Gaussian 09 GINC-KIMIK2075 CBGUSER 000278069 EM64L-G09RevD.01 25-Mar-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 260.18239999999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,11,12,8,7,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;s2;s1;;s9;s3s7s9;s4s7s10;s9;s10;s13;s14s15;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17001.inp" -scrdir="/scratch/" chk=000278069.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 000278069 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 7 8 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 17 18 18 18 2 5 6 8 7 11 12 11 12 17 18 10 11 13 12 14 15 19 16 20 16 21 22 23 24 25 26 27 28 1.7672 1.428 1.428 1.7073 1.375 1.1948 1.1948 1.4713 1.4713 1.4844 1.4844 1.4223 1.5016 1.3798 1.5016 1.3798 1.414 1.0912 1.414 1.0912 1.3911 1.0917 1.0917 1.103 1.1082 1.1047 1.1047 1.1082 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 2 2 11 1 1 17 10 10 11 9 9 12 3 3 7 4 4 7 9 9 15 10 10 16 13 13 16 14 14 15 8 8 8 23 23 24 8 8 8 26 26 27 1 1 1 1 1 1 2 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 17 17 17 18 18 18 18 18 18 5 6 8 6 8 8 7 11 12 12 17 18 18 11 13 13 12 14 14 7 9 9 7 10 10 15 19 19 16 20 20 16 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.8551 107.8684 94.6071 122.0571 110.4257 110.4314 109.857 117.2381 117.226 111.6079 114.7771 114.769 113.8784 109.6852 121.1716 129.1411 109.6829 121.1719 129.1431 125.8631 131.3582 102.7575 125.8601 131.3599 102.7592 117.752 121.363 120.885 117.7519 121.3631 120.885 121.075 118.9438 119.9812 121.0749 118.9439 119.9812 114.1698 109.81 109.1927 108.4508 108.1394 106.8111 109.2021 109.8 114.17 106.812 108.1383 108.4515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 2 2 5 5 6 6 1 1 2 2 12 12 2 2 11 11 1 1 1 18 18 18 1 1 1 17 17 17 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 19 19 10 10 20 20 13 13 21 21 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 8 8 8 8 8 8 7 7 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 17 18 17 18 17 18 11 12 3 9 3 9 4 10 4 10 23 24 25 23 24 25 26 27 28 26 27 28 12 14 12 14 3 7 3 7 15 19 15 19 4 7 4 7 16 20 16 20 16 21 16 21 15 22 15 22 14 22 14 22 66.9975 -66.6113 -179.8114 -67.4096 67.338 43.5833 178.3309 -178.4184 -43.6707 -111.5487 111.5116 23.6807 -157.8381 162.9116 -18.6073 -23.6605 157.8457 -162.8967 18.6095 74.3063 -47.725 -164.5259 -60.8447 177.124 60.3232 164.641 47.8393 -74.1855 -60.2044 -177.006 60.9691 0.0034 -179.5129 179.5173 0.001 -170.6623 10.9776 9.874 -168.4861 0.4298 -179.6181 179.8396 -0.2083 170.6434 -10.983 -9.8903 168.4833 -0.431 179.6167 -179.8437 0.204 -0.4301 179.631 179.6176 -0.3214 0.4298 -179.6312 -179.6176 0.3214 0.0005 -179.9378 179.9389 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 151 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7693 LenP2D= 24856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.79D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00384 0.00513 0.00985 0.01030 0.01087 0.01237 0.01593 0.01706 0.01920 0.01999 0.02047 0.02068 0.02137 0.02201 0.02212 0.03500 0.04036 0.04450 0.06830 0.07045 0.07287 0.07436 0.07698 0.08107 0.11615 0.14785 0.15581 0.15639 0.15997 0.15999 0.16000 0.16002 0.16041 0.16144 0.16330 0.16733 0.17148 0.18010 0.19035 0.19568 0.21997 0.22303 0.22658 0.24409 0.24709 0.24854 0.24979 0.25207 0.25418 0.29363 0.30965 0.32450 0.32762 0.32860 0.33129 0.33184 0.33270 0.33373 0.34165 0.34363 0.34621 0.34648 0.34672 0.34732 0.35153 0.35995 0.38579 0.40982 0.43432 0.45760 0.47480 0.48064 0.49683 0.57395 1.03970 1.06237 1.07647 RFO step: Lambda=-8.80101407D-08. 