1.104079 3.469777 3.439919 4.737082 4.668413 5.694857 5.670447 3.805921 2.590520 3.808999 3.781622 4.367047 1.795966 1.790318 0.000000 2.337365 3.240694 2.569615 3.666273 1.021863 2.172020 3.295424 2.470151 3.168840 4.626150 5.603350 5.276651 6.885933 6.622664 7.329923 3.253568 3.648846 3.559467 2.409447 2.532592 4.093695 3.113938 3.607861 0.000000 4.920297 5.858451 6.472900 4.088157 4.625099 3.533441 2.756689 4.592836 3.154763 2.177557 1.096839 3.431880 2.176625 3.916897 3.442318 3.734519 2.472565 4.365159 5.372320 5.217496 2.764335 4.205751 2.861175 5.562503 0.000000 5.797000 6.106556 7.111654 6.174469 4.601082 3.540319 2.764488 3.152042 4.563668 2.179183 3.433166 1.097259 3.916149 2.175395 3.440970 2.507562 3.740826 2.731600 4.196507 2.870477 4.312787 5.333959 5.206142 4.964271 4.340800 0.000000 7.377684 8.238676 8.911080 6.586070 6.859880 5.542061 4.733296 6.134062 5.115206 3.454512 2.176297 3.914905 1.095945 3.437871 2.180054 5.538435 4.765546 5.491817 6.926722 6.725614 4.290096 6.040967 5.080216 7.699695 2.502081 5.012007 0.000000 7.989060 8.416619 9.384809 8.050192 6.842592 5.545381 4.737447 5.141866 6.086027 3.455579 3.916132 2.177382 3.437978 1.096043 2.179756 4.796138 5.531601 4.305743 6.057504 5.119912 5.419005 6.873869 6.688665 7.277419 5.012852 2.500742 4.346525 0.000000 8.628373 9.294009 10.135926 8.223247 7.742283 6.322419 5.472515 6.356203 6.310135 3.951211 3.444573 3.444104 2.182666 2.182190 1.095799 5.944643 5.924087 5.474610 7.211171 6.696537 5.416885 7.168441 6.649125 8.394766 4.348121 4.346492 2.515114 2.514474 0.000000 2.324925 0.991237 3.437973 2.811014 3.450093 4.331272 3.899504 5.466880 5.221149 5.250515 5.916309 6.177579 7.258005 7.473657 7.951098 3.593897 3.285864 6.268727 6.021265 5.301661 6.048594 5.793715 4.839402 3.998779 5.582956 6.067597 7.905245 8.254860 9.012283 0.000000 2.305519 2.575789 0.990373 3.322975 3.446538 4.870838 5.524295 5.786811 5.304611 7.009158 7.635793 8.004647 9.043833 9.358595 9.826291 5.520549 5.147736 6.810894 5.705142 5.873114 6.400185 5.210344 4.996124 3.430800 7.161578 7.848784 9.637022 10.157746 10.912818 3.400032 0.000000 C10H16NO3P 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 0 213.0856609999999 AuxInfo=1/0/N:8,9,15,13,14,11,12,7,10,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,14.1,15.4/rA:31P4OOO1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s7;s10;s10;s11;s12;s13s14;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2010615 0.2512143 0.2418163 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39702 LenC2= 7263 LenP2D= 23657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.11D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1010.84374083845 -1010.70474307369 0.138997764764 -1011.03337019320 -0.328627119513 -1009.98123513181 1.052135061393 -1011.35818637577 -1.376951243964 -1011.40362240644 -0.045436030668 -1011.40622452212 -0.002602115679 -1011.40674592150 -0.000521399379 -1011.40678686109 -0.000040939593 -1011.40678935486 -0.000002493776 -1011.40689913489 -0.000109780023 -1011.40689762913 0.000001505755 -1011.40689969488 -0.000002065752 -1011.40689968431 0.000000010572 -1011.40689974372 -0.000000059412 -1011.40689974751 -0.000000003791 -1011.40689974767 -0.000000000154 -1011.40689974764 0.000000000025 -1011.40689974766 -0.000000000015 -1011.40689975 19 1.006988785879e+03 -4.666620543209e+03 1.502724438601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122597. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.20D-15 1.04D-09 XBig12= 2.69D+02 7.90D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.20D-15 1.04D-09 XBig12= 6.15D+01 1.85D+00. 93 vectors produced by pass 2 Test12= 8.20D-15 1.04D-09 XBig12= 2.81D-01 6.38D-02. 93 vectors produced by pass 3 Test12= 8.20D-15 1.04D-09 XBig12= 5.73D-05 1.09D-03. 