Gaussian 09 GINC-KIMIK2033 CBGUSER 000230704 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.22919999999976 0 1 AuxInfo=1/0/N:21,19,22,20,18,17,13,12,15,14,10,16,11,8,9,7,5,6,2,3,4,1/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SO1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s8;s4s9;s9;s8;s12;s10;s7s15;s11;s13s16;s10;s14s17;s14;s4;s12;s13;s15;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24798.inp" -scrdir="/scratch/" chk=000230704.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230704 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 32 16 16 16 16 16 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 21 21 21 22 22 22 2 3 8 9 11 22 7 7 16 10 13 11 12 15 19 17 14 23 18 24 20 21 16 25 18 20 26 27 28 29 30 31 32 33 34 35 36 37 1.4611 1.4516 1.7522 1.7311 1.3715 1.4507 1.2198 1.2198 1.4922 1.4009 1.3993 1.4006 1.4019 1.4111 1.4876 1.4069 1.3981 1.0995 1.3956 1.1008 1.4101 1.4933 1.3937 1.0947 1.4009 1.391 1.0853 1.0934 1.0982 1.1135 1.1008 1.092 1.0989 1.1003 1.099 1.0943 1.0935 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 8 11 5 5 6 1 1 10 1 1 11 8 8 15 4 4 9 9 9 14 8 8 18 12 12 20 10 10 16 7 7 15 11 11 20 13 13 16 10 10 10 28 28 29 14 14 17 14 14 14 32 32 33 4 4 4 35 35 36 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 8 9 8 9 9 22 6 16 16 10 13 13 11 12 12 15 19 19 9 17 17 14 23 23 18 24 24 20 21 21 16 25 25 15 18 18 20 26 26 16 27 27 28 29 30 29 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.825 108.0765 106.5972 107.6377 110.6909 105.3057 118.6157 124.8732 117.5189 117.6068 122.0978 117.1453 120.7487 122.806 118.6754 118.4601 118.9754 121.9613 119.0631 113.2424 124.9383 121.7995 120.9676 119.015 120.0174 120.6887 119.6763 119.6349 119.263 120.8756 119.8588 119.3368 120.6128 120.0499 119.0205 118.9709 122.0085 118.5006 121.2737 120.2252 118.2335 121.346 120.42 113.3342 111.557 111.9928 106.1656 106.9516 106.388 121.0072 119.4699 119.5229 112.6837 111.2022 111.7034 106.6848 106.853 107.3947 110.2357 110.1918 101.5658 112.3747 110.7961 111.1687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 3 3 9 9 2 2 3 3 8 8 22 22 11 11 11 5 5 6 6 1 1 13 13 1 1 10 10 1 1 12 12 1 1 11 11 8 8 19 19 8 8 8 15 15 15 4 4 9 9 9 9 23 23 8 8 24 24 12 12 21 21 12 12 12 20 20 20 10 10 25 25 7 7 15 15 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 11 11 22 22 22 16 16 16 16 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 19 19 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 21 21 16 16 16 16 18 18 18 18 20 20 20 20 10 13 10 13 10 13 11 12 11 12 11 12 9 17 35 36 37 15 18 15 18 15 19 15 19 18 24 18 24 4 17 4 17 14 23 14 23 16 25 16 25 28 29 30 28 29 30 20 26 20 26 20 21 20 21 16 27 16 27 17 31 17 31 32 33 34 32 33 34 7 18 7 18 13 27 13 27 14 31 14 31 42.8235 -136.1411 171.0669 -7.8977 -70.8077 110.2277 -170.757 12.0712 59.9549 -117.217 -56.0956 126.7326 -174.4194 7.1824 59.5484 -65.0514 177.0441 177.7222 -2.1931 -1.9271 178.1576 -179.942 0.2051 -1.014 179.133 179.8748 -0.1435 0.8954 -179.1229 4.509 -177.0361 -178.3134 0.1416 177.4447 -2.4706 0.1485 -179.7668 0.3905 -179.8537 -179.7522 0.0036 -168.2938 -48.5291 70.5964 11.8534 131.6181 -109.2564 178.1762 -2.0617 -0.092 179.6701 -0.4777 -179.8863 179.4368 0.0282 -0.1369 -179.8925 179.8813 0.1257 0.5294 -179.4708 179.9441 -0.0561 -5.394 114.3358 -125.696 175.2009 -65.0693 54.8989 -179.5479 0.3647 0.695 -179.3924 179.4195 -0.8225 -0.4931 179.2648 -0.2471 179.7531 179.9883 -0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12113 LenP2D= 38247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00472 0.00567 0.01014 0.01023 0.01276 0.01553 0.01614 0.01633 0.01753 0.01777 0.02022 0.02031 0.02046 0.02067 0.02073 0.02080 0.02090 0.02102 0.02103 0.02116 0.02122 0.02131 0.02191 0.02256 0.07182 0.07245 0.07275 0.07378 0.09846 0.10018 0.10143 0.10606 0.10647 0.13518 0.14413 0.15472 0.15912 0.15988 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16030 0.16055 0.16077 0.16458 0.17136 0.19698 0.22209 0.22509 0.23281 0.23590 0.24036 0.24658 0.24960 0.24975 0.24993 0.25009 0.25022 0.25085 0.25503 0.26130 0.27009 0.30287 0.31303 0.32187 0.32876 0.33316 0.33579 0.33599 0.33631 0.33722 0.33793 0.33805 0.33812 0.33859 0.34252 0.34329 0.34398 0.34425 0.34567 0.35224 0.36039 0.39009 0.40948 0.41363 0.41830 0.42346 0.43391 0.44763 0.45246 0.45644 0.45855 0.46316 0.46496 0.46951 0.51412 0.52103 0.91780 0.93282 0.95491 RFO step: Lambda=-5.14633281D-08. 