Gaussian 09 GINC-KIMIK2023 CBGUSER 000257049 EM64L-G09RevD.01 23-Feb-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 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,7,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13,14,15)/CRV:12.1,13.1,14.1,15.1/rA:33O1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s5s7;s6s7;s8;s9;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20739.inp" -scrdir="/scratch/" chk=000257049.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 000257049 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 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 5 6 10 11 8 9 10 11 12 16 17 13 18 19 20 21 22 23 14 24 25 15 26 27 28 29 30 31 32 33 1.2169 1.2169 1.2152 1.2152 1.5113 1.5113 1.5448 1.5448 1.5589 1.5589 1.5347 1.1156 1.1084 1.5347 1.1084 1.1156 1.1132 1.1176 1.1132 1.1176 1.5264 1.1103 1.1093 1.5264 1.1103 1.1092 1.0967 1.0964 1.0969 1.0969 1.0964 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 3 2 2 4 8 8 8 9 9 10 7 7 7 12 12 16 7 7 7 13 13 18 5 5 5 7 7 20 6 6 6 7 7 22 8 8 8 14 14 24 9 9 9 15 15 26 12 12 12 28 28 29 13 13 13 31 31 32 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 10 10 4 11 11 9 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 125.6293 116.1946 118.169 125.6299 116.1786 118.1841 108.9961 109.5585 111.5101 111.5231 109.5659 105.6765 114.7923 108.5946 110.1878 108.7709 109.4954 104.4793 114.7989 110.1891 108.5878 109.4955 108.7649 104.4835 112.737 108.1975 108.1189 110.9876 109.2989 107.3165 112.7484 108.1925 108.1122 110.9866 109.3115 107.3036 111.2015 110.4575 110.1348 109.2065 109.4254 106.2867 111.1976 110.4592 110.1314 109.2033 109.4272 106.2943 111.7138 111.1485 111.839 107.1543 107.3702 107.363 111.8392 111.1461 111.7141 107.3673 107.3717 107.1504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 20 21 7 20 21 7 22 23 7 22 23 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 116.3598 -6.771 -122.6985 -64.5599 172.3094 56.3818 116.6368 -6.4968 -122.4031 -64.2938 172.5726 56.6663 -173.5785 64.4584 -49.4182 64.1408 -57.8223 -171.6989 -52.4896 -174.4527 71.6707 -173.6078 -49.4414 64.4373 -52.5199 71.6466 -174.4747 64.1229 -171.7106 -57.832 74.1181 -164.3194 -46.1479 -46.6415 74.921 -166.9075 -165.6265 -44.064 74.1074 -46.6342 74.9292 -166.9079 74.1219 -164.3147 -46.1517 -165.6033 -44.0399 74.123 -169.3129 69.2667 -47.8353 -47.4455 -168.8659 74.0321 66.1612 -55.2592 -172.3613 -169.3881 69.1971 -47.9131 66.0792 -55.3356 -172.4458 -47.5294 -168.9442 73.9456 -59.4794 -179.1129 60.904 62.6691 -56.9643 -176.9475 178.6297 58.9962 -60.9869 61.0347 -178.9783 -59.3511 -176.8194 -56.8324 62.7948 -60.8506 59.1364 178.7635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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= 8001 NPrTT= 40272 LenC2= 7495 LenP2D= 25023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00121 0.00222 0.00291 0.00338 0.00392 0.00412 0.00557 0.00632 0.00739 0.03178 0.03336 0.03711 0.03740 0.04397 0.04667 0.04693 0.04719 0.04802 0.04922 0.05018 0.05045 0.05245 0.05359 0.05549 0.05556 0.05563 0.05571 0.06130 0.06604 0.07253 0.08051 0.08086 0.08337 0.09186 0.09266 0.09302 0.11732 0.12012 0.12428 0.12711 0.12773 0.12932 0.15634 0.15914 0.15971 0.16001 0.16011 0.16019 0.16116 0.19413 0.21677 0.21935 0.22091 0.22274 0.22894 0.23654 0.25359 0.25450 0.25774 0.26554 0.27312 0.27708 0.28828 0.29001 0.29340 0.29668 0.29857 0.30080 0.31455 0.31603 0.31864 0.32070 0.32112 0.32274 0.32410 0.32555 0.32682 0.32778 0.32804 0.33006 0.33141 0.34022 0.34033 0.34046 0.34073 0.34081 0.34340 0.36716 0.67921 0.95135 0.96763 0.97568 RFO step: Lambda=-7.95969530D-09. 1 2 0.00088429 0.00000060 0.00000053 0.00000000 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 A59 A60 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.43365 2.43364 2.43332 2.43328 2.87219 2.87209 2.95389 2.95404 2.96373 2.96355 2.92276 2.09352 2.09285 2.92290 2.09301 2.09362 2.08121 2.08127 2.08127 2.08108 2.91969 2.09102 2.09127 2.91965 2.09092 2.09117 2.08979 2.08786 2.08972 2.08984 2.08785 2.08982 2.17530 2.05359 2.05419 2.17524 2.05355 2.05430 1.89878 1.94537 1.94682 1.94573 1.94530 1.78065 2.05655 1.88019 1.88087 1.89432 1.89344 1.84783 2.05643 1.88112 1.88041 1.89398 1.89417 1.84699 1.95844 1.84918 1.84865 1.93694 1.93774 1.92925 1.95851 1.84948 1.84868 1.93655 1.93723 1.92982 1.93706 1.92236 1.92601 1.89681 1.89436 1.88611 1.93719 1.92275 1.92490 1.89640 1.89507 1.88642 1.93702 1.94054 1.93554 1.88162 1.88524 1.88156 1.93597 1.94057 1.93691 1.88135 1.88510 1.88160 1.54965 -0.56669 -2.61655 -1.57750 2.58934 0.53948 1.53606 -0.58005 -2.63071 -1.59121 2.57587 0.52521 -3.13801 0.99658 -0.99004 0.99270 -1.15590 3.14067 -0.98511 -3.13371 1.16286 -3.14023 -0.99140 0.99446 -0.98797 1.16086 -3.13646 0.98914 3.13797 -1.15935 1.05211 3.11725 -1.01290 -1.07339 0.99174 -3.13840 3.13176 -1.08629 1.06675 -1.07923 0.98607 3.13920 1.04699 3.11229 -1.01776 3.12533 -1.09255 1.06058 -3.10853 1.07325 -1.00778 -0.96709 -3.06850 1.13366 1.03305 -1.06836 3.13380 -3.11964 1.06231 -1.01865 1.02123 -1.08001 3.12222 -0.97812 -3.07936 1.12287 -1.03815 -3.13248 1.05743 1.07834 -1.01599 -3.10926 3.12562 1.03128 -1.06199 1.05434 -3.13554 -1.04128 -3.11205 -1.01875 1.07551 -1.06425 1.02906 3.12332 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00005 0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00116 -0.00112 -0.00116 -0.00114 -0.00110 -0.00114 -0.00118 -0.00113 -0.00117 -0.00114 -0.00108 -0.00113 0.00013 0.00011 