Gaussian 09 GINC-KIMIK2077 CBGUSER 000219500 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2,1/E:(2,3,4)(5,6)/CRV:8.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32068.inp" -scrdir="/scratch/" chk=000219500.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219500 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 4 5 6 7 4 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2145 1.5503 1.5492 1.5352 1.54 1.5556 1.5309 1.5391 1.5395 1.5254 1.1087 1.1075 1.1 1.0962 1.0959 1.0926 1.0991 1.0959 1.0963 1.0967 1.1004 1.0956 1.098 1.0939 1.1005 1.0944 1.0935 1.0967 1.0981 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 4 5 5 6 4 4 4 8 8 9 1 1 2 2 2 2 11 11 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 5 5 5 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 8 9 10 9 10 10 2 3 3 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 109.5569 111.0099 107.8408 110.3359 109.7299 108.3171 114.5769 105.8775 107.2302 110.3435 108.7599 109.9464 118.7405 117.6608 123.5826 113.6359 108.4632 110.1158 109.4818 109.4722 105.3339 112.3319 110.9034 111.3771 107.2475 107.7232 107.0024 111.7728 110.9544 111.4456 108.1186 108.1624 106.1533 110.8073 111.7045 111.9505 107.2593 107.0614 107.8153 110.9792 111.1451 112.2304 107.0954 107.3857 107.7701 110.8793 111.7093 111.5761 106.9068 107.6976 107.8532 112.0951 111.605 111.183 106.7548 107.5184 107.4218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 2 2 2 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 3 1 3 1 3 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 106.4743 -75.018 -131.419 47.0886 -12.9114 165.5962 -48.1954 -170.1954 75.021 -170.7042 67.2957 -47.4879 70.0216 -51.9785 -166.7621 -62.995 177.0041 57.9497 58.6571 -61.3438 179.6018 178.7853 58.7845 -60.27 176.5681 55.8011 -62.2657 57.2923 -63.4747 178.4585 -63.2137 176.0192 57.9525 -156.2642 25.2132 81.8972 -96.6254 -35.4607 146.0167 175.5672 56.0375 -64.9902 -65.0645 175.4058 54.3781 55.6114 -63.9184 175.0539 -175.4771 -56.4077 64.3618 60.0068 179.0762 -60.1543 -59.9564 59.113 179.8825 50.4977 -68.6383 170.5452 174.9155 55.7795 -65.037 -64.1642 176.6998 55.8833 65.3394 -54.3572 -174.2804 -173.2272 67.0762 -52.847 -58.2283 -177.9249 62.1519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 186 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= 5671 NPrTT= 27786 LenC2= 5551 LenP2D= 19362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00238 0.00251 0.00298 0.00315 0.00383 0.00454 0.00551 0.02017 0.02934 0.03579 0.04615 0.04704 0.04894 0.05048 0.05121 0.05287 0.05365 0.05396 0.05445 0.05456 0.05531 0.05567 0.05572 0.05614 0.05671 0.05722 0.05780 0.06012 0.06727 0.08746 0.12540 0.14211 0.14891 0.15179 0.15433 0.15742 0.15873 0.15981 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16049 0.16065 0.16093 0.16242 0.16284 0.18028 0.21905 0.24872 0.25934 0.27524 0.27806 0.28384 0.28571 0.28654 0.29303 0.29854 0.30278 0.32050 0.32753 0.33320 0.33558 0.33640 0.33708 0.33806 0.33909 0.33945 0.34066 0.34098 0.34106 0.34147 0.34159 0.34185 0.34192 0.34283 0.34369 0.34479 0.34715 0.39976 0.78923 RFO step: Lambda=-4.29647993D-07. 1 2 3 0.00210819 0.00000199 0.00000000 0.00000143 0.00000059 0.00000059 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.38832 2.95449 2.96876 2.94540 2.93534 2.97012 2.92909 2.95782 2.94040 2.91859 2.09559 2.08676 2.08332 2.09098 2.08855 2.09051 2.08213 2.08554 2.09133 2.08690 2.08349 2.09057 2.08657 2.08665 2.08145 2.09036 2.08956 2.09034 2.08659 2.08907 1.94075 1.94322 1.89208 1.90282 1.90503 1.87856 2.04688 1.84393 1.88487 1.90833 1.88508 1.88970 2.06416 2.03715 2.18061 2.01369 1.85643 1.91591 1.90761 1.91065 1.85216 1.97423 1.90031 1.93920 1.87700 1.89097 1.87882 1.90979 1.95267 1.93757 1.90226 1.89657 1.86356 1.89149 1.94964 1.97948 1.87353 1.87026 1.89490 1.90600 1.92704 1.95707 1.89228 1.88439 1.89553 1.93388 1.93837 1.91472 1.88218 1.90647 1.88719 1.95022 1.95019 1.92882 1.87370 1.87877 1.87882 2.01122 -1.18648 -2.14629 0.93920 -0.08305 3.00243 -0.85537 -2.97361 1.31293 -3.00439 1.16055 -0.83609 1.23120 -0.88704 -2.88368 -1.09842 3.09917 1.03286 1.04912 -1.03648 -3.10278 3.11341 1.02781 -1.03849 3.12725 1.01725 -1.06270 1.01081 -1.09919 3.10405 -1.05205 3.12113 1.04118 -2.73418 0.46273 1.41797 -1.66830 -0.60102 2.59590 3.13635 1.07588 -1.07241 -1.04942 -3.10989 1.02501 1.00329 -1.05718 3.07772 -3.04886 -0.96982 1.14649 1.01663 3.09566 -1.07122 -1.03318 1.04586 -3.12102 0.90538 -1.18613 3.01180 3.13511 1.04360 -1.04166 -1.08341 3.10826 1.02301 1.09485 -1.00498 -3.09668 -3.09797 1.08538 -1.00632 -1.07620 3.10715 1.01546 0.00014 0.00000 0.00000 0.00000 -0.00014 0.00004 0.00002 0.00000 -0.00006 0.00004 -0.00001 -0.00004 0.00006 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00004 0.00003 -0.00003 -0.00001 0.00003 0.00004 -0.00002 0.00000 0.00007 0.00010 -0.00017 0.00009 0.00000 -0.00004 -0.00008 0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00004 -0.00005 -0.00002 0.00003 