Gaussian 09 GINC-KIMIK2034 CBGUSER 000291969 EM64L-G09RevD.01 10-Apr-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 210.1219999999999 0 1 AuxInfo=1/0/N:15,16,8,12,13,11,7,14,9,10,6,5,3,4,1,2/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:8.2,9.3,10.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCC3C3CCCC2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s1;s2;s5s11;s12;s13;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26115.inp" -scrdir="/scratch/" chk=000291969.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 000291969 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 9 12 10 13 9 10 14 7 8 9 10 11 17 18 19 20 21 14 22 23 15 24 25 16 26 27 28 29 30 31 32 33 1.364 1.4698 1.37 1.4685 1.2094 1.2061 1.1559 1.5434 1.5327 1.5404 1.538 1.5358 1.113 1.1099 1.0993 1.0966 1.1016 1.4508 1.1229 1.1199 1.5125 1.1048 1.1056 1.5125 1.1056 1.1046 1.0973 1.0974 1.1009 1.0975 1.1016 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 10 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 19 19 20 1 1 3 2 2 4 7 7 7 14 14 22 1 1 1 15 15 24 2 2 2 16 16 26 12 12 12 28 28 29 13 13 13 31 31 32 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 12 13 8 9 10 9 10 10 11 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 6 6 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 117.7777 117.7605 109.919 108.4717 113.3153 111.4031 106.1274 107.6111 113.6852 108.5262 109.1395 109.016 110.1566 106.0211 111.245 111.9271 111.373 107.9322 106.0682 108.0358 122.8275 110.4557 126.7044 122.631 110.1551 127.144 111.0225 110.9288 109.7602 109.8817 109.9052 105.1837 109.8478 108.3985 100.3175 112.9101 113.5432 110.9929 109.8085 100.4502 108.4632 113.5095 112.7656 111.0486 111.3665 111.815 111.3001 107.6268 107.227 107.2692 111.3623 111.302 112.0421 107.1137 107.5208 107.246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 5 5 14 14 11 11 29 29 -1 -2 180.111 estimate D2E/DX2|estimate D2E/DX2 179.7728 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 12 12 9 9 9 13 13 10 10 10 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 12 12 12 10 10 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 6 15 24 25 4 6 16 26 27 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 1 3 1 3 1 3 2 4 2 4 2 4 14 22 23 14 22 23 14 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1.0361 179.8323 -77.979 45.8166 162.1957 1.7778 178.9356 77.6909 -162.4695 -45.9426 174.6851 53.2022 -61.9108 -63.2905 175.2266 60.1136 56.1371 -65.3459 179.5412 60.7675 -60.07 178.8696 -59.497 179.6655 58.605 -176.3444 62.8182 -58.2423 -120.323 58.4153 0.7905 179.5288 116.7312 -64.5305 22.5368 -160.466 -98.1805 78.8166 142.4563 -40.5465 174.1974 51.715 -64.0923 -64.593 172.9246 57.1173 51.3498 -71.1326 173.0601 -171.4484 -50.9947 68.9568 67.4307 -172.1155 -52.1641 -60.0422 60.4115 -179.637 174.2774 -66.2727 53.8055 62.7513 -177.7988 -57.7206 -64.6444 54.8055 174.8837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 43165 LenC2= 7820 LenP2D= 25692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00245 0.00318 0.00336 0.00492 0.00539 0.00593 0.00621 0.00762 0.02076 0.02232 0.03534 0.04037 0.04487 0.04718 0.04977 0.05104 0.05122 0.05196 0.05501 0.05531 0.05571 0.05641 0.05656 0.05706 0.05720 0.05876 0.05881 0.05894 0.06096 0.07352 0.08520 0.08818 0.11592 0.11701 0.12456 0.13713 0.13751 0.15251 0.15603 0.15792 0.15944 0.15981 0.16003 0.16007 0.16010 0.16027 0.16170 0.16216 0.16532 0.17914 0.21056 0.21982 0.22199 0.23330 0.24112 0.24628 0.25028 0.26011 0.26748 0.27245 0.28539 0.29012 0.29266 0.30148 0.31092 0.31127 0.31774 0.32049 0.32606 0.32757 0.33066 0.33076 0.33164 0.33229 0.33479 0.33520 0.33578 0.33769 0.33938 0.33971 0.33991 0.34022 0.34252 0.35345 0.35632 0.37636 0.39927 0.48577 0.52419 0.83975 1.00520 1.27902 RFO step: Lambda=-3.00024048D-09. 1 2 0.00053770 0.00000015 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.61763 2.83793 2.63244 2.83748 2.37042 2.36234 2.25589 2.95759 2.94406 2.92093 2.92038 2.93727 2.08531 2.09140 2.08346 2.08648 2.08158 2.78066 2.08797 2.08903 2.89162 2.08552 2.08110 2.89179 2.08143 2.08626 2.08943 2.08561 2.08384 2.08961 2.08373 2.08612 2.03199 2.03248 1.89420 1.90317 1.98172 1.96946 1.85187 1.86472 2.01708 1.87774 1.87986 1.90037 1.91032 1.87329 1.92231 1.91078 1.93863 1.89992 1.88494 1.90668 2.15271 1.96574 2.16431 2.15863 1.94267 2.17845 1.94567 1.92749 1.91091 1.91166 1.89536 1.87096 1.93085 1.88847 1.80172 1.94855 1.96057 1.92716 1.93299 1.80319 1.88924 1.96062 1.94445 1.92735 1.91134 1.93825 1.93588 1.88676 1.88590 1.90430 1.91121 1.93505 1.93982 1.88656 1.88456 1.90518 3.13674 3.14869 0.00959 3.12092 -1.50037 0.63925 2.68194 -0.00282 3.05338 1.49395 -2.68640 -0.64244 3.01169 0.88461 -1.12985 -1.11976 3.03634 1.02188 0.95708 -1.17001 3.09871 1.01850 -1.07000 3.10605 -1.09282 3.10186 0.99473 -3.12905 1.06563 -1.04150 -2.05068 1.06042 0.05553 -3.11656 2.08413 -1.08796 0.55706 -2.67109 -1.52195 