0.00010 0.00011 0.00009 0.00008 0.00015 0.00013 0.00012 0.00016 0.00014 0.00014 0.00013 0.00011 0.00011 0.00013 0.00011 0.00011 -0.00064 -0.00063 -0.00063 -0.00067 -0.00066 -0.00066 -0.00067 -0.00066 -0.00065 -0.00069 -0.00070 -0.00070 -0.00065 -0.00065 -0.00066 -0.00062 -0.00063 -0.00063 0.00016 0.00019 0.00017 0.00016 0.00019 0.00018 0.00016 0.00019 0.00018 0.00021 0.00025 0.00022 0.00020 0.00024 0.00021 0.00023 0.00027 0.00024 0.00006 0.00005 0.00007 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 0.00008 0.00007 0.00007 0.00003 0.00002 0.00002 0.00005 0.00004 0.00004 -0.00001 -0.00001 0.00004 0.00004 -0.00007 -0.00010 0.00000 -0.00008 0.00008 0.00005 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 0.00007 0.00000 -0.00001 -0.00004 -0.00007 0.00007 0.00003 0.00002 -0.00003 -0.00007 -0.00003 -0.00004 0.00000 0.00002 -0.00004 0.00002 0.00004 0.00001 0.00003 0.00004 -0.00007 -0.00004 0.00004 -0.00004 0.00007 0.00004 -0.00006 -0.00006 0.00005 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00012 -0.00005 -0.00013 -0.00015 -0.00008 -0.00016 0.00023 0.00028 0.00017 0.00018 0.00023 0.00012 0.00021 0.00017 0.00017 0.00014 0.00010 0.00011 0.00019 0.00015 0.00015 0.00032 0.00024 0.00030 0.00043 0.00035 0.00041 0.00032 0.00024 0.00030 -0.00038 -0.00039 -0.00042 -0.00048 -0.00049 -0.00051 -0.00039 -0.00040 -0.00042 -0.00021 -0.00019 -0.00021 -0.00018 -0.00016 -0.00018 -0.00025 -0.00023 -0.00024 -0.00011 -0.00010 -0.00013 -0.00004 -0.00003 -0.00006 -0.00012 -0.00011 -0.00014 0.00009 0.00007 0.00008 0.00015 0.00013 0.00014 0.00011 0.00010 0.00010 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00013 0.00014 0.00013 0.00011 0.00011 0.00011 0.00013 0.00013 0.00013 -0.00001 -0.00001 0.00003 0.00003 -0.00009 -0.00012 -0.00002 -0.00008 0.00009 0.00008 0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00008 0.00001 0.00001 0.00002 -0.00005 -0.00007 0.00005 0.00002 0.00004 0.00000 -0.00010 -0.00002 -0.00002 0.00003 0.00002 -0.00009 0.00003 0.00003 -0.00002 0.00008 0.00004 -0.00012 -0.00002 0.00006 -0.00005 0.00010 0.00005 -0.00011 -0.00004 0.00007 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00006 0.00005 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00128 -0.00117 -0.00129 -0.00129 -0.00118 -0.00130 -0.00096 -0.00085 -0.00101 -0.00095 -0.00085 -0.00101 0.00034 0.00028 0.00028 0.00025 0.00019 0.00019 0.00034 0.00028 0.00028 0.00049 0.00038 0.00044 0.00057 0.00046 0.00052 0.00045 0.00035 0.00041 -0.00102 -0.00102 -0.00104 -0.00115 -0.00115 -0.00117 -0.00106 -0.00105 -0.00108 -0.00090 -0.00089 -0.00091 -0.00083 -0.00081 -0.00083 -0.00087 -0.00086 -0.00087 0.00005 0.00009 0.00005 0.00012 0.00016 0.00012 0.00004 0.00008 0.00004 0.00030 0.00032 0.00030 0.00035 0.00037 0.00035 0.00034 0.00037 0.00034 -0.00001 -0.00001 0.00001 -0.00007 -0.00007 -0.00006 -0.00003 -0.00004 -0.00002 0.00021 0.00021 0.00021 0.00014 0.00013 0.00014 0.00017 0.00017 0.00017 2.43364 2.43363 2.43336 2.43331 2.87210 2.87197 2.95387 2.95396 2.96382 2.96363 2.92280 2.09353 2.09284 2.92292 2.09299 2.09363 2.08121 2.08125 2.08126 2.08107 2.91969 2.09102 2.09125 2.91965 2.09093 2.09116 2.08979 2.08786 2.08972 2.08984 2.08785 2.08982 2.17527 2.05360 2.05421 2.17522 2.05355 2.05432 1.89887 1.94538 1.94683 1.94575 1.94525 1.78058 2.05660 1.88021 1.88090 1.89432 1.89334 1.84781 2.05642 1.88114 1.88043 1.89390 1.89420 1.84702 1.95842 1.84926 1.84869 1.93681 1.93772 1.92931 1.95846 1.84957 1.84874 1.93644 1.93718 1.92989 1.93704 1.92233 1.92604 1.89680 1.89435 1.88615 1.93717 1.92269 1.92495 1.89642 1.89505 1.88644 1.93702 1.94053 1.93554 1.88162 1.88525 1.88156 1.93596 1.94056 1.93692 1.88135 1.88511 1.88160 1.54837 -0.56786 -2.61785 -1.57879 2.58816 0.53818 1.53510 -0.58090 -2.63171 -1.59217 2.57502 0.52421 -3.13767 0.99686 -0.98976 0.99295 -1.15571 3.14086 -0.98478 -3.13343 1.16314 -3.13975 -0.99102 0.99490 -0.98741 1.16132 -3.13594 0.98960 3.13832 -1.15893 1.05109 3.11623 -1.01394 -1.07454 0.99060 -3.13957 3.13070 -1.08734 1.06567 -1.08014 0.98518 3.13829 1.04616 3.11148 -1.01859 3.12446 -1.09341 1.05970 -3.10848 1.07334 -1.00773 -0.96697 -3.06834 1.13378 1.03309 -1.06828 3.13384 -3.11934 1.06263 -1.01835 1.02158 -1.07964 3.12256 -0.97778 -3.07899 1.12321 -1.03816 -3.13249 1.05743 1.07828 -1.01606 -3.10932 3.12558 1.03125 -1.06201 1.05455 -3.13533 -1.04107 -3.11192 -1.01861 1.07565 -1.06408 1.02923 3.12349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.004636 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.358809e-08 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 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 5 6 10 11 8 9 10 11 12 16 17 13 18 19 20 21 22 23 14 24 25 15 26 27 28 29 30 31 32 33 1.2878 1.2878 1.2877 1.2876 1.5199 1.5198 1.5631 1.5632 1.5683 1.5682 1.5467 1.1078 1.1075 1.5467 1.1076 1.1079 1.1013 1.1014 1.1014 1.1013 1.545 1.1065 1.1067 1.545 1.1065 1.1066 1.1059 1.1048 1.1058 1.1059 1.1048 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 3 2 2 4 8 8 8 9 9 10 7 7 7 12 12 16 7 7 7 13 13 18 5 5 5 7 7 20 6 6 6 7 7 22 8 8 8 14 14 24 9 9 9 15 15 26 12 12 12 28 28 29 13 13 13 31 31 32 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 10 10 4 11 11 9 10 11 10 11 11 12 16 17 16 17 17 13 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 124.6355 117.6622 117.6967 124.632 117.6595 117.7029 108.7921 111.4616 111.5447 111.4823 111.4576 102.0238 117.8319 107.7267 107.7658 108.5368 108.486 105.873 117.8249 107.78 107.7393 108.5173 108.5282 105.8246 112.2103 105.9502 105.9201 110.9782 111.0242 110.5379 112.2146 105.9672 105.9217 110.9561 110.995 110.5703 110.9854 110.1433 110.352 108.6791 108.5389 108.0662 110.9928 110.1656 110.2885 108.6556 108.5795 108.0839 110.9828 111.1848 110.8986 107.8088 108.0166 107.8054 110.9231 111.1863 110.9767 107.7932 108.0085 107.