0.00001 0.00004 0.00005 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00013 0.00026 0.00000 0.00002 -0.00012 0.00007 0.00045 -0.00012 -0.00002 0.00002 -0.00011 0.00010 -0.00003 -0.00007 0.00001 -0.00006 -0.00001 0.00001 -0.00011 0.00007 -0.00001 -0.00002 -0.00011 -0.00007 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00052 -0.00013 -0.00008 -0.00005 -0.00033 0.00006 0.00005 0.00019 0.00004 -0.00004 0.00005 -0.00032 0.00016 0.00016 -0.00030 0.00002 -0.00003 0.00003 -0.00014 0.00020 -0.00010 -0.00040 0.00000 0.00044 0.00001 0.00012 -0.00016 0.00005 -0.00009 0.00004 0.00005 -0.00007 0.00002 -0.00009 0.00036 -0.00027 -0.00019 0.00003 0.00015 -0.00006 0.00010 0.00029 -0.00014 -0.00021 -0.00001 -0.00004 -0.00001 -0.00005 0.00001 0.00011 -0.00002 -0.00004 -0.00004 0.00007 0.00002 0.00001 -0.00001 0.00020 0.00074 0.00040 0.00094 0.00035 0.00089 -0.00148 -0.00129 -0.00117 -0.00162 -0.00143 -0.00131 -0.00147 -0.00128 -0.00116 0.00068 0.00093 0.00087 0.00121 0.00146 0.00140 0.00082 0.00107 0.00100 0.00025 0.00022 0.00023 -0.00013 -0.00016 -0.00016 0.00008 0.00005 0.00006 0.00151 0.00097 0.00138 0.00085 0.00164 0.00111 0.00117 0.00124 0.00097 0.00142 0.00150 0.00123 0.00104 0.00111 0.00084 0.00030 0.00016 0.00042 0.00014 0.00000 0.00026 0.00029 0.00014 0.00041 -0.00115 -0.00113 -0.00107 -0.00102 -0.00100 -0.00094 -0.00122 -0.00120 -0.00114 0.00064 0.00067 0.00066 0.00050 0.00054 0.00053 0.00042 0.00045 0.00044 0.00007 0.00011 -0.00025 -0.00003 -0.00049 0.00033 -0.00005 -0.00044 -0.00012 0.00014 -0.00003 -0.00008 0.00011 0.00001 0.00016 0.00002 0.00009 0.00002 -0.00004 0.00011 0.00018 -0.00001 0.00003 0.00010 0.00004 -0.00001 0.00005 0.00000 0.00007 0.00005 0.00000 -0.00017 -0.00021 0.00021 0.00004 0.00014 -0.00032 -0.00018 0.00022 0.00017 -0.00018 0.00036 -0.00011 0.00021 -0.00012 0.00035 -0.00003 0.00005 -0.00041 0.00011 -0.00013 0.00003 -0.00001 -0.00032 0.00015 0.00000 0.00018 -0.00026 0.00003 -0.00014 0.00002 0.00023 0.00014 0.00005 -0.00015 -0.00004 0.00005 0.00015 -0.00003 0.00020 0.00021 -0.00041 0.00003 0.00001 -0.00004 0.00009 -0.00014 -0.00017 0.00004 0.00003 0.00016 0.00009 0.00013 -0.00014 -0.00004 -0.00008 0.00004 0.00101 0.00058 0.00116 0.00072 0.00110 0.00066 -0.00076 -0.00044 -0.00030 -0.00069 -0.00036 -0.00023 -0.00100 -0.00068 -0.00054 0.00005 -0.00015 -0.00017 0.00008 -0.00012 -0.00014 0.00032 0.00012 0.00010 0.00066 0.00079 0.00068 0.00076 0.00089 0.00079 0.00041 0.00054 0.00044 -0.00058 -0.00013 -0.00044 0.00000 -0.00087 -0.00043 0.00049 0.00049 0.00069 0.00016 0.00016 0.00035 0.00058 0.00058 0.00077 -0.00009 0.00020 0.00002 0.00032 0.00061 0.00044 0.00023 0.00053 0.00035 0.00075 0.00073 0.00073 0.00037 0.00036 0.00036 0.00068 0.00066 0.00066 0.00055 0.00045 0.00041 0.00045 0.00034 0.00031 0.00012 0.00002 -0.00002 0.00009 -0.00002 0.00001 -0.00003 -0.00046 0.00020 0.00002 0.00000 -0.00024 0.00011 -0.00001 -0.00019 0.00021 -0.00002 0.00009 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00025 -0.00002 0.00001 -0.00002 -0.00004 -0.00004 0.00006 0.00000 0.00006 0.00003 0.00052 -0.00030 -0.00029 0.00016 -0.00030 0.00020 -0.00027 0.00000 0.00025 0.00013 -0.00013 0.00004 0.00005 0.00037 -0.00042 0.00037 -0.00006 0.00009 -0.00055 0.00031 -0.00023 -0.00037 -0.00001 0.00011 0.00016 0.00011 0.00002 -0.00021 -0.00007 -0.00010 0.00007 0.00016 0.00017 -0.00005 0.00021 -0.00031 -0.00014 0.00018 0.00011 0.00014 0.00032 -0.00012 -0.00011 -0.00021 -0.00005 0.00006 -0.00015 -0.00021 0.00005 0.00013 0.00014 0.00005 0.00008 -0.00007 -0.00002 -0.00007 0.00003 0.00121 0.00132 0.00157 0.00167 0.00145 0.00155 -0.00224 -0.00173 -0.00147 -0.00231 -0.00180 -0.00154 -0.00247 -0.00196 -0.00170 0.00074 0.00078 0.00070 0.00130 0.00134 0.00126 0.00115 0.00119 0.00111 0.00091 0.00101 0.00091 0.00063 0.00073 0.00063 0.00050 0.00059 0.00050 0.00093 0.00084 0.00094 0.00085 0.00078 0.00068 0.00166 0.00174 0.00166 0.00158 0.00165 0.00158 0.00162 0.00169 0.00162 0.00021 0.00036 0.00045 0.00046 0.00061 0.00070 0.00052 0.00067 0.00076 -0.00039 -0.00040 -0.00033 -0.00065 -0.00065 -0.00058 -0.00055 -0.00055 -0.00048 0.00119 0.00112 0.00108 0.00095 0.00089 0.00084 0.00054 0.00047 0.00043 2.38841 2.95446 2.96877 2.94537 2.93488 2.97032 2.92911 2.95782 2.94016 2.91870 2.09558 2.08658 2.08353 2.09096 2.08863 2.09054 2.08216 2.08554 2.09130 2.08689 2.08374 2.09055 2.08658 2.08663 2.08141 2.09032 2.08962 2.09033 2.08665 2.08910 1.94126 1.94292 1.89178 1.90298 1.90474 1.87876 2.04661 1.84393 1.88512 1.90846 1.88495 1.88974 2.06422 2.03751 2.18019 2.01406 1.85637 1.91600 1.90706 1.91096 1.85192 1.97386 1.90030 1.93931 1.87716 1.89109 1.87884 1.90958 1.95261 1.93748 1.90233 1.89673 1.86373 1.89144 1.94985 1.97917 1.87339 1.87044 1.89502 1.90614 1.92735 1.95696 1.89217 1.88418 1.89549 1.93393 1.93821 1.91450 1.88224 1.90661 1.88733 1.95027 1.95028 1.92875 1.87368 1.87869 1.87885 2.01243 -1.18516 -2.14472 0.94086 -0.08160 3.00399 -0.85761 -2.97534 1.31146 -3.00670 1.15875 -0.83763 