Gaussian 09 GINC-KIMIK2019 CBGUSER 000181687 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,6,5,3,4,7,2,1/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31664.inp" -scrdir="/scratch/" chk=000181687.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181687 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 7 27 3 4 5 10 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 24 25 26 1.4463 0.9732 1.5434 1.5402 1.5443 1.1203 1.5347 1.107 1.1074 1.5277 1.1107 1.1074 1.5261 1.1096 1.1071 1.5271 1.1075 1.1085 1.1038 1.1034 1.097 1.0962 1.0953 1.0959 1.0956 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 5 2 2 2 6 6 11 2 2 2 7 7 13 2 2 2 8 8 15 3 3 3 9 9 17 1 1 1 4 4 19 5 5 5 21 21 22 6 6 6 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 27 4 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 110.1777 109.2946 111.9281 107.9067 112.433 107.8907 107.1872 112.4042 109.8265 109.6319 109.8834 109.2999 105.5652 112.5653 110.2907 110.7951 108.3728 109.6428 104.8645 114.5006 108.6163 109.2361 109.1474 109.4444 105.5085 111.6752 109.9169 109.8134 109.6899 109.672 105.9098 104.1471 108.5396 108.7657 112.5422 112.5666 109.9948 111.3984 111.7172 111.1713 107.2898 107.4931 107.5506 111.611 111.1929 111.6335 107.4263 107.3352 107.4109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 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 4 4 4 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 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 19 20 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 177.8907 -62.0083 57.6511 166.0316 -71.3057 44.2544 -68.744 53.9186 169.4787 48.9554 171.6181 -72.8218 -173.3103 -52.1421 63.5144 61.7585 -177.0733 -61.4168 -56.2241 64.9441 -179.3994 -65.567 56.7006 171.3063 57.9068 -179.8256 -65.22 176.3042 -61.4282 53.1774 -179.2083 -57.2273 58.9053 58.1611 -179.8579 -63.7253 -57.2424 64.7386 -179.1288 167.5739 50.2092 -74.7795 45.3168 -72.0479 162.9634 -68.6095 174.0258 49.0371 57.0039 -62.9746 176.8704 -64.9744 175.0471 54.8922 -179.9816 60.0399 -60.1151 -60.0677 179.9926 60.0574 177.8207 57.8811 -62.0541 61.9002 -58.0395 -177.9747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 3932 LenP2D= 13714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.34D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00264 0.00305 0.00334 0.00397 0.00407 0.00497 0.01079 0.03288 0.03309 0.03395 0.03482 0.03537 0.04650 0.04750 0.04772 0.04820 0.04874 0.05163 0.05429 0.05450 0.05477 0.05561 0.05563 0.06076 0.08295 0.08490 0.08718 0.08868 0.10996 0.12193 0.12321 0.12520 0.12547 0.13463 0.15737 0.15941 0.16001 0.16004 0.16012 0.16031 0.16349 0.17087 0.17935 0.21735 0.21932 0.22284 0.23097 0.24100 0.28487 0.28711 0.28995 0.29503 0.29739 0.29792 0.30626 0.31577 0.32540 0.32690 0.32813 0.32854 0.32892 0.32974 0.33080 0.33143 0.33301 0.33437 0.33990 0.34082 0.34127 0.34133 0.34183 0.34200 0.41447 0.51941 RFO step: Lambda=-9.42862603D-09. 1 2 0.00056044 0.00000025 0.00000021 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.78916 1.87167 2.93797 2.93556 2.94498 2.10525 2.92174 2.09726 2.09822 2.89368 2.09331 2.09206 2.92220 2.09294 2.09504 2.91874 2.09704 2.09368 2.10334 2.09914 2.08867 2.08925 2.08915 2.09118 2.08942 2.09093 1.90857 1.91175 1.97286 1.86519 1.97425 1.87363 1.85946 2.00756 1.91523 1.88778 1.90655 1.89289 1.84683 1.99587 1.90130 1.92893 1.87462 1.89934 1.85810 2.00988 1.89827 1.90279 1.90210 1.90165 1.84175 1.96255 1.90567 1.92080 1.91178 1.90398 1.85602 1.86043 1.93115 1.92540 1.91882 1.93669 1.89168 1.94681 1.95025 1.93170 1.87821 1.87663 1.87693 1.93638 1.94731 1.93687 1.88122 1.87688 1.88238 3.09727 -1.10007 0.99310 3.03526 -1.09025 0.91666 -1.02918 1.12850 3.13540 1.01081 -3.11469 -1.10779 -3.05961 -0.96235 1.07329 1.00561 3.10287 -1.14468 -1.04054 1.05673 3.09236 -1.10776 1.03239 3.03236 1.07760 -3.06543 -1.06547 3.13205 -1.01098 0.98898 -3.02564 -0.89994 1.13110 1.09527 -3.06222 -1.03118 -0.90982 1.21588 -3.03626 2.99996 0.90613 -1.18631 0.88788 -1.20595 2.98479 -1.11706 3.07230 0.97986 1.04772 -1.05555 3.13635 -1.09038 3.08954 0.99825 -3.09178 1.08813 -1.00316 -1.03673 -3.13467 1.04878 3.12424 1.02630 -1.07344 1.09925 -0.99870 -3.09843 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 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 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00065 0.00066 0.00064 0.00067 0.00067 0.00065 0.00067 0.00068 0.00066 0.00005 0.00008 0.00007 0.00005 0.00008 0.00007 0.00002 0.00004 0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00044 0.00044 0.00046 0.00044 