1 2 3 0.00174307 0.00000358 0.00000000 0.00000343 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.09976 3.08363 3.62444 3.58971 2.63098 2.77482 2.43860 2.43905 2.81215 2.67651 2.65141 2.67160 2.64861 2.67870 2.86336 2.67995 2.67866 2.07282 2.66014 2.06994 2.68091 2.86876 2.66567 2.06669 2.66620 2.66674 2.06732 2.06430 2.08200 2.08546 2.09040 2.07262 2.08382 2.09069 2.08923 2.08995 2.09102 2.07678 2.07987 1.89818 1.83941 1.85368 1.93128 1.84948 2.05980 2.16604 2.05713 2.06001 2.11888 1.98698 2.17636 2.10982 2.02437 2.14688 2.01748 2.16288 2.10282 2.04572 2.18997 2.04731 2.09195 2.06635 2.12486 2.07476 2.07524 2.13318 2.05184 2.11411 2.11714 2.10012 2.10399 2.07908 2.06838 2.07242 2.14238 2.09408 2.10118 2.08792 2.05517 2.13319 2.09483 1.93307 1.93238 1.94063 1.90913 1.88504 1.86154 2.13427 2.07794 2.07097 1.94495 1.94011 1.94577 1.87657 1.88242 1.87057 1.93536 1.93886 1.83050 1.92323 1.91720 1.91670 0.76163 -2.33488 3.02009 -0.07642 -1.20839 1.97829 -3.04236 0.16707 0.97033 -2.10342 -1.03186 2.17758 -3.07686 0.08577 1.03074 -1.11426 3.09923 3.13362 -0.00954 -0.00441 3.13561 -3.10453 0.03822 -0.01309 3.12966 3.10405 -0.03382 0.00926 -3.12861 0.08521 -3.07567 -3.12912 -0.00680 3.07601 -0.05883 0.00385 -3.13099 0.00470 -3.13875 -3.13801 0.00173 -3.06490 -0.94393 1.12221 0.07790 2.19888 -2.01817 3.12772 -0.01378 0.00718 -3.13432 -0.00117 -3.12802 3.13344 0.00659 0.00320 -3.14002 3.14094 -0.00228 0.00181 -3.13992 3.12863 -0.01309 -0.12367 1.96931 -2.22795 3.03322 -1.15699 0.92894 -3.13602 0.00721 0.00740 -3.13255 3.13198 -0.00803 -0.01126 3.13192 -0.00497 3.13676 3.13654 -0.00492 0.00003 0.00004 0.00001 0.00001 -0.00003 0.00003 -0.00009 -0.00009 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00050 -0.00014 -0.00036 0.00024 0.00042 -0.00045 -0.00043 -0.00043 0.00009 0.00010 0.00005 0.00005 0.00001 0.00001 -0.00008 -0.00008 -0.00008 0.00008 0.00000 0.00016 -0.00010 -0.00027 0.00013 -0.00004 0.00014 0.00028 -0.00008 0.00006 0.00009 0.00007 0.00009 0.00007 -0.00254 -0.00255 -0.00271 -0.00254 -0.00256 -0.00271 -0.00012 -0.00009 0.00006 0.00009 0.00017 0.00035 0.00002 0.00020 0.00008 0.00002 -0.00009 -0.00015 -0.00015 -0.00016 -0.00033 -0.00034 -0.00538 -0.00550 -0.00547 -0.00519 -0.00531 -0.00528 -0.00001 -0.00002 0.00001 0.00000 -0.00008 -0.00002 -0.00007 -0.00001 0.00003 0.00004 0.00001 0.00001 3.09948 3.08346 3.62494 3.59028 2.63090 2.77491 2.43850 2.43894 2.81199 2.67646 2.65140 2.67160 2.64855 2.67872 2.86326 2.67997 2.67875 2.07280 2.66013 2.06991 2.68088 2.86874 2.66572 2.06669 2.66626 2.66679 2.06734 2.06432 2.08202 2.08547 2.09039 2.07263 2.08386 2.09074 2.08920 2.08995 2.09102 2.07678 2.07986 1.89837 1.83932 1.85356 1.93146 1.84934 2.05976 2.16609 2.05711 2.05998 2.11888 1.98689 2.17644 2.10977 2.02428 2.14703 2.01743 2.16290 2.10286 2.04579 2.18998 2.04723 2.09186 2.06644 2.12486 2.07469 2.07530 2.13319 2.05184 2.11408 2.11716 2.10017 2.10393 2.07908 2.06843 2.07246 2.14229 2.09408 2.10120 2.08791 2.05524 2.13317 2.09477 1.93310 1.93242 1.94080 1.90908 1.88508 1.86131 2.13431 2.07790 2.07097 1.94499 1.94012 1.94581 1.87645 1.88245 1.87056 1.93530 1.93882 1.83053 1.92328 1.91722 1.91671 0.76061 -2.33583 3.01909 -0.07735 -1.20932 1.97743 -3.04261 0.16660 0.97004 -2.10392 -1.03200 2.17721 -3.07662 0.08620 1.03029 -1.11468 3.09880 3.13371 -0.00944 -0.00437 3.13566 -3.10452 0.03823 -0.01317 3.12958 3.10397 -0.03374 0.00925 -3.12845 0.08511 -3.07593 -3.12899 -0.00684 3.07615 -0.05855 0.00377 -3.13093 0.00479 -3.13867 -3.13792 0.00180 -3.06744 -0.94649 1.11950 0.07536 2.19632 -2.02088 3.12760 -0.01388 0.00724 -3.13423 -0.00100 -3.12767 3.13346 0.00679 0.00328 -3.14000 3.14084 -0.00243 0.00166 -3.14007 3.12830 -0.01343 -0.12905 1.96381 -2.23342 3.02802 -1.16230 0.92365 -3.13603 0.00719 0.00741 -3.13255 3.13190 -0.00805 -0.01133 3.13191 -0.00493 3.13680 3.13654 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.009083 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.926511e-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 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 21 21 21 22 22 22 2 3 8 9 11 22 7 7 16 10 13 11 12 15 19 17 14 23 18 24 20 21 16 25 18 20 26 27 28 29 30 31 32 33 34 35 36 37 1.6403 1.6318 1.918 1.8996 1.3923 1.4684 1.2905 1.2907 1.4881 1.4163 1.4031 1.4137 1.4016 1.4175 1.5152 1.4182 1.4175 1.0969 1.4077 1.0954 1.4187 1.5181 1.4106 1.0936 1.4109 1.4112 