Gaussian 09 GINC-KIMIK2075 CBGUSER 000211876 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.18819999999994 0 1 AuxInfo=1/0/N:9,15,7,6,13,14,10,11,12,5,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s8;s8;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14558.inp" -scrdir="/scratch/" chk=000211876.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211876 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 2 3 4 8 5 19 6 7 16 9 17 18 20 21 22 10 11 23 24 25 13 26 14 27 13 14 15 28 29 30 31 32 1.4515 1.4542 1.7198 1.7245 1.4923 1.0271 1.547 1.5359 1.1265 1.5237 1.1066 1.1085 1.0973 1.0949 1.0948 1.3996 1.3988 1.099 1.1005 1.0953 1.3943 1.0973 1.3953 1.0949 1.4064 1.4058 1.492 1.0882 1.0881 1.0991 1.0991 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 9 9 17 5 5 5 20 20 21 1 1 10 6 6 6 23 23 24 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 12 12 12 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 8 4 8 8 5 19 19 6 7 16 7 16 16 9 17 18 17 18 18 20 21 22 21 22 22 10 11 11 23 24 25 24 25 25 13 26 26 14 27 27 14 15 15 12 28 28 12 29 29 30 31 32 31 32 32 119.8233 107.1843 110.0732 106.9295 108.5668 102.8929 118.3712 116.8238 111.6547 112.5338 108.0447 108.0943 110.1305 109.0512 108.9055 112.8825 110.3744 108.5917 109.8942 109.3972 105.4169 110.8321 112.258 111.1128 106.9872 107.6418 107.7901 119.9042 120.2328 119.8592 111.9925 112.2645 111.2993 106.8587 107.2884 106.8198 120.2526 119.8915 119.8544 120.2214 120.1491 119.6282 119.557 120.2147 120.2252 120.0442 119.8784 120.077 120.0643 119.8606 120.0748 112.538 112.5258 110.6583 106.8527 106.9615 106.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 19 19 19 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 1 1 11 11 1 1 10 10 8 8 26 26 8 8 27 27 14 14 15 15 13 13 15 15 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 5 19 5 19 5 19 10 11 10 11 10 11 6 7 16 6 7 16 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 30 31 32 30 31 32 20.9701 158.9605 -108.6935 29.297 137.0316 -84.9779 -140.296 38.993 -7.3505 171.9385 105.7293 -74.9817 89.5955 -148.5982 -30.8917 -50.419 71.3873 -170.9062 -66.2999 57.1183 172.2134 173.0851 -63.4966 51.5985 53.635 177.0533 -67.8517 52.9621 -66.6083 172.6002 176.2394 56.6691 -64.1225 -64.2218 176.2078 55.4163 -47.6568 72.563 -167.7533 -171.3405 -51.1207 68.563 73.3731 -166.4071 -46.7234 179.6839 0.1357 0.3922 -179.156 -179.696 -0.1071 -0.4067 179.1823 -0.2093 -179.9907 179.339 -0.4423 0.2386 -179.9703 -179.3526 0.4386 0.04 179.8209 179.4025 -0.8167 -0.0545 -179.8453 -179.4169 0.7923 29.6804 150.4725 -89.9249 -150.9614 -30.1693 89.4333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7475 LenP2D= 23968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.27D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00254 0.00296 0.00409 0.00534 0.00758 0.01226 0.01554 0.01802 0.01909 0.02044 0.02074 0.02091 0.02122 0.02129 0.02135 0.02176 0.03493 0.04067 0.04801 0.05000 0.05505 0.05537 0.05601 0.05634 0.06513 0.07158 0.07296 0.08883 0.09254 0.10248 0.11176 0.12454 0.12691 0.12970 0.15881 0.15891 0.15971 0.15994 0.15999 0.16000 0.16001 0.16011 0.16019 0.16055 0.16071 0.16086 0.16223 0.17461 0.18295 0.18448 0.20373 0.22004 0.22541 0.23430 0.24222 0.24974 0.25033 0.26295 0.28001 0.29208 0.30226 0.31922 0.32262 0.32790 0.33029 0.33388 0.33539 0.33678 0.33778 0.33824 0.33898 0.33984 0.34091 0.34250 0.34271 0.34273 0.34961 0.35030 0.35640 0.41311 0.41815 0.42776 0.44474 0.45038 0.45905 0.46555 0.50019 0.51361 0.92326 RFO step: Lambda=-1.29645534D-07. 1 2 3 0.00132898 0.00000236 0.00000000 0.00000228 0.00000018 0.00000018 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.08418 3.09088 3.56690 3.55670 2.83689 1.96639 2.93335 2.92175 2.09546 2.91774 2.10012 2.09424 2.08359 2.08950 2.08959 2.65101 2.65216 2.08807 2.08974 2.08846 2.66986 2.06873 2.66760 2.06830 2.68276 2.68528 2.86800 2.07111 2.07140 2.08538 2.08620 2.09244 2.13768 1.86407 1.87612 1.90160 1.86770 1.78544 2.00065 1.80259 1.96545 1.98777 1.86195 1.84873 1.95508 1.90027 1.90585 2.00268 1.89685 1.87520 1.92322 1.90806 1.85127 1.92844 1.93672 1.92088 1.88845 1.90108 1.88724 2.06080 2.06710 2.15484 1.93621 1.95985 1.92821 1.87144 1.88857 1.87666 2.05427 2.10182 2.12658 2.05411 2.10338 2.12529 2.07132 2.10726 2.10459 2.11566 2.08133 2.08617 2.11601 2.08108 2.08609 