0.00044 0.00045 0.00044 0.00044 0.00046 0.00019 0.00019 0.00019 0.00018 0.00018 0.00018 0.00018 0.00018 0.00018 0.00020 0.00022 0.00021 0.00022 0.00024 0.00023 0.00019 0.00021 0.00020 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 -0.00004 0.00003 0.00001 -0.00009 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 -0.00005 0.00001 -0.00005 0.00007 -0.00011 0.00009 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00006 -0.00002 -0.00002 0.00001 -0.00009 0.00004 -0.00003 0.00004 0.00003 0.00001 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00006 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00006 -0.00018 -0.00014 -0.00011 -0.00017 -0.00013 -0.00009 0.00003 -0.00002 0.00003 0.00017 0.00012 0.00017 0.00017 0.00012 0.00017 0.00015 0.00018 0.00020 0.00004 0.00007 0.00009 0.00010 0.00012 0.00014 0.00017 0.00014 0.00013 0.00012 0.00009 0.00008 0.00009 0.00006 0.00005 -0.00024 -0.00026 -0.00022 -0.00020 -0.00022 -0.00018 -0.00020 -0.00022 -0.00018 0.00071 0.00070 0.00071 0.00068 0.00068 0.00068 0.00063 0.00063 0.00063 0.00019 0.00021 0.00020 0.00024 0.00026 0.00025 0.00021 0.00023 0.00022 -0.00002 0.00003 0.00001 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00005 0.00006 -0.00007 0.00010 0.00001 0.00003 0.00002 -0.00006 0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00005 -0.00001 -0.00005 0.00002 -0.00013 0.00005 -0.00001 0.00006 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00005 -0.00006 0.00064 0.00069 0.00070 0.00049 0.00053 0.00055 0.00051 0.00055 0.00057 0.00008 0.00006 0.00009 0.00022 0.00020 0.00023 0.00019 0.00017 0.00020 0.00018 0.00019 0.00024 0.00004 0.00005 0.00010 0.00012 0.00014 0.00019 0.00061 0.00058 0.00059 0.00055 0.00052 0.00053 0.00053 0.00050 0.00051 -0.00005 -0.00007 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00091 0.00092 0.00092 0.00090 0.00091 0.00091 0.00082 0.00084 0.00083 0.00027 0.00028 0.00026 0.00031 0.00033 0.00031 0.00027 0.00029 0.00027 2.78914 1.87171 2.93798 2.93550 2.94494 2.10525 2.92174 2.09726 2.09822 2.89373 2.09332 2.09207 2.92219 2.09293 2.09504 2.91874 2.09705 2.09367 2.10336 2.09914 2.08869 2.08927 2.08917 2.09120 2.08942 2.09094 1.90854 1.91172 1.97282 1.86525 1.97418 1.87373 1.85946 2.00759 1.91525 1.88772 1.90655 1.89287 1.84687 1.99589 1.90127 1.92897 1.87461 1.89929 1.85812 2.00975 1.89832 1.90278 1.90216 1.90168 1.84178 1.96255 1.90564 1.92079 1.91177 1.90400 1.85605 1.86047 1.93116 1.92540 1.91878 1.93668 1.89167 1.94681 1.95023 1.93167 1.87821 1.87665 1.87696 1.93637 1.94732 1.93690 1.88122 1.87687 1.88237 3.09723 -1.10012 0.99304 3.03590 -1.08956 0.91736 -1.02870 1.12903 3.13595 1.01132 -3.11414 -1.10722 -3.05954 -0.96229 1.07338 1.00583 3.10307 -1.14444 -1.04035 1.05690 3.09257 -1.10758 1.03258 3.03260 1.07764 -3.06538 -1.06536 3.13217 -1.01085 0.98917 -3.02503 -0.89936 1.13169 1.09582 -3.06170 -1.03064 -0.90929 1.21637 -3.03576 2.99991 0.90606 -1.18634 0.88786 -1.20599 2.98479 -1.11707 3.07227 0.97986 1.04863 -1.05462 3.13727 -1.08948 3.09045 0.99916 -3.09096 1.08897 -1.00232 -1.03646 -3.13439 1.04905 3.12455 1.02663 -1.07313 1.09952 -0.99841 -3.09816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.002387 0.000560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615215e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 7 27 3 4 5 10 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 24 25 26 1.476 0.9904 1.5547 1.5534 1.5584 1.114 1.5461 1.1098 1.1103 1.5313 1.1077 1.1071 1.5464 1.1075 1.1086 1.5445 1.1097 1.1079 1.113 1.1108 1.1053 1.1056 1.1055 1.1066 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 3 4 4 5 2 2 2 6 6 11 2 2 2 7 7 13 2 2 2 8 8 15 3 3 3 9 9 17 1 1 1 4 4 19 5 5 5 21 21 22 6 6 6 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 27 4 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 109.3529 109.5355 113.0367 106.8673 113.1161 107.351 106.5391 115.025 109.7346 108.1617 109.2371 108.4549 105.8158 114.3547 108.9363 110.5193 107.4077 108.8241 106.4611 115.1576 108.7631 109.0219 108.9826 108.9566 105.5244 112.4457 109.1869 110.0536 109.537 109.09 106.342 106.5947 110.6467 110.3176 109.9404 110.964 108.3854 111.5438 111.741 110.6784 107.6132 107.5228 107.54 110.9465 111.5729 110.9743 107.7862 107.5372 107.8522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:9,8,6,5,3,4,7,2,1/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.741310 0.000000 4.835329 1.543434 0.000000 2.346439 1.540169 2.515006 0.000000 4.434075 1.544254 2.558725 2.563604 0.000000 6.164133 2.557979 1.534736 3.883926 3.147861 0.000000 1.446321 2.551818 