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 1 1 1 3 3 3 2 2 2 4 4 4 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 20 21 7 20 21 7 22 23 7 22 23 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 88.7883 -32.4691 -149.9174 -90.3842 148.3584 30.9101 88.0096 -33.2343 -150.7284 -91.1697 147.5865 30.0924 -179.7949 57.0997 -56.7249 56.8773 -66.2282 179.9473 -56.4429 -179.5483 66.6271 -179.9222 -56.8032 56.9785 -56.6067 66.5122 -179.7061 56.6737 179.7927 -66.4256 60.2817 178.6053 -58.0347 -61.5008 56.8228 -179.8172 179.4366 -62.2398 61.1202 -61.8356 56.4975 179.8627 59.9882 178.3213 -58.3135 179.0683 -62.5986 60.7666 -178.1054 61.4926 -57.7414 -55.41 -175.812 64.954 59.1892 -61.2127 179.5533 -178.7422 60.8658 -58.3644 58.512 -61.8801 178.8898 -56.0422 -176.4342 64.3356 -59.4817 -179.478 60.5862 61.7846 -58.2117 -178.1475 179.0846 59.0882 -60.8475 60.4092 -179.6531 -59.6609 -178.3076 -58.3698 61.6223 -60.977 58.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,7,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13,14,15)/CRV:12.1,13.1,14.1,15.1/rA:33O1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s5s7;s6s7;s8;s9;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.741238 0.000000 2.163432 6.197306 0.000000 6.193808 2.163429 5.897746 0.000000 1.216931 5.871703 1.215167 5.510583 0.000000 5.870056 1.216935 5.512163 1.215153 5.094347 0.000000 3.417843 3.419797 3.018967 3.017247 2.556471 2.556609 0.000000 4.283194 3.444089 3.020753 3.398641 3.166708 2.932532 1.544813 0.000000 3.440400 4.284944 3.402343 3.019436 2.932663 3.167031 1.544788 2.515231 0.000000 2.321373 4.549628 2.344082 4.472099 1.511336 3.850269 1.558906 2.535554 2.565846 0.000000 4.548451 2.321189 4.473067 2.344264 3.850201 1.511349 1.558856 2.565627 2.535606 2.484649 0.000000 5.122156 3.307383 3.747938 4.152596 3.947726 3.327126 2.594215 1.534672 3.919387 3.107883 3.033303 0.000000 3.304414 5.122238 4.156576 3.748172 3.328076 3.947794 2.594274 3.919463 1.534655 3.033982 3.107904 5.180514 0.000000 6.109952 4.389861 4.335043 5.239871 4.893524 4.564167 3.923233 2.525765 5.037029 4.393057 4.509589 1.526408 6.426888 0.000000 4.385096 6.111113 5.243473 4.336772 4.564149 4.894742 3.923364 5.036974 2.525716 4.509911 4.393887 6.426861 1.526436 7.554332 0.000000 3.933871 4.554734 2.269819 4.326831 2.794402 4.001437 2.174849 1.115563 2.774141 2.736706 3.519247 2.168295 4.167982 2.662519 5.186061 0.000000 5.132607 3.232632 3.901499 2.879416 4.090262 2.719300 2.190188 1.108437 2.672914 3.501881 2.912255 2.172386 4.168132 2.819571 5.034169 1.758252 0.000000 3.228016 5.135181 2.883918 3.899503 2.719174 4.090639 2.190145 2.673084 1.108388 2.912288 3.501881 4.168351 2.172337 5.034394 2.818794 2.471819 2.833858 0.000000 4.551025 3.935742 4.330514 2.268095 4.001495 2.794761 2.174791 2.773878 1.115635 3.519438 2.736799 4.167535 2.168257 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13261 0.85892 0.98295 0.91157 1.07670 1.09045 1.18081 0.25050 0.31952 0.37454 1.13261 0.85892 0.98296 0.91157 1.08618 1.09045 1.17130 0.25470 0.31996 0.36991 1.13260 0.85892 0.98231 0.90946 1.36425 0.98856 0.99850 0.42840 0.25943 0.25634 1.13260 0.85892 0.98230 0.90950 1.36814 0.98879 0.99442 0.42957 0.25993 0.25466 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1.287831 5.733425 1.287658 5.754748 0.000000 5.736008 1.287828 5.752077 1.287635 5.101724 0.000000 3.269052 3.262086 3.283453 3.290379 2.563570 2.563513 0.000000 3.981782 3.182512 3.199533 4.031981 3.071937 3.089326 1.563133 0.000000 3.188588 3.968545 4.017681 3.207980 3.084753 3.068911 1.563210 2.541906 0.000000 2.405418 4.554269 2.405708 4.558567 1.519895 3.840250 1.568340 2.587854 2.588237 0.000000 4.555876 2.405337 4.556954 2.405724 3.840286 1.519845 1.568244 2.589053 2.587776 2.437994 0.000000 4.870359 3.435099 3.424926 4.911236 3.703829 3.725991 2.663272 1.546659 3.985767 3.161263 3.158941 0.000000 3.435191 4.855942 4.901028 3.420858 3.721319 3.695190 2.663303 3.985770 1.546731 3.159177 3.159228 5.308653 0.000000 5.893172 4.278028 4.199708 5.999120 4.780834 4.859214 3.998165 2.547723 5.077338 4.563135 4.587991 1.545034 6.532219 0.000000 4.266517 5.884959 5.976495 4.210589 4.844427 4.781543 3.998447 5.077597 2.547877 4.583531 4.566415 6.532477 1.545013 7.588911 0.000000 3.531980 4.227513 2.681278 4.883564 2.745102 4.084313 2.173758 1.107841 2.717784 2.850303 3.528733 2.170005 4.190498 2.734420 5.098648 0.000000 4.829774 2.651673 4.249047 3.602209 4.069185 2.769023 2.174018 1.107488 2.715125 3.527970 2.855654 2.169082 4.189464 2.764073 5.085132 1.767762 0.000000 2.660880 4.817315 3.582893 4.260005 2.762730 4.067993 2.174336 2.716059 1.107573 2.853892 3.528089 4.190849 2.169617 5.083567 2.759236 2.421279 2.993710 0.000000 4.234613 3.516166 4.867560 2.697940 4.080070 2.744211 2.174033 2.717004 1.107897 3.528375 2.852150 4.189298 2.169997 5.099745 2.739546 3.000397 2.419458 1.767311 0.000000 2.498552 5.033947 3.215318 4.596563 2.107839 4.106789 2.215710 3.548056 2.821874 1.101327 2.679890 4.188847 2.805013 5.633943 4.255956 3.836427 4.366129 3.214894 3.828485 0.000000 3.220138 4.612126 2.491649 5.030704 2.107464 4.109869 2.216322 2.831579 