1.53309 2.65580 -0.57236 3.07898 0.94958 -1.10663 -1.08928 3.06451 1.00830 0.95358 -1.17582 3.05115 -3.05792 -0.97544 1.14532 1.12107 -3.07963 -0.95887 -1.05474 1.02774 -3.13468 3.07339 -1.12963 0.99274 1.06702 -3.13601 -1.01363 -1.10592 0.97424 3.09661 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-0.00006 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00008 -0.00002 -0.00008 -0.00008 -0.00001 -0.00007 -0.00008 -0.00001 -0.00007 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00006 -0.00005 -0.00005 -0.00010 2.61762 2.83793 2.63238 2.83752 2.37041 2.36235 2.25591 2.95757 2.94404 2.92096 2.92040 2.93727 2.08532 2.09140 2.08347 2.08648 2.08159 2.78062 2.08799 2.08903 2.89161 2.08552 2.08110 2.89177 2.08143 2.08626 2.08941 2.08561 2.08385 2.08960 2.08374 2.08612 2.03202 2.03251 1.89420 1.90322 1.98175 1.96943 1.85188 1.86465 2.01710 1.87774 1.87984 1.90038 1.91033 1.87327 1.92233 1.91077 1.93865 1.89990 1.88492 1.90669 2.15274 1.96573 2.16429 2.15865 1.94269 2.17840 1.94570 1.92744 1.91088 1.91166 1.89537 1.87099 1.93080 1.88849 1.80175 1.94856 1.96058 1.92715 1.93292 1.80322 1.88923 1.96064 1.94447 1.92736 1.91140 1.93824 1.93586 1.88679 1.88587 1.90427 1.91128 1.93503 1.93981 1.88653 1.88458 1.90515 3.13673 3.14870 0.00964 3.12106 -1.50071 0.63890 2.68160 -0.00287 3.05334 1.49431 -2.68603 -0.64206 3.01163 0.88452 -1.12991 -1.11982 3.03626 1.02183 0.95698 -1.17013 3.09863 1.01850 -1.06999 3.10604 -1.09287 3.10182 0.99467 -3.12901 1.06568 -1.04147 -2.05120 1.05998 0.05503 -3.11698 2.08358 -1.08843 0.55703 -2.67110 -1.52200 1.53305 2.65580 -0.57233 3.07896 0.94956 -1.10663 -1.08928 3.06451 1.00831 0.95356 -1.17584 3.05115 -3.05801 -0.97545 1.14524 1.12099 -3.07964 -0.95895 -1.05482 1.02773 -3.13476 3.07339 -1.12963 0.99268 1.06701 -3.13601 -1.01370 -1.10597 0.97419 3.09651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002759 0.000538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.245236e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 9 12 10 13 9 10 14 7 8 9 10 11 17 18 19 20 21 14 22 23 15 24 25 16 26 27 28 29 30 31 32 33 1.3852 1.5018 1.393 1.5015 1.2544 1.2501 1.1938 1.5651 1.5579 1.5457 1.5454 1.5543 1.1035 1.1067 1.1025 1.1041 1.1015 1.4715 1.1049 1.1055 1.5302 1.1036 1.1013 1.5303 1.1014 1.104 1.1057 1.1037 1.1027 1.1058 1.1027 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 10 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 19 19 20 1 1 3 2 2 4 7 7 7 14 14 22 1 1 1 15 15 24 2 2 2 16 16 26 12 12 12 28 28 29 13 13 13 31 31 32 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 12 13 8 9 10 9 10 10 11 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 6 6 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 116.4245 116.4524 108.5296 109.0435 113.5442 112.8417 106.1045 106.8405 115.5704 107.5868 107.7078 108.8833 109.4535 107.3316 110.1405 109.4797 111.0752 108.8572 107.9993 109.2446 123.3411 112.6288 124.0057 123.6802 111.3065 124.8159 111.4788 110.4372 109.4868 109.5298 108.596 107.1982 110.6296 108.2014 103.2308 111.6436 112.3326 110.4183 110.7521 103.3153 108.2453 112.3351 111.4089 110.4291 109.5117 111.0536 110.9176 108.1036 108.054 109.1086 109.5044 110.87 111.1434 108.0918 107.9775 109.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 5 14 11 29 -1 179.7219 -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 12 12 9 9 9 13 13 10 10 10 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 9 12 12 12 10 10 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 6 15 24 25 4 6 16 26 27 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 1 3 1 3 1 3 2 4 2 4 2 4 14 22 23 14 22 23 14 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 0.5492 178.8157 -85.965 36.6265 153.6638 -0.1613 174.9459 85.5972 -153.9191 -36.8091 172.5573 50.6844 -64.7358 -64.1575 173.9696 58.5494 54.8364 -67.0365 177.5433 58.356 -61.3066 177.9638 -62.6139 177.7236 56.9939 -179.2815 61.0559 -59.6737 -117.4954 60.7576 3.1815 -178.5655 119.4116 -62.3354 31.9173 -153.0421 -87.201 87.8395 152.1659 -32.7936 176.4124 54.4068 -63.4053 -62.4111 175.5833 57.7712 54.6359 -67.3697 174.8182 -175.206 -55.8883 65.6221 64.2326 -176.4497 -54.9393 -60.4323 58.8854 -179.6041 176.0925 -64.723 56.88 61.1356 -179.68 -58.077 -63.3646 55.8198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:15,16,8,12,13,11,7,14,9,10,6,5,3,4,1,2/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:8.2,9.3,10.