1.22873 -0.88900 -2.88538 -1.09768 3.09995 1.03356 1.05042 -1.03514 -3.10152 3.11456 1.02900 -1.03738 3.12816 1.01825 -1.06179 1.01145 -1.09846 3.10468 -1.05156 3.12172 1.04168 -2.73325 0.46357 1.41891 -1.66745 -0.60024 2.59658 3.13801 1.07761 -1.07075 -1.04784 -3.10824 1.02658 1.00491 -1.05548 3.07934 -3.04865 -0.96946 1.14693 1.01709 3.09627 -1.07052 -1.03265 1.04653 -3.12026 0.90499 -1.18653 3.01146 3.13447 1.04295 -1.04224 -1.08395 3.10772 1.02252 1.09604 -1.00386 -3.09560 -3.09702 1.08627 -1.00548 -1.07566 3.10763 1.01588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000034 0.006014 0.002108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.833834e-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 1 2 2 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 4 5 6 7 4 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2638 1.5634 1.571 1.5586 1.5533 1.5717 1.55 1.5652 1.556 1.5444 1.1089 1.1043 1.1024 1.1065 1.1052 1.1063 1.1018 1.1036 1.1067 1.1043 1.1025 1.1063 1.1042 1.1042 1.1015 1.1062 1.1057 1.1062 1.1042 1.1055 -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 = 0.0|-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 = 0.0|-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 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 4 4 4 5 5 6 4 4 4 8 8 9 1 1 2 2 2 2 11 11 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 5 5 5 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 5 6 7 6 7 7 8 9 10 9 10 10 2 3 3 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.1965 111.3383 108.408 109.0237 109.1504 107.6337 117.2774 105.6492 107.9949 109.3393 108.007 108.2721 118.2677 116.7198 124.9396 115.3759 106.3654 109.7736 109.2982 109.472 106.1207 113.1153 108.8798 111.108 107.5439 108.3448 107.6487 109.4229 111.88 111.0148 108.9914 108.6657 106.7742 108.3743 111.7061 113.4161 107.3451 107.1581 108.57 109.2057 110.411 112.1321 108.4196 107.9674 108.6061 110.8029 111.0602 109.7053 107.8412 109.2328 108.128 111.7397 111.7379 110.5133 107.3551 107.6455 107.6484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 2 2 2 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 3 1 3 1 3 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 115.2344 -67.9802 -122.9734 53.812 -4.7585 172.0268 -49.009 -170.3755 75.2254 -172.1387 66.4948 -47.9043 70.5427 -50.8238 -165.2229 -62.9349 177.5692 59.1786 60.1101 -59.3858 -177.7764 178.3853 58.8894 -59.5012 179.1781 58.284 -60.8884 57.9153 -62.9788 177.8488 -60.2783 178.8276 59.6552 -156.657 26.5127 81.2439 -95.5864 -34.4357 148.734 179.6996 61.6432 -61.4447 -60.1271 -178.1835 58.7286 57.4845 -60.5718 176.3402 -174.6866 -55.5669 65.6888 58.2484 177.3682 -61.3762 -59.1966 59.9232 -178.8212 51.8747 -67.9603 172.5633 179.6288 59.7939 -59.6826 -62.0746 178.0904 58.6139 62.7306 -57.5813 -177.4266 -177.5005 62.1877 -57.6576 -61.6614 178.0267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2,1/E:(2,3,4)(5,6)/CRV:8.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385169 0.000000 2.376713 2.736981 0.000000 1.214474 1.550298 1.555558 0.000000 3.344331 1.549245 3.378385 2.532104 0.000000 3.523427 1.535200 3.157953 2.543006 2.531817 0.000000 2.651685 1.539976 3.977110 2.497567 2.526364 2.492863 0.000000 3.665132 3.107113 1.530917 2.597001 3.202263 3.196630 4.608686 0.000000 3.058322 3.511846 1.539061 2.469500 4.538566 3.411832 4.546300 2.520051 0.000000 2.715711 3.900157 1.539474 2.491674 4.284041 4.624799 4.949456 2.495917 2.520961 0.000000 3.307921 2.573329 3.795156 2.923439 1.525418 3.905764 3.139432 3.840820 5.176528 4.162390 0.000000 4.218514 2.171905 4.411823 3.481458 1.108654 2.816591 2.680806 4.144640 5.445329 5.387299 2.164265 0.000000 3.921379 2.192468 3.224552 2.903155 1.107505 2.683294 3.481400 2.557565 4.409422 4.168018 2.163283 1.762121 0.000000 3.992173 2.202307 2.899527 2.843863 2.795673 1.099997 3.476585 2.497544 3.153996 4.402068 4.174603 3.211073 2.489314 0.000000 4.404887 2.181600 4.214086 3.502034 2.794101 1.096201 2.728316 4.076563 4.490525 5.655577 4.259446 2.631052 2.995354 1.768247 0.000000 3.565525 2.187290 3.360715 2.787632 3.497486 1.095870 2.747494 3.720713 3.140695 4.826660 4.740171 3.810837 3.717279 1.773373 1.762139 0.000000 3.732772 2.194007 4.871918 3.471956 2.765764 2.777533 1.092641 5.273493 5.437529 5.920935 3.515776 2.457375 3.720031 3.790337 2.560573 3.142368 0.000000 2.464216 2.188679 4.254332 2.706883 2.806331 3.463694 1.099144 5.013478 5.002605 4.911890 2.840783 3.051511 3.858155 4.346594 3.762161 3.745472 1.774527 0.000000 2.719857 2.192369 4.172061 2.766298 3.494338 2.730998 1.095864 5.018103 4.381780 5.170659 4.130850 3.700731 4.340024 3.763456 3.051938 2.528523 1.772360 1.754778 0.000000 4.499391 4.191315 2.176692 3.540251 4.256245 4.159831 5.679555 1.096307 2.813308 2.705926 4.788043 5.180570 3.515358 3.337376 5.027518 4.575964 6.361265 6.064778 6.026590 0.000000 3.854784 3.151062 2.188221 2.846630 2.724660 3.552453 4.626066 1.096709 3.487214 2.787430 