1.94781 1.94710 1.93375 1.88698 1.87347 1.87130 0.37443 2.51900 -1.96732 0.17724 2.34284 -1.79578 -2.66189 0.44886 -0.33616 2.77459 1.66185 -1.51058 1.57291 -2.54414 -0.51499 -0.48118 1.68495 -2.56909 -1.11655 1.04509 3.04110 3.05158 -1.06997 0.92604 0.94195 3.10359 -1.18359 0.94614 -1.14857 3.04635 3.13228 1.03757 -1.05069 -1.04451 -3.13922 1.05570 -0.97688 1.11696 -3.07127 -3.12443 -1.03059 1.06436 1.13067 -3.05867 -0.96372 3.12191 0.01382 0.01283 -3.09526 -3.11979 -0.00850 -0.01081 3.10047 0.00011 -3.13451 3.10770 -0.02693 -0.00419 3.13237 -3.11507 0.02149 -0.01414 3.12046 3.12120 -0.02738 0.01625 -3.12030 -3.11910 0.02753 0.44249 2.55551 -1.64420 -2.70547 -0.59245 1.49102 -0.00001 0.00013 0.00001 -0.00012 -0.00006 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00003 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 -0.00002 -0.00010 0.00007 0.00002 -0.00072 0.00023 -0.00002 -0.00007 -0.00017 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00003 0.00003 0.00008 0.00011 0.00000 0.00004 0.00003 -0.00004 0.00001 -0.00007 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00020 -0.00007 -0.00002 0.00015 0.00009 0.00009 -0.00013 -0.00005 0.00004 -0.00035 0.00016 -0.00007 0.00026 -0.00005 0.00005 -0.00008 0.00000 0.00011 0.00003 0.00001 -0.00007 -0.00007 0.00003 0.00003 0.00003 0.00001 -0.00002 0.00019 0.00003 -0.00022 -0.00005 0.00001 -0.00004 0.00004 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1.84877 1.95530 1.90011 1.90585 2.00249 1.89691 1.87532 1.92333 1.90804 1.85122 1.92841 1.93684 1.92089 1.88844 1.90102 1.88720 2.06102 2.06711 2.15462 1.93612 1.95989 1.92825 1.87142 1.88864 1.87661 2.05439 2.10178 2.12650 2.05423 2.10324 2.12531 2.07126 2.10739 2.10452 2.11568 2.08129 2.08619 2.11603 2.08107 2.08608 1.94784 1.94700 1.93373 1.88702 1.87357 1.87126 0.37403 2.51868 -1.96741 0.17725 2.34256 -1.79597 -2.66260 0.44825 -0.33714 2.77371 1.66110 -1.51124 1.57369 -2.54311 -0.51378 -0.48044 1.68594 -2.56791 -1.11725 1.04443 3.04047 3.05057 -1.07094 0.92510 0.94092 3.10260 -1.18455 0.94531 -1.14945 3.04543 3.13129 1.03653 -1.05177 -1.04557 -3.14033 1.05455 -0.97742 1.11637 -3.07186 -3.12499 -1.03119 1.06376 1.13014 -3.05926 -0.96430 3.12203 0.01394 0.01283 -3.09526 -3.11991 -0.00859 -0.01082 3.10050 0.00010 -3.13455 3.10770 -0.02696 -0.00419 3.13239 -3.11511 0.02147 -0.01414 3.12049 3.12124 -0.02731 0.01626 -3.12031 -3.11914 0.02748 0.43840 2.55143 -1.64841 -2.70952 -0.59649 1.48685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000019 0.008101 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.218926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 2 3 4 8 5 19 6 7 16 9 17 18 20 21 22 10 11 23 24 25 13 26 14 27 13 14 15 28 29 30 31 32 1.6321 1.6356 1.8875 1.8821 1.5012 1.0406 1.5523 1.5461 1.1089 1.544 1.1113 1.1082 1.1026 1.1057 1.1058 1.4029 1.4035 1.105 1.1058 1.1052 1.4128 1.0947 1.4116 1.0945 1.4197 1.421 1.5177 1.096 1.0961 1.1035 1.104 1.1073 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 9 9 17 5 5 5 20 20 21 1 1 10 6 6 6 23 23 24 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 12 12 12 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 8 4 8 8 5 19 19 6 7 16 7 16 16 9 17 18 17 18 18 20 21 22 21 22 22 10 11 11 23 24 25 24 25 25 13 26 26 14 27 27 14 15 15 12 28 28 12 29 29 30 31 32 31 32 32 122.4801 106.8033 107.4938 108.9539 107.0114 102.298 114.6288 103.281 112.6119 113.8911 106.682 105.9242 112.018 108.8777 109.1973 114.7452 108.6818 107.441 110.1926 109.324 106.0699 110.4913 110.9658 110.0582 108.2001 108.9241 108.1311 118.0751 118.4363 123.4633 110.9369 112.2911 110.4781 107.2257 108.2072 107.5245 117.7011 120.4257 121.8443 117.6917 120.5148 121.77 118.6778 120.737 120.5842 121.2185 119.2517 119.5286 121.2383 119.2368 119.5242 111.601 111.5604 110.7959 108.1163 107.3422 107.2176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 19 19 19 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 1 1 11 11 1 1 10 10 8 8 26 26 8 8 27 27 14 14 15 15 13 13 15 15 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 5 19 5 19 5 19 10 11 10 11 10 11 6 7 16 6 7 16 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 30 31 32 30 31 21.4534 144.3279 -112.7194 10.1551 134.2349 -102.8906 -152.5152 25.7178 -19.2608 158.9722 95.2171 -86.5499 90.1214 -145.7684 -29.507 -27.5698 96.5404 -147.1981 -63.9734 59.8793 174.2421 174.8427 -61.3047 53.0582 53.97 177.8227 -67.8145 54.2098 -65.8083 174.543 179.4665 59.4484 -60.2003 -59.846 -179.8641 60.4872 -55.9713 63.9974 -175.9708 -179.0169 -59.0482 60.9836 64.7827 -175.2486 -55.2168 178.8724 0.7919 0.7349 -177.3456 -178.7507 -0.4873 -0.6196 177.6439 0.0063 -179.5944 178.0579 -1.5429 -0.2403 179.4718 -178.4806 1.2315 -0.8103 178.7894 178.8317 -1.5686 0.9312 -178.7801 -178.7114 1.5774 25.3526 146.4199 -94.2057 -155.0123 -33.945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.18819999999994 AuxInfo=1/0/N:9,15,7,6,13,14,10,11,12,5,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s8;s8;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451468 0.000000 1.454202 2.514142 0.000000 1.719763 2.557209 2.555147 0.000000 2.761107 2.900551 3.600894 1.492333 0.000000 3.567199 3.715276 3.873274 2.527807 1.547016 0.000000 3.994095 4.191825 4.926097 2.450748 1.535935 2.527425 0.000000 1.724513 2.607473 2.585664 2.693514 3.961974 5.057459 4.782611 0.000000 3.408053 3.380804 3.337643 3.109146 2.558924 1.523705 3.897240 5.107564 0.000000 2.709171 3.795386 2.894813 3.641290 5.062930 5.984922 5.857465 1.399633 5.943697 0.000000 2.712884 3.053743 3.875917 3.336369 4.327555 5.673349 4.848880 1.398789 5.913456 2.421784 0.000000 4.528125 5.206666 5.175119 5.196351 6.450432 7.697561 6.853385 2.803638 7.895377 2.426040 2.426584 0.000000 4.007395 4.951767 4.285465 4.803939 6.206837 7.250223 6.804395 2.422727 7.304431 1.394341 2.798561 1.406377 0.000000 4.010463 4.407857 5.003572 4.576812 5.621588 6.994990 5.955668 2.422454 7.280480 2.797969 1.395307 1.405757 2.429925 0.000000 6.020047 6.659833 6.624982 6.623282 7.857922 9.138831 8.130297 4.295544 9.381564 3.792610 3.793304 1.491960 2.513106 2.512707 0.000000 2.779902 2.343694 3.826156 2.130792 1.126490 2.190871 2.179284 3.984824 2.760056 5.247302 4.151279 6.472716 6.363049 5.491761 7.881585 0.000000 4.005587 4.484970 4.078691 2.773871 2.193105 1.106558 2.806509 5.371466 2.166480 6.108017 6.101566 7.903858 7.349597 7.344779 9.310246 3.115419 0.000000 4.532778 4.448000 4.935572 3.462062 2.171503 1.108475 2.683538 5.995040 2.161544 7.006176 6.459690 8.588989 8.240438 7.780178 10.011917 2.557043 1.762198 0.000000 2.367831 3.458088 2.710402 1.027090 2.100759 2.699462 2.768218 3.160851 3.362112 3.769147 3.967389 5.467286 4.908372 5.063079 6.842265 3.001709 2.516342 3.686918 0.000000 4.045090 4.239808 5.172399 2.648905 2.182182 3.489860 1.097303 4.450164 4.726493 5.555883 4.241243 6.184502 6.328583 5.208724 7.373973 2.546827 3.791243 3.722757 3.075464 0.000000 4.478731 4.951136 5.195163 2.778603 2.198137 2.772136 1.094878 5.203847 4.235628 6.088512 5.409969 7.166624 7.010187 6.427950 8.400192 3.111235 2.602070 2.977484 2.680670 1.762055 0.000000 4.829701 4.768522 5.770839 3.413947 2.183834 2.814766 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8.203798 7.588081 7.673492 9.632984 3.091307 0.000000 4.594924 4.472677 5.203596 3.478749 2.160757 1.108223 2.724399 6.176684 2.178198 7.127432 6.646069 8.768678 8.377554 7.976412 10.212482 2.532362 1.773435 0.000000 2.355403 3.576184 2.720022 1.040567 2.130178 2.630727 2.989978 3.409735 3.139570 3.871977 4.375263 5.828803 5.115671 5.502095 7.247850 2.940419 2.498790 3.669198 0.000000 4.122355 4.302264 5.451805 2.642242 2.190830 3.525678 1.102587 4.555599 4.787339 5.544827 4.487482 6.312244 6.339993 5.451289 7.519702 2.520257 3.811923 3.746864 3.359802 0.000000 4.598967 5.096860 5.507496 2.747148 2.199208 2.827624 1.105715 5.384359 4.301115 6.130299 5.719532 7.363002 7.082120 6.734517 8.613931 3.105581 2.616562 3.062703 2.930615 1.788819 0.000000 4.921880 4.823206 6.070475 3.416556 2.187682 2.819697 1.105765 5.871323 4.237261 6.913665 5.926707 7.953112 7.881892 7.042769 9.229687 2.519512 3.182550 2.516743 3.964698 1.797004 1.790611 0.000000 3.435161 2.983534 3.715618 3.508960 2.850428 2.196399 4.259682 5.279871 1.104959 6.230247 5.893488 8.058106 7.573983 7.301470 9.568770 2.598286 3.114364 2.560220 3.755800 4.951349 4.831443 4.419665 0.000000 2.944661 3.383241 2.601665 2.932737 2.932304 2.214076 4.374147 4.769200 1.105843 5.376912 5.742771 7.538589 6.782951 7.072219 9.046279 3.219796 2.558478 3.114985 2.696695 5.073793 4.608752 4.875182 1.779755 0.000000 4.539655 4.572251 4.374110 4.181153 3.553804 