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCC3C3CCCC2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s1;s2;s5s11;s12;s13;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626860 0.000000 2.260845 4.024520 0.000000 3.609692 2.261377 3.344085 0.000000 6.441458 5.100290 5.215522 6.653057 0.000000 2.387878 2.386288 2.462188 2.461746 4.932383 0.000000 3.456290 2.676702 3.028400 3.712093 3.469677 1.543417 0.000000 2.580833 3.208450 3.702789 3.128913 5.951723 1.532740 2.518600 0.000000 1.363974 3.596587 1.209354 2.898323 5.385070 1.540433 2.502329 2.538794 0.000000 3.410244 1.370041 3.051485 1.206123 5.569424 1.537960 2.574188 2.454426 2.484319 0.000000 4.285369 2.929978 2.955003 4.089694 2.606681 2.577862 1.535831 3.909865 3.046287 3.070350 0.000000 1.469764 5.922503 2.719517 4.661460 7.307428 3.771199 4.707326 4.034481 2.426767 4.665124 5.287124 0.000000 5.839866 1.468535 5.112536 2.719503 6.106639 3.768543 4.119167 4.477957 4.826543 2.430606 4.114719 7.056380 0.000000 5.436032 4.075006 4.163599 5.511266 1.155862 3.847460 2.462184 4.980230 4.309682 4.445682 1.450824 6.358533 5.156302 0.000000 2.440753 6.676299 3.137774 5.796724 6.937873 4.430631 4.923655 4.795417 3.102257 5.570104 5.366926 1.512471 7.926541 6.154480 0.000000 6.281116 2.439181 5.056683 3.154108 6.186295 4.435535 4.719476 5.470816 5.125497 3.101522 4.238606 7.296691 1.512489 5.253443 8.111020 0.000000 4.308319 2.510278 4.082496 4.053771 3.588425 2.170846 1.113009 2.687237 3.465605 2.853752 2.170603 5.655190 3.870302 2.751320 5.930871 4.722174 0.000000 3.379400 3.764289 3.284534 4.582565 3.464000 2.176520 1.109874 2.766880 2.728600 3.519414 2.182969 4.507822 5.217643 2.665428 4.441044 5.815766 1.775520 0.000000 2.501873 4.161738 3.959758 4.124756 5.989808 2.186094 2.782048 1.099346 2.798435 3.437408 4.246161 3.829690 5.503249 5.125306 4.340432 6.451368 3.033664 2.572183 0.000000 3.676477 3.049890 4.599042 3.500304 6.029477 2.192486 2.785448 1.096557 3.504473 2.731059 4.197458 5.130889 4.211995 5.133531 5.853021 5.423677 2.490480 3.147273 1.775760 0.000000 2.503185 3.676727 3.960140 2.922964 6.957158 2.189382 3.490864 1.101568 2.794300 2.686250 4.751018 3.828450 4.736761 5.937719 4.869163 5.702129 3.720424 3.772879 1.758516 1.778727 0.000000 3.921171 3.536356 2.160515 4.110575 3.168838 2.792622 2.202645 4.243836 2.652443 3.315735 1.122868 4.668592 4.649088 2.115126 4.677232 4.521884 3.112187 2.618833 4.521813 4.770807 4.934391 0.000000 4.831174 2.285732 3.392194 3.701507 3.167269 2.868851 2.185398 4.226485 3.518232 2.761004 1.119905 5.880009 3.207061 2.113160 6.168783 3.191446 2.489792 3.106814 4.800419 4.372465 4.961809 1.781499 0.000000 2.099016 5.932269 2.528917 4.437860 7.563637 4.062785 5.075729 4.579157 2.610496 4.647206 5.408287 1.104820 6.912061 6.567428 2.192988 6.951535 6.060946 5.065201 4.599104 5.655909 4.297945 4.657791 5.855750 0.000000 1.991151 6.504723 3.729758 5.094908 8.222030 4.356496 5.420141 4.253426 3.231879 5.205333 6.185910 1.105619 7.602079 7.273563 2.201332 7.968540 6.262495 5.194349 3.976830 5.315909 3.829525 5.665731 6.749024 1.821603 0.000000 6.594583 1.991990 5.912976 3.727128 6.009474 4.353751 4.401476 4.935343 5.579965 3.238696 4.407781 7.885543 1.105635 5.199840 8.664351 2.200951 3.893303 5.468319 5.901089 4.456275 5.331087 5.138838 3.496995 7.832351 8.430158 0.000000 5.899270 2.098619 5.487391 2.516229 7.083983 4.056088 4.725537 4.489702 5.074698 2.614446 4.953329 7.101051 1.104605 6.093673 8.136427 2.191067 4.490478 5.779166 5.575852 4.204091 4.506663 5.408017 4.146737 6.941153 7.508046 1.822047 0.000000 3.400511 7.710412 4.022695 6.691639 7.853396 5.497518 6.009572 5.829164 4.117435 6.568564 6.375060 2.168146 8.917339 7.117878 1.097271 9.027357 7.024968 5.511466 5.354311 6.896290 5.809911 5.609639 7.165996 2.601562 2.564729 9.693140 9.096493 0.000000 2.651284 6.819649 3.712861 6.180364 6.795494 4.471827 4.800303 4.594701 3.416430 5.798552 5.451044 2.173847 8.163395 6.098207 1.097449 8.510967 5.710332 4.119485 3.916584 5.583354 4.783529 4.938761 6.351216 3.106793 2.573770 8.800422 8.388445 1.771355 0.000000 2.785628 6.382277 2.629628 5.719072 6.140946 4.291370 4.544243 4.972732 2.940558 5.395117 4.702377 2.170072 7.622826 5.395677 1.100892 7.667040 5.616323 4.096340 4.618015 5.987107 5.214303 3.898955 5.532636 2.508839 3.114472 8.334811 7.966793 1.769596 1.770220 0.000000 7.310445 3.401717 6.097384 4.010840 7.059770 5.496377 5.784565 6.448267 6.188088 4.106186 5.278603 8.298485 2.168292 6.199213 9.157945 1.097512 5.707706 6.886268 7.460257 6.325452 6.615521 5.567138 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85930 0.94956 0.88285 1.03678 1.19650 1.20944 0.19872 0.38654 0.39286 1.13233 0.85932 0.94653 0.88612 0.98808 1.22439 1.23328 0.13764 0.41117 0.44446 1.13243 0.85921 0.97077 0.83850 1.26488 1.07918 1.07430 0.41986 0.34479 0.23064 1.13244 0.85920 0.97354 0.83245 1.30718 1.06326 1.04427 0.42422 0.24985 0.30044 1.16033 0.82970 0.94484 0.72122 0.83550 1.06726 0.85190 0.21381 0.15968 0.21291 1.17428 0.81378 0.72397 0.57213 0.85032 0.89159 0.87516 0.06751 -0.02799 -0.02606 1.17429 0.81412 0.72314 0.66922 0.93781 0.83523 0.88650 0.21075 0.04867 0.13063 1.17420 0.81419 0.72439 0.71766 0.93773 0.91618 0.87030 0.21173 0.20385 0.15895 1.17454 0.81383 0.80120 0.24928 0.84778 0.76620 0.86251 0.06272 0.11546 0.09346 1.17454 0.81381 0.80117 0.24301 0.86314 0.82394 0.79054 0.04469 0.11921 0.12292 1.17417 0.81417 0.71984 0.67898 