3.129888 3.667874 1.961779 2.965743 4.279203 4.296494 5.205235 4.890351 5.246102 1.765818 0.000000 4.105677 2.957193 2.194112 2.919976 3.147364 2.546768 4.467155 1.100429 2.746919 3.474457 4.172416 3.882988 2.438250 1.612127 3.311795 3.112355 4.973834 5.087341 4.841168 1.766563 1.775440 0.000000 4.021402 4.497613 2.185476 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0.22590 0.85968 0.38206 0.88966 -1.36737 0.33433 -0.20878 -0.71800 -1.04966 -0.26638 -0.73828 -1.32810 -0.13455 -0.60866 -0.44137 -0.03652 0.12227 -0.29249 0.31749 -0.83207 -0.10810 0.27484 -0.03969 0.75181 -0.09031 -0.02751 -0.04719 -0.07597 -0.02240 0.02940 0.05351 0.06733 0.01409 -0.02278 0.06948 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85919 0.97105 0.85250 1.33604 0.97634 1.09666 0.41265 0.34318 0.19360 1.17434 0.81390 0.72708 0.50616 0.85360 0.86389 0.87265 0.02004 -0.02910 -0.04662 1.17434 0.81393 0.72736 0.49920 0.85629 0.86083 0.87142 0.04598 -0.02091 -0.02890 1.17467 0.81363 0.79118 0.43184 0.92385 0.65677 0.86782 0.00644 0.16779 0.02195 1.17429 0.81417 0.72269 0.64439 0.91440 0.85692 0.89064 0.19661 0.06218 0.13453 1.17422 0.81420 0.72365 0.71400 0.92968 0.90738 0.88558 0.23898 0.20072 0.17100 1.17422 0.81423 0.72452 0.70577 0.89268 0.91447 0.91323 0.20281 0.22768 0.18187 1.17422 0.81420 0.72348 0.71119 0.92948 0.91183 0.88250 0.23156 0.20219 0.16092 1.17423 0.81421 0.72502 0.71064 0.90790 0.87845 0.93498 0.21739 0.14789 0.24133 1.17423 0.81423 0.72456 0.70512 0.90100 0.90388 0.91504 0.21202 0.19670 0.19752 1.17420 0.81430 0.72391 0.69383 0.92585 0.90258 0.89884 0.23082 0.19120 0.16763 0.51338 0.27870 0.51775 0.25963 0.51841 0.27234 0.51377 0.26263 0.51540 0.26200 0.51629 0.27379 0.51135 0.24986 0.51375 0.26404 0.51410 0.26576 0.51682 0.25835 0.51850 0.27680 0.51393 0.26072 0.51251 0.24424 0.51790 0.24605 0.50822 0.23550 0.51597 0.27301 0.51555 0.27016 0.51616 0.26022 0.51331 0.25490 0.51499 0.26540 0.0818 0.3812 2.5520 2.5816 -67.8482 -69.8700 -76.2424 0.4238 -0.4886 -1.3108 3.4720 1.4502 -4.9222 0.4238 -0.4886 -1.3108 -5.9209 -7.5161 -8.0950 -0.6303 -1.7315 -3.5558 -0.0911 0.0979 -5.9900 -0.8381 -1271.2510 -645.7942 -570.7985 0.3892 21.3580 7.6357 28.0790 19.6336 18.3334 -328.8277 -304.0363 -204.5921 9.1009 9.9295 1.3060 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 0 136.1064 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2,1/E:(2,3,4)(5,6)/CRV:8.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431717 0.000000 2.419480 2.780164 0.000000 1.263842 1.563446 1.571719 0.000000 3.496794 1.571000 3.403087 2.586224 0.000000 3.543159 1.558638 3.277843 2.578202 2.548274 0.000000 2.679028 1.553318 4.039813 2.528029 2.545955 2.511768 0.000000 3.761988 3.236825 1.550007 2.665674 3.249264 3.469813 4.742141 0.000000 3.097222 3.555076 1.565209 2.499474 4.548344 3.478460 4.662220 2.541507 0.000000 2.752571 3.970485 1.555994 2.530308 4.402750 4.757577 4.999242 2.512922 2.529461 0.000000 3.579935 2.633059 3.823678 3.038642 1.544450 3.962944 3.202696 3.791061 5.237295 4.294758 0.000000 4.326076 2.163221 4.436008 3.508787 1.108938 2.787844 2.653160 4.226786 5.443696 5.498806 2.178786 0.000000 4.072033 2.204821 3.254677 2.954917 1.104268 2.685802 3.493504 2.613921 4.375810 4.332897 2.177560 1.768949 0.000000 4.039745 2.234704 3.036593 2.891441 2.828537 1.102447 3.504508 2.830139 3.168167 4.581487 4.244671 3.208901 2.512719 0.000000 4.419354 2.183991 4.323347 3.527260 2.759914 1.106498 2.717499 4.336176 4.573343 5.781042 4.251568 2.541719 2.953534 1.781893 0.000000 3.541634 2.211690 3.532782 2.832594 3.524753 1.105211 2.756177 4.047456 3.294445 4.970713 4.819057 3.778837 3.738145 1.789930 1.785316 0.000000 3.778853 2.186190 4.918485 3.495115 2.753698 2.736117 1.106251 5.391144 5.518711 5.977764 3.557948 2.391390 3.687773 3.755691 2.473016 3.090167 0.000000 2.573060 2.214136 4.321335 2.773308 2.831248 3.496166 1.101815 5.106384 5.149722 4.969739 2.913701 3.026479 3.883294 4.394703 3.746312 3.776586 1.797527 0.000000 2.662837 2.204604 4.252134 2.782474 3.520363 2.753904 1.103620 5.186483 4.534128 5.200870 4.206630 3.677882 4.357913 3.790247 3.066876 2.536270 1.795339 1.770266 0.000000 4.558313 4.310123 2.169957 3.584528 4.338434 4.409478 5.801234 1.106682 2.753532 2.699217 4.784900 5.300209 3.627759 3.645958 5.289244 4.872320 6.475702 6.153792 6.168561 0.000000 3.999171 3.381922 2.210936 2.969581 2.912845 3.931933 4.823321 1.104338 3.521014 2.775147 3.115358 3.904779 2.242391 3.418752 4.652890 4.686056 5.410848 5.017953 5.459275 1.781297 0.000000 4.219942 3.082586 2.230782 2.993283 3.096262 2.865315 4.630494 1.102535 2.817103 3.506899 4.034992 3.878782 2.307936 1.999121 3.609933 3.525497 5.103417 5.197259 5.075778 1.777708 1.791829 0.000000 4.052557 4.548926 2.193849 3.473861 5.365720 4.402147 5.738143 2.754603 1.106283 2.745070 5.987899 6.295069 5.024454 3.891032 5.466407 4.261824 6.577543 6.196541 5.640195 2.502970 3.771041 3.114511 0.000000 2.822084 3.886498 2.207830 