1 2 0.00069079 0.00000066 0.00000058 0.00000025 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4.19892 3.05457 3.07354 3.55895 2.53997 2.34871 2.36642 2.77618 2.74202 2.80021 2.79282 2.68487 2.81753 2.65156 2.81406 2.65223 2.68067 2.06790 2.68055 2.06789 2.68050 2.06928 2.06935 2.09512 2.08321 2.08864 2.08961 2.08063 2.09881 1.94235 1.74519 1.91128 2.13668 1.86098 1.85857 1.87152 2.16461 2.15856 1.95591 1.94524 1.96259 2.03836 1.91502 2.11757 2.25060 1.91172 2.11726 2.25420 2.17953 2.28917 1.81436 2.17428 2.28289 1.82601 2.05398 2.10581 2.12339 2.05385 2.10708 2.12226 2.11175 2.08821 2.08322 2.11197 2.08828 2.08294 1.97606 1.90832 1.86726 1.91995 1.90306 1.88652 1.85672 1.90607 1.98611 1.90218 1.90359 1.90727 2.33675 0.05450 -1.89332 -1.11544 1.21180 0.98796 -2.96799 -2.98761 -0.66037 -1.52770 1.50876 -0.05510 3.10194 -3.10232 0.05472 0.03519 -3.10360 3.08279 -0.05600 1.43941 -0.70786 -2.74687 -0.84958 -2.99685 1.24733 2.98414 0.93360 -1.20260 -1.01812 -3.06866 1.07833 -0.00183 -3.14033 3.13693 -0.00157 3.12728 -0.03114 -0.01120 3.11356 0.00008 -3.13644 3.13824 0.00172 -3.10403 0.03451 0.03416 -3.11049 0.00175 3.14109 -3.13608 0.00326 0.00114 -3.13814 3.13760 -0.00167 -0.00053 3.13919 -3.13985 -0.00013 -0.00093 -3.14065 3.13836 -0.00137 -0.00006 0.00014 -0.00004 0.00007 -0.00006 0.00000 -0.00004 0.00003 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00046 0.00010 -0.00004 0.00053 -0.00016 0.00003 -0.00002 0.00018 0.00017 0.00020 0.00006 0.00003 -0.00008 0.00002 -0.00005 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00003 0.00002 0.00002 -0.00003 0.00040 -0.00030 0.00027 -0.00007 -0.00018 -0.00008 0.00029 0.00001 0.00007 -0.00009 -0.00034 -0.00018 -0.00025 0.00000 -0.00004 0.00004 0.00006 0.00003 -0.00009 -0.00009 0.00006 0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00009 -0.00012 0.00010 -0.00011 0.00024 -0.00005 -0.00003 0.00002 -0.00011 0.00014 0.00003 -0.00007 -0.00002 0.00012 0.00106 0.00022 0.00159 0.00075 0.00133 0.00049 -0.00028 -0.00032 0.00018 0.00002 0.00020 0.00004 0.00009 -0.00007 0.00006 -0.00009 -0.00218 -0.00224 -0.00241 -0.00133 -0.00139 -0.00155 0.00028 0.00045 0.00042 -0.00066 -0.00049 -0.00052 -0.00009 -0.00021 0.00010 -0.00002 -0.00014 0.00003 -0.00035 -0.00018 0.00001 -0.00001 0.00024 0.00022 -0.00005 0.00012 0.00008 0.00024 0.00001 -0.00006 -0.00013 -0.00020 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00007 0.00006 0.00000 0.00001 0.00001 0.00002 -0.00031 0.00012 0.00000 0.00021 -0.00008 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00013 -0.00009 -0.00006 -0.00006 -0.00003 0.00011 -0.00013 -0.00004 -0.00002 0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00006 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00010 -0.00002 -0.00005 -0.00003 -0.00035 -0.00029 -0.00035 -0.00025 -0.00038 -0.00015 -0.00027 -0.00017 -0.00030 0.00060 0.00008 -0.00034 -0.00033 0.00014 0.00015 0.00034 0.00034 -0.00013 -0.00013 -0.00016 -0.00019 -0.00018 -0.00003 -0.00007 -0.00005 -0.00065 -0.00062 -0.00066 -0.00079 -0.00076 -0.00080 0.00003 0.00005 -0.00004 -0.00002 -0.00009 -0.00010 -0.00001 -0.00002 0.00000 0.00004 -0.00009 -0.00005 0.00006 0.00006 0.00003 0.00003 0.00003 0.00004 0.00005 0.00007 0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00077 0.00022 -0.00004 0.00074 -0.00024 0.00002 -0.00005 0.00014 0.00016 0.00021 0.00011 0.00001 -0.00009 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00054 -0.00040 0.00020 -0.00013 -0.00021 0.00003 0.00015 -0.00003 0.00006 -0.00007 -0.00039 -0.00020 -0.00029 0.00000 -0.00004 0.00003 0.00006 0.00002 -0.00008 -0.00008 0.00006 0.00002 -0.00004 0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00010 -0.00012 0.00010 -0.00016 0.00022 -0.00006 -0.00002 0.00012 -0.00013 0.00008 0.00000 -0.00043 -0.00032 -0.00023 0.00081 -0.00016 0.00144 0.00047 0.00117 0.00019 0.00032 -0.00024 -0.00016 -0.00031 0.00034 0.00019 0.00043 0.00027 -0.00007 -0.00022 -0.00234 -0.00243 -0.00258 -0.00136 -0.00146 -0.00161 -0.00038 -0.00018 -0.00024 -0.00145 -0.00125 -0.00132 -0.00006 -0.00016 0.00006 -0.00004 -0.00024 -0.00007 -0.00037 -0.00021 0.00001 0.00003 0.00015 0.00018 0.00001 0.00017 0.00011 0.00028 0.00004 -0.00002 -0.00008 -0.00013 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00001 4.19815 3.05479 3.07350 3.55969 2.53974 2.34873 2.36637 2.77632 2.74218 2.80042 2.79293 2.68488 2.81744 2.65156 2.81401 2.65223 2.68067 2.06789 2.68056 2.06789 2.68050 2.06928 2.06935 2.09514 2.08317 2.08862 2.08960 2.08065 2.09878 1.94289 1.74479 1.91148 2.13655 1.86078 1.85860 1.87167 2.16458 2.15861 1.95584 1.94485 1.96239 2.03807 1.91502 2.11753 2.25063 1.91178 2.11729 2.25412 2.17945 2.28923 1.81438 2.17424 2.28295 1.82598 2.05399 2.10582 2.12336 2.05385 2.10708 2.12226 2.11176 2.08819 2.08323 2.11195 2.08829 2.08295 1.97611 1.90822 1.86714 1.92005 1.90291 1.88675 1.85666 1.90605 1.98623 1.90205 1.90367 1.90727 2.33632 0.05419 -1.89356 -1.11463 1.21164 0.98940 -2.96752 -2.98644 -0.66018 -1.52738 1.50853 -0.05525 3.10164 -3.10198 0.05491 0.03562 -3.10333 3.08272 -0.05622 1.43707 -0.71030 -2.74945 -0.85094 -2.99831 1.24572 2.98377 0.93343 -1.20284 -1.01957 -3.06991 1.07701 -0.00189 -3.14048 3.13699 -0.00160 3.12705 -0.03122 -0.01157 3.11336 0.00009 -3.13641 3.13839 0.00190 -3.10402 0.03469 0.03426 -3.11021 0.00179 3.14108 -3.13615 0.00313 0.00115 -3.13815 3.13760 -0.00170 -0.00054 3.13917 -3.13981 -0.00009 -0.00094 -3.14066 3.13837 -0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000019 0.003857 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209688e-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 1 1 1 1 2 3 4 7 7 8 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 17 18 18 18 2 5 6 8 7 11 12 11 12 17 18 10 11 13 12 14 15 19 16 20 16 21 22 23 24 25 26 27 28 2.222 1.6164 1.6264 1.8833 1.3441 1.2429 1.2523 1.4691 1.451 1.4818 1.4779 1.4208 1.491 1.4031 1.4891 1.4035 1.4185 1.0943 1.4185 1.0943 1.4185 1.095 1.0951 1.1087 1.1024 1.1053 1.1058 1.101 1.1106 -DE/DX = -0.0001|-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 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 2 2 2 5 5 6 1 2 2 11 1 1 17 10 10 11 9 9 12 3 3 7 4 4 7 9 9 15 10 10 16 13 13 16 14 14 15 8 8 8 23 23 24 8 8 8 26 26 27 1 1 1 1 1 1 2 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 17 17 17 18 18 18 18 18 18 5 6 8 6 8 8 7 11 12 12 17 18 18 11 13 13 12 14 14 7 9 9 7 10 10 15 19 19 16 20 20 16 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 111.2883 99.9918 109.5083 122.4225 106.6265 106.4884 107.2301 124.023 123.6761 112.0652 111.454 112.4481 116.7897 109.7225 121.3277 128.9496 109.5334 121.3101 129.1561 124.878 131.1598 103.955 124.5771 130.7998 104.6229 117.6842 120.6537 121.6614 117.6767 120.7266 121.5965 120.9945 119.6456 119.3597 121.0067 119.6498 119.3435 113.2198 109.3386 106.986 110.0049 109.0375 108.0898 106.3821 109.2098 113.7958 108.9872 109.0675 109.2786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 8 2 2 5 5 6 6 1 1 2 2 12 