0.96234 0.83302 0.91806 0.19449 0.04055 0.13369 1.17442 0.81419 0.75356 0.59364 0.75106 0.93863 0.89653 0.06093 0.12609 0.14745 1.17442 0.81418 0.75312 0.59437 0.71667 0.96048 0.90906 0.07963 0.16537 0.09317 1.17461 0.81369 0.78383 0.31251 0.78740 0.95039 0.80394 0.21748 0.13452 0.20356 1.17419 0.81439 0.72751 0.67135 0.91001 0.89110 0.93651 0.18334 0.15499 0.22191 1.17419 0.81438 0.72711 0.67525 0.93882 0.92935 0.86978 0.23019 0.20547 0.11877 0.50681 0.24728 0.51034 0.25953 0.50982 0.25146 0.51293 0.26399 0.50836 0.24081 0.49085 0.20937 0.49735 0.23582 0.51058 0.25507 0.51474 0.26219 0.51449 0.26061 0.51110 0.25728 0.50983 0.26213 0.51059 0.26114 0.50869 0.23288 0.50945 0.26096 0.50792 0.22918 0.51136 0.26330 0.3231 4.1928 0.5720 4.2440 -72.5376 -124.7068 -95.8922 -0.3365 1.3130 7.6196 25.1746 -26.9946 1.8200 -0.3365 1.3130 7.6196 10.1875 139.8015 -71.1943 31.1030 26.4996 -37.6048 2.3974 11.1718 -57.0910 -12.3721 -2632.6526 -2531.0414 -674.5908 -111.6368 -19.0347 -190.4502 283.0082 1.6545 100.4935 -786.5693 -609.3173 -449.8383 19.8906 7.5576 -47.2414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:15,16,8,12,13,11,7,14,9,10,6,5,3,4,1,2/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:8.2,9.3,10.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCC3C3CCCC2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s1;s2;s5s11;s12;s13;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720622 0.000000 2.324258 4.116023 0.000000 3.631997 2.331240 3.195823 0.000000 6.585414 5.316342 5.393575 6.755220 0.000000 2.440390 2.427599 2.476154 2.481330 5.038028 0.000000 3.503505 2.783308 3.061532 3.749178 3.539354 1.565087 0.000000 2.689075 3.147038 3.776453 3.228142 6.020021 1.557930 2.535034 0.000000 1.385188 3.676341 1.254371 2.831382 5.545685 1.545692 2.533243 2.585706 0.000000 3.473105 1.393025 3.017217 1.250096 5.674810 1.545399 2.601936 2.480142 2.482233 0.000000 4.375515 3.135633 3.023148 4.133667 2.665207 2.639211 1.554336 3.964090 3.134325 3.134692 0.000000 1.501769 6.035056 2.758984 4.657035 7.443768 3.833254 4.754582 4.183380 2.454698 4.728484 5.356505 0.000000 5.928040 1.501531 5.206947 2.771866 6.413628 3.823413 4.264139 4.420789 4.908837 2.461422 4.376793 7.160541 0.000000 5.548428 4.272574 4.289433 5.576041 1.193766 3.923282 2.501212 5.031925 4.431210 4.519957 1.471459 6.458128 5.434047 0.000000 2.493198 6.873031 3.325549 5.851840 7.144417 4.546235 5.025790 4.948063 3.225047 5.694474 5.510100 1.530180 8.133248 6.328253 0.000000 6.565505 2.494920 5.317239 3.336248 6.390725 4.587260 4.859174 5.537761 5.379761 3.229169 4.467745 7.615854 1.530270 5.450898 8.525141 0.000000 4.337926 2.578205 4.098140 4.120680 3.625919 2.170454 1.103497 2.654977 3.474466 2.877539 2.178048 5.693384 3.996744 2.764887 6.011185 4.780062 0.000000 3.375711 3.853345 3.306750 4.588913 3.550835 2.174400 1.106721 2.776492 2.725421 3.528280 2.187830 4.509685 5.347106 2.714752 4.490035 5.959516 1.780496 0.000000 2.631046 4.103450 4.063208 4.213721 6.006574 2.196713 2.755121 1.102520 2.860657 3.456657 4.260294 4.019069 5.453466 5.131245 4.510070 6.522216 2.945295 2.539326 0.000000 3.787733 2.877373 4.630580 3.590559 6.029201 2.189397 2.770506 1.104118 3.529479 2.708722 4.191082 5.285098 4.052049 5.119770 6.012968 5.335204 2.428367 3.162599 1.794860 0.000000 2.609251 3.604157 4.030763 3.041649 7.040049 2.207872 3.509500 1.101526 2.830838 2.719767 4.819729 3.991962 4.644486 6.003578 5.017058 5.792630 3.696818 3.771697 1.783103 1.798380 0.000000 4.029438 3.759312 2.275273 4.153739 3.209403 2.864498 2.199123 4.322523 2.773940 3.399787 1.104906 4.749022 4.931728 2.114953 4.834912 4.852823 3.097624 2.580643 4.565469 4.786284 5.038384 0.000000 4.920037 2.525898 3.423754 3.764382 3.196394 2.918011 2.187330 4.267554 3.588869 2.832402 1.105467 5.947649 3.523559 2.103499 6.308751 3.432656 2.493023 3.097265 4.800031 4.341826 5.026421 1.779095 0.000000 2.123360 6.010081 2.440579 4.399628 7.588691 4.069001 5.036970 4.703144 2.572253 4.671320 5.374181 1.103612 6.994680 6.556275 2.192058 7.257683 6.024770 4.974480 4.751693 5.770788 4.476819 4.634008 5.833279 0.000000 2.055518 6.623188 3.748300 5.096750 8.415686 4.468451 5.537744 4.488900 3.269515 5.289943 6.299570 1.101269 7.683035 7.426186 2.198839 8.257049 6.381256 5.287184 4.289882 5.577554 4.068049 5.771263 6.849582 1.810738 0.000000 6.680773 2.056591 6.093447 3.761448 6.544707 4.439181 4.657198 4.821428 5.703540 3.278674 4.846641 7.999300 1.101443 5.693058 8.911266 2.199083 4.133417 5.709552 5.802852 4.214002 5.135826 5.573821 4.007618 7.927114 8.502381 0.000000 5.850436 2.124009 5.390239 2.455272 7.344870 4.042284 4.828233 4.432201 5.004192 2.578847 5.123725 7.037872 1.104002 6.307428 8.169313 2.189497 4.643911 5.857408 5.524818 4.134026 4.388689 5.556586 4.366937 6.850440 7.425499 1.811321 0.000000 3.446563 7.874286 4.135145 6.689026 8.046387 5.593780 6.099465 5.997306 4.200175 6.654075 6.481037 2.166599 