2.688373 5.086987 3.949349 4.677795 3.507566 1.104163 2.768748 5.661750 5.957729 5.120809 3.904254 5.035877 3.531663 5.623644 5.078742 4.335218 3.753225 4.379757 3.847916 1.793034 0.000000 3.572455 3.385751 2.229666 2.801252 4.455575 2.838378 4.495512 2.823926 1.104207 3.513908 5.435480 5.191145 4.239989 2.450557 3.867723 2.539574 5.195422 5.192901 4.324628 3.150505 3.852792 2.651676 1.787954 1.793450 0.000000 2.417478 4.258106 2.202656 2.704149 4.936073 5.115492 4.998096 3.486510 2.789138 1.101456 4.767435 5.988310 5.068404 5.126331 6.154364 5.142154 6.059945 4.870321 5.020395 3.720948 3.791435 4.383233 3.121860 2.572433 3.815362 0.000000 3.046451 4.102563 2.209468 2.844471 4.180677 5.125660 5.082786 2.761376 3.509384 1.106171 3.720485 5.278721 4.146050 4.992295 6.047542 5.519466 6.008561 4.877330 5.475325 3.051130 2.563449 3.806103 3.759959 3.799958 4.392371 1.784210 0.000000 3.796823 4.880337 2.191816 3.497645 5.251893 5.461140 6.013314 2.739672 2.745079 1.105747 5.202115 6.349474 4.997140 5.100234 6.503014 5.644343 6.965019 6.050813 6.181542 2.456233 3.108572 3.752387 2.495497 3.089477 3.766712 1.799520 1.790930 0.000000 3.212417 2.938942 3.231568 2.748075 2.207819 4.296166 3.697997 3.295341 4.753002 3.383152 1.106159 3.112121 2.552839 4.440297 4.821332 5.053558 4.298752 3.353740 4.547166 4.173566 2.569489 3.828760 5.396435 5.160994 5.158583 3.894988 2.678360 4.264028 0.000000 3.519043 2.899153 4.418782 3.330159 2.206292 4.354981 2.900739 4.683036 5.749717 4.787142 1.104178 2.554903 3.107992 4.866307 4.574376 5.076465 3.239803 2.286553 3.884853 5.693259 4.107568 4.940872 6.596350 5.988439 5.962882 5.032085 4.227165 5.793040 1.780861 0.000000 4.671463 3.579065 4.674084 4.078600 2.191814 4.737764 4.149472 4.341075 6.124289 5.082590 1.105491 2.508047 2.511778 4.901270 4.875510 5.690573 4.305443 3.867263 5.203278 5.250998 3.480999 4.530786 6.785970 6.642845 6.295356 5.660153 4.384184 5.884696 1.785231 1.783667 0.000000 1.3725713 0.8357749 0.7910511 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= 149 149 149 149 149 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 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= 5671 NPrTT= 27786 LenC2= 5538 LenP2D= 19221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.76D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.252910807389 -467.392173641726 -0.139262834336 -467.565852017909 -0.173678376183 -467.060116655537 0.505735362372 -467.567672808724 -0.507556153188 -467.625061209718 -0.057388400993 -467.625222021403 -0.000160811686 -467.625252145649 -0.000030124246 -467.625253131598 -0.000000985949 -467.625272455589 -0.000019323992 -467.625272766661 -0.000000311072 -467.625272748849 0.000000017812 -467.625272774305 -0.000000025456 -467.625272776903 -0.000000002598 -467.625272776988 -0.000000000085 -467.625272776998 -0.000000000010 -467.625272777 16 4.657016000033e+02 -2.501021033820e+03 8.606280094412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21940553e-02 1.49956932e-01 1.00402801e+00 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003058199 -0.011313365 -0.070480730 0.001546522 -0.005909018 0.001999734 0.002060215 0.006135150 0.000898857 0.003240858 0.008092649 0.056397542 0.002625016 0.004495170 0.009518703 -0.001625875 -0.002752108 0.007854352 0.000002219 0.002507480 -0.008125438 0.000200134 0.001814689 0.007962329 -0.004304220 -0.006418538 -0.001992560 -0.003678736 -0.002998600 -0.008455906 0.002471193 0.004345293 -0.004386555 0.000278000 -0.002351873 -0.000968729 0.002320512 -0.001225425 -0.001421627 0.003893209 -0.003696269 0.000993591 0.006874422 0.000246484 0.001538266 -0.001805102 -0.005864575 -0.001891478 0.006597277 0.000045628 0.006317306 0.000560920 0.000247349 -0.002058531 -0.002548887 -0.005048758 -0.000722693 -0.006838180 0.000817440 0.000519568 -0.000043146 0.004441818 -0.000636887 -0.003828637 0.004040936 0.001765778 -0.005863720 0.003280451 0.003274735 0.000218712 -0.001509975 -0.004612649 0.003449022 -0.003763263 0.004482765 0.000409102 -0.001459670 -0.001048991 0.003883550 0.006775183 0.000270777 -0.006619371 0.000679233 0.005325502 -0.005417885 0.001638959 -0.001259458 0.002190756 -0.000841084 -0.003104902 0.002810319 0.005548609 0.002047328 0.070480730 0.010207105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -467.635608886860 -467.635747150541 -0.000138263681 -467.635747155252 -0.000000004711 -467.635728077194 0.000019078058 -467.635728127116 -0.000000049923 -467.635728356923 -0.000000229807 -467.635728535801 -0.000000178878 -467.635728547511 -0.000000011710 -467.635728547643 -0.000000000132 -467.635728547662 -0.000000000019 -467.635728547658 0.000000000005 -467.635728548 11 4.650583206339e+02 -2.477192329052e+03 8.491453859670e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 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 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 -18.746371 -9.978475 -9.923173 -9.920399 -9.897768 -9.890706 -9.888545 -9.888315 -9.883861 -9.877044 -9.873980 -0.943908 -0.747240 -0.731476 -0.665337 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1.466164 1.274923 1.575043 1.515093 1.941064 1.821475 1.670631 2.161187 1.274262 2.148009 2.495603 2.452070 2.389520 2.132235 2.222688 2.389137 2.058287 2.071396 2.114387 2.329459 2.062213 2.007662 1.891062 1.885228 2.166543 2.423730 2.291063 2.619917 2.928092 3.012460 3.079752 2.972576 2.953682 3.106783 3.129344 2.854847 2.729224 2.775820 2.779757 2.670861 2.637962 2.710368 2.609410 2.662878 2.627776 2.648132 2.761705 2.667122 2.772834 2.787837 2.666204 2.706329 2.687703 2.830258 2.668297 2.740238 3.167293 3.017506 5.216757 57.415049 57.407337 57.398790 57.402371 57.396640 57.387440 57.398960 57.385868 57.387559 57.390997 105.842054 4.650583206339D+02 PT1979.100S 2017-11-28T00:46:17.000+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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.173639 0.244055 0.200458 0.144068 -0.410815 -0.759406 -0.751486 -0.741562 -0.752058 -0.744285 -0.723150 0.207917 0.222625 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0.04106 -0.41886 -0.91893 -0.22859 -0.41876 0.52336 0.39425 0.28100 -0.32740 -0.06162 -0.72563 0.04309 1.32979 -0.42110 -0.00368 -0.60134 -1.10728 -1.31815 0.24726 -0.69317 -0.89744 0.26215 -0.30921 0.02688 -0.31440 -0.52219 -0.37613 0.00941 -0.74445 0.13463 0.18090 0.08819 0.55331 -0.07941 -0.03757 -0.01520 -0.09460 -0.02770 0.02617 -0.04915 0.06794 0.02097 -0.02416 0.04949 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85913 0.97448 0.87276 1.32997 0.97891 1.06084 0.42268 0.35544 0.22039 1.17441 0.81390 0.72508 0.53581 0.84195 0.85512 0.86361 0.04431 -0.01677 -0.04042 1.17441 0.81394 0.72542 0.52858 0.84310 0.85064 0.86302 0.06539 -0.00849 -0.01421 1.17478 0.81366 0.79253 0.45814 0.90891 0.65123 0.84025 0.01066 0.17153 0.01665 1.17432 0.81419 0.72283 0.65335 0.91117 0.84866 0.88723 0.17113 0.05432 0.14730 1.17426 0.81424 0.72369 0.71979 0.92405 0.89786 0.87887 0.23084 0.20036 0.17428 1.17426 0.81425 0.72440 0.70830 0.88166 0.91442 0.90613 0.19099 0.23746 0.17111 1.17425 0.81424 0.72327 0.71516 0.92353 0.90184 0.88000 0.21960 0.20233 0.17010 1.17427 0.81423 0.72444 0.71648 0.89643 0.87282 0.92752 0.20648 0.15022 0.23667 1.17427 0.81424 0.72446 0.70734 0.88936 0.90422 0.90611 0.20030 0.20751 0.18092 1.17424 0.81433 0.72281 0.70212 0.92018 0.88958 0.89755 0.23313 0.18042 0.17975 0.51327 0.28482 0.51851 0.25849 0.51501 0.27258 0.50953 0.27189 0.51076 0.26590 0.51145 0.29139 0.51056 0.25433 0.51006 0.26543 0.51002 0.27607 0.51270 0.26474 0.51516 0.27696 0.50989 0.27399 0.50986 0.24853 0.51375 0.25552 0.50760 0.23731 0.51118 0.28148 0.51105 0.28595 0.51207 0.26922 0.51101 0.26039 0.51077 0.27412 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.207138 0.202997 0.158207 0.161676 -0.384500 -0.738244 -0.722974 -0.724323 -0.719572 -0.708716 -0.714097 0.201915 0.223001 0.212406 0.218573 0.223341 0.197160 0.235109 0.224513 0.213905 0.222563 0.207881 0.216116 0.241608 0.230731 0.255087 0.207341 0.203006 0.218715 0.228603 0.215110 0.00000 6.51639614e-02 2.32009935e-01 1.08722543e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1656 0.5897 2.7635 2.8305 -67.7037 -70.2234 -76.4356 0.1087 -0.6811 -1.8839 3.7506 1.2308 -4.9814 0.1087 -0.6811 -1.8839 -5.3437 -4.6917 -5.7407 -0.0498 -0.5804 -2.5398 0.6872 2.1000 -5.0974 -1.1231 -1329.3627 -677.3942 -572.2358 8.3123 14.7862 16.6341 17.9747 12.6158 4.6693 -344.5627 -314.1704 -211.8779 6.0614 8.6905 5.0008 0 -467.6357285 3.044E-9 3.902E-5 2.788447,0.9150862,-3.7035332,0.0807845,-0.506409,-1.4006608 C01 [X(C10H20O1)] 0.065164 0.2320099 1.0872254 @ 0.000000505 -0.000037559 -0.000131628 0.000084789 -0.000016410 0.000083438 -0.000098659 0.000010756 0.000058033 0.000030838 -0.000066380 0.000028441 -0.000102922 -0.000030905 0.000009046 0.000034955 -0.000052155 -0.000039284 -0.000081797 0.000063142 0.000008112 0.000000891 0.000105380 -0.000065300 0.000017235 0.000044467 -0.000061624 0.000034623 -0.000005257 -0.000011483 0.000066596 0.000019446 -0.000010392 0.000000955 0.000046566 -0.000010704 0.000026563 -0.000035937 -0.000020457 -0.000053105 0.000052823 0.000019291 0.000000834 0.000004878 -0.000011764 0.000006586 -0.000041511 -0.000004190 0.000001744 0.000011355 0.000029224 -0.000001221 0.000027969 -0.000000121 -0.000019713 -0.000002284 0.000008895 0.000010433 0.000004438 -0.000013677 -0.000025328 0.000021087 0.000013562 0.000066523 -0.000058102 0.000039129 0.000003209 -0.000030471 0.000012700 -0.000018857 -0.000028364 0.000020108 0.000002361 0.000004665 0.000022102 0.000008160 0.000003711 0.000009792 0.000008723 -0.000015819 0.000013193 -0.000017166 -0.000014885 0.000037202 0.000008147 0.000013917 0.000002131 0.000000518 -0.000009295 -0.000037930 0.000003580 0.000010735 0.000004153 136.1064 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2,1/E:(2,3,4)(5,6)/CRV:8.