1.094 1.0924 1.1017 1.1036 1.1062 1.0968 1.1027 1.1063 1.1056 1.106 1.1065 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 8 11 5 5 6 1 1 10 1 1 11 8 8 15 4 4 9 9 9 14 8 8 18 12 12 20 10 10 16 7 7 15 11 11 20 13 13 16 10 10 10 28 28 29 14 14 17 14 14 14 32 32 33 4 4 4 35 35 36 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 8 9 8 9 9 22 6 16 16 10 13 13 11 12 12 15 19 19 9 17 17 14 23 23 18 24 24 20 21 21 16 25 25 15 18 18 20 26 26 16 27 27 28 29 30 29 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.168 108.7577 105.3905 106.2083 110.6544 105.9675 118.0177 124.1049 117.8651 118.0297 121.403 113.8456 124.6961 120.8839 115.9877 123.0071 115.5932 123.924 120.4828 117.2112 125.4762 117.3023 119.8601 118.3933 121.7454 118.8751 118.9024 122.2221 117.562 121.1294 121.303 120.3281 120.5495 119.1223 118.5093 118.7411 122.7496 119.9822 120.3885 119.6293 117.7523 122.2226 120.0251 110.757 110.7172 111.1899 109.385 108.0049 106.6586 122.2849 119.0571 118.658 111.4377 111.1599 111.4846 107.5198 107.8545 107.1755 110.8881 111.0887 104.8799 110.1932 109.8472 109.8188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 9 9 2 2 3 3 8 8 22 22 11 11 11 5 5 6 6 1 1 13 13 1 1 10 10 1 1 12 12 1 1 11 11 8 8 19 19 8 8 8 15 15 15 4 4 9 9 9 9 23 23 8 8 24 24 12 12 21 21 12 12 12 20 20 20 10 10 25 25 7 7 15 15 11 11 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 11 11 22 22 22 16 16 16 16 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 19 19 19 19 19 19 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 21 21 16 16 16 16 18 18 18 18 20 20 20 10 13 10 13 10 13 11 12 11 12 11 12 9 17 35 36 37 15 18 15 18 15 19 15 19 18 24 18 24 4 17 4 17 14 23 14 23 16 25 16 25 28 29 30 28 29 30 20 26 20 26 20 21 20 21 16 27 16 27 17 31 17 31 32 33 34 32 33 34 7 18 7 18 13 27 13 27 14 31 14 43.6383 -133.7786 173.0384 -4.3786 -69.2355 113.3476 -174.3146 9.5725 55.5956 -120.5173 -59.1213 124.7659 -176.291 4.9145 59.0568 -63.8423 177.5728 179.5434 -0.5465 -0.2529 179.6572 -177.8765 2.19 -0.7503 179.3163 177.849 -1.9378 0.5305 -179.2562 4.882 -176.2227 -179.2851 -0.3898 176.2424 -3.3708 0.2206 -179.3926 0.2695 -179.837 -179.7946 0.099 -175.6061 -54.0833 64.2977 4.4635 125.9863 -115.6327 179.2052 -0.7898 0.4116 -179.5833 -0.0668 -179.2223 179.5331 0.3776 0.1831 -179.9097 179.9624 -0.1304 0.1035 -179.9041 179.2574 -0.7502 -7.0857 112.8333 -127.6521 173.7905 -66.2905 53.2241 -179.6806 0.4131 0.4243 -179.482 179.449 -0.4604 -0.645 179.4457 -0.2846 179.723 179.7104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.22919999999976 AuxInfo=1/0/N:21,19,22,20,18,17,13,12,15,14,10,16,11,8,9,7,5,6,2,3,4,1/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SO1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s8;s4s9;s9;s8;s12;s10;s7s15;s11;s13s16;s10;s14s17;s14;s4;s12;s13;s15;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.461131 0.000000 1.451554 2.494370 0.000000 2.888225 4.273956 3.050998 0.000000 6.653853 7.421281 6.965650 6.184088 0.000000 6.682077 7.144636 7.407383 6.590546 2.162653 0.000000 6.015384 6.648504 6.557093 5.799616 1.219754 1.219788 0.000000 1.752159 2.606476 2.591974 2.893304 4.948854 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4.345540 4.258099 2.771397 3.652001 2.494858 2.420270 5.191395 2.889881 5.195684 6.406092 1.407688 7.482713 2.476639 1.410893 6.463505 0.000000 3.283839 3.146524 4.832267 4.741693 6.179736 5.128196 5.036524 2.587927 3.604957 1.515224 4.411790 3.879391 3.896103 4.872239 2.546437 3.842951 5.291718 4.405037 0.000000 4.668172 5.307255 5.443280 3.760868 9.717334 9.372344 8.943190 5.584538 2.772066 5.862131 2.450069 2.425465 6.449169 1.418676 6.968761 7.669283 1.411177 7.473251 5.473520 0.000000 5.355231 5.196365 6.371232 5.784294 11.150553 10.482824 10.208560 6.574815 3.838696 6.627743 4.395761 2.557097 7.730143 1.518081 7.895065 8.875738 3.868965 8.837861 5.731930 2.560301 0.000000 4.506338 6.067119 4.440865 1.468370 6.925448 7.498275 6.661340 4.442753 3.736102 5.236166 2.452574 4.925088 4.282091 5.184614 5.769888 5.625520 2.910399 4.945436 5.983447 4.320117 6.673242 0.000000 2.854841 2.395080 4.056780 4.546806 9.142080 8.634051 8.231885 4.261449 2.151679 4.483005 3.446517 1.096892 5.470039 2.201947 5.882389 6.802918 3.924894 6.665313 3.759431 3.438907 2.803512 5.863991 0.000000 2.822579 4.157482 2.358845 3.193886 4.878287 5.791082 4.685689 2.157316 4.060911 3.465429 4.132472 5.356477 