3.891664 1.527698 3.081711 5.080807 0.000000 4.811686 2.582294 3.148866 3.082017 1.526075 3.930586 3.697919 0.000000 7.317649 3.914087 2.533556 5.034618 4.529838 1.527146 6.379508 5.016706 0.000000 3.963432 1.120262 2.168047 2.164993 2.159190 2.697789 2.749198 3.511529 4.135499 0.000000 5.135499 2.183281 1.107020 2.849827 2.758164 2.176369 4.282963 2.764358 2.768765 3.088713 0.000000 4.733316 2.181087 1.107437 2.628093 3.505619 2.169176 4.059640 4.074247 2.752548 2.583585 1.763475 0.000000 2.444901 2.189105 2.697311 1.110683 3.523663 4.061715 2.153400 4.084308 5.025463 2.536074 3.154871 2.333784 0.000000 2.658167 2.193095 2.796180 1.107446 2.838829 4.277528 2.167427 2.764392 5.256199 3.098821 2.684664 2.956213 1.758163 0.000000 5.461969 2.170232 2.761782 3.508215 1.109592 2.762852 4.076907 2.161230 4.130261 2.478980 3.032642 3.810587 4.341798 3.839796 0.000000 4.187053 2.176428 3.504058 2.847020 1.107075 4.068427 2.772467 2.163180 5.523277 2.432028 3.805932 4.335675 3.859440 3.257203 1.764572 0.000000 6.213796 2.786257 2.177173 4.110547 3.527915 1.107521 5.120436 4.617555 2.167605 2.457893 3.094081 2.537181 4.175271 4.745318 3.107927 4.235418 0.000000 6.538050 2.798264 2.176569 4.265768 2.797923 1.108487 5.312972 3.522422 2.168097 2.997159 2.537788 3.089041 4.692303 4.588543 2.092528 3.705733 1.768732 0.000000 2.079771 2.769003 4.176252 2.201174 3.352288 5.130147 1.103805 4.321402 6.506436 2.502488 4.795538 4.324382 2.604284 3.104702 4.162262 2.876783 4.935893 5.368807 0.000000 2.082362 2.960197 4.367158 2.201193 2.916963 5.498748 1.103437 3.283823 6.842322 3.302762 4.588256 4.750522 3.082017 2.476081 3.950743 2.385689 5.644003 5.522311 1.808010 0.000000 5.375207 2.835949 2.821300 3.411712 2.180328 3.557749 4.372609 1.096975 4.368114 3.856010 2.116092 3.729400 4.234700 2.949747 2.545858 3.087350 4.443223 3.211374 5.032978 4.142919 0.000000 4.129570 2.885652 3.603233 2.797031 2.183719 4.675925 3.237592 1.096215 5.738789 3.859445 3.181321 4.328233 3.812299 2.226164 3.087543 2.521147 5.322323 4.447453 4.068925 2.719029 1.766305 0.000000 5.633734 3.528224 4.108969 4.097860 2.176249 4.647975 4.492074 1.095336 5.705297 4.325178 3.712186 5.097220 5.137375 3.794139 2.476798 2.513069 5.319829 4.018263 5.045660 3.879868 1.767899 1.767937 0.000000 7.566057 4.245221 2.803601 5.255206 4.679071 2.183123 6.668864 4.823883 1.095920 4.713595 2.585306 3.113947 5.329520 5.247532 4.339035 5.752167 3.091435 2.536511 6.958448 7.029133 3.989656 5.528486 5.460077 0.000000 8.247901 4.728194 3.491701 5.972195 5.193383 2.177692 7.235728 5.760304 1.095635 4.795511 3.778159 3.763219 5.992975 6.259781 4.595087 6.131040 2.504309 2.505510 7.259485 7.669321 5.149430 6.582996 6.322446 1.766534 0.000000 7.287624 4.237358 2.803889 5.129792 5.148441 2.183457 6.516512 5.671737 1.095992 4.391372 3.131815 2.567808 4.880624 5.384258 4.909674 6.106610 2.537646 3.092408 6.630694 7.124788 5.032772 6.252461 6.476691 1.765790 1.766418 0.000000 0.973186 4.507657 5.714072 3.221655 5.035735 6.983876 2.002486 5.429052 8.199559 4.622031 6.035414 5.657895 3.380331 3.537804 6.052106 4.598687 6.971644 7.295370 2.362591 2.339090 6.104719 4.712191 6.138416 8.472731 9.098004 8.195653 0.000000 2.4512526 0.7080834 0.6038035 -9.87799 -9.87782 -9.87395 -9.87195 -0.92614 -0.74123 -0.69292 -0.66627 -0.62734 -0.57232 -0.55336 -0.51420 -0.48166 -0.45064 -0.42650 -0.40902 -0.38951 -0.38052 -0.37179 -0.34697 -0.34122 -0.33071 -0.32510 -0.30627 -0.30075 -0.29111 -0.27812 -0.27330 -0.26556 -0.26191 -0.24852 -0.20886 0.04643 0.08079 0.08714 0.09632 0.11021 0.12373 0.12708 0.13593 0.14070 0.15132 0.15391 0.15711 0.16384 0.17231 0.18683 0.19038 0.19537 0.20200 0.20434 0.20624 0.22644 0.23226 0.24100 0.24526 0.25280 0.27168 0.27197 0.28341 0.29371 0.31314 0.31402 0.33307 0.34260 0.34698 0.35840 0.37537 0.37897 0.40251 0.43459 0.44791 0.45278 0.45682 0.49941 0.51634 0.51923 0.55343 0.57069 0.58439 0.60425 0.64205 0.67264 0.75656 0.78629 0.86757 0.89335 0.91816 0.92666 0.94990 0.97843 1.00052 1.00834 1.02166 1.04411 1.07513 1.09139 1.09721 1.10217 1.12331 1.13028 1.15407 1.18146 1.20228 1.21179 1.22641 1.27040 1.31582 1.34961 1.41834 1.49236 1.68556 22.47121 22.55990 22.57069 22.63297 22.66466 22.68025 22.69014 22.70477 41.50419 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 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 -18.74637 -9.93303 -9.89057 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0.06187 0.20216 0.16566 0.06360 0.12332 0.16882 0.08389 -0.00519 0.06217 0.10889 -0.29962 0.06038 0.01299 -0.00128 -0.05629 0.12483 