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000219500 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2,1/E:(2,3,4)(5,6)/CRV:8.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32750.inp" -scrdir="/scratch/" chk=000219500-Freq.chk nprocshared=4 mem=3GB #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 000219500 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000354 0.000109 0.134474 0.024746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.635578e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.3529148625 150 344 150 44 44 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 0 136.1064 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2,1/E:(2,3,4)(5,6)/CRV:8.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431717 0.000000 2.419479 2.780164 0.000000 1.263841 1.563446 1.571719 0.000000 3.496795 1.571000 3.403087 2.586224 0.000000 3.543158 1.558638 3.277843 2.578203 2.548273 0.000000 2.679028 1.553318 4.039813 2.528029 2.545955 2.511768 0.000000 3.761987 3.236824 1.550007 2.665674 3.249265 3.469813 4.742141 0.000000 3.097222 3.555076 1.565209 2.499475 4.548345 3.478460 4.662220 2.541506 0.000000 2.752570 3.970485 1.555993 2.530308 4.402751 4.757577 4.999242 2.512922 2.529460 0.000000 3.579935 2.633059 3.823678 3.038642 1.544450 3.962944 3.202695 3.791061 5.237295 4.294758 0.000000 4.326076 2.163221 4.436009 3.508787 1.108938 2.787843 2.653160 4.226787 5.443697 5.498807 2.178786 0.000000 4.072033 2.204821 3.254677 2.954917 1.104268 2.685802 3.493505 2.613921 4.375810 4.332897 2.177560 1.768949 0.000000 4.039745 2.234704 3.036594 2.891442 2.828537 1.102447 3.504508 2.830139 3.168168 4.581487 4.244671 3.208901 2.512720 0.000000 4.419354 2.183991 4.323348 3.527261 2.759914 1.106498 2.717499 4.336177 4.573344 5.781042 4.251567 2.541719 2.953535 1.781894 0.000000 3.541634 2.211690 3.532782 2.832594 3.524753 1.105211 2.756177 4.047456 3.294446 4.970713 4.819057 3.778837 3.738146 1.789930 1.785316 0.000000 3.778854 2.186190 4.918485 3.495115 2.753697 2.736117 1.106252 5.391144 5.518712 5.977765 3.557948 2.391390 3.687773 3.755691 2.473016 3.090167 0.000000 2.573061 2.214137 4.321335 2.773308 2.831249 3.496167 1.101815 5.106385 5.149723 4.969740 2.913701 3.026480 3.883294 4.394704 3.746313 3.776587 1.797527 0.000000 2.662837 2.204604 4.252133 2.782473 3.520362 2.753904 1.103619 5.186483 4.534128 5.200869 4.206629 3.677882 4.357912 3.790246 3.066876 2.536269 1.795339 1.770266 0.000000 4.558312 4.310122 2.169957 3.584528 4.338434 4.409478 5.801234 1.106682 2.753532 2.699217 4.784899 5.300209 3.627758 3.645958 5.289244 4.872321 6.475702 6.153792 6.168560 0.000000 3.999171 3.381922 2.210937 2.969581 2.912845 3.931933 4.823321 1.104338 3.521014 2.775147 3.115358 3.904779 2.242390 3.418752 4.652890 4.686056 5.410848 5.017954 5.459274 1.781297 0.000000 4.219942 3.082585 2.230782 2.993283 3.096263 2.865315 4.630494 1.102535 2.817102 3.506898 4.034992 3.878782 2.307936 1.999121 3.609933 3.525497 5.103417 5.197260 5.075777 1.777707 1.791828 0.000000 4.052556 4.548925 2.193849 3.473861 5.365720 4.402146 5.738143 2.754602 1.106282 2.745069 5.987898 6.295069 5.024453 3.891032 5.466407 4.261824 6.577542 6.196541 5.640194 2.502970 3.771041 3.114510 0.000000 2.822084 3.886498 2.207830 2.688373 5.086987 3.949349 4.677795 3.507566 1.104163 2.768747 5.661750 5.957729 5.120808 3.904254 5.035878 3.531664 5.623645 5.078743 4.335218 3.753225 4.379757 3.847915 1.793034 0.000000 3.572455 3.385750 2.229667 2.801253 4.455575 2.838378 4.495512 2.823926 1.104207 3.513907 5.435479 5.191145 4.239989 2.450556 3.867724 2.539574 5.195422 5.192901 4.324627 3.150505 3.852792 2.651675 1.787954 1.793450 0.000000 2.417478 4.258106 2.202655 2.704148 4.936074 5.115492 4.998095 3.486509 2.789138 1.101455 4.767435 5.988310 5.068403 5.126331 6.154364 5.142154 6.059945 4.870321 5.020395 3.720948 3.791435 4.383232 3.121859 2.572433 3.815362 0.000000 3.046451 4.102562 2.209467 2.844471 4.180677 5.125659 5.082786 2.761375 3.509384 1.106171 3.720485 5.278721 4.146049 4.992295 6.047542 5.519466 6.008561 4.877330 5.475324 3.051129 2.563449 3.806102 3.759958 3.799958 4.392370 1.784210 0.000000 3.796823 4.880337 2.191816 3.497645 5.251894 5.461140 6.013314 2.739673 2.745078 1.105747 5.202115 6.349475 4.997140 5.100235 6.503015 5.644344 6.965020 6.050813 6.181542 2.456233 3.108574 3.752387 2.495497 3.089477 3.766712 1.799520 1.790931 0.000000 3.212417 2.938942 3.231568 2.748075 2.207819 4.296166 3.697997 3.295341 4.753002 3.383153 1.106158 3.112121 2.552838 4.440297 4.821332 5.053558 4.298752 3.353740 4.547166 4.173566 2.569489 3.828760 5.396434 5.160994 5.158583 3.894988 2.678360 4.264029 0.000000 3.519043 2.899153 4.418782 3.330158 2.206292 4.354980 2.900739 4.683036 5.749717 4.787142 1.104178 2.554903 3.107991 4.866307 4.574376 5.076465 3.239803 2.286553 3.884853 5.693258 4.107568 4.940872 6.596349 5.988439 5.962882 5.032085 4.227165 5.793040 1.780861 0.000000 4.671463 3.579066 4.674084 4.078600 2.191814 4.737765 4.149473 4.341076 