1.095367 6.496264 3.924208 3.427463 5.516799 2.196757 4.745160 6.527039 7.885971 4.095352 5.633676 0.000000 5.100160 5.403304 6.245433 5.729206 3.957961 2.410751 2.676444 3.407090 5.673672 2.186621 5.990776 6.346882 3.923069 7.250174 1.093644 2.165059 6.927811 3.451253 2.766079 7.485795 8.264105 6.593118 6.418913 5.017546 0.000000 5.075582 6.238999 5.483346 2.786117 8.870035 8.879969 8.312984 5.545446 3.421149 6.005806 2.185780 3.922777 5.991287 3.459280 6.831317 7.183378 1.093980 6.829802 6.114881 2.171331 4.731316 2.606335 5.018832 5.972720 7.446260 0.000000 4.989588 6.100284 4.910104 4.829983 2.432372 3.978454 2.697080 3.427974 6.058018 3.981772 5.930129 7.334433 2.194255 8.386903 3.456546 2.174010 7.178861 1.092382 5.496755 8.284700 9.783032 5.286082 7.631284 2.574212 4.334429 7.436207 0.000000 4.376908 4.138757 5.901958 5.649600 6.218442 4.792106 4.980056 3.482274 4.632148 2.166341 5.344771 4.805424 4.662702 5.655692 2.633176 4.040575 6.107727 4.898514 1.101746 6.232493 6.379601 6.788427 4.659081 5.609250 2.391983 6.868064 5.962793 0.000000 3.088643 2.423491 4.636092 5.201934 6.846203 5.894874 5.749262 2.879628 3.686695 2.167226 4.766825 3.756574 4.221836 4.890911 3.305841 4.505774 5.691509 4.905895 1.103578 5.728558 5.604306 6.560855 3.336434 4.937160 3.584029 6.621460 5.980730 1.799682 0.000000 3.273813 3.308450 4.862408 4.283044 6.793454 5.800009 5.685242 2.951852 2.985077 2.175147 3.711444 3.111478 4.280908 3.915631 3.253434 4.472307 4.390314 4.920262 1.106190 4.463795 4.794182 5.477090 3.187705 5.023196 3.489832 5.226951 5.996480 1.786314 1.772414 0.000000 5.764627 6.359851 6.498382 4.653623 10.598331 10.203765 9.826101 6.638879 3.868800 6.850133 3.435155 3.421331 7.480505 2.174163 7.898342 8.608911 2.163074 8.453570 6.398564 1.096781 2.760952 4.967848 4.355180 7.557780 8.348871 2.478050 9.242779 7.071143 6.686718 5.343392 0.000000 5.265695 4.771975 6.369621 6.257979 11.220096 10.464251 10.230038 6.535060 4.060884 6.517196 4.912420 2.664062 7.772335 2.178119 7.824958 8.881115 4.654738 8.892850 5.486977 3.473138 1.102710 7.308388 2.454535 7.966940 8.157056 5.609262 9.878277 6.101954 5.173858 4.676588 3.825676 0.000000 5.963971 5.851976 6.764286 6.269133 11.993602 11.448820 11.106935 7.347294 4.448812 7.543151 4.895822 3.245329 8.421231 2.177403 8.836850 9.745374 4.250404 9.594551 6.734504 2.928244 1.106343 7.058128 3.499581 8.455364 9.267824 5.011498 10.493184 7.435047 6.560768 5.816506 2.905502 1.781706 0.000000 6.113342 5.982532 7.233152 6.287926 11.439096 10.614274 10.450124 7.109684 4.519774 6.987056 4.913433 3.333002 8.292223 2.180882 8.154975 9.198561 4.202685 9.293619 5.997672 2.847912 1.105570 7.062146 3.638931 8.546849 8.403587 4.930745 10.256867 6.492685 5.999102 4.992844 2.746679 1.784888 1.780075 0.000000 4.993316 6.517273 4.732465 2.130084 7.966669 8.596849 7.739730 5.274143 4.066699 6.151956 2.757904 5.120974 5.138856 5.212990 6.795790 6.674764 2.897256 5.915990 6.797865 4.238141 6.640378 1.105953 6.098017 4.787480 7.633674 2.430814 6.213548 7.656602 7.280553 6.216413 4.761931 7.356905 6.854076 7.076484 0.000000 5.106752 6.578551 5.314610 2.133012 6.962623 7.322234 6.627427 4.834818 4.128629 5.357233 2.794768 5.186072 4.801212 5.262175 5.766701 5.714620 2.903147 5.276494 5.997687 4.261668 6.696578 1.106522 6.174790 4.831250 6.449401 2.383844 5.663099 6.673031 6.711822 5.404757 4.770300 7.396167 7.151367 6.913885 1.814491 0.000000 4.807960 6.431101 4.522859 2.047600 6.292498 7.167432 6.214904 4.479427 4.440984 5.362278 3.321049 5.738648 3.975504 6.156600 5.704178 5.293028 3.978404 4.458386 6.342477 5.381212 7.663685 1.098985 6.591908 3.698014 6.580783 3.700919 4.594045 7.122304 6.930999 6.005457 6.062033 8.232736 8.066975 8.085904 1.804496 1.804649 0.000000 0.4518665 0.1469993 0.1406223 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= 245 245 245 246 247 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 11945 LenP2D= 37314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.72D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 247 247 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1407.09812741656 -1407.21996684418 -0.121839427616 -1405.02017171336 2.199795130817 -1407.62031370009 -2.600141986732 -1407.77868168958 -0.158367989486 -1407.83510968121 -0.056427991628 -1407.84563389211 -0.010524210904 -1407.84754348028 -0.001909588167 -1407.84851902534 -0.000975545061 -1407.84860355002 -0.000084524684 -1407.84861257543 -0.000009025405 -1407.84861339372 -0.000000818287 -1407.84859502281 0.000018370905 -1407.84859485520 0.000000167607 -1407.84859574225 -0.000000887047 -1407.84859586206 -0.000000119805 -1407.84859593486 -0.000000072801 -1407.84859594186 -0.000000007007 -1407.84859594321 -0.000000001346 -1407.84859594326 -0.000000000054 -1407.84859594329 -0.000000000029 -1407.84859594331 -0.000000000016 -1407.84859594 22 1.404603313702e+03 -7.357582950399e+03 2.518269570001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10360008e+00 -5.50160709e-01 2.05954301e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 8 7 6 6 6 6 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 0.022367652 -0.012683395 0.099614145 -0.017533841 0.162054567 -0.063205921 -0.016578556 -0.139466504 -0.119879776 0.006194344 -0.006539361 -0.002459741 0.043309366 -0.082775289 -0.019523057 0.031128176 0.071582881 0.054901969 -0.063874217 0.009602412 -0.030229599 0.050191461 -0.012458475 0.022775226 -0.048703060 0.004673210 0.046849369 0.004356698 0.009233731 0.006624948 0.005033682 -0.005016951 -0.000794247 0.003658631 0.009088898 -0.009534954 -0.002953464 -0.012794890 -0.009933099 -0.004412700 0.000330218 0.003775722 -0.000300948 0.004724012 0.001364904 -0.001257483 -0.002593130 -0.001540212 0.003383533 -0.003789862 -0.001240834 0.005305738 -0.006506169 -0.002680594 -0.009192207 0.023488441 -0.003600863 -0.005119559 0.003492320 0.001668023 -0.008344666 0.009762676 -0.000567516 0.010771910 -0.000546636 -0.008850414 0.001338832 -0.002088940 0.001205562 -0.000726248 0.004113044 0.002485002 -0.000356714 -0.000782466 -0.000726460 0.000877999 -0.004597728 0.002924396 0.000479622 0.000853272 0.000823372 0.004663142 -0.001592546 0.003829894 0.001182721 -0.004702021 0.005274130 -0.003672073 -0.001091271 0.001894012 -0.002160475 0.000246749 0.002108140 0.001697467 0.001570074 -0.002357036 -0.004198251 -0.001197083 0.000124688 -0.000997129 0.000874488 0.004475527 -0.005252938 -0.005578577 0.001199858 0.000365107 -0.002497042 0.008264345 -0.000671553 -0.006392656 0.004941090 0.162054567 0.031298044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1407.93727460944 -1407.93728841293 -0.000013803488 -1407.93728611370 0.000002299235 -1407.93728860579 -0.000002492096 -1407.93728865888 -0.000000053083 -1407.93728867406 -0.000000015185 -1407.93728867708 -0.000000003018 -1407.93728867784 -0.000000000760 -1407.93728867791 -0.000000000073 -1407.93728867785 0.000000000067 -1407.93728868 10 1.402206810232e+03 -7.202076748368e+03 2.442388690325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.297729 -18.824139 -18.810001 -18.809957 -18.761594 -18.761030 -14.220552 -10.004295 -9.989479 -9.974816 -9.973784 -9.966914 -9.963487 -9.949875 -9.949069 -9.947531 -9.941690 -9.938915 -9.937132 -9.936675 -9.910545 -9.909844 -7.889235 -5.908871 -5.907323 -5.906517 -1.119393 -1.002842 -0.967601 -0.964123 -0.874063 -0.835747 -0.814125 -0.765863 -0.737832 -0.735311 -0.719613 -0.680769 -0.676705 -0.657324 -0.632625 -0.624800 -0.582977 -0.576319 -0.556194 -0.534422 -0.511112 -0.502886 -0.479020 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0.000112008 -0.000007983 0.000023621 0.000004704 0.000001755 0.000006616 -0.000012613 0.000020826 0.000009339 -0.000004803 0.000026988 0.000006806 0.000028178 -0.000042798 -0.000006998 0.000003773 0.000005189 -0.000017444 0.000005287 -0.000023716 -0.000007257 -0.000012376 0.000002108 0.000016368 -0.000001858 -0.000017412 -0.000000302 0.000017128 0.000002091 0.000012839 0.000011467 -0.000004315 -0.000001121 -0.000021578 0.000006108 -0.000019631 0.000016343 -0.000017926 -0.000020278 0.000008717 0.000011553 0.000014589 0.000009184 -0.000009310 0.000014763 0.000008123 -0.000036088 0.000011361 -0.000001260 -0.000003782 0.000009342 0.000001455 0.000010776 -0.000002306 -0.000004042 0.000005035 -0.000002568 0.000003254 -0.000009408 0.000003633 0.000000987 0.000000083 -0.000009071 0.000004882 0.000006206 0.000005546 -0.000012757 -0.000000214 0.000009095 -0.000008489 0.000001005 0.000012555 0.000000233 -0.000001767 0.000009352 0.000005408 0.000011641 0.000013610 -0.000008969 0.000002963 -0.000007504 -0.000010173 -0.000012603 0.000014887 -0.000003774 0.000001513 -0.000007346 0.000004631 -0.000000810 -0.000003131 -0.000000838 -0.000001832 -0.000004670 306.22919999999976 