57 vectors produced by pass 4 Test12= 8.20D-15 1.04D-09 XBig12= 1.49D-08 1.19D-05. 7 vectors produced by pass 5 Test12= 8.20D-15 1.04D-09 XBig12= 1.63D-12 1.72D-07. 1 vectors produced by pass 6 Test12= 8.20D-15 1.04D-09 XBig12= 6.59D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 437 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.821 2.459 128.071 -4.561 -14.129 111.426 304.864 9.513 255.009 -14.633 -54.227 202.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1777.200S 2017-11-29T16:52:57.000+01:00 -76.51736 -18.79673 -18.79193 -18.74663 -14.02009 -9.96534 -9.91686 -9.90807 -9.90719 -9.90688 -9.90606 -9.90408 -9.90289 -9.89655 -9.87797 -6.48622 -4.70312 -4.70240 -4.70153 -0.97841 -0.93149 -0.88540 -0.83966 -0.77876 -0.72645 -0.68514 -0.67472 -0.62912 -0.61910 -0.59184 -0.54590 -0.53984 -0.50875 -0.49341 -0.48733 -0.45633 -0.43358 -0.41799 -0.41109 -0.39544 -0.39285 -0.37628 -0.37277 -0.36404 -0.35328 -0.34288 -0.34094 -0.32894 -0.32752 -0.32460 -0.30712 -0.30306 -0.29918 -0.29576 -0.29101 -0.28160 -0.24834 -0.24533 -0.22712 -0.22664 -0.21348 -0.04451 -0.04046 -0.03914 0.00438 0.03556 0.05809 0.06244 0.08119 0.08282 0.09020 0.09746 0.10807 0.11850 0.12342 0.12779 0.13339 0.13613 0.14228 0.15016 0.15362 0.16376 0.16917 0.17844 0.18527 0.19329 0.20774 0.20820 0.22699 0.23392 0.24216 0.26869 0.27395 0.27756 0.29228 0.29961 0.30610 0.32536 0.32929 0.33845 0.34326 0.35242 0.35334 0.36770 0.37793 0.38452 0.39419 0.40164 0.40703 0.40868 0.42585 0.43242 0.44190 0.45511 0.46567 0.47996 0.49581 0.50224 0.50932 0.52844 0.54052 0.56032 0.56418 0.57851 0.60042 0.61290 0.61918 0.62525 0.63640 0.64069 0.66418 0.67739 0.71118 0.72233 0.73396 0.74494 0.75993 0.78937 0.79793 0.83120 0.86540 0.86985 0.89148 0.91425 0.91852 0.92376 0.94938 0.97304 0.99642 1.01174 1.02993 1.03351 1.05148 1.08063 1.08977 1.10792 1.13632 1.16895 1.17258 1.19930 1.22185 1.23460 1.28883 1.31039 1.32279 1.34450 1.37059 1.42845 1.50406 1.53827 1.68348 4.60254 4.67116 4.71735 6.18471 22.32974 22.50524 22.55278 22.55629 22.62557 22.63724 22.65277 22.68038 22.69739 22.77920 31.47724 41.38157 41.47165 41.51023 166.52405 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 P O O O N 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 1.376367 -0.671722 -0.687320 -0.621106 -0.826968 0.386238 -0.627263 -0.761381 -0.707757 0.485327 -0.394340 -0.395503 -0.240794 -0.241691 -0.239897 0.224098 0.240911 0.256552 0.221517 0.218150 0.232212 0.214936 0.256601 0.366085 0.244555 0.232182 0.226604 0.224798 0.228935 0.383682 0.395994 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 P O O O N C C C C C C C C C C 1.376367 -0.288040 -0.291327 -0.621106 -0.460883 0.386238 -0.162253 -0.065163 -0.004009 0.485327 -0.149785 -0.163321 -0.014189 -0.016893 -0.010962 0.00000 -3.82826172e-01 7.59159463e-01 -5.98182879e-01 1.90820502e+02 2.45923516e+00 1.28071465e+02 -4.56146167e+00 -1.41288964e+01 1.11426004e+02 -1.4629 -0.0018 -0.0011 -0.0006 5.8086 14.0137 28.9545 43.7794 52.9002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7802 43.4071 52.6397 85.6100 92.5502 134.5762 175.8345 186.0558 236.1544 243.9528 251.7725 264.4878 278.9212 286.0659 307.6049 328.4511 342.5688 380.0768 392.0089 408.0091 417.1976 428.9287 446.4012 494.3468 510.2036 613.2354 618.5645 661.7889 706.6457 715.4868 724.7400 773.1061 817.1138 837.2905 858.5366 900.4700 917.9473 937.7274 961.0585 979.2629 982.5154 990.4665 995.9449 1000.7935 1015.9093 1028.8673 1054.7732 1074.5439 1080.7596 1129.4075 1172.5495 1176.9730 1191.1830 1211.2808 1222.8434 1272.2668 1312.3372 1333.0507 1374.2976 1378.1985 1385.4106 1397.8562 1441.1432 1463.4389 1469.1377 1473.8686 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