6.124289 5.082590 1.105491 2.508048 2.511778 4.901270 4.875511 5.690574 4.305444 3.867264 5.203277 5.250997 3.480998 4.530786 6.785969 6.642844 6.295356 5.660152 4.384184 5.884696 1.785230 1.783667 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2,1/E:(2,3,4)(5,6)/CRV:8.3,11.1/rA:31O1CCC3CCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3725715 0.8357748 0.7910511 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= 5671 NPrTT= 27786 LenC2= 5538 LenP2D= 19221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.76D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.271226564450 -467.404403407417 -0.133176842967 -467.535617883159 -0.131214475742 -466.639662565549 0.895955317610 -467.528513974689 -0.888851409140 -467.635748684112 -0.107234709424 -467.635724606969 0.000024077144 -467.635797132109 -0.000072525140 -467.635799581105 -0.000002448996 -467.635699200027 0.000100381078 -467.635699502832 -0.000000302805 -467.635699327640 0.000000175192 -467.635699564383 -0.000000236744 -467.635699566183 -0.000000001800 -467.635699566362 -0.000000000179 -467.635699566364 -0.000000000001 -467.635699566 16 4.650584012985e+02 -2.477192426466e+03 8.491454107384e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 402653184 MDV= 338431542 LenX= 338431542 LenY= 338408601 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= 11325 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863827. 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= 11325 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= 4.86D-15 1.04D-09 XBig12= 1.18D+02 3.42D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 4.43D+01 1.56D+00. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 2.58D-02 1.41D-02. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 5.05D-06 1.52D-04. 36 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 1.99D-10 1.11D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 5.14D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 411 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.287 1.042 104.601 -0.456 0.413 104.350 175.127 1.808 161.154 -0.037 -1.571 192.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.300S 2017-11-28T00:53:06.000+01:00 -18.74636 -9.97846 -9.92318 -9.92039 -9.89777 -9.89070 -9.88857 -9.88832 -9.88386 -9.87705 -9.87398 -0.94390 -0.74724 -0.73148 -0.66534 -0.62084 -0.61495 -0.61010 -0.57569 -0.55526 -0.50679 -0.44236 -0.41717 -0.40829 -0.39893 -0.39706 -0.38513 -0.37143 -0.36261 -0.34900 -0.34353 -0.33669 -0.33151 -0.32866 -0.32028 -0.31485 -0.31097 -0.30207 -0.29983 -0.28535 -0.28036 -0.27840 -0.27003 -0.18787 -0.06093 0.06360 0.08588 0.09666 0.10210 0.10721 0.11022 0.11655 0.12077 0.12431 0.13374 0.14462 0.14686 0.15308 0.15809 0.16512 0.16752 0.17140 0.17852 0.18809 0.19210 0.20018 0.20469 0.21035 0.21807 0.21856 0.22727 0.23851 0.25532 0.26172 0.26877 0.28154 0.28923 0.29733 0.29968 0.30246 0.32181 0.33104 0.35008 0.35472 0.36102 0.37406 0.38590 0.38657 0.39065 0.41130 0.41578 0.42415 0.43239 0.46366 0.47940 0.48516 0.50134 0.52299 0.54297 0.58146 0.58531 0.59978 0.61114 0.62965 0.68861 0.75127 0.78032 0.82087 0.88170 0.89837 0.91759 0.94543 0.95860 0.96830 0.99021 1.01796 1.03388 1.04922 1.06175 1.06865 1.09878 1.11820 1.12850 1.13736 1.14821 1.15752 1.16518 1.18174 1.19691 1.21773 1.23345 1.25503 1.28144 1.30371 1.31335 1.36045 1.39027 1.45651 1.74895 22.43868 22.56382 22.59419 22.60824 22.63338 22.64398 22.65899 22.67057 22.68919 22.71548 41.57501 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.207223 0.203042 0.158279 0.161975 -0.384699 -0.738093 -0.723172 -0.724772 -0.719603 -0.708683 -0.714170 0.202002 0.223046 0.212347 0.218552 0.223298 0.197220 0.235124 0.224529 0.214013 0.222637 0.207998 0.216119 0.241614 0.230724 0.255088 0.207316 0.203021 0.218728 0.228616 0.215130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.207223 0.203042 0.158279 0.161975 0.040349 -0.083898 -0.066298 -0.080124 -0.031146 -0.043259 -0.051696 0.00000 -1.88710290e-02 5.94734416e-02 -1.11193245e+00 1.18287186e+02 1.04205673e+00 1.04601080e+02 -4.55804608e-01 4.12982332e-01 1.04349888e+02 -18.8253 -15.1813 0.0008 0.0009 0.0011 14.8757 30.3991 72.5910 84.3728 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 29.7813 72.5447 84.3529 160.7321 184.3821 203.1413 213.4347 221.2179 235.0441 245.5097 260.7362 278.9545 291.4984 303.2266 319.6220 356.9540 367.0915 388.0273 397.0016 442.9421 515.6788 531.9018 607.6680 734.5068 769.0021 792.8236 825.7053 902.2170 923.5055 933.9361 937.2933 947.4925 971.4122 997.2671 1011.0051 1017.2611 1034.6715 1049.1757 1067.8331 1166.6878 1189.8917 1202.5393 1207.7585 1228.0166 1242.4470 1293.8029 1321.8272 1365.7695 1370.2971 1377.6911 1392.2870 1396.2373 1403.4170 1450.6245 1453.3987 1462.2751 1463.7852 1468.2929 1474.5910 1474.9527 1476.6165 1481.6418 1484.3503 1490.9732 1492.8216 1502.3420 1575.7568 2977.1228 2978.6943 2979.3808 2980.2492 2982.8781 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