2.190728 4.753606 6.394547 1.105165 7.109775 7.214566 9.179494 8.503892 8.589768 10.689995 3.804175 2.543220 2.491612 4.006503 5.674799 4.962572 4.884250 1.790375 1.783335 0.000000 2.932018 4.378517 2.594774 3.810504 5.265328 6.013160 6.134012 2.172988 5.867904 1.094726 3.453832 3.468130 2.196949 3.928152 4.748939 5.497891 6.068662 7.069394 3.658836 5.957340 6.242619 7.167829 6.097885 4.982917 6.751576 0.000000 2.942918 2.677834 4.423676 3.656200 4.226865 5.604374 4.737844 2.174294 5.845432 3.454230 1.094498 3.467989 3.928605 2.194899 4.746250 3.682252 6.255813 6.190379 4.546179 4.102160 5.512435 5.393426 5.479740 5.655714 6.944890 4.342141 0.000000 4.997892 6.167129 5.048050 5.745110 7.184382 8.204042 7.724276 3.405149 8.246029 2.170378 3.930594 2.179515 1.095983 3.437956 2.758079 7.332095 8.262037 9.197601 5.765109 7.234695 7.829895 8.772441 8.390940 7.439611 9.190245 2.526233 5.024397 0.000000 5.002397 5.097941 6.188398 5.645085 6.462574 7.909465 6.672077 3.404755 8.228645 3.930228 2.169273 2.180799 3.437855 1.096139 2.756199 6.089264 8.401752 8.540530 6.367069 5.806248 7.264625 7.395527 7.950397 7.904690 9.331804 5.024052 2.523491 4.345310 0.000000 6.689289 7.472463 7.103310 7.460676 8.748769 9.987215 9.089715 4.840047 10.130629 4.099855 4.624752 2.180431 2.701633 3.439603 1.103535 8.706304 10.177099 10.873375 7.723948 8.364024 9.330380 10.051162 10.107335 9.448817 11.153771 4.814689 5.587628 2.481089 3.769779 0.000000 6.689522 7.119909 7.453150 7.461257 8.547563 9.917158 8.794301 4.839399 10.133798 4.604896 4.120137 2.180257 3.412854 2.733140 1.103971 8.325235 10.260743 10.681529 7.949749 7.952664 9.203284 9.637941 9.959041 9.606958 11.210503 5.558632 4.844005 3.727026 2.541240 1.787226 0.000000 6.666712 7.400061 7.395223 7.047861 8.216929 9.584409 8.267971 4.813346 9.989725 4.372723 4.325626 2.173173 3.113881 3.050104 1.107272 8.214865 9.752550 10.376404 7.406814 7.415648 8.483805 9.183649 9.998348 9.447750 11.046482 5.238687 5.167670 3.248583 3.138596 1.781092 1.780018 0.000000 1.1216834 0.2639486 0.2424302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7396 LenP2D= 23548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.60D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1030.87134847477 -1030.88743755974 -0.016089084974 -1031.29821897881 -0.410781419069 -1031.38251316899 -0.084294190172 -1031.48495660207 -0.102443433081 -1031.48846974976 -0.003513147690 -1031.48886107806 -0.000391328309 -1031.48895755650 -0.000096478433 -1031.48896300225 -0.000005445753 -1031.48900212119 -0.000039118941 -1031.48900172321 0.000000397979 -1031.48900241075 -0.000000687539 -1031.48900246387 -0.000000053117 -1031.48900249928 -0.000000035413 -1031.48900250116 -0.000000001878 -1031.48900250119 -0.000000000028 -1031.48900250123 -0.000000000046 -1031.48900250121 0.000000000022 -1031.48900250 18 1.028933115102e+03 -4.776541164598e+03 1.538521265604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38051020e+00 -1.15274856e+00 -9.68495438e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042966363 -0.074207121 -0.073961546 -0.051712375 -0.041059709 0.166068038 -0.038190706 0.161336233 -0.071009425 -0.022862908 -0.039764656 -0.013937809 -0.001343557 -0.008791519 0.002835761 -0.003444591 -0.002776752 0.003687645 0.006543008 -0.003467103 0.003987015 0.060932120 -0.006329927 -0.004409774 -0.002059991 0.009849331 0.001517664 -0.011087039 0.013380900 -0.009728013 -0.008967667 -0.011242643 0.008752667 0.006582919 0.001392994 -0.000649735 0.001852879 -0.001215354 0.001099735 -0.001209679 -0.000097110 0.000976683 0.013548975 -0.001360132 -0.000649328 0.001255623 0.003234298 -0.012345352 0.002244456 -0.000850854 -0.002810386 0.001320365 -0.001573598 0.001082363 0.006042176 0.006833692 0.000863835 0.004449868 -0.001045048 0.001717454 -0.001939024 0.002098915 -0.007591835 -0.006036685 -0.003007475 0.002435460 0.000889861 -0.001638712 0.003727514 0.002506683 0.001374700 -0.000618592 -0.006812074 0.001614806 -0.001432962 -0.001448164 -0.001190814 0.001515700 -0.001488318 0.000328956 0.000373273 0.002839551 0.003110196 -0.002131506 0.002395015 -0.003408778 0.002401835 0.000436659 0.003356127 -0.001377465 0.000152134 -0.002461657 0.002765517 0.001644120 -0.002422183 -0.003154430 0.166068038 0.029784289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1031.55975211635 -1031.55977783462 -0.000025718266 -1031.55977688052 0.000000954096 -1031.55983756410 -0.000060683577 -1031.55983712071 0.000000443386 -1031.55983772487 -0.000000604158 -1031.55983787472 -0.000000149852 -1031.55983792247 -0.000000047748 -1031.55983792928 -0.000000006815 -1031.55983792943 -0.000000000148 -1031.55983792950 -0.000000000066 -1031.55983792951 -0.000000000018 -1031.55983793 12 1.027278399965e+03 -4.687127442568e+03 1.495176786660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74106 1.22733 0.97831 1.00460 1.14553 0.60050 1.79793 1.79592 1.79628 0.20958 0.20889 0.20901 0.70527 0.68931 0.69176 0.54117 0.37400 0.37058 1.13286 0.85891 0.97840 1.02044 1.22057 1.16998 0.87136 0.49624 0.47832 0.31286 1.13286 0.85891 0.97826 1.01466 1.23060 0.87411 1.15605 0.50275 0.31109 0.48337 1.15982 0.83045 0.86131 0.88170 1.08311 0.94432 0.87734 0.38526 0.27706 0.20893 1.17442 0.81414 0.73586 0.55257 0.80439 0.82789 0.93788 0.03710 0.00394 0.19302 1.17432 0.81427 0.72621 0.60489 0.86583 0.88393 0.90086 0.12441 0.10728 0.16136 1.17427 0.81430 0.72699 0.68634 0.93052 0.86002 0.91067 0.22973 0.13131 0.19935 1.17445 0.81390 0.75252 0.56610 0.77384 0.90413 0.89347 -0.08345 0.07522 0.13158 1.17423 0.81436 0.72159 0.69991 0.92122 0.87677 0.91385 0.20824 0.14433 0.20722 1.17439 0.81405 0.75574 0.53991 0.91858 0.86654 0.82860 0.00924 0.18103 0.16679 1.17439 0.81405 0.75623 0.53549 0.92339 0.84644 0.84335 0.02378 0.13894 0.18156 1.17446 0.81405 0.76284 0.38575 0.90459 0.83711 0.81820 -0.12221 -0.03541 0.00765 1.17440 0.81406 0.75358 0.54968 0.90986 0.85950 0.83921 0.09684 0.16771 0.20608 1.17440 0.81406 0.75346 0.55025 0.90832 0.85772 0.84312 0.07207 0.19922 0.18461 1.17419 0.81433 0.72354 0.73272 0.86791 0.93369 0.93295 0.13985 0.24190 0.23875 0.50828 0.22347 0.51257 0.29815 0.51272 0.28585 0.49190 0.20863 0.50917 0.25519 0.51012 0.28344 0.50901 0.28146 0.50820 0.25912 0.50756 0.25930 0.51064 0.27794 0.50707 0.20790 0.50780 0.21512 0.51454 0.24248 0.51439 0.24320 0.50970 0.26024 0.50899 0.25973 0.50568 0.25240 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.912957 -0.539927 -0.542664 -0.509306 -0.081205 -0.363360 -0.663501 -0.001769 -0.681732 -0.254869 -0.237614 0.452967 -0.370929 -0.357224 -0.799841 0.268253 0.189279 0.201428 0.299466 0.235633 0.206441 0.209530 0.232673 0.233135 0.211414 0.285026 0.277077 0.242985 0.242414 0.230063 0.231281 0.241919 0.00000 1.24582634e+00 -1.15032226e+00 -9.97258195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1666 -2.9238 -2.5348 5.0001 -77.9798 -101.7593 -101.6578 5.5469 4.7169 -5.4399 15.8191 -7.9603 -7.8588 5.5469 4.7169 -5.4399 71.9419 43.4479 -49.2291 14.6849 0.9921 -20.5846 12.6299 18.8901 -8.4339 -11.1570 -4500.8059 -1031.5955 -509.9345 -213.6431 -86.6439 -190.6693 -51.1153 -51.4033 -41.8700 -962.8833 -900.4486 -238.4214 -52.0849 -36.8458 -81.6624 0 -1031.5598379 5.825E-9 3.475E-5 11.7611285,-5.9183053,-5.8428232,4.1239973,3.506925,-4.0444614 C01 [X(C11H17N1O2S1)] 1.2458263 -1.1503223 -0.9972582 @ 0.000150770 -0.000144677 0.000040719 -0.000016302 0.000006016 -0.000013807 -0.000029612 0.000128101 -0.000011078 -0.000071688 -0.000031348 -0.000013853 0.000107706 0.000009886 -0.000037994 -0.000019894 0.000001557 -0.000020123 -0.000028355 0.000025337 0.000010438 -0.000138171 0.000043579 -0.000015896 0.000005864 0.000001016 0.000006582 0.000005897 -0.000008193 0.000021889 0.000038838 -0.000019066 -0.000003938 -0.000006132 0.000017226 -0.000023523 0.000015823 0.000002186 0.000021494 -0.000020539 -0.000023637 -0.000009917 0.000006561 0.000000906 -0.000009651 -0.000014512 -0.000012334 0.000020319 -0.000003659 0.000009484 0.000006558 -0.000004260 0.000010500 -0.000003739 0.000019779 0.000004874 0.000026664 -0.000003767 0.000001290 -0.000010850 -0.000003692 0.000001816 -0.000000817 0.000004409 -0.000000716 -0.000009162 0.000011421 -0.000010389 0.000009522 0.000000471 0.000005293 0.000013937 0.000006156 0.000002313 0.000016191 0.000000765 0.000004325 0.000007708 -0.000000487 -0.000006309 -0.000006488 -0.000004894 0.000002037 0.000004815 0.000000880 -0.000007346 -0.000009978 -0.000005476 -0.000011866 -0.000012456 0.000001728 0.000008500 -0.000002546 -0.000005631 -0.000010362 0.000008978 210.18819999999994 