3.548881 1.101363 2.670435 2.818916 4.181743 4.248237 5.647164 3.225394 3.836250 3.845296 4.366921 1.810249 0.000000 5.037954 2.502263 4.601215 3.212835 4.110988 2.108047 2.215370 2.820121 3.547811 2.682821 1.101362 2.801929 4.188540 4.257448 5.637427 3.826503 3.213268 4.366086 3.836418 3.055071 2.441201 0.000000 4.606426 3.222637 5.026252 2.488189 4.104979 2.107369 2.215789 3.549112 2.833154 2.666748 1.101262 4.180029 2.818642 5.649605 4.254424 4.366409 3.847808 3.836647 3.230890 2.433999 3.017287 1.810549 0.000000 5.592014 2.759250 4.323164 4.511795 4.434143 3.239951 2.946451 2.189807 4.345721 3.550803 2.851547 1.106521 5.537386 2.169466 6.829124 3.091428 2.514903 4.793470 4.441603 4.430327 3.092503 2.240557 3.882535 0.000000 4.483146 4.301891 2.756324 5.583495 3.218132 4.410858 2.922154 2.192576 4.336125 2.825464 3.497866 1.106655 5.517189 2.167737 6.826980 2.544115 3.093542 4.451389 4.784627 3.856682 2.217575 3.019392 4.362643 1.791248 0.000000 2.759030 5.573753 4.505001 4.310059 3.235257 4.418709 2.942092 4.344113 2.190117 2.846401 3.539475 5.534571 1.106468 6.825551 2.169103 4.443708 4.790983 2.520233 3.091861 2.235998 3.877431 4.421412 3.078110 5.834415 5.521658 0.000000 4.307127 4.467288 5.582827 2.738983 4.414532 3.205337 2.925648 4.336827 2.191788 3.507060 2.827161 5.519075 1.106599 6.829118 2.168207 4.786262 4.447914 3.093298 2.538933 3.032744 4.374841 3.861480 2.225546 5.526552 5.779213 1.791362 0.000000 6.507404 3.931907 5.054509 5.746265 5.488157 4.691895 4.297730 2.803897 5.185892 5.174187 4.771415 2.198577 6.677740 1.105870 7.610534 3.078387 2.561663 5.252235 4.968302 6.201319 4.994582 4.556444 5.867966 2.531882 3.096906 7.136195 6.922140 0.000000 6.677070 4.858891 4.788649 6.762291 5.489852 5.553466 4.845755 3.516082 6.056763 5.232750 5.248729 2.200358 7.458927 1.104846 8.592783 3.760164 3.777151 6.107576 6.117321 6.284544 4.711945 4.713121 6.290409 2.511235 2.514747 7.693723 7.689736 1.786336 0.000000 5.588087 5.133270 3.804968 6.622942 4.565314 5.565792 4.283809 2.811467 5.183913 4.706405 5.182910 2.197481 6.665699 1.105832 7.615433 2.538524 3.138775 4.950403 5.284329 5.805274 4.502783 4.982234 6.195084 3.097201 2.522383 6.886622 7.128506 1.789492 1.786266 0.000000 5.122620 5.585535 6.598249 3.829338 5.551498 4.574763 4.286814 5.184631 2.810607 5.181760 4.717452 6.667666 2.197821 7.617389 1.105894 5.281003 4.952300 3.128837 2.542594 4.985056 6.197208 5.815939 4.519588 6.892274 7.128191 3.097221 2.524205 7.478299 8.645074 7.703754 0.000000 4.847875 6.666432 6.744336 4.790080 5.541447 5.485999 4.845903 6.056929 3.516231 5.245814 5.233917 7.459061 2.200354 8.592684 1.104841 6.117172 6.108026 3.774594 3.763206 4.713002 6.289561 6.286868 4.715787 7.697213 7.687403 2.511856 2.514528 8.645574 9.568568 8.642852 1.786174 0.000000 3.912294 6.501175 5.713746 5.071349 4.668439 5.491356 4.295917 5.186283 2.805411 4.759915 5.175227 6.676944 2.198493 7.609195 1.105886 4.967288 5.256826 2.557823 3.088803 4.547079 5.857179 6.201485 4.996152 7.138571 6.918615 2.530331 3.097171 7.670940 8.644160 7.475001 1.789465 1.786335 0.000000 0.5662775 0.5295202 0.3127536 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= 184 184 184 184 184 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 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= 8001 NPrTT= 40272 LenC2= 7467 LenP2D= 24863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.58D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -762.433775785320 -762.650703664907 -0.216927879586 -762.979950420352 -0.329246755445 -763.000192720086 -0.020242299734 -763.005103990021 -0.004911269935 -763.006292693740 -0.001188703719 -763.006968400767 -0.000675707027 -763.006977710167 -0.000009309400 -763.007420849423 -0.000443139256 -763.007422429727 -0.000001580304 -763.007422305182 0.000000124546 -763.007422432245 -0.000000127063 -763.007422481976 -0.000000049732 -763.007422484041 -0.000000002065 -763.007422484224 -0.000000000183 -763.007422484234 -0.000000000010 -763.007422484281 -0.000000000046 -763.007422484 17 7.606630207497e+02 -4.043764536873e+03 1.389685281599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27373664e-02 -2.26103390e-04 8.66316372e-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 7 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 0.081912122 0.049985269 0.025881615 -0.081176815 -0.049744859 0.028545641 -0.004328219 -0.070683695 -0.069415241 0.002277207 0.070475857 -0.069665307 -0.061905096 0.017717463 0.042982413 0.063164360 -0.017803961 0.041128841 -0.000140647 0.000107315 -0.007413749 0.001265425 -0.006023498 -0.008584989 -0.001548752 0.006048718 -0.008510815 -0.019798265 0.003111192 0.020889292 0.020383414 -0.003210825 0.020295398 -0.005002671 0.000771593 0.003390796 0.005175984 -0.000698754 0.003273095 -0.001967916 -0.005870317 0.000157409 0.001997395 0.005873466 0.000149999 -0.003683997 0.003061739 0.004543649 -0.001322333 0.002309132 0.001886125 0.001434446 -0.002300361 0.001840406 0.003863204 -0.003132197 0.004409412 0.003694130 -0.003725027 -0.007803747 0.006269861 0.005521352 -0.005229047 -0.003877786 0.003776233 -0.007726755 -0.006461152 -0.005519117 -0.005083672 0.002277365 -0.001689665 -0.000559549 -0.001139809 -0.002433961 -0.001106912 -0.002340636 0.001665830 -0.000480915 0.001109402 0.002401681 -0.001169362 -0.003320171 0.002941500 -0.004245829 -0.003185329 -0.004400445 0.002693203 0.005497480 -0.001458886 -0.001731466 -0.005559349 0.001486027 -0.001583760 0.003263045 0.004405466 