0.63469 -0.00383 0.00225 0.00124 -0.00008 -0.00499 0.00369 -0.00355 0.00017 -0.02495 0.00083 0.00015 0.00016 -0.00002 0.00032 0.00103 0.00047 0.00006 0.00018 0.01033 -0.01058 0.01053 0.02992 -0.02735 0.02997 -0.02921 0.01716 0.03533 0.11977 -0.02656 0.03540 -0.02169 0.02502 -0.02776 -0.01148 -0.04297 -0.01025 -0.01135 -0.01083 0.02430 0.01513 0.01933 0.07009 -0.01323 -0.00333 0.09784 0.00355 0.96462 -0.07246 -0.29908 0.11677 0.28629 0.71369 -0.31032 -0.35257 0.50703 -0.41228 -0.29594 -0.25033 0.22567 -0.16938 0.61143 0.09126 -0.06143 0.04573 0.03810 -0.27828 -0.08038 0.21345 0.16412 -0.11026 -0.34550 -0.20506 -0.02442 -0.07931 -0.12529 0.11304 -0.07379 -0.13278 0.05457 0.06609 -0.00189 0.20282 -0.01509 0.50706 0.12576 -0.01400 -0.05832 -0.39835 -0.27942 -0.34134 -0.22474 -0.19628 -0.10257 -0.11003 -0.14057 0.07147 -0.22497 0.15549 0.02075 -0.77102 -1.60479 -0.88566 -0.89626 0.39194 0.09478 0.11122 0.03916 -0.05916 0.10683 -0.00542 0.06798 0.03215 -0.04901 0.01815 0.02339 0.03941 -0.04017 0.04565 -0.00218 -0.46365 0.16526 -0.12801 -0.24960 0.14716 -0.28076 0.01033 -0.03361 -0.00231 -0.00594 0.01085 -0.01800 0.02705 -0.00377 0.02375 -0.03392 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 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|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 1.13232 0.85951 0.94365 0.90641 0.98502 1.23794 1.23104 0.20224 0.47496 0.47078 1.17434 0.81412 0.72242 0.56848 0.86384 0.86221 0.88624 0.01224 -0.01846 0.07668 1.17429 0.81417 0.72380 0.63162 0.86606 0.90939 0.88591 0.05189 0.20465 0.14627 1.17427 0.81416 0.72388 0.63517 0.85917 0.91798 0.89349 0.05066 0.21618 0.14696 1.17428 0.81424 0.72286 0.63493 0.91951 0.86562 0.87767 0.19680 0.08255 0.13460 1.17428 0.81426 0.72424 0.60016 0.86352 0.91086 0.88791 0.05505 0.18597 0.15543 1.17441 0.81420 0.74640 0.61060 0.81143 0.87833 0.89944 0.08581 0.17604 0.18042 1.17421 0.81437 0.72507 0.67763 0.92411 0.91162 0.88838 0.24262 0.21318 0.15354 1.17423 0.81433 0.72623 0.67557 0.89375 0.91593 0.90931 0.17196 0.22129 0.20780 0.51396 0.30649 0.51533 0.29293 0.51486 0.29049 0.50982 0.26687 0.51383 0.26598 0.51557 0.28394 0.51723 0.27966 0.51501 0.28732 0.51608 0.28208 0.52025 0.28620 0.52121 0.27731 0.51562 0.26268 0.51597 0.25881 0.51490 0.26819 0.51514 0.27081 0.51571 0.26683 0.51498 0.27188 0.50015 0.16300 0.2425 1.1633 1.4023 1.8380 -54.8510 -61.2051 -59.2987 3.5117 5.2737 -1.4668 3.6006 -2.7535 -0.8471 3.5117 5.2737 -1.4668 62.5056 -2.7912 0.7089 -1.8930 8.5627 21.5051 4.6016 -2.0511 1.5941 -4.4760 -1607.5101 -540.9875 -204.1298 -29.9691 56.4670 -11.6478 16.0081 -7.4876 9.0162 -424.3639 -346.1669 -129.4659 -16.7877 0.4361 -9.1871 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,6,5,3,4,7,2,1/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.833118 0.000000 4.934588 1.554706 0.000000 2.411269 1.553432 2.538790 0.000000 4.495264 1.558418 2.596540 2.596667 0.000000 6.338320 2.615575 1.546118 3.953220 3.145201 0.000000 1.475960 2.592265 3.934836 1.531271 3.111327 5.194649 0.000000 4.902830 2.620844 3.192664 3.176657 1.546361 3.834938 3.767981 0.000000 7.463580 3.977566 2.568964 5.095080 4.609351 1.544529 6.475140 5.045303 0.000000 4.085360 1.114048 2.159474 2.164825 2.158293 2.814881 2.812879 3.536210 4.203691 0.000000 5.110443 2.194096 1.109823 2.796029 2.883325 2.180114 4.252228 2.898600 2.832607 3.086934 0.000000 4.886957 2.173954 1.110329 2.689671 3.535410 2.170295 4.119037 4.184055 2.736396 2.488232 1.770941 0.000000 2.539408 2.181071 2.721782 1.107732 3.539461 4.154000 2.141678 4.187412 5.085762 2.484660 3.085394 2.399542 0.000000 2.671253 2.200997 2.798241 1.107072 2.901766 4.280570 2.159717 2.902905 5.274583 3.094823 2.597919 3.038051 1.774170 0.000000 5.518256 2.183042 2.823794 3.535823 1.107538 2.778497 4.094721 2.175329 4.256704 2.455962 3.240003 3.825228 4.347311 3.905921 0.000000 4.199966 2.187237 3.538116 2.844108 1.108647 4.116051 2.767918 2.175813 5.624826 2.452044 3.898380 4.345085 3.831340 3.284901 1.764374 0.000000 6.461204 2.800792 2.179378 4.205657 3.388966 1.109707 5.258331 4.427421 2.182516 2.544661 3.093274 2.560967 4.329473 4.777956 2.889048 4.159438 0.000000 6.711190 2.914619 2.189233 4.344211 2.855122 1.107926 5.464510 3.347748 2.175406 3.243599 2.512431 3.091869 4.785882 4.560010 2.245160 3.852405 1.775056 0.000000 2.139119 2.789432 4.205366 2.178570 3.356749 5.269675 1.113039 4.368769 6.607709 2.552949 4.768648 4.326571 2.539793 3.086171 4.146075 2.857096 5.096563 5.591330 0.000000 2.133292 2.928975 4.347484 2.189943 2.859425 5.501924 1.110817 3.279839 