AuxInfo=1/0/N:9,15,7,6,13,14,10,11,12,5,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s8;s8;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000211876 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:9,15,7,6,13,14,10,11,12,5,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s8;s8;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15412.inp" -scrdir="/scratch/" chk=000211876-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211876 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000406 0.000090 0.078200 0.030561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.317900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.1124398674 192 440 192 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 210.18819999999994 AuxInfo=1/0/N:9,15,7,6,13,14,10,11,12,5,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s8;s8;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632078 0.000000 1.635625 2.864610 0.000000 1.887522 2.829758 2.871157 0.000000 2.859738 3.040470 3.892848 1.501215 0.000000 3.670758 3.841131 4.166889 2.559429 1.552260 0.000000 4.098950 4.295481 5.235148 2.444733 1.546125 2.568952 0.000000 1.882125 2.837754 2.831772 2.935728 4.151712 5.286612 4.942790 0.000000 3.488640 3.533596 3.550396 3.168263 2.607662 1.544004 3.967703 5.337738 0.000000 2.827654 4.070923 3.073893 3.744026 5.151940 6.140878 5.898945 1.402852 6.130153 0.000000 2.833329 3.119691 4.092348 3.656129 4.575717 5.916979 5.115788 1.403461 6.117522 2.471629 0.000000 4.682857 5.398641 5.385777 5.425696 6.638012 7.926010 7.019674 2.800907 8.122222 2.467923 2.468291 0.000000 4.141464 5.201349 4.467472 4.939333 6.318485 7.427417 6.867416 2.409723 7.507582 1.412828 2.834663 1.419652 0.000000 4.144168 4.503092 5.211581 4.873683 5.863407 7.245121 6.216015 2.409101 7.496472 2.834151 1.411634 1.420991 2.443518 0.000000 6.200474 6.867223 6.853352 6.868414 8.064302 9.389088 8.312397 4.318436 9.632817 3.857984 3.856700 1.517680 2.553659 2.552871 0.000000 2.759563 2.340056 4.015113 2.096829 1.108872 2.180122 2.178899 4.051782 2.806467 5.248396 4.249636 6.542161 6.378132 5.594311 7.972887 0.000000 4.170483 4.683677 4.433503 2.805963 2.179383 1.111337 2.811275 5.662968 2.191712 6.318104 6.421764 8.203798 7.588081 7.673492 9.632983 3.091307 0.000000 4.594925 4.472677 5.203595 3.478749 2.160757 1.108224 2.724399 6.176684 2.178198 7.127431 6.646069 8.768678 8.377553 7.976412 10.212481 2.532362 1.773434 0.000000 2.355404 3.576185 2.720021 1.040567 2.130178 2.630727 2.989978 3.409735 3.139570 3.871976 4.375262 5.828803 5.115671 5.502095 7.247850 2.940420 2.498790 3.669199 0.000000 4.122356 4.302265 5.451805 2.642242 2.190830 3.525679 1.102587 4.555600 4.787339 5.544828 4.487483 6.312245 6.339993 5.451290 7.519702 2.520257 3.811923 3.746864 3.359802 0.000000 4.598968 5.096860 5.507496 2.747148 2.199208 2.827624 1.105715 5.384359 4.301116 6.130299 5.719532 7.363003 7.082120 6.734518 8.613931 3.105581 2.616562 3.062703 2.930615 1.788819 0.000000 4.921880 4.823205 6.070474 3.416555 2.187681 2.819697 1.105765 5.871322 4.237261 6.913664 5.926706 7.953111 7.881891 7.042769 9.229686 2.519511 3.182549 2.516743 3.964699 1.797003 1.790611 0.000000 3.435161 2.983533 3.715617 3.508960 2.850427 2.196399 4.259681 5.279870 1.104959 6.230246 5.893488 8.058106 7.573983 7.301469 9.568770 2.598286 3.114364 2.560219 3.755800 4.951348 4.831442 4.419664 0.000000 2.944660 3.383240 2.601665 2.932736 2.932304 2.214075 4.374146 4.769199 1.105843 5.376912 5.742771 7.538588 6.782950 7.072219 9.046279 3.219796 2.558478 3.114985 2.696695 5.073792 4.608752 4.875181 1.779756 0.000000 4.539655 4.572251 4.374110 4.181153 3.553804 2.190728 4.753606 6.394547 1.105165 7.109775 7.214566 9.179494 8.503892 8.589768 10.689995 3.804175 2.543221 2.491612 4.006503 5.674800 4.962572 4.884250 1.790375 1.783336 0.000000 2.932018 4.378517 2.594774 3.810505 5.265328 6.013160 6.134012 2.172988 5.867904 1.094726 3.453832 3.468130 2.196949 3.928152 4.748939 5.497891 6.068662 7.069394 3.658836 5.957341 6.242619 7.167829 6.097885 4.982917 6.751576 0.000000 2.942918 2.677834 4.423676 3.656200 4.226865 5.604374 4.737844 2.174294 5.845432 3.454230 1.094499 3.467990 3.928605 2.194900 4.746250 3.682252 6.255813 6.190379 4.546179 4.102160 5.512435 5.393425 5.479739 5.655714 6.944890 4.342142 0.000000 4.997892 6.167129 5.048050 5.745110 7.184382 8.204042 7.724277 3.405149 8.246029 2.170378 