0.002592348 0.003174102 -0.002964267 -0.004348528 0.081912122 0.023408701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.041163211700 -763.041244651612 -0.000081439912 -763.041245070288 -0.000000418676 -763.041241303012 0.000003767276 -763.041245469993 -0.000004166981 -763.041245618634 -0.000000148641 -763.041245618744 -0.000000000110 -763.041245619298 -0.000000000554 -763.041245619368 -0.000000000070 -763.041245619392 -0.000000000024 -763.041245619 10 7.595667357623e+02 -4.003412290336e+03 1.370413922675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.820098 -18.820071 -18.820054 -18.820035 -14.224286 -14.224252 -9.982151 -9.982136 -9.971125 -9.912853 -9.912688 -9.902444 -9.902356 -9.887193 -9.887187 -1.127845 -1.127775 -0.973644 -0.973585 -0.816230 -0.754795 -0.724630 -0.717782 -0.671606 -0.618724 -0.614701 -0.561606 -0.559487 -0.527917 -0.519915 -0.508814 -0.495264 -0.481698 -0.470288 -0.468425 -0.462810 -0.441232 -0.429371 -0.424237 -0.400071 -0.392377 -0.387408 -0.372259 -0.354856 -0.344495 -0.340199 -0.332396 -0.327648 -0.308025 -0.300353 -0.297085 -0.294567 -0.289250 -0.283750 -0.283578 -0.272429 -0.262735 -0.256037 -0.253582 -0.148967 -0.139961 0.006160 0.047985 0.058289 0.065594 0.066974 0.076399 0.081406 0.095275 0.109553 0.112943 0.115966 0.120421 0.122635 0.127620 0.131280 0.157995 0.161652 0.162399 0.167936 0.169867 0.176495 0.180706 0.184750 0.189484 0.197080 0.198276 0.203707 0.214810 0.218397 0.222893 0.236908 0.243153 0.250363 0.274940 0.275521 0.280378 0.297747 0.300196 0.304666 0.313523 0.317895 0.325158 0.341223 0.356293 0.367202 0.374873 0.404913 0.406223 0.406798 0.429690 0.455257 0.469154 0.476433 0.483428 0.498718 0.515228 0.516840 0.532687 0.539902 0.552935 0.573521 0.591758 0.596081 0.623816 0.652149 0.660012 0.677869 0.695484 0.710294 0.734587 0.754812 0.757299 0.765449 0.780393 0.807188 0.834007 0.853294 0.872201 0.878400 0.890592 0.914349 0.945725 0.976643 0.988260 1.010636 1.037166 1.049463 1.055005 1.083261 1.084673 1.092122 1.114147 1.139699 1.144100 1.147607 1.174990 1.182428 1.215126 1.229424 1.234981 1.260300 1.295222 1.376819 1.380071 1.438692 1.474409 1.604757 1.656531 1.683813 1.684446 22.429417 22.544683 22.567984 22.569617 22.628644 22.647947 22.648351 22.664799 22.685291 31.221494 31.274672 41.433641 41.446470 41.510632 41.517085 29.116554 29.116524 29.116804 29.116835 22.047841 22.048124 15.954566 15.955602 15.959898 15.956868 15.956946 15.958061 15.958112 15.957469 15.957505 2.511311 2.511177 2.833625 2.834290 1.473248 1.885842 1.571201 1.333831 1.595777 1.395396 1.805628 2.559740 1.390070 1.307037 1.828170 1.407884 1.973133 1.634661 2.018153 2.256143 1.705751 1.987354 1.106062 1.231907 1.110648 1.244772 1.260683 1.100422 1.178367 1.230662 1.082220 1.193958 1.228296 1.219208 1.284239 1.064956 1.300214 2.313034 1.565051 2.241427 2.323755 2.393039 2.534054 2.579260 2.762361 2.820153 2.541658 1.412275 1.259667 1.247028 3.447634 1.457581 1.095018 1.196510 1.278321 1.190705 1.383649 1.077261 1.548473 1.216540 2.095851 1.211280 1.137332 1.275457 1.911031 2.554578 0.932776 1.529324 1.272341 1.207408 1.364934 1.088769 2.086861 1.855440 1.541087 1.567840 1.677837 2.645648 2.240153 1.507871 1.353074 1.352406 1.845043 1.839186 1.702704 1.355902 1.801907 1.704768 2.232655 1.686409 1.957016 2.406602 2.439127 2.407762 1.980585 1.570723 1.990322 2.313765 2.698918 2.506406 2.207040 2.394275 2.220091 2.040557 2.304706 2.314252 2.099923 2.176806 2.411988 2.100491 2.319677 2.242760 2.247955 2.096634 2.305679 2.316128 2.178617 2.479341 2.201701 2.457940 2.532236 2.713379 2.325491 2.870541 2.983326 3.112870 2.695680 2.922750 3.159008 3.016897 2.985519 2.675309 2.561551 3.079613 2.640970 2.624406 2.607060 2.643097 2.742337 3.035600 2.702763 2.611013 2.544233 3.294419 3.631923 2.711369 2.721593 2.735688 3.173122 3.322865 2.971636 3.107743 4.853396 4.619737 5.222571 5.281301 57.414347 57.404200 57.412691 57.402864 57.401023 57.402874 57.385742 57.377226 57.377849 80.073040 80.070099 105.850307 105.849337 105.841239 105.840096 7.595667357623D+02 PT5024.700S 2018-02-23T11:41:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N 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 -0.178559 -0.178553 -0.178786 -0.178832 0.156613 0.156603 0.350118 -0.455192 -0.455207 -0.500708 -0.500615 -0.369370 -0.369597 -0.715628 -0.715664 0.249769 0.229172 0.229060 0.249968 0.259096 0.242202 0.259080 0.242317 0.239845 0.182441 0.240082 0.182471 0.219264 0.222934 0.221742 0.221710 0.222936 0.219288 0.00000 -14.22425 -9.98215 -9.98214 -9.97113 -9.91285 -9.91269 -9.90244 -9.90236 -9.88719 -9.88719 -1.12784 -1.12778 -0.97364 -0.97359 -0.81623 -0.75480 -0.72463 -0.71778 -0.67161 -0.61872 -0.61470 -0.56161 -0.55949 -0.52792 -0.51991 -0.50881 -0.49526 -0.48170 -0.47029 -0.46843 -0.46281 -0.44123 -0.42937 -0.42424 -0.40007 -0.39238 -0.38741 -0.37226 -0.35486 -0.34449 -0.34020 -0.33240 -0.32765 -0.30803 -0.30035 -0.29709 -0.29457 -0.28925 -0.28375 -0.28358 -0.27243 -0.26273 -0.25604 -0.25358 -0.14897 -0.13996 0.00616 0.04799 0.05829 0.06559 0.06697 0.07640 0.08141 0.09528 0.10955 0.11294 0.11597 0.12042 0.12264 0.12762 0.13128 0.15800 0.16165 0.16240 0.16794 0.16987 0.17650 0.18071 0.18475 0.18948 0.19708 0.19828 0.20371 0.21481 0.21840 0.22289 0.23691 0.24315 0.25036 0.27494 0.27552 0.28038 0.29775 0.30020 0.30467 0.31352 0.31790 0.32516 0.34122 0.35629 0.36720 0.37487 0.40491 0.40622 0.40680 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0.80610 0.94300 