6.863175 3.293457 4.532735 4.769915 3.076878 2.487614 3.877580 2.292519 5.632078 5.551322 1.803524 0.000000 5.541441 2.904244 2.893893 3.570661 2.206381 3.399690 4.495387 1.105277 4.361722 3.892849 2.323677 3.903735 4.420623 3.160551 2.550723 3.107507 4.213545 2.874210 5.123029 4.185422 0.000000 4.216004 2.910788 3.604240 2.882204 2.209089 4.572135 3.319805 1.105582 5.720047 3.893775 3.188352 4.422892 3.911798 2.342370 3.108713 2.553123 5.180387 4.264387 4.140493 2.764112 1.784226 0.000000 5.678228 3.568413 4.182748 4.175004 2.195629 4.580012 4.525005 1.105530 5.787032 4.345608 3.912274 5.219373 5.224394 3.926835 2.503829 2.505747 5.108937 3.885227 5.054323 3.832867 1.783154 1.783596 0.000000 7.630077 4.320382 2.830150 5.275793 4.848540 2.198226 6.728781 4.942988 1.106606 4.791104 2.643441 3.067415 5.319860 5.221430 4.613718 5.931864 3.108851 2.546102 7.032550 7.048963 4.080370 5.542843 5.678214 0.000000 8.434853 4.809077 3.535031 6.056057 5.252789 2.205426 7.366248 5.724382 1.105672 4.913691 3.838216 3.767688 6.090302 6.283083 4.693336 6.234145 2.535631 2.517869 7.414684 7.701193 5.041350 6.516534 6.326849 1.787342 0.000000 7.429816 4.256718 2.835947 5.179736 5.191032 2.198476 6.578526 5.743231 1.106470 4.355972 3.218344 2.546687 4.931089 5.433169 4.963951 6.145486 2.544414 3.102991 6.658718 7.128620 5.126849 6.291996 6.588044 1.785148 1.787982 0.000000 0.990446 4.592051 5.813131 3.284989 5.072292 7.160106 2.031827 5.491653 8.352938 4.743977 6.019322 5.810770 3.476295 3.563237 6.078170 4.583246 7.215176 7.476544 2.429086 2.385536 6.242837 4.783120 6.139623 8.551052 9.293434 8.341512 0.000000 2.4465135 0.6838541 0.5841463 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 3924 LenP2D= 13653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.46D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 125 125 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -390.022201648670 -390.101051933210 -0.078850284540 -390.315319866755 -0.214267933545 -390.318560918985 -0.003241052230 -390.321373925764 -0.002813006779 -390.321413744869 -0.000039819105 -390.321417484067 -0.000003739198 -390.321506328912 -0.000088844844 -390.321506524658 -0.000000195746 -390.321506522121 0.000000002536 -390.321506536438 -0.000000014316 -390.321506536851 -0.000000000413 -390.321506536906 -0.000000000055 -390.321506536904 0.000000000002 -390.321506537 14 3.885102388609e+02 -1.874269874638e+03 6.122633701020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103873. IVT= 67744 IEndB= 67744 NGot= 939524096 MDV= 907444352 LenX= 907444352 LenY= 907428035 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.53890077e-02 4.57667526e-01 5.51702731e-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 8 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 0.006126179 -0.013675699 -0.014678057 0.000299576 -0.007013266 -0.001222113 -0.000021053 0.000086534 0.004275932 -0.000783307 0.001594848 0.003655232 -0.002042341 0.001962787 0.009966143 -0.001012810 0.001986229 -0.000444100 0.000099882 -0.003133773 -0.006370637 0.000094447 0.002320009 -0.003339146 -0.005434977 0.000183833 0.001958587 -0.000381031 0.000522014 -0.004365443 -0.000930639 0.000251006 -0.000914232 0.000148979 -0.001469797 0.001110834 0.000860937 0.001853315 0.004284437 0.001144373 0.001138782 0.001078440 0.001613901 0.000437466 0.000038930 0.000725380 0.000638872 0.000572021 0.001256886 -0.001060547 0.000560941 -0.001026433 -0.000678723 -0.000634777 -0.007058102 0.002362176 0.005797401 -0.004324465 0.006390526 0.002503858 -0.003867122 -0.000180319 -0.003523698 0.005201730 -0.000255846 -0.002894789 -0.000292733 0.006378388 0.001012464 -0.000196308 0.003604195 -0.005863595 -0.006370347 0.000488386 0.003181202 0.001563252 -0.006562899 -0.001091343 0.014606149 0.001831504 0.005345511 0.014678057 0.004228440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -390.326301020622 -390.326310112697 -0.000009092075 -390.326310105052 0.000000007645 -390.326310122587 -0.000000017535 -390.326310123090 -0.000000000503 -390.326310123176 -0.000000000086 -390.326310123191 -0.000000000015 -390.326310123 7 3.881638069232e+02 -1.863181865358e+03 6.069208727372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103873. IVT= 67744 IEndB= 67744 NGot= 939524096 MDV= 907444352 LenX= 907444352 LenY= 907428035 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= 8001 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 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 -18.751379 -9.936433 -9.895525 -9.886736 -9.885747 -9.881876 -9.881281 -9.878385 -9.877541 -0.915327 -0.736602 -0.689793 -0.664698 -0.626185 -0.571968 -0.551539 -0.513767 -0.480035 -0.446950 -0.424510 -0.406426 -0.387385 -0.375301 -0.371860 -0.342579 -0.341214 -0.329682 -0.324489 -0.308473 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57.391917 57.386416 57.382646 57.374475 105.851434 3.881638069232D+02 PT745.500S 2017-09-19T07:50:11.000+02:00 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 O 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 -0.443877 0.037879 -0.408045 -0.431931 -0.423067 -0.371683 -0.377081 -0.724729 -0.710389 0.179548 0.191739 0.194651 0.223308 0.220191 0.200499 0.203108 0.197668 0.201836 0.193551 0.201481 0.221706 0.225225 0.216911 0.214045 0.217459 0.213146 0.336852 0.00000 -9.88188 -9.88128 -9.87838 -9.87754 -0.91533 -0.73660 -0.68979 -0.66470 -0.62618 -0.57197 -0.55154 -0.51377 -0.48004 -0.44695 -0.42451 -0.40643 -0.38739 -0.37530 -0.37186 -0.34258 -0.34121 -0.32968 -0.32449 -0.30847 -0.29995 -0.29146 -0.27907 -0.27551 -0.26466 -0.26151 -0.25511 -0.21052 0.04174 0.07677 0.08465 0.09514 0.10849 0.11996 0.12614 0.13482 0.13843 0.15209 0.15406 0.15721 0.16094 0.16496 0.18039 0.18430 0.19151 0.19564 0.19986 0.20482 0.21584 0.21884 0.23547 0.24410 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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 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 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 H 1S|2S|11 H 1S|2S|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 1.13238 0.85947 0.94598 0.92010 0.96634 1.24578 1.21686 0.20737 0.48510 0.47320 1.17437 0.81413 0.72208 0.58107 0.85424 0.85850 0.88686 0.02491 -0.01220 0.07091 1.17432 0.81419 0.72344 0.63433 0.85739 0.90428 0.88868 0.04470 0.19214 0.16248 1.17428 0.81418 0.72443 0.62514 0.85343 0.91657 0.89652 0.04081 0.21069 0.15835 1.17430 0.81426 0.72157 0.65235 0.91942 0.85870 0.87283 0.18420 0.08473 0.14663 1.17430 0.81427 0.72364 0.60983 0.85552 0.90460 0.89161 0.05503 0.18053 0.16358 1.17443 0.81422 0.74271 0.62024 0.79920 0.88605 0.88672 0.08236 0.18499 0.17397 1.17425 0.81439 0.72353 0.68867 0.91850 0.90211 0.88331 0.24973 0.20373 0.15958 1.17426 0.81435 0.72445 0.68940 0.88755 0.90556 0.90527 0.17409 0.21315 0.21049 0.51607 0.30510 0.51381 0.29103 0.51355 0.29890 0.51145 0.27168 0.51308 0.27019 0.51619 0.27444 0.51655 0.28641 0.51400 0.29149 0.51585 0.27896 0.51579 0.29617 0.51772 0.28320 0.51215 0.26539 0.51208 0.26461 0.51106 0.27610 0.51084 0.27871 0.51139 0.27383 0.51090 0.27941 0.49126 0.16969 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 O 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 -0.452578 0.025135 -0.395955 -0.414405 -0.428983 -0.372925 -0.364883 -0.717804 -0.698574 0.178831 0.195155 0.187548 0.216869 0.216726 0.209377 0.197042 0.194513 0.205189 0.188049 0.199079 0.222467 0.223317 0.212839 0.210449 0.214785 0.209689 0.339048 0.00000 3.40238666e-02 4.65157842e-01 5.80422940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0865 1.1823 1.4753 1.8926 -55.0608 -61.2653 -59.7117 3.8932 5.3120 -1.5900 3.6184 -2.5860 -1.0324 3.8932 5.3120 -1.5900 60.2524 -2.7866 1.6479 -2.6078 11.0862 21.6090 2.8528 -1.5691 2.7539 -4.5075 -1653.7369 -549.1672 -196.9258 -15.6540 54.7814 -6.0385 5.1196 -6.3015 -0.5211 -442.8927 -362.7591 -131.4741 -19.9511 0.2626 -6.5131 0 -390.3263101 4.316E-9 9.671E-6 2.6902187,-1.9226432,-0.7675755,2.8944797,3.9493665,-1.1821216 C01 [X(C8H18O1)] 0.0340239 0.4651578 0.5804229 @ -0.000028445 0.000002166 -0.000012593 0.000015354 -0.000025030 -0.000004278 0.000009246 0.000016437 -0.000007463 -0.000033178 0.000019486 -0.000014509 -0.000008370 0.000007691 0.000011560 -0.000007480 0.000007723 -0.000002721 0.000031333 -0.000002468 -0.000017891 -0.000003840 -0.000017134 0.000000500 0.000005480 -0.000002505 0.000009210 0.000000258 0.000003538 0.000002729 -0.000002183 0.000001080 0.000001634 0.000001238 -0.000003115 0.000003694 0.000000847 -0.000001105 -0.000000367 0.000001463 0.000008014 -0.000001984 0.000000161 -0.000005325 0.000001260 0.000000546 -0.000002797 0.000003958 0.000005926 -0.000011678 0.000003235 0.000001150 -0.000005384 0.000001663 -0.000001346 -0.000001465 0.000003751 0.000002314 0.000002818 -0.000001381 -0.000008128 0.000003694 0.000002152 0.000000582 -0.000004177 -0.000003616 -0.000000567 0.000008478 0.000014050 -0.000000132 -0.000000993 -0.000001293 0.000000072 -0.000003197 0.000004958 -0.000001026 -0.000008679 -0.000001142 0.000018726 0.000013928 0.000004885 112.08500000000001 AuxInfo=1/0/N:9,8,6,5,3,4,7,2,1/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000181687 