3.930594 2.179514 1.095983 3.437956 2.758078 7.332095 8.262037 9.197601 5.765109 7.234695 7.829896 8.772441 8.390940 7.439611 9.190246 2.526233 5.024397 0.000000 5.002397 5.097941 6.188398 5.645085 6.462573 7.909465 6.672077 3.404755 8.228645 3.930228 2.169273 2.180800 3.437855 1.096139 2.756198 6.089264 8.401752 8.540529 6.367069 5.806248 7.264625 7.395526 7.950396 7.904689 9.331804 5.024052 2.523491 4.345310 0.000000 6.689289 7.472463 7.103311 7.460676 8.748770 9.987215 9.089715 4.840048 10.130629 4.099855 4.624753 2.180431 2.701634 3.439603 1.103536 8.706305 10.177099 10.873375 7.723948 8.364024 9.330381 10.051162 10.107335 9.448817 11.153771 4.814689 5.587629 2.481089 3.769779 0.000000 6.689521 7.119909 7.453150 7.461257 8.547562 9.917158 8.794301 4.839399 10.133797 4.604896 4.120137 2.180257 3.412853 2.733140 1.103971 8.325235 10.260743 10.681529 7.949749 7.952664 9.203284 9.637940 9.959040 9.606957 11.210503 5.558632 4.844006 3.727025 2.541240 1.787225 0.000000 6.666712 7.400061 7.395223 7.047861 8.216929 9.584408 8.267971 4.813346 9.989724 4.372723 4.325625 2.173173 3.113881 3.050103 1.107271 8.214865 9.752550 10.376403 7.406814 7.415648 8.483805 9.183648 9.998347 9.447749 11.046482 5.238686 5.167670 3.248582 3.138595 1.781092 1.780018 0.000000 C11H17NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:9,15,7,6,13,14,10,11,12,5,8,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,13.1,14.1/rA:32SO1O1NCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s1;s6;s8;s8;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s9;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1216834 0.2639486 0.2424302 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= 8256 NPrTT= 40835 LenC2= 7396 LenP2D= 23548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.60D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1030.90398515168 -1030.52729661115 0.376688540529 -1030.76888511019 -0.241588499045 -1030.68524253879 0.083642571401 -1031.53500159382 -0.849759055027 -1031.48058471692 0.054416876897 -1031.51142107105 -0.030836354127 -1031.55720312753 -0.045782056483 -1031.55971973701 -0.002516609482 -1031.55977939559 -0.000059658576 -1031.55978975464 -0.000010359053 -1031.55977924148 0.000010513158 -1031.55977438886 0.000004852623 -1031.55977977977 -0.000005390913 -1031.55977981369 -0.000000033911 -1031.55977987416 -0.000000060472 -1031.55977989010 -0.000000015948 -1031.55977989045 -0.000000000347 -1031.55977989051 -0.000000000055 -1031.55977989048 0.000000000031 -1031.55977989 20 1.027278686263e+03 -4.687127981496e+03 1.495177075475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256555. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.07D-15 1.01D-09 XBig12= 3.13D+02 7.21D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.07D-15 1.01D-09 XBig12= 1.95D+02 3.01D+00. 96 vectors produced by pass 2 Test12= 8.07D-15 1.01D-09 XBig12= 4.22D-01 1.27D-01. 96 vectors produced by pass 3 Test12= 8.07D-15 1.01D-09 XBig12= 1.71D-04 1.23D-03. 56 vectors produced by pass 4 Test12= 8.07D-15 1.01D-09 XBig12= 1.33D-08 8.48D-06. 6 vectors produced by pass 5 Test12= 8.07D-15 1.01D-09 XBig12= 9.11D-13 1.43D-07. 3 vectors produced by pass 6 Test12= 8.07D-15 1.01D-09 XBig12= 5.00D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.930 -4.154 139.689 5.165 15.327 124.839 326.591 -7.972 294.966 20.697 63.238 292.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1590.100S 2017-11-19T03:23:14.000+01:00 -88.29530 -18.76393 -18.76160 -14.02871 -9.95841 -9.94047 -9.93993 -9.93460 -9.93432 -9.92732 -9.92725 -9.90808 -9.89670 -9.88918 -9.87304 -7.88635 -5.90627 -5.90460 -5.90340 -0.96994 -0.87709 -0.82836 -0.80743 -0.73340 -0.70535 -0.70105 -0.66223 -0.65174 -0.60706 -0.57476 -0.56493 -0.53963 -0.52847 -0.48970 -0.45497 -0.44248 -0.42775 -0.42505 -0.40772 -0.39987 -0.39375 -0.38997 -0.38871 -0.37584 -0.36783 -0.35690 -0.34552 -0.33695 -0.33560 -0.32264 -0.32046 -0.29971 -0.29874 -0.28861 -0.26007 -0.25065 -0.24817 -0.24296 -0.23791 -0.23721 -0.21162 -0.08662 -0.07312 -0.06102 -0.01473 -0.00123 0.01229 0.06528 0.07724 0.08329 0.09372 0.09890 0.10715 0.12245 0.12472 0.12944 0.13801 0.14156 0.14457 0.14874 0.16087 0.16429 0.16641 0.17803 0.17842 0.18747 0.18850 0.20022 0.20157 0.21228 0.22425 0.23256 0.23341 0.24975 0.25846 0.26528 0.27490 0.28180 