0.87796 0.08933 0.22298 0.12958 1.17427 0.81425 0.72135 0.62912 0.91440 0.86371 0.88468 0.15650 0.07528 0.15484 1.17427 0.81425 0.72130 0.62932 0.91425 0.86383 0.88492 0.15649 0.07562 0.15408 1.17425 0.81435 0.72413 0.69850 0.91695 0.89425 0.89087 0.21855 0.18303 0.18413 1.17425 0.81435 0.72412 0.69854 0.91732 0.89460 0.89013 0.21903 0.18358 0.18306 0.51152 0.26512 0.51153 0.26248 0.51156 0.26284 0.51158 0.26512 0.50939 0.23160 0.50936 0.23304 0.50938 0.23130 0.50942 0.23281 0.51551 0.26311 0.51574 0.26502 0.51558 0.26336 0.51564 0.26390 0.51021 0.27322 0.51096 0.26912 0.51014 0.27202 0.51014 0.27240 0.51095 0.26903 0.51019 0.27311 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 N 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 -0.192369 -0.192345 -0.192043 -0.192130 0.138939 0.139064 0.361970 -0.417946 -0.418822 -0.490998 -0.491166 -0.388415 -0.388325 -0.699017 -0.698992 0.223362 0.225984 0.225595 0.223301 0.259001 0.257597 0.259324 0.257768 0.221380 0.219243 0.221065 0.220461 0.216574 0.219917 0.217842 0.217465 0.220019 0.216696 0.00000 1.19613806e-02 -8.46176161e-03 9.89319778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0304 -0.0215 2.5146 2.5149 -113.9200 -99.2647 -83.8744 10.4684 0.4455 -0.2556 -14.9003 -0.2450 15.1453 10.4684 0.4455 -0.2556 3.4291 -0.4829 12.6739 1.1767 -0.5758 9.8445 0.6480 -0.0059 3.4608 -2.9682 -2246.6795 -2287.7050 -429.0187 1.7792 17.1637 26.0789 -3.0538 11.1696 -0.3758 -752.2414 -374.1648 -436.7303 -2.0430 5.6339 -33.7456 0 -763.0412456 2.853E-9 1.265E-5 -11.0780229,-0.182126,11.2601489,7.7829789,0.3312482,-0.1900217 C01 [X(C9H18N2O4)] 0.0119614 -0.0084618 0.9893198 @ -0.000009404 -0.000026178 -0.000000196 0.000009174 0.000023022 0.000006432 -0.000008286 -0.000032234 -0.000010488 0.000007988 0.000031407 0.000000486 -0.000010178 0.000029800 0.000001894 0.000017477 -0.000033378 0.000009908 0.000005942 0.000008309 -0.000037958 0.000002491 0.000016716 0.000008832 -0.000006934 -0.000016423 0.000004260 0.000029968 -0.000023411 0.000012676 -0.000037968 0.000018062 0.000015624 -0.000011762 -0.000004944 0.000001540 0.000011732 0.000001186 0.000004752 -0.000015132 0.000009526 -0.000006087 0.000011731 -0.000004468 0.000001525 -0.000005807 -0.000002420 -0.000004215 -0.000005654 0.000002112 0.000001149 0.000002267 0.000001431 0.000005015 0.000003951 0.000005046 0.000003060 -0.000001125 -0.000002705 -0.000004895 -0.000007483 -0.000000052 -0.000007050 0.000006025 -0.000000688 -0.000004538 0.000013117 -0.000004266 -0.000001366 -0.000005880 0.000006970 0.000000047 -0.000014842 0.000000565 -0.000005726 0.000008202 -0.000009472 0.000002755 0.000015837 -0.000001852 0.000000992 -0.000012354 0.000011168 -0.000000535 -0.000016427 0.000008551 -0.000003176 -0.000015452 0.000005425 -0.000005011 0.000012119 -0.000001775 0.000004783 0.000016930 -0.000007972 0.000003691 0.000009737 -0.000007056 0.000001819 200.1072999999999 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,7,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13,14,15)/CRV:12.1,13.1,14.1,15.1/rA:33O1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s5s7;s6s7;s8;s9;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000257049 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,7,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13,14,15)/CRV:12.1,13.1,14.1,15.1/rA:33O1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s5s7;s6s7;s8;s9;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21790.inp" -scrdir="/scratch/" chk=000257049-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 000257049 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 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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| 0.000588 0.000093 0.078891 0.029826 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.508496e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.3903922550 186 432 186 59 59 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 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,7,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13,14,15)/CRV:12.1,13.1,14.1,15.1/rA:33O1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s5s7;s6s7;s8;s9;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.529502 0.000000 2.280693 6.139635 0.000000 6.145556 2.280633 6.573802 0.000000 1.287831 5.733424 1.287659 5.754747 0.000000 5.736008 1.287827 5.752077 1.287635 5.101724 0.000000 3.269052 3.262086 3.283453 3.290379 2.563569 2.563514 0.000000 3.981781 3.182512 3.199532 4.031982 3.071936 3.089327 1.563133 0.000000 3.188588 3.968545 4.017681 3.207980 3.084753 3.068911 1.563210 2.541906 0.000000 2.405418 4.554269 2.405708 4.558566 1.519895 3.840250 1.568341 2.587854 2.588237 0.000000 4.555876 2.405337 4.556954 2.405723 3.840286 1.519845 1.568244 2.589054 2.587777 2.437995 0.000000 4.870358 3.435099 3.424925 4.911236 3.703829 3.725991 2.663272 1.546658 3.985767 3.161263 3.158941 0.000000 3.435191 4.855941 4.901027 3.420858 3.721318 3.695190 2.663302 3.985770 1.546730 3.159177 3.159228 5.308652 0.000000 5.893172 4.278028 4.199707 5.999120 4.780834 4.859214 3.998164 2.547722 5.077338 4.563135 4.587991 1.545034 6.532219 0.000000 4.266517 5.884959 5.976495 4.210589 4.844427 4.781543 3.998447 5.077597 2.547876 4.583531 4.566416 6.532477 1.545013 7.588911 0.000000 3.531980 4.227513 2.681278 4.883564 2.745102 4.084313 2.173758 1.107841 2.717785 2.850303 3.528734 2.170005 4.190498 2.734420 5.098648 0.000000 4.829774 2.651672 4.249047 