9.080113 7.268111 1.105676 9.397998 7.102454 5.569173 5.566813 7.076138 5.975005 5.716989 7.259836 2.555185 2.539474 9.902670 9.071722 0.000000 2.728253 7.102547 4.006526 6.304352 7.187184 4.687445 5.053656 4.802760 3.625482 6.004172 5.757565 2.184691 8.444628 6.453240 1.103656 8.987635 5.931733 4.343974 4.144517 5.819346 4.935125 5.248106 6.636546 3.109401 2.552211 9.124540 8.499271 1.788561 0.000000 2.803287 6.575908 2.860177 5.777492 6.267839 4.353340 4.560328 5.041262 3.051467 5.502002 4.789837 2.182269 7.858749 5.497783 1.102718 8.113508 5.605203 4.025286 4.661830 6.045086 5.302019 4.024915 5.636686 2.516453 3.111869 8.629773 8.029452 1.787241 1.797456 0.000000 7.550127 3.448248 6.340120 4.138902 7.351412 5.623156 5.939760 6.469457 6.409864 4.200430 5.553026 8.576802 2.166657 6.470403 9.549281 1.105774 5.792871 7.043751 7.490343 6.197280 6.639186 5.933867 4.497622 8.174343 9.167093 2.544100 2.546284 10.397344 10.031289 9.164240 0.000000 6.083345 2.797369 4.666367 2.865539 6.538191 4.408094 4.858460 5.510466 4.896409 3.045176 4.382485 6.975882 2.181705 5.515793 7.923048 1.102662 5.023719 5.912904 6.477767 5.526111 5.668370 4.515130 3.429690 6.495301 7.631890 3.111638 2.517686 8.720652 8.493555 7.518207 1.787703 0.000000 6.865702 2.739674 5.432287 4.026617 5.600085 4.758100 4.669738 5.821239 5.585405 3.642262 4.025322 7.920994 2.186104 4.774168 8.659717 1.103925 4.545314 5.747693 6.708073 5.585892 6.259316 4.501218 2.925280 7.595483 8.662720 2.548976 3.109104 9.554389 9.095942 8.126851 1.787429 1.798190 0.000000 0.5717260 0.3645127 0.2654588 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= 188 189 189 189 190 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 43165 LenC2= 7781 LenP2D= 25401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.22D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -783.619367404376 -783.741681895681 -0.122314491305 -783.829623760770 -0.087941865089 -783.268491534553 0.561132226217 -783.960744943473 -0.692253408920 -784.005683697946 -0.044938754473 -784.006475232644 -0.000791534699 -784.006566660288 -0.000091427643 -784.006581013458 -0.000014353170 -784.006583632602 -0.000002619145 -784.006534070747 0.000049561855 -784.006534240612 -0.000000169865 -784.006534328577 -0.000000087964 -784.006534555432 -0.000000226855 -784.006534570138 -0.000000014706 -784.006534570670 -0.000000000532 -784.006534570832 -0.000000000162 -784.006534570844 -0.000000000012 -784.006534571 18 7.811489980737e+02 -4.167535716140e+03 1.434615363357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27120828e-01 1.64958910e+00 2.25056292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000556133 0.009191860 0.013225188 -0.001250580 -0.013052365 0.013116253 -0.001688160 -0.032980265 -0.060379711 0.005670606 0.056714569 -0.039027980 -0.001969469 -0.082038703 0.026140482 0.002294926 0.000945117 -0.002470633 -0.003617803 -0.002268209 0.010563631 0.005133444 0.010810602 0.008975820 -0.007948957 0.027611508 0.049723716 0.005783756 -0.045288371 0.029777880 -0.002221778 0.004070395 -0.019012403 0.003010502 0.010680160 0.000630373 -0.008253762 0.000037220 0.009182929 -0.000084860 0.069301601 -0.025180213 0.005349630 -0.010163293 -0.002979540 -0.000146822 0.000949086 -0.012175366 0.003444015 0.000862689 -0.004277477 -0.000142727 0.001531837 -0.002384847 0.001289544 -0.002771822 0.000508358 -0.005875442 -0.002532083 0.001677935 -0.000952967 0.000316896 -0.001060619 -0.004804850 -0.002388725 0.009277081 0.007593621 -0.004415775 0.005503818 0.002410005 -0.000110262 -0.000489334 0.004545758 -0.001963905 -0.006129459 -0.004436179 0.004485358 -0.004807506 -0.002345900 -0.000040751 -0.001318731 0.004231443 0.002449976 -0.002526837 0.000893619 0.001868603 0.005056639 -0.001443572 -0.000064761 -0.001711494 -0.005165575 0.001473863 0.000007227 0.000735635 0.001971403 0.000465802 -0.000593232 -0.005193453 0.002099019 0.082038703 0.017734176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.023618300604 -784.023640917668 -0.000022617063 -784.023640839268 0.000000078399 -784.023641018938 -0.000000179670 -784.023641054508 -0.000000035570 -784.023641065754 -0.000000011246 -784.023641066118 -0.000000000364 -784.023641066131 -0.000000000013 -784.023641066134 -0.000000000003 -784.023641066 9 7.802372788304e+02 -4.122336736688e+03 1.412663641928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 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 -18.821409 -18.819212 -18.774991 -18.772402 -14.007584 -10.044564 -10.042738 -9.969606 -9.966115 -9.964027 -9.943895 -9.937528 -9.930116 -9.907726 -9.904108 -9.903052 -1.025202 -1.019124 -0.946262 -0.942169 -0.830989 -0.779207 -0.720021 -0.713705 -0.699139 -0.623130 -0.613925 -0.607096 -0.577714 -0.528210 -0.499481 -0.482219 -0.463530 -0.445146 -0.433959 -0.431985 -0.429024 -0.418604 -0.410397 -0.402466 -0.397596 -0.379141 -0.371632 -0.361294 -0.357495 -0.355131 -0.349435 -0.345736 -0.342284 -0.334454 -0.330181 -0.326309 -0.305930 -0.302800 -0.294634 -0.283456 -0.282429 -0.271993 -0.266052 -0.241687 -0.238132 -0.064639 -0.060486 -0.007174 -0.001959 0.028256 0.047936 0.068054 0.074202 0.081025 0.091577 0.095134 0.100618 0.111507 0.117342 0.123216 0.129196 0.139217 0.142307 0.148241 0.155066 0.157280 0.162264 0.165126 0.170972 0.176462 0.180439 0.187406 0.189265 0.192755 0.201121 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15.956052 15.956212 15.959634 15.959587 15.956876 15.949467 15.956138 15.957368 15.955794 15.956750 15.956811 2.454547 2.513927 2.803635 2.826510 2.202197 1.476197 1.507843 1.542750 1.529205 1.488930 1.633695 1.545010 1.479114 1.586823 1.683801 1.351338 1.331666 1.378689 1.525928 1.186029 1.715707 1.664163 1.733146 1.383297 1.565641 1.402928 1.290447 1.388916 1.324356 1.205718 1.315138 1.327352 1.253294 1.392590 1.396296 1.509719 1.897051 1.902846 1.932156 1.523977 1.517250 2.298018 2.308427 2.395534 2.393931 2.345188 2.310719 1.814474 1.733092 2.168485 2.173991 1.290090 1.270111 1.311280 1.269247 1.077287 1.197036 1.331900 1.380291 1.599085 1.120664 1.231962 1.477452 1.410567 1.217929 1.136722 1.225755 1.295149 1.322397 1.383396 1.412232 1.272102 1.619361 1.466403 1.353357 1.504631 1.700474 1.592580 1.359976 1.733707 1.478596 1.501351 1.437516 1.754803 1.683724 1.676443 1.441132 1.531180 1.678460 1.432225 1.764216 1.763936 2.118754 1.972667 1.889607 1.865387 1.729000 1.788887 2.047239 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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 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 -18.82141 -18.81921 -18.77499 -18.77240 -14.00758 -10.04456 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85926 0.95278 0.89792 1.02299 1.19276 1.19710 0.20880 0.39352 0.39664 1.13240 0.85927 0.94957 0.90417 0.97432 1.21432 1.22552 0.15016 0.42307 0.44066 1.13252 0.85914 0.97396 0.86172 1.26407 1.06441 1.05110 0.43455 0.36371 0.24156 1.13254 0.85913 0.97721 0.85447 1.30736 1.03475 1.03403 0.44033 0.27732 0.29978 1.16043 0.82964 0.95222 0.74657 0.82823 1.03969 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-55.8631 -12.9196 -2744.6908 -2668.5701 -662.7829 -108.4557 -34.1143 -187.0853 294.3943 -9.9295 106.1868 -820.6464 -640.2111 -468.2209 18.3476 1.5595 -44.7266 0 -784.0236411 4.545E-9 6.802E-6 19.9798395,-20.1312072,0.1513677,-0.7165212,0.7416725,6.0226263 C01 [X(C11H17N1O4)] 0.0792373 1.672186 0.3617325 @ -0.000002873 -0.000003042 0.000005037 0.000018227 -0.000000221 -0.000009361 -0.000003946 0.000002927 0.000010834 0.000004045 0.000003023 0.000000221 -0.000002712 -0.000018512 0.000005163 -0.000002302 -0.000004965 0.000018174 -0.000000329 0.000002313 -0.000009826 -0.000002850 -0.000006196 -0.000009393 0.000008125 -0.000001411 -0.000018134 -0.000013400 -0.000003286 0.000000327 -0.000005314 -0.000017162 0.000010412 0.000001615 -0.000005037 0.000002850 -0.000009264 0.000004689 -0.000003414 -0.000001134 0.000029947 -0.000014498 0.000005325 0.000011359 -0.000000867 -0.000007066 0.000005777 0.000009504 -0.000002402 0.000000177 0.000003282 -0.000000978 0.000000849 0.000001656 0.000000840 0.000000338 0.000002880 0.000000908 -0.000001907 -0.000000548 0.000002982 0.000000984 0.000002125 0.000005411 0.000002411 -0.000003380 -0.000003023 0.000003231 0.000000816 0.000002317 0.000001183 0.000001105 0.000001472 -0.000000725 0.000000157 -0.000000651 0.000004279 -0.000000716 0.000000898 0.000001022 -0.000000137 -0.000002598 -0.000007535 0.000002583 -0.000001672 -0.000003939 0.000002984 -0.000000521 -0.000004866 0.000000926 0.000005373 0.000001176 -0.000004727 0.000003082 0.000002042 -0.000003786 0.000002417 0.000001078 -0.000002248 210.1219999999999 AuxInfo=1/0/N:15,16,8,12,13,11,7,14,9,10,6,5,3,4,1,2/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:8.2,9.3,10.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCC3C3CCCC2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s1;s2;s5s11;s12;s13;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000291969 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:15,16,8,12,13,11,7,14,9,10,6,5,3,4,1,2/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:8.2,9.3,10.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCC3C3CCCC2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s1;s2;s5s11;s12;s13;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27003.inp" -scrdir="/scratch/" chk=000291969-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 000291969 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000036 0.106870 0.029835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441087e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.4121320384 194 452 194 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:15,16,8,12,13,11,7,14,9,10,6,5,3,4,1,2/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:8.2,9.3,10.