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,6,5,3,4,7,2,1/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20998.inp" -scrdir="/scratch/" chk=000181687-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 000181687 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 16 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 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 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 (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| 0.000076 0.000019 0.004901 0.001359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.605619e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.7708730064 126 288 126 37 37 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 27 27 27 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,6,5,3,4,7,2,1/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.833118 0.000000 4.934589 1.554706 0.000000 2.411268 1.553433 2.538790 0.000000 4.495264 1.558418 2.596540 2.596668 0.000000 6.338320 2.615574 1.546117 3.953220 3.145201 0.000000 1.475960 2.592266 3.934836 1.531271 3.111327 5.194649 0.000000 4.902830 2.620844 3.192665 3.176658 1.546361 3.834938 3.767981 0.000000 7.463580 3.977566 2.568964 5.095080 4.609351 1.544529 6.475141 5.045303 0.000000 4.085360 1.114048 2.159474 2.164825 2.158293 2.814880 2.812879 3.536210 4.203691 0.000000 5.110443 2.194096 1.109824 2.796030 2.883325 2.180114 4.252228 2.898600 2.832607 3.086935 0.000000 4.886958 2.173955 1.110328 2.689672 3.535410 2.170294 4.119038 4.184055 2.736395 2.488232 1.770942 0.000000 2.539408 2.181072 2.721782 1.107732 3.539461 4.154000 2.141678 4.187412 5.085762 2.484660 3.085394 2.399542 0.000000 2.671253 2.200997 2.798242 1.107072 2.901766 4.280570 2.159717 2.902905 5.274583 3.094822 2.597919 3.038051 1.774170 0.000000 5.518256 2.183041 2.823794 3.535823 1.107538 2.778496 4.094721 2.175330 4.256703 2.455962 3.240003 3.825228 4.347312 3.905921 0.000000 4.199966 2.187237 3.538117 2.844108 1.108648 4.116051 2.767918 2.175813 5.624826 2.452044 3.898380 4.345086 3.831340 3.284901 1.764375 0.000000 6.461204 2.800791 2.179377 4.205657 3.388966 1.109707 5.258331 4.427420 2.182516 2.544661 3.093274 2.560967 4.329472 4.777955 2.889047 4.159437 0.000000 6.711190 2.914619 2.189233 4.344212 2.855123 1.107926 5.464511 3.347748 2.175405 3.243600 2.512432 3.091869 4.785882 4.560010 2.245160 3.852406 1.775056 0.000000 2.139119 2.789432 4.205366 2.178569 3.356749 5.269674 1.113038 4.368769 6.607708 2.552948 4.768648 4.326571 2.539793 3.086170 4.146075 2.857095 5.096562 5.591330 0.000000 2.133292 2.928975 4.347484 2.189943 2.859426 5.501923 1.110817 3.279840 6.863174 3.293456 4.532735 4.769916 3.076878 2.487613 3.877581 2.292519 5.632077 5.551322 1.803523 0.000000 5.541441 2.904244 2.893893 3.570661 2.206380 3.399689 4.495388 1.105278 4.361721 3.892848 2.323676 3.903734 4.420623 3.160551 2.550723 3.107507 4.213544 2.874210 5.123029 4.185422 0.000000 4.216004 2.910788 3.604241 2.882205 2.209090 4.572135 3.319805 1.105581 5.720047 3.893775 3.188352 4.422892 3.911799 2.342370 3.108714 2.553123 5.180387 4.264387 4.140493 2.764112 1.784227 0.000000 5.678228 3.568413 4.182749 4.175004 2.195629 4.580012 4.525005 1.105530 5.787032 4.345608 3.912273 5.219373 5.224394 3.926835 2.503830 2.505747 5.108937 3.885228 5.054323 3.832867 1.783154 1.783595 0.000000 7.630077 4.320382 2.830150 5.275794 4.848540 2.198226 6.728781 4.942988 1.106606 4.791104 2.643441 3.067415 5.319860 5.221430 4.613718 5.931865 3.108850 2.546102 7.032549 7.048964 4.080370 5.542844 5.678215 0.000000 8.434853 4.809078 3.535031 6.056058 5.252789 2.205426 7.366248 5.724382 1.105672 4.913691 3.838217 3.767688 6.090303 6.283083 4.693335 6.234145 2.535631 2.517869 7.414684 7.701193 5.041350 6.516535 6.326849 1.787341 0.000000 7.429816 4.256718 2.835946 5.179736 5.191032 2.198476 6.578526 5.743231 1.106471 4.355972 3.218344 2.546686 4.931088 5.433169 4.963950 6.145485 2.544413 3.102990 6.658718 7.128619 5.126848 6.291996 6.588044 1.785148 1.787983 0.000000 0.990446 4.592051 5.813131 3.284989 5.072292 7.160106 2.031826 5.491653 8.352938 4.743977 6.019321 5.810770 3.476294 3.563237 6.078170 4.583245 7.215175 7.476545 2.429086 2.385536 6.242836 4.783120 6.139623 8.551052 9.293434 8.341511 0.000000 C8H18O 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,6,5,3,4,7,2,1/rA:27OCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s4;s5;s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4465133 0.6838541 0.5841463 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= 4095 