3.602210 4.069185 2.769023 2.174018 1.107489 2.715125 3.527970 2.855654 2.169081 4.189464 2.764072 5.085133 1.767762 0.000000 2.660879 4.817314 3.582892 4.260005 2.762730 4.067993 2.174335 2.716058 1.107573 2.853892 3.528089 4.190848 2.169616 5.083566 2.759236 2.421278 2.993710 0.000000 4.234613 3.516165 4.867560 2.697940 4.080070 2.744211 2.174033 2.717005 1.107897 3.528375 2.852151 4.189298 2.169997 5.099745 2.739546 3.000397 2.419459 1.767311 0.000000 2.498552 5.033947 3.215317 4.596562 2.107838 4.106789 2.215710 3.548056 2.821874 1.101327 2.679890 4.188847 2.805013 5.633943 4.255956 3.836427 4.366129 3.214894 3.828485 0.000000 3.220138 4.612126 2.491648 5.030704 2.107463 4.109870 2.216322 2.831579 3.548882 1.101363 2.670435 2.818916 4.181743 4.248237 5.647164 3.225394 3.836250 3.845296 4.366921 1.810248 0.000000 5.037954 2.502263 4.601215 3.212836 4.110988 2.108048 2.215370 2.820121 3.547812 2.682821 1.101362 2.801928 4.188539 4.257448 5.637428 3.826503 3.213268 4.366086 3.836419 3.055071 2.441201 0.000000 4.606426 3.222637 5.026252 2.488189 4.104978 2.107369 2.215790 3.549113 2.833155 2.666748 1.101262 4.180028 2.818642 5.649605 4.254425 4.366409 3.847808 3.836648 3.230891 2.433999 3.017287 1.810549 0.000000 5.592014 2.759250 4.323164 4.511795 4.434144 3.239951 2.946451 2.189807 4.345722 3.550804 2.851547 1.106521 5.537386 2.169466 6.829124 3.091429 2.514903 4.793470 4.441603 4.430327 3.092504 2.240557 3.882535 0.000000 4.483147 4.301891 2.756324 5.583495 3.218133 4.410859 2.922155 2.192576 4.336126 2.825465 3.497867 1.106655 5.517190 2.167737 6.826980 2.544116 3.093542 4.451389 4.784628 3.856682 2.217575 3.019392 4.362644 1.791248 0.000000 2.759029 5.573752 4.505000 4.310058 3.235257 4.418709 2.942092 4.344113 2.190117 2.846401 3.539475 5.534570 1.106469 6.825550 2.169104 4.443707 4.790983 2.520233 3.091861 2.235998 3.877431 4.421412 3.078110 5.834415 5.521658 0.000000 4.307127 4.467288 5.582826 2.738982 4.414531 3.205338 2.925648 4.336827 2.191788 3.507059 2.827161 5.519075 1.106599 6.829118 2.168207 4.786262 4.447914 3.093298 2.538933 3.032744 4.374841 3.861480 2.225546 5.526552 5.779214 1.791362 0.000000 6.507405 3.931908 5.054509 5.746266 5.488157 4.691896 4.297730 2.803897 5.185893 5.174187 4.771416 2.198577 6.677740 1.105870 7.610535 3.078387 2.561663 5.252234 4.968303 6.201319 4.994583 4.556444 5.867967 2.531882 3.096906 7.136195 6.922140 0.000000 6.677070 4.858891 4.788649 6.762291 5.489853 5.553467 4.845755 3.516082 6.056763 5.232751 5.248729 2.200359 7.458927 1.104846 8.592784 3.760165 3.777150 6.107575 6.117322 6.284544 4.711946 4.713121 6.290409 2.511235 2.514747 7.693723 7.689736 1.786336 0.000000 5.588087 5.133271 3.804968 6.622943 4.565315 5.565792 4.283810 2.811467 5.183913 4.706406 5.182911 2.197481 6.665699 1.105832 7.615433 2.538525 3.138776 4.950403 5.284330 5.805274 4.502783 4.982234 6.195084 3.097202 2.522383 6.886622 7.128506 1.789492 1.786266 0.000000 5.122620 5.585535 6.598249 3.829338 5.551498 4.574763 4.286814 5.184632 2.810607 5.181760 4.717452 6.667666 2.197822 7.617389 1.105895 5.281003 4.952301 3.128838 2.542593 4.985057 6.197209 5.815939 4.519588 6.892275 7.128192 3.097221 2.524205 7.478299 8.645074 7.703755 0.000000 4.847875 6.666431 6.744336 4.790080 5.541447 5.485999 4.845904 6.056929 3.516231 5.245814 5.233917 7.459061 2.200355 8.592684 1.104841 6.117172 6.108027 3.774595 3.763206 4.713002 6.289561 6.286868 4.715788 7.697213 7.687403 2.511856 2.514528 8.645575 9.568569 8.642853 1.786175 0.000000 3.912294 6.501175 5.713746 5.071349 4.668439 5.491356 4.295918 5.186283 2.805411 4.759916 5.175227 6.676944 2.198494 7.609195 1.105886 4.967288 5.256826 2.557824 3.088803 4.547080 5.857179 6.201485 4.996153 7.138572 6.918616 2.530331 3.097171 7.670941 8.644161 7.475002 1.789465 1.786336 0.000000 C9H18N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,13,8,9,10,11,7,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13,14,15)/CRV:12.1,13.1,14.1,15.1/rA:33O1O1O1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s7;s5s7;s6s7;s8;s9;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5662775 0.5295202 0.3127536 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7467 LenP2D= 24863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.58D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -762.429679389666 -762.654795906342 -0.225116516676 -762.994808413113 -0.340012506771 -763.030114676037 -0.035306262924 -763.039116995503 -0.009002319466 -763.039918628682 -0.000801633179 -763.041115882890 -0.001197254208 -763.041131160032 -0.000015277143 -763.041132011777 -0.000000851744 -763.041135517888 -0.000003506111 -763.041279037763 -0.000143519875 -763.041279732238 -0.000000694475 -763.041279380437 0.000000351802 -763.041279717227 -0.000000336790 -763.041279870298 -0.000000153072 -763.041279871308 -0.000000001010 -763.041279871475 -0.000000000167 -763.041279871507 -0.000000000032 -763.041279871498 0.000000000009 -763.041279871 19 7.595666616415e+02 -4.003412208082e+03 1.370413874314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511320. 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= 17391 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= 7.49D-15 1.00D-09 XBig12= 3.74D+02 1.13D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 9.27D+02 7.30D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 1.27D+00 2.91D-01. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 3.03D-04 1.84D-03. 54 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 4.46D-08 2.10D-05. 