AuxInfo=1/0/N:21,19,22,20,18,17,13,12,15,14,10,16,11,8,9,7,5,6,2,3,4,1/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SO1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s8;s4s9;s9;s8;s12;s10;s7s15;s11;s13s16;s10;s14s17;s14;s4;s12;s13;s15;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000230704 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.22919999999976 0 1 AuxInfo=1/0/N:21,19,22,20,18,17,13,12,15,14,10,16,11,8,9,7,5,6,2,3,4,1/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SO1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s8;s4s9;s9;s8;s12;s10;s7s15;s11;s13s16;s10;s14s17;s14;s4;s12;s13;s15;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25607.inp" -scrdir="/scratch/" chk=000230704-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 000230704 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 32 16 16 16 16 16 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000052 0.149949 0.028312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.118187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1949.5438895582 258 600 258 84 84 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.22919999999976 AuxInfo=1/0/N:21,19,22,20,18,17,13,12,15,14,10,16,11,8,9,7,5,6,2,3,4,1/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SO1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s8;s4s9;s9;s8;s12;s10;s7s15;s11;s13s16;s10;s14s17;s14;s4;s12;s13;s15;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640323 0.000000 1.631787 2.821780 0.000000 3.053146 4.599926 3.209437 0.000000 6.824798 7.700031 7.111361 6.604880 0.000000 6.863516 7.414111 7.638007 6.976163 2.280124 0.000000 6.143817 6.879878 6.704343 6.161359 1.290454 1.290691 0.000000 1.917969 2.897001 2.844034 3.183636 4.972507 4.962985 4.230340 0.000000 1.899594 2.820113 2.908253 2.395234 7.725091 7.569079 6.975041 3.048211 0.000000 2.918141 3.360113 4.166329 4.064437 4.833828 4.187258 3.801785 1.416346 3.651627 0.000000 2.892079 4.142377 3.457664 1.392254 7.585113 7.612291 6.957795 3.537878 1.413748 4.192811 0.000000 2.811785 2.975897 3.926357 3.707143 8.873490 8.461570 8.012739 4.109351 1.401582 4.418358 2.474250 0.000000 2.796965 3.986667 2.956303 3.307737 4.177752 4.796811 3.774177 1.403064 3.985783 2.497393 4.133869 5.224484 0.000000 4.154238 4.379154 5.131417 4.266505 9.835765 9.348080 8.967238 5.308108 2.439675 5.508697 2.877791 1.417486 6.370522 0.000000 4.203105 4.706149 5.227799 4.848916 3.648141 2.769765 2.491628 2.397898 4.930012 1.417507 5.229435 5.764764 2.830136 6.763118 0.000000 4.656015 5.436529 5.278771 4.910119 2.382206 2.384449 1.488125 2.742287 5.545895 2.453264 5.633873 6.597706 2.412852 7.617925 1.410612 0.000000 4.193214 5.230689 4.768887 2.498276 8.679825 8.575394 8.026587 4.863579 2.418503 5.314683 1.418171 2.829026 5.497227 2.478450 6.299439 6.787178 0.000000 4.133776 5.176805 4.345540 4.258099 2.771398 3.652002 2.494858 2.420271 5.191395 2.889882 5.195684 6.406093 1.407689 7.482713 2.476640 1.410893 6.463505 0.000000 3.283839 3.146523 4.832266 4.741693 6.179736 5.128197 5.036524 2.587926 3.604956 1.515224 4.411790 3.879391 3.896103 4.872239 2.546437 3.842951 5.291718 4.405037 0.000000 4.668172 5.307255 5.443280 3.760868 9.717334 9.372343 8.943190 5.584537 2.772066 5.862131 2.450069 2.425464 6.449168 1.418676 6.968761 7.669283 1.411176 7.473251 5.473520 0.000000 5.355232 5.196366 6.371232 5.784294 11.150554 10.482825 10.208561 6.574814 3.838696 6.627743 4.395761 2.557096 7.730143 1.518081 7.895066 8.875738 3.868965 8.837861 5.731931 2.560302 0.000000 4.506338 6.067119 4.440866 1.468370 6.925448 7.498275 6.661340 4.442753 3.736103 5.236166 2.452575 4.925088 4.282091 5.184615 5.769888 5.625519 2.910399 4.945436 5.983447 4.320117 6.673243 0.000000 2.854842 2.395080 4.056780 4.546807 9.142081 8.634052 8.231885 4.261449 2.151678 4.483006 3.446517 1.096891 5.470039 2.201947 5.882389 6.802918 3.924893 6.665314 3.759431 3.438907 2.803512 5.863991 0.000000 2.822579 4.157482 2.358845 3.193886 4.878287 5.791083 4.685689 2.157317 4.060912 3.465429 4.132472 5.356477 1.095367 6.496265 3.924209 3.427463 5.516799 2.196757 4.745160 6.527039 7.885971 4.095352 5.633677 0.000000 5.100160 5.403303 6.245433 5.729206 3.957961 2.410751 2.676444 3.407089 5.673672 2.186621 5.990776 6.346882 3.923069 7.250174 1.093643 2.165058 6.927811 3.451253 2.766079 7.485794 8.264105 6.593118 6.418913 5.017546 0.000000 5.075583 6.238999 5.483347 2.786117 8.870035 8.879969 8.312984 5.545446 