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCC3C3CCCC2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s1;s2;s5s11;s12;s13;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720622 0.000000 2.324259 4.116024 0.000000 3.631997 2.331241 3.195823 0.000000 6.585414 5.316342 5.393575 6.755221 0.000000 2.440390 2.427598 2.476155 2.481329 5.038028 0.000000 3.503505 2.783308 3.061532 3.749178 3.539354 1.565087 0.000000 2.689075 3.147038 3.776454 3.228142 6.020021 1.557930 2.535034 0.000000 1.385189 3.676341 1.254371 2.831382 5.545685 1.545692 2.533243 2.585706 0.000000 3.473105 1.393026 3.017218 1.250095 5.674810 1.545399 2.601936 2.480143 2.482233 0.000000 4.375515 3.135633 3.023148 4.133667 2.665207 2.639211 1.554336 3.964090 3.134325 3.134691 0.000000 1.501769 6.035057 2.758984 4.657035 7.443768 3.833255 4.754582 4.183380 2.454698 4.728484 5.356505 0.000000 5.928041 1.501531 5.206948 2.771867 6.413628 3.823413 4.264139 4.420789 4.908837 2.461422 4.376793 7.160541 0.000000 5.548428 4.272573 4.289432 5.576041 1.193767 3.923282 2.501211 5.031925 4.431209 4.519957 1.471459 6.458127 5.434047 0.000000 2.493197 6.873031 3.325549 5.851840 7.144417 4.546235 5.025789 4.948062 3.225047 5.694474 5.510100 1.530180 8.133249 6.328253 0.000000 6.565506 2.494920 5.317239 3.336248 6.390725 4.587260 4.859175 5.537762 5.379761 3.229169 4.467745 7.615854 1.530270 5.450898 8.525141 0.000000 4.337926 2.578205 4.098141 4.120680 3.625918 2.170454 1.103497 2.654977 3.474466 2.877539 2.178047 5.693385 3.996745 2.764887 6.011185 4.780062 0.000000 3.375711 3.853345 3.306751 4.588913 3.550834 2.174401 1.106720 2.776492 2.725421 3.528281 2.187830 4.509685 5.347106 2.714751 4.490035 5.959516 1.780496 0.000000 2.631045 4.103451 4.063208 4.213720 6.006574 2.196713 2.755121 1.102520 2.860657 3.456658 4.260294 4.019069 5.453466 5.131245 4.510070 6.522217 2.945296 2.539326 0.000000 3.787733 2.877372 4.630581 3.590559 6.029201 2.189396 2.770506 1.104118 3.529479 2.708722 4.191081 5.285099 4.052048 5.119770 6.012968 5.335204 2.428368 3.162599 1.794861 0.000000 2.609251 3.604157 4.030764 3.041649 7.040048 2.207872 3.509500 1.101526 2.830838 2.719767 4.819728 3.991963 4.644485 6.003577 5.017058 5.792630 3.696818 3.771697 1.783103 1.798379 0.000000 4.029438 3.759312 2.275272 4.153739 3.209403 2.864498 2.199122 4.322523 2.773939 3.399787 1.104906 4.749022 4.931729 2.114952 4.834912 4.852823 3.097623 2.580642 4.565469 4.786284 5.038384 0.000000 4.920037 2.525898 3.423755 3.764383 3.196394 2.918012 2.187330 4.267554 3.588869 2.832402 1.105467 5.947649 3.523559 2.103498 6.308751 3.432656 2.493023 3.097265 4.800031 4.341826 5.026421 1.779096 0.000000 2.123359 6.010081 2.440578 4.399628 7.588691 4.069001 5.036970 4.703144 2.572253 4.671320 5.374181 1.103611 6.994681 6.556274 2.192058 7.257683 6.024770 4.974480 4.751693 5.770788 4.476820 4.634008 5.833280 0.000000 2.055517 6.623188 3.748301 5.096749 8.415685 4.468451 5.537743 4.488900 3.269515 5.289943 6.299569 1.101269 7.683036 7.426185 2.198838 8.257049 6.381256 5.287184 4.289881 5.577554 4.068050 5.771262 6.849582 1.810738 0.000000 6.680773 2.056591 6.093448 3.761448 6.544707 4.439181 4.657198 4.821428 5.703540 3.278674 4.846640 7.999300 1.101443 5.693057 8.911266 2.199083 4.133417 5.709551 5.802852 4.214001 5.135826 5.573821 4.007617 7.927113 8.502381 0.000000 5.850436 2.124009 5.390240 2.455273 7.344869 4.042284 4.828233 4.432201 5.004192 2.578847 5.123725 7.037873 1.104002 6.307428 8.169313 2.189497 4.643911 5.857408 5.524818 4.134026 4.388689 5.556586 4.366936 6.850440 7.425499 1.811320 0.000000 3.446562 7.874287 4.135145 6.689026 8.046386 5.593780 6.099465 5.997306 4.200175 6.654074 6.481037 2.166598 9.080113 7.268110 1.105676 9.397998 7.102453 5.569173 5.566813 7.076138 5.975005 5.716989 7.259836 2.555185 2.539474 9.902670 9.071722 0.000000 2.728253 7.102547 4.006526 6.304352 7.187184 4.687445 5.053655 4.802760 3.625483 6.004172 5.757565 2.184691 8.444628 6.453240 1.103655 8.987635 5.931733 4.343975 4.144517 5.819346 4.935126 5.248105 6.636546 3.109401 2.552210 9.124540 8.499271 1.788560 0.000000 2.803288 6.575909 2.860177 5.777493 6.267839 4.353342 4.560329 5.041262 3.051467 5.502002 4.789837 2.182270 7.858750 5.497783 1.102719 8.113509 5.605204 4.025287 4.661831 6.045086 5.302019 4.024915 5.636687 2.516453 3.111869 8.629773 8.029453 1.787241 1.797456 0.000000 7.550126 3.448248 6.340120 4.138903 7.351411 5.623156 5.939760 6.469457 6.409864 4.200429 5.553025 8.576802 2.166656 6.470402 9.549281 1.105774 5.792870 7.043750 7.490342 6.197279 6.639185 5.933866 4.497621 8.174342 9.167093 2.544100 2.546283 10.397343 10.031289 9.164240 0.000000 6.083344 2.797369 4.666367 2.865539 6.538191 4.408094 4.858460 5.510465 4.896408 3.045176 4.382485 6.975882 2.181705 5.515792 7.923048 1.102662 5.023719 5.912904 6.477767 5.526110 5.668369 4.515130 3.429690 6.495301 7.631889 3.111638 2.517685 8.720652 8.493554 7.518207 1.787703 0.000000 6.865703 2.739675 5.432288 4.026618 5.600086 4.758100 