7 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 2.25D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 5.85D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.544 4.144 127.555 0.167 0.031 97.783 352.517 22.782 215.812 1.283 0.257 164.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2040.400S 2018-02-23T11:50:17.000+01:00 -18.82010 -18.82007 -18.82005 -18.82003 -14.22429 -14.22425 -9.98216 -9.98215 -9.97115 -9.91286 -9.91268 -9.90244 -9.90235 -9.88719 -9.88718 -1.12785 -1.12777 -0.97364 -0.97358 -0.81624 -0.75480 -0.72463 -0.71778 -0.67161 -0.61872 -0.61470 -0.56161 -0.55949 -0.52791 -0.51992 -0.50883 -0.49527 -0.48170 -0.47029 -0.46843 -0.46281 -0.44123 -0.42937 -0.42424 -0.40007 -0.39238 -0.38742 -0.37225 -0.35486 -0.34450 -0.34020 -0.33239 -0.32764 -0.30803 -0.30035 -0.29708 -0.29457 -0.28925 -0.28375 -0.28358 -0.27243 -0.26273 -0.25603 -0.25358 -0.14897 -0.13996 0.00615 0.04799 0.05829 0.06559 0.06697 0.07641 0.08141 0.09527 0.10956 0.11296 0.11595 0.12044 0.12264 0.12762 0.13128 0.15800 0.16166 0.16240 0.16793 0.16987 0.17650 0.18071 0.18475 0.18949 0.19707 0.19827 0.20372 0.21481 0.21839 0.22290 0.23691 0.24315 0.25037 0.27495 0.27552 0.28038 0.29776 0.30021 0.30467 0.31355 0.31790 0.32517 0.34121 0.35629 0.36721 0.37487 0.40492 0.40623 0.40680 0.42968 0.45526 0.46915 0.47644 0.48343 0.49872 0.51524 0.51687 0.53270 0.53992 0.55294 0.57354 0.59171 0.59608 0.62381 0.65217 0.66000 0.67789 0.69550 0.71027 0.73460 0.75483 0.75730 0.76548 0.78038 0.80718 0.83404 0.85330 0.87221 0.87841 0.89058 0.91434 0.94571 0.97664 0.98823 1.01061 1.03717 1.04946 1.05502 1.08326 1.08468 1.09213 1.11416 1.13969 1.14410 1.14761 1.17499 1.18244 1.21512 1.22943 1.23498 1.26030 1.29523 1.37683 1.38008 1.43870 1.47441 1.60478 1.65655 1.68381 1.68444 22.42941 22.54468 22.56799 22.56961 22.62864 22.64795 22.64835 22.66480 22.68529 31.22149 31.27467 41.43365 41.44647 41.51064 41.51709 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 N 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 -0.192365 -0.192343 -0.192051 -0.192126 0.138913 0.139025 0.361548 -0.417653 -0.418721 -0.490850 -0.491053 -0.388373 -0.388242 -0.699030 -0.698996 0.223331 0.225972 0.225620 0.223310 0.258932 0.257578 0.259265 0.257774 0.221328 0.219235 0.221016 0.220458 0.216566 0.219918 0.217841 0.217463 0.220021 0.216690 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 O O O O N N C C C C C C C C C -0.192365 -0.192343 -0.192051 -0.192126 0.138913 0.139025 0.361548 0.031650 0.030209 0.025660 0.025986 0.052189 0.053232 -0.044705 -0.044822 0.00000 7.06805199e-03 2.14425868e-03 -9.89529843e-01 1.55543503e+02 4.14414939e+00 1.27554643e+02 1.67395142e-01 3.11505546e-02 9.77832495e+01 -5.8918 0.0006 0.0008 0.0010 2.8723 15.5078 23.9211 33.5038 45.8745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8685 33.3404 45.8061 53.5303 84.1482 85.4991 92.3741 102.2563 137.2382 173.5214 209.3678 217.3548 226.8701 231.6209 243.2547 286.7859 291.4325 310.3139 388.8728 445.3465 453.2218 462.1923 557.2836 582.5440 584.9019 685.6657 704.0958 726.8299 755.2570 799.5142 834.6493 849.4253 856.4449 859.2244 885.0709 926.2823 930.0902 954.0208 959.6211 1042.8368 1052.8621 1068.7499 1101.8969 1110.6001 1122.6120 1167.1622 1167.7148 1173.8099 1224.1064 1239.7410 1242.7543 1245.1905 1266.2237 1303.0097 1304.6835 1304.8220 1309.9384 1337.9005 1338.3361 1351.4252 1361.6749 1390.3227 1391.2183 1418.5211 1421.2944 1453.1504 1462.7019 1466.9874 1468.7895 1471.2689 1477.0561 1478.4696 1478.7131 1483.4174 1488.7843 2977.5795 2977.9880 2979.1485 2981.3928 2986.6641 2991.7801 3023.6116 3027.0846 3045.5702 3046.2529 3050.1500 3050.4925 3078.1261 3078.8702 3079.7224 3079.8896 3117.9742 3122.4644 7.9086 10.3522 2.7719 2.5218 8.9478 4.3996 2.3585 1.9220 4.9092 3.6570 2.7452 3.5380 6.4220 1.2003 1.2855 3.1748 2.2315 3.8963 3.0620 3.1685 2.2591 2.5469 2.6524 6.9829 6.8516 8.9757 2.3288 1.0997 1.5477 3.8336 8.0498 2.2996 1.2475 1.7736 7.7227 2.1464 1.7583 1.5605 1.7187 3.2190 2.9374 1.8492 1.4394 2.7024 1.9921 2.1354 4.4727 1.2056 5.3759 9.2149 1.3687 1.2546 1.2570 1.0906 1.5181 1.3630 1.1940 1.3063 1.3452 1.5499 1.4407 1.2074 1.2088 2.7543 5.0422 1.0835 1.0740 1.0746 1.0888 1.2271 1.0634 1.0416 1.0417 1.0671 1.0741 1.0400 1.0362 1.0547 1.0588 1.0589 1.0588 1.0995 1.0992 1.0570 1.1031 1.0561 1.1020 1.1019 1.1017 1.0996 1.0995 1.1083 1.1078 0.0027 0.0068 0.0034 0.0043 0.0373 0.0189 0.0119 0.0118 0.0545 0.0649 0.0709 0.0985 0.1947 0.0379 0.0448 0.1538 0.1117 0.2211 0.2728 0.3703 0.2734 0.3206 0.4853 1.3962 1.3810 2.4862 0.6802 0.3423 0.5202 1.4438 3.3040 0.9776 0.5391 0.7715 3.5643 1.0850 0.8962 0.8368 0.9325 2.0626 1.9185 1.2445 1.0297 1.9639 1.4792 1.7139 3.5933 0.9787 4.7461 8.3446 1.2455 1.1461 1.1874 1.0910 1.5226 1.3672 1.2072 1.3777 1.4196 1.6678 1.5738 1.3751 1.3785 3.2654 6.0013 1.3481 1.3539 1.3626 1.3840 1.5650 1.3669 1.3415 1.3420 1.3835 1.4027 5.4327 5.4144 5.5152 5.5452 5.5651 5.5839 5.9225 5.9342 5.7766 6.0310 5.7888 6.0420 6.1511 6.1530 6.1448 6.1446 6.3481 6.3637 0.0239 2.1404 0.0202 0.1037 5.5247 1.5772 0.2166 0.8849 5.7401 0.0020 3.8794 1.4154 0.0323 0.0057 0.3256 0.9427 0.0109 0.4855 5.9591 1.1758 0.0181 1.2203 3.0308 2.7766 15.9199 3.2527 13.8960 0.0073 17.2234 0.7666 26.9530 0.0339 0.0204 3.9507 0.6796 6.1740 2.6074 0.0049 3.8916 0.3598 0.0793 36.0981 0.0125 1.0784 6.7188 23.5173 0.6792 0.0335 146.4095 11.8081 44.4308 0.0323 2.8822 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