12 2 2 11 11 1 1 1 18 18 18 1 1 1 17 17 17 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 19 19 10 10 20 20 13 13 21 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 2 2 2 8 8 8 8 8 8 7 7 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 7 7 17 18 17 18 17 18 11 12 3 9 3 9 4 10 4 10 23 24 25 23 24 25 26 27 28 26 27 28 12 14 12 14 3 7 3 7 15 19 15 19 4 7 4 7 16 20 16 20 16 21 16 21 15 22 15 22 14 22 14 133.8857 3.1227 -108.4795 -63.9098 69.431 56.6059 -170.0533 -171.1773 -37.8364 -87.5305 86.4457 -3.1569 177.7282 -177.7498 3.1354 2.0161 -177.8231 176.6309 -3.2083 82.4723 -40.5575 -157.3838 -48.6772 -171.7069 71.4667 170.9787 53.4916 -68.9037 -58.334 -175.8212 61.7835 -0.1047 -179.9274 179.7329 -0.0897 179.1801 -1.7844 -0.6416 178.394 0.0046 -179.7047 179.8081 0.0987 -177.8476 1.9775 1.957 -178.2179 0.1004 179.9713 -179.684 0.1868 0.0651 -179.8021 179.7714 -0.0959 -0.0304 179.8623 -179.9001 -0.0074 -0.053 -179.946 179.8146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.18239999999986 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,11,12,8,7,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;s2;s1;;s9;s3s7s9;s4s7s10;s9;s10;s13;s14s15;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.767221 0.000000 3.844208 2.847344 0.000000 3.843327 2.846996 4.632165 0.000000 1.428024 2.590342 3.471107 4.861285 0.000000 1.428016 2.590551 4.858140 3.469433 2.498638 0.000000 2.581525 1.374951 2.377429 2.377404 3.047339 3.044008 0.000000 1.707269 2.553924 4.792022 4.785777 2.579868 2.579949 3.820106 0.000000 4.794926 3.587690 2.460390 3.555547 4.842082 5.191402 2.322835 6.069094 0.000000 4.794706 3.587642 3.555584 2.460408 5.196377 4.837302 2.322846 6.067603 1.422333 0.000000 3.617550 2.430461 1.194799 3.563966 3.572191 4.337419 1.471336 4.776622 1.501645 2.391002 0.000000 3.617055 2.430298 3.563993 1.194815 4.341291 3.568821 1.471329 4.773366 2.390957 1.501631 2.433935 0.000000 6.053093 4.908392 3.171344 4.823131 5.906700 6.476591 3.672991 7.344895 1.379813 2.441017 2.602813 3.703107 0.000000 6.052736 4.908319 4.823153 3.171416 6.482076 5.901579 3.673001 7.342422 2.441020 1.379812 3.703146 2.602821 2.850729 0.000000 7.102576 5.948399 4.551873 5.211872 7.078500 7.314235 4.645795 8.442477 2.391668 2.774643 3.841054 4.259036 1.413950 2.442305 0.000000 7.102428 5.948371 5.211857 4.551929 7.320077 7.072823 4.645800 8.441428 2.774648 2.391667 4.259060 3.841051 2.442306 1.413951 1.391083 0.000000 2.691145 3.033595 4.550733 5.670795 2.998388 3.899934 4.308124 1.484373 6.306613 6.579456 4.873566 5.455992 7.466704 7.924542 8.691044 8.886669 0.000000 2.691032 3.032562 5.674717 4.538811 3.899790 2.998975 4.304746 1.484382 6.576405 6.299781 5.455946 4.865380 7.922260 7.458100 8.882200 8.683886 2.488090 0.000000 6.400627 5.331923 3.054178 5.713353 6.039657 6.999105 4.220585 7.636063 2.159154 3.438128 2.904989 4.548533 1.091223 3.941935 2.184961 3.431553 7.577196 8.357890 0.000000 6.400028 5.331802 5.713393 3.054295 7.004474 6.034972 4.220599 7.631860 3.438129 2.159152 4.548576 2.905017 3.941933 1.091222 3.431551 2.184961 8.357946 7.566378 5.033126 0.000000 8.095078 6.964517 5.308723 6.299259 7.968520 8.342836 5.675024 9.440492 3.379010 3.866278 4.751142 5.349260 2.164487 3.429413 1.091664 2.155127 9.619178 9.929104 2.502483 4.330736 0.000000 8.094843 6.964473 6.299243 5.308799 8.348878 7.962761 5.675029 9.438816 3.866281 3.379008 5.349283 4.751147 3.429413 2.164487 2.155127 1.091663 9.932984 9.610996 4.330737 2.502484 2.482126 0.000000 3.098695 