3.421149 6.005806 2.185781 3.922778 5.991288 3.459281 6.831317 7.183378 1.093981 6.829802 6.114882 2.171331 4.731316 2.606336 5.018832 5.972721 7.446260 0.000000 4.989588 6.100284 4.910105 4.829983 2.432372 3.978454 2.697080 3.427974 6.058018 3.981773 5.930129 7.334434 2.194255 8.386903 3.456546 2.174010 7.178862 1.092382 5.496755 8.284699 9.783033 5.286082 7.631285 2.574212 4.334428 7.436207 0.000000 4.376908 4.138757 5.901958 5.649600 6.218442 4.792107 4.980056 3.482274 4.632148 2.166340 5.344771 4.805424 4.662702 5.655692 2.633176 4.040574 6.107727 4.898514 1.101746 6.232493 6.379601 6.788427 4.659081 5.609250 2.391983 6.868064 5.962792 0.000000 3.088643 2.423491 4.636091 5.201934 6.846203 5.894874 5.749262 2.879628 3.686695 2.167226 4.766824 3.756574 4.221835 4.890911 3.305841 4.505773 5.691509 4.905895 1.103578 5.728557 5.604306 6.560855 3.336434 4.937160 3.584029 6.621460 5.980730 1.799682 0.000000 3.273814 3.308450 4.862408 4.283044 6.793454 5.800010 5.685243 2.951852 2.985076 2.175148 3.711444 3.111477 4.280908 3.915631 3.253435 4.472307 4.390314 4.920263 1.106190 4.463794 4.794181 5.477090 3.187705 5.023196 3.489832 5.226951 5.996480 1.786314 1.772414 0.000000 5.764628 6.359851 6.498383 4.653624 10.598332 10.203765 9.826101 6.638879 3.868800 6.850134 3.435156 3.421331 7.480505 2.174163 7.898343 8.608911 2.163073 8.453570 6.398564 1.096781 2.760952 4.967848 4.355180 7.557780 8.348871 2.478050 9.242780 7.071143 6.686718 5.343392 0.000000 5.265695 4.771975 6.369620 6.257979 11.220096 10.464251 10.230037 6.535059 4.060883 6.517195 4.912419 2.664061 7.772335 2.178119 7.824958 8.881114 4.654737 8.892850 5.486977 3.473138 1.102711 7.308388 2.454535 7.966940 8.157056 5.609263 9.878277 6.101954 5.173857 4.676587 3.825676 0.000000 5.963972 5.851976 6.764286 6.269133 11.993602 11.448820 11.106934 7.347293 4.448811 7.543151 4.895821 3.245328 8.421230 2.177402 8.836850 9.745373 4.250403 9.594551 6.734504 2.928244 1.106343 7.058128 3.499580 8.455363 9.267824 5.011497 10.493184 7.435047 6.560768 5.816505 2.905502 1.781707 0.000000 6.113343 5.982532 7.233152 6.287926 11.439096 10.614275 10.450124 7.109684 4.519774 6.987056 4.913433 3.333001 8.292223 2.180882 8.154976 9.198560 4.202684 9.293619 5.997673 2.847912 1.105570 7.062147 3.638931 8.546849 8.403587 4.930746 10.256868 6.492685 5.999102 4.992843 2.746679 1.784888 1.780075 0.000000 4.993316 6.517274 4.732466 2.130085 7.966670 8.596850 7.739730 5.274143 4.066700 6.151957 2.757904 5.120975 5.138856 5.212990 6.795791 6.674765 2.897256 5.915991 6.797865 4.238141 6.640378 1.105954 6.098017 4.787481 7.633674 2.430814 6.213548 7.656602 7.280553 6.216413 4.761931 7.356905 6.854075 7.076484 0.000000 5.106752 6.578551 5.314611 2.133012 6.962624 7.322234 6.627427 4.834818 4.128630 5.357233 2.794769 5.186073 4.801212 5.262175 5.766701 5.714620 2.903147 5.276494 5.997687 4.261667 6.696578 1.106522 6.174790 4.831250 6.449401 2.383844 5.663099 6.673030 6.711822 5.404757 4.770300 7.396167 7.151366 6.913885 1.814492 0.000000 4.807960 6.431102 4.522860 2.047600 6.292499 7.167432 6.214904 4.479427 4.440985 5.362279 3.321049 5.738648 3.975504 6.156600 5.704179 5.293028 3.978405 4.458385 6.342477 5.381212 7.663685 1.098985 6.591908 3.698015 6.580782 3.700920 4.594045 7.122304 6.930999 6.005457 6.062034 8.232736 8.066975 8.085905 1.804496 1.804649 0.000000 C15H15NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.22919999999976 AuxInfo=1/0/N:21,19,22,20,18,17,13,12,15,14,10,16,11,8,9,7,5,6,2,3,4,1/E:(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SO1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s5s6;s1;s1;s8;s4s9;s9;s8;s12;s10;s7s15;s11;s13s16;s10;s14s17;s14;s4;s12;s13;s15;s17;s18;s19;s19;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4518665 0.1469993 0.1406223 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= 13861 NPrTT= 70631 LenC2= 11945 LenP2D= 37314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.72D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 245 245 245 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1407.11870611755 -1407.13364752969 -0.014941412147 -1399.11754092557 8.016106604121 -1407.34505430702 -8.227513381451 -1407.80983793282 -0.464783625796 -1407.87951216350 -0.069674230680 -1407.92160836642 -0.042096202925 -1407.92657917769 -0.004970811265 -1407.93663150205 -0.010052324358 -1407.93690014856 -0.000268646517 -1407.93708767092 -0.000187522353 -1407.93718983735 -0.000102166434 -1407.93725401631 -0.000064178957 -1407.93727469527 -0.000020678963 -1407.93727977160 -0.000005076327 -1407.93722910516 0.000050666442 -1407.93722947592 -0.000000370761 -1407.93722915677 0.000000319143 -1407.93722942922 -0.000000272449 -1407.93722971696 -0.000000287740 -1407.93722973878 -0.000000021812 -1407.93722974011 -0.000000001336 -1407.93722974017 -0.000000000061 -1407.93722974031 -0.000000000141 -1407.93722974028 0.000000000035 -1407.93722974 25 1.402207107626e+03 -7.202076889301e+03 2.442388662377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862115. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.91D+02 1.08D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.99D+02 4.96D+00. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 9.25D-01 9.24D-02. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 7.36D-04 2.94D-03. 89 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.30D-07 4.44D-05. 21 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.51D-11 5.00D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 4.17D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.147 30.139 195.932 9.317 15.751 170.455 492.808 98.057 465.887 23.339 86.464 394.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3748.900S Thu Jan 4 03:28:46 2018 -88.29772 -18.82414 -18.81000 -18.80995 -18.76158 -18.76103 -14.22055 -10.00429 -9.98947 -9.97482 -9.97377 -9.96691 -9.96349 -9.94987 -9.94906 -9.94752 -9.94170 -9.93892 -9.93714 -9.93668 -9.91054 -9.90985 -7.88923 -5.90887 -5.90732 -5.90651 -1.11939 -1.00285 -0.96760 -0.96412 -0.87406 -0.83574 -0.81413 -0.76586 -0.73783 -0.73531 -0.71961 -0.68077 -0.67671 -0.65732 -0.63263 -0.62480 -0.58298 -0.57632 -0.55620 -0.53442 -0.51111 -0.50288 -0.47902 -0.47793 -0.47281 -0.46377 -0.44648 -0.43935 -0.43877 -0.42520 -0.42458 -0.42041 -0.40632 -0.40599 -0.39950 -0.39608 -0.39160 -0.38658 -0.36562 -0.36361 -0.35754 -0.35276 -0.34858 -0.34440 -0.33793 -0.31539 -0.29913 -0.27876 -0.27393 -0.26592 -0.26350 -0.25955 -0.24959 -0.24756 -0.23940 -0.23857 -0.23168 -0.22062 -0.14935 -0.08645 -0.07525 -0.07300 -0.06920 -0.05597 -0.01506 -0.00801 0.00399 0.02840 0.04754 0.06619 0.06880 0.07805 0.08335 0.08983 0.09190 0.10575 0.11111 0.12100 0.12852 0.13126 0.13752 0.14012 0.14678 0.14892 0.15494 0.15936 0.16111 0.16558 0.17157 0.17531 0.17870 0.18951 0.19888 0.20873 0.22333 0.22685 0.23440 0.23805 0.24011 0.24399 0.25449 0.26042 0.26838 0.27869 0.28486 0.28980 0.29559 0.30351 0.30766 0.31562 0.32531 0.32789 0.33127 0.33943 0.34691 0.34808 0.35591 0.36298 0.36749 0.36961 0.37524 0.37775 0.37862 0.39040 0.40118 0.40492 0.40854 0.41078 0.41863 0.42727 0.45295 0.46154 0.47428 0.48016 0.48860 0.49691 0.51193 0.51552 0.52476 0.53368 0.54054 0.55597 0.56751 0.58284 0.58607 0.59292 0.60123 0.61226 0.62564 0.63659 0.66485 0.66915 0.67001 0.68427 0.69632 0.70348 0.72348 0.74043 0.75386 0.75862 0.78038 0.79125 0.80380 0.80996 0.82513 0.84560 0.85549 0.87150 0.87282 0.89310 0.90221 0.92454 0.92794 0.94520 0.94786 0.97775 0.99100 1.00226 1.01984 1.02487 1.03239 1.04472 1.05470 1.05708 1.07044 1.08741 1.09821 1.10697 1.13120 1.14002 1.15914 1.20359 1.22498 1.25405 1.27046 1.28303 1.30011 1.34177 1.36984 1.41090 1.42447 1.49382 1.54036 1.58853 1.74067 1.77767 5.09789 5.11923 5.20673 7.47597 22.24144 22.26219 22.49143 22.51145 22.52386 22.55232 22.55979 22.61246 22.62209 22.63127 22.65967 22.67466 22.69064 22.75450 22.76820 31.33328 41.43893 41.44737 41.46090 41.53649 41.54789 191.73445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O N C C C C 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 0.844086 -0.539148 -0.520991 -0.266914 -0.199571 -0.200681 0.021253 -0.211687 -0.212017 0.541422 0.403699 -0.455785 -0.210289 0.461194 -0.540632 0.412163 -0.322866 -0.387937 -0.823844 -0.349075 -0.802686 -0.529070 0.306932 0.308449 0.297081 0.250512 0.295848 0.232371 0.291331 0.252208 0.237135 0.235721 0.238715 0.230043 0.233907 0.225745 0.253381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O O N C C C C C C C C C C C C C C C 0.844086 -0.539148 -0.520991 -0.266914 -0.199571 -0.200681 0.021253 -0.211687 -0.212017 0.541422 0.403699 -0.148854 0.098159 0.461194 -0.243551 0.412163 -0.072354 -0.092089 -0.047934 -0.111940 -0.098207 0.183964 0.00000 -2.21498496e+00 1.29274584e+00 -1.95238876e+00 2.92146712e+02 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