0.29638 0.29759 0.30698 0.31737 0.31967 0.32727 0.33668 0.34718 0.35598 0.35961 0.36205 0.37194 0.37738 0.38574 0.38948 0.40202 0.40461 0.40945 0.41482 0.43134 0.45115 0.47571 0.47716 0.48182 0.51225 0.52569 0.54131 0.56969 0.58191 0.60151 0.60676 0.61162 0.62058 0.64680 0.66728 0.70057 0.72345 0.73307 0.75437 0.78134 0.80339 0.81655 0.82019 0.82738 0.87071 0.87715 0.88275 0.92878 0.94369 0.94887 0.97174 0.98768 0.99195 1.01605 1.02193 1.02870 1.05039 1.06506 1.07614 1.09269 1.10006 1.11417 1.14120 1.15332 1.17651 1.19329 1.23129 1.23957 1.25818 1.32692 1.34522 1.38325 1.43168 1.43231 1.58867 5.06898 5.13635 5.18520 7.38721 22.27320 22.48574 22.50993 22.55226 22.59473 22.60913 22.63668 22.63813 22.66297 22.68213 22.75978 31.45073 41.43160 41.45029 191.63155 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.913054 -0.539993 -0.542616 -0.509357 -0.080981 -0.363278 -0.663575 -0.001893 -0.681822 -0.254767 -0.237703 0.452972 -0.370921 -0.357195 -0.799795 0.268207 0.189246 0.201387 0.299427 0.235653 0.206443 0.209528 0.232688 0.233132 0.211427 0.284981 0.277084 0.243005 0.242440 0.230050 0.231265 0.241908 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 S O O N C C C C C C C C C C C 0.913054 -0.539993 -0.542616 -0.209929 0.187225 0.027355 -0.011951 -0.001893 -0.004575 0.030214 0.039380 0.452972 -0.127916 -0.114755 -0.096572 0.00000 -1.07772532e+00 1.38628702e+00 -8.86947122e-01 2.18930234e+02 -4.15391529e+00 1.39688909e+02 5.16498670e+00 1.53272807e+01 1.24839118e+02 -16.5672 -4.7452 -0.0021 -0.0012 -0.0011 4.6132 12.7535 22.1151 39.0893 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 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 11.4651 20.7288 39.0590 42.2435 81.7025 89.6456 128.9317 136.5145 160.0889 203.6979 214.7304 227.5145 235.9271 257.4231 280.0680 293.7707 320.1583 364.8214 384.7602 403.0939 408.5795 423.2172 464.1365 507.3403 516.1789 589.5581 622.3598 710.7672 765.7827 770.0870 779.6187 798.2317 828.8181 839.1235 850.0331 905.7461 932.5788 963.6767 968.8965 983.2793 990.4462 995.8253 1001.1736 1036.3171 1049.4441 1055.3898 1113.9517 1117.9411 1125.8556 1156.6937 1184.5485 1218.6684 1235.0631 1278.2067 1291.0114 1296.4172 1333.6665 1374.0487 1380.9787 1383.6796 1392.0084 1399.4674 1403.0232 1458.2682 1465.3632 1470.7763 1474.6237 1475.3446 1475.4773 1480.2258 1493.7901 1596.5690 1597.8249 2956.9336 2980.1635 2981.0593 2982.5791 2993.3158 3019.5764 3062.5589 3074.7802 3077.4961 3083.7635 3092.2711 3101.6261 3135.3357 3136.9818 3162.3593 3165.6650 3340.9168 1.0229 3.4425 4.0519 4.1108 4.0515 1.8419 5.2948 4.0820 3.8978 1.2339 4.5533 3.5598 1.6620 2.6800 3.2833 4.2634 3.8593 3.5290 3.7776 4.4346 2.9803 2.5949 4.1697 3.4811 3.2413 5.9182 6.9584 3.2876 1.2936 2.7241 3.8292 10.9536 1.3567 1.6414 1.2472 2.2741 4.2255 1.3072 1.2604 1.3783 1.4794 4.4928 1.4581 3.5734 1.5892 2.4974 2.4402 1.3264 1.6900 2.0080 1.1429 2.9963 1.2409 1.2804 1.1970 1.2646 1.5359 1.2221 4.5164 1.2334 3.0766 1.2242 1.1966 1.0671 1.0547 1.0958 2.0242 1.0670 1.1375 1.0438 1.0513 6.4052 6.5531 1.0630 1.0390 1.0364 1.0376 1.0809 1.0984 1.0948 1.0995 1.0995 1.1002 1.1000 1.0997 1.0892 1.0894 1.0953 1.0965 1.0742 0.0001 0.0009 0.0036 0.0043 0.0159 0.0087 0.0519 0.0448 0.0589 0.0302 0.1237 0.1086 0.0545 0.1046 0.1517 0.2168 0.2331 0.2767 0.3295 0.4245 0.2931 0.2738 0.5292 0.5279 0.5088 1.2120 1.5880 0.9785 0.4470 0.9518 1.3713 4.1121 0.5491 0.6809 0.5310 1.0992 2.1652 0.7152 0.6971 0.7851 0.8551 2.6250 0.8611 2.2611 1.0312 1.6389 1.7841 0.9767 1.2621 1.5829 0.9448 2.6219 1.1152 1.2325 1.1755 1.2523 1.6095 1.3594 5.0747 1.3914 3.5124 1.4126 1.3878 1.3369 1.3343 1.3966 2.5934 1.3684 1.4590 1.3474 1.3822 9.6196 9.8572 5.4759 5.4367 5.4264 5.4383 5.7060 5.9005 6.0497 6.1243 6.1352 6.1643 6.1971 6.2333 6.3088 6.3161 6.4538 6.4742 7.0643 0.5339 0.5588 1.0504 0.7081 1.6971 0.2213 2.4101 2.0637 2.0959 0.1160 4.3207 16.3300 4.8499 1.3250 2.3564 11.8773 2.7078 2.0797 2.7139 8.6515 2.4176 46.2695 58.6216 19.6843 73.8625 29.4784 0.2763 1.0672 77.2789 34.5962 29.5665 77.6445 44.7598 35.0657 1.7661 12.8907 38.1464 1.5439 20.9762 0.2700 1.8824 3.6546 25.4345 0.6598 19.0564 23.3286 7.5745 19.1421 26.9800 12.6703 9.2437 5.3498 2.2945 10.2686 4.4848 2.5962 1.1347 6.2010 0.7789 8.2732 9.7084 15.1555 15.0882 2.8489 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