NPrTT= 19944 LenC2= 3924 LenP2D= 13653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.46D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 125 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -390.041644529389 -390.116143563956 -0.074499034567 -390.319031311388 -0.202887747431 -390.322926366271 -0.003895054883 -390.326129116154 -0.003202749884 -390.326167237034 -0.000038120879 -390.326171161625 -0.000003924591 -390.326310958978 -0.000139797353 -390.326311133443 -0.000000174465 -390.326311128758 0.000000004684 -390.326311149365 -0.000000020607 -390.326311149980 -0.000000000615 -390.326311150018 -0.000000000038 -390.326311150017 0.000000000001 -390.326311150 14 3.881638161769e+02 -1.863181870933e+03 6.069208705995e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104089. IVT= 67960 IEndB= 67960 NGot= 939524096 MDV= 907444136 LenX= 907444136 LenY= 907427819 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= 8001 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33105256. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.92D-15 1.19D-09 XBig12= 7.70D+01 2.63D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.92D-15 1.19D-09 XBig12= 3.64D+00 2.69D-01. 81 vectors produced by pass 2 Test12= 3.92D-15 1.19D-09 XBig12= 1.19D-02 1.21D-02. 80 vectors produced by pass 3 Test12= 3.92D-15 1.19D-09 XBig12= 1.21D-06 1.63D-04. 27 vectors produced by pass 4 Test12= 3.92D-15 1.19D-09 XBig12= 3.17D-11 5.32D-07. 3 vectors produced by pass 5 Test12= 3.92D-15 1.19D-09 XBig12= 1.43D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 353 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.969 0.703 85.833 0.907 1.035 78.206 142.567 -1.571 133.544 -0.352 2.284 132.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT801.600S 2017-09-19T07:53:42.000+02:00 -18.75138 -9.93643 -9.89552 -9.88674 -9.88575 -9.88188 -9.88128 -9.87838 -9.87754 -0.91533 -0.73660 -0.68979 -0.66470 -0.62618 -0.57197 -0.55154 -0.51377 -0.48004 -0.44695 -0.42451 -0.40643 -0.38738 -0.37530 -0.37186 -0.34258 -0.34121 -0.32968 -0.32449 -0.30847 -0.29995 -0.29146 -0.27907 -0.27551 -0.26466 -0.26151 -0.25511 -0.21052 0.04174 0.07677 0.08465 0.09514 0.10849 0.11996 0.12614 0.13482 0.13843 0.15209 0.15406 0.15721 0.16094 0.16496 0.18039 0.18430 0.19151 0.19564 0.19986 0.20482 0.21584 0.21884 0.23547 0.24410 0.25456 0.26663 0.27198 0.27615 0.28992 0.30247 0.31051 0.32610 0.33913 0.34243 0.35391 0.36564 0.38211 0.39771 0.42065 0.43516 0.44303 0.44807 0.48794 0.51054 0.51531 0.54996 0.56142 0.58076 0.60755 0.64389 0.67564 0.75681 0.78256 0.86459 0.88556 0.91015 0.91859 0.94729 0.96941 0.98892 0.99886 1.03064 1.03574 1.06975 1.08549 1.08820 1.10247 1.11504 1.12833 1.15014 1.15740 1.18899 1.19838 1.21396 1.26156 1.29033 1.34396 1.39421 1.50671 1.67146 22.46964 22.55677 22.56723 22.62681 22.65721 22.67427 22.67816 22.69676 41.49429 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 O 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 -0.452583 0.025145 -0.395924 -0.414464 -0.428960 -0.372947 -0.364841 -0.717807 -0.698575 0.178825 0.195149 0.187546 0.216879 0.216735 0.209377 0.197031 0.194518 0.205193 0.188040 0.199067 0.222465 0.223317 0.212838 0.210450 0.214785 0.209691 0.339048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.113535 0.203970 -0.013228 0.019150 -0.022552 0.026765 0.022267 -0.059188 -0.063649 0.00000 4.39139970e-02 4.58437916e-01 5.85095620e-01 1.07969077e+02 7.03383395e-01 8.58331418e+01 9.06755638e-01 1.03451481e+00 7.82058513e+01 -7.0040 -0.0009 -0.0009 -0.0008 14.2474 30.3455 64.3136 67.3419 76.7819 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 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 64.0035 66.7777 76.7543 90.6416 112.5445 157.0780 220.6960 240.7088 252.9379 269.8533 286.6163 306.1003 331.9273 403.6592 521.8606 538.9101 735.4052 763.0635 779.1973 822.6489 879.5600 889.6188 958.8229 979.1862 986.2602 1000.8022 1021.0176 1032.3825 1052.4087 1095.9919 1134.9973 1142.2253 1156.5324 1187.6745 1214.1547 1229.0913 1263.9907 1270.1967 1281.3426 1287.1991 1302.7382 1330.4585 1342.7511 1355.8395 1359.2392 1388.1642 1397.0748 1411.1553 1460.3333 1471.2491 1474.4983 1476.6663 1480.0762 1483.4254 1486.4424 1490.3261 1493.8010 2926.1878 2930.5712 2956.6074 2968.2194 2971.0380 2977.6969 2980.6326 2983.9639 2990.7020 2999.4667 3022.3354 3028.1672 3050.4017 3067.7490 3070.3723 3072.3108 3075.7761 3561.5928 2.4177 3.0906 1.9511 1.9902 3.4727 1.5611 1.4139 1.4625 1.6822 2.3969 1.1187 4.1356 2.2688 2.8797 2.4849 2.2045 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