4.669738 5.821239 5.585405 3.642262 4.025323 7.920994 2.186104 4.774169 8.659718 1.103924 4.545315 5.747694 6.708073 5.585892 6.259316 4.501219 2.925280 7.595483 8.662720 2.548976 3.109103 9.554389 9.095942 8.126852 1.787428 1.798190 0.000000 C11H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:15,16,8,12,13,11,7,14,9,10,6,5,3,4,1,2/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:8.2,9.3,10.3,12.1,13.1,14.1/rA:33OOO1O1N1CCCC3C3CCCC2CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s1;s2;s5s11;s12;s13;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5717260 0.3645126 0.2654588 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= 43165 LenC2= 7781 LenP2D= 25401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.22D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -783.634413439276 -783.742561286363 -0.108147847088 -783.794986284459 -0.052424998096 -783.310724038237 0.484262246222 -783.994770322813 -0.684046284576 -784.022299993093 -0.027529670280 -784.023387182270 -0.001087189177 -784.023513033601 -0.000125851331 -784.023531768053 -0.000018734452 -784.023535172551 -0.000003404497 -784.023587559498 -0.000052386948 -784.023587524096 0.000000035403 -784.023587769583 -0.000000245487 -784.023587996755 -0.000000227173 -784.023588018147 -0.000000021392 -784.023588018773 -0.000000000626 -784.023588019017 -0.000000000244 -784.023588019067 -0.000000000050 -784.023588019 18 7.802375237527e+02 -4.122337303699e+03 1.412664059889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615137. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.11D-15 1.00D-09 XBig12= 1.57D+02 4.94D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.11D-15 1.00D-09 XBig12= 1.00D+02 3.30D+00. 99 vectors produced by pass 2 Test12= 8.11D-15 1.00D-09 XBig12= 4.09D-01 5.74D-02. 99 vectors produced by pass 3 Test12= 8.11D-15 1.00D-09 XBig12= 1.65D-04 1.16D-03. 57 vectors produced by pass 4 Test12= 8.11D-15 1.00D-09 XBig12= 1.45D-08 1.14D-05. 5 vectors produced by pass 5 Test12= 8.11D-15 1.00D-09 XBig12= 1.87D-12 1.49D-07. 1 vectors produced by pass 6 Test12= 8.11D-15 1.00D-09 XBig12= 5.27D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 459 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.617 7.267 138.927 -2.128 1.553 111.391 218.284 27.571 243.918 -0.747 12.828 203.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006.300S 2018-04-10T14:07:04.000+02:00 -18.82142 -18.81919 -18.77498 -18.77237 -14.00759 -10.04455 -10.04271 -9.96960 -9.96611 -9.96403 -9.94390 -9.93753 -9.93012 -9.90772 -9.90410 -9.90306 -1.02519 -1.01911 -0.94626 -0.94215 -0.83099 -0.77921 -0.72002 -0.71370 -0.69914 -0.62313 -0.61392 -0.60710 -0.57771 -0.52821 -0.49947 -0.48222 -0.46353 -0.44514 -0.43396 -0.43199 -0.42902 -0.41860 -0.41039 -0.40246 -0.39759 -0.37913 -0.37163 -0.36129 -0.35749 -0.35513 -0.34943 -0.34573 -0.34228 -0.33445 -0.33018 -0.32630 -0.30593 -0.30279 -0.29464 -0.28346 -0.28243 -0.27199 -0.26604 -0.24168 -0.23811 -0.06462 -0.06047 -0.00718 -0.00196 0.02826 0.04794 0.06806 0.07422 0.08106 0.09158 0.09513 0.10063 0.11152 0.11736 0.12322 0.12920 0.13922 0.14230 0.14823 0.15505 0.15728 0.16225 0.16513 0.17098 0.17646 0.18044 0.18741 0.18927 0.19277 0.20116 0.20578 0.21955 0.22757 0.23413 0.23983 0.25142 0.25218 0.25735 0.26392 0.26819 0.27350 0.28347 0.29456 0.30414 0.30767 0.31065 0.31565 0.33270 0.34883 0.35237 0.35808 0.36707 0.37355 0.39067 0.40656 0.41383 0.42230 0.42992 0.44246 0.45343 0.46867 0.47954 0.49248 0.51746 0.51837 0.53048 0.55596 0.56730 0.57474 0.59730 0.64190 0.65336 0.71461 0.72691 0.74611 0.77861 0.78751 0.80365 0.80673 0.82833 0.84131 0.84845 0.85632 0.86843 0.89231 0.90915 0.91701 0.91993 0.93980 0.97088 0.98329 1.00424 1.02050 1.04646 1.06008 1.06092 1.07010 1.08077 1.08225 1.08869 1.11403 1.12387 1.12640 1.14341 1.15338 1.22303 1.23863 1.25667 1.28897 1.31296 1.35092 1.39693 1.49151 1.68460 1.70166 1.74565 1.76361 22.36103 22.47216 22.47749 22.48160 22.49884 22.59273 22.60324 22.60639 22.63346 22.66334 22.68024 31.49008 41.49527 41.50433 41.55063 41.55971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.254269 -0.273480 -0.246967 -0.216965 -0.023638 0.070565 -0.415044 -0.705391 0.226062 0.219027 -0.453953 -0.256772 -0.261960 -0.162599 -0.665710 -0.663871 0.246250 0.228220 0.235712 0.222873 0.248813 0.300681 0.262327 0.242171 0.227256 0.227968 0.237070 0.223121 0.227329 0.249943 0.223465 0.256462 0.225305 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 O O O O N C C C C C C C C C C C -0.254269 -0.273480 -0.246967 -0.216965 -0.023638 0.070565 0.059426 0.002007 0.226062 0.219027 0.109055 0.212655 0.203079 -0.162599 0.034682 0.041361 0.00000 -3.32018189e-01 -1.56162840e+00 6.19968818e-01 1.53616649e+02 7.26717673e+00 1.38926924e+02 -2.12789146e+00 1.55332940e+00 1.11390735e+02 -17.3406 -11.4922 -4.8180 -0.0010 -0.0007 -0.0005 6.4794 25.8719 37.5221 1 2 3 4 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