2.772269 4.068639 5.388868 3.473289 4.340742 4.012173 2.181887 5.825215 6.145545 4.421900 5.110248 6.950112 7.482618 8.169973 8.396358 1.102979 2.821301 7.051851 7.955993 9.080189 9.441486 0.000000 2.819295 3.379768 4.282823 6.162987 2.562069 4.146484 4.455836 2.132239 6.281169 6.744177 4.795362 5.771955 7.332987 8.115418 8.628548 8.963826 1.108199 3.436830 7.314111 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4.568696 3.409082 3.630753 2.177671 5.311969 4.428546 4.955833 3.141967 6.623010 5.141366 7.113986 6.482541 2.870467 1.110640 7.396321 4.904075 8.183400 7.203543 2.678246 3.817573 3.346010 1.805175 1.803672 0.000000 0.7818180 0.2398982 0.2073797 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7714 LenP2D= 24822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1268.62355983462 -1268.14144530040 0.482114534223 -1269.05706657245 -0.915621272053 -1269.06229005380 -0.005223481345 -1269.29016721518 -0.227877161380 -1269.30696369268 -0.016796477500 -1269.31060522113 -0.003641528455 -1269.31092014025 -0.000314919116 -1269.31095685006 -0.000036709807 -1269.31096058474 -0.000003734687 -1269.31103538755 -0.000074802808 -1269.31103544571 -0.000000058159 -1269.31103554223 -0.000000096519 -1269.31103580633 -0.000000264101 -1269.31103584489 -0.000000038564 -1269.31103584792 -0.000000003030 -1269.31103584797 -0.000000000048 -1269.31103584795 0.000000000023 -1269.31103584798 -0.000000000033 -1269.31103585 19 1.266408607391e+03 -6.024437674653e+03 1.968395104888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07878827e+00 -4.51790823e-02 -1.24472791e+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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.054654993 -0.003330607 -0.127405384 0.006955661 -0.001188849 -0.041416622 -0.027537529 0.069673431 -0.013954139 -0.028442043 -0.069964569 -0.010260343 0.021218046 0.178399838 0.091462991 0.019965625 -0.173040080 0.101395337 0.034361078 -0.000588956 -0.014365565 -0.033274077 -0.000817036 -0.033352848 -0.017088938 -0.009176365 -0.001163101 -0.016955073 0.009342750 -0.001639296 0.030616948 -0.071494597 0.021556287 0.031537369 0.072136037 0.017760769 0.010561790 0.011541701 -0.000284164 0.010413742 -0.011668743 0.000339010 0.005224898 0.016600728 -0.000117471 0.005015824 -0.016672774 0.000779217 -0.005147811 0.012415804 0.005650323 -0.005185580 -0.012130635 0.006296076 -0.000693958 0.002215446 -0.000232358 -0.000723359 -0.002216671 -0.000123209 0.002470940 0.000493580 0.000106437 0.002464831 -0.000516614 0.000134276 0.003539099 -0.002676113 -0.001458092 0.000751628 -0.003468681 -0.001488018 0.000157264 -0.003627896 0.002618881 0.000168247 0.003781657 0.002428097 0.000718130 0.003339704 -0.001696235 0.003562242 0.002638509 -0.001570859 0.178399838 0.039780116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1269.41452784746 -1269.41454203565 -0.000014188184 -1269.41449980900 0.000042226645 -1269.41454082476 -0.000041015759 -1269.41454343954 -0.000002614780 -1269.41454401499 -0.000000575452 -1269.41454401774 -0.000000002745 -1269.41454401994 -0.000000002205 -1269.41454402033 -0.000000000383 -1269.41454402036 -0.000000000031 -1269.41454402038 -0.000000000026 -1269.41454402 11 1.264470609011e+03 -5.938710857094e+03 1.927467403383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 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 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 -88.290110 -18.835381 -18.795184 -18.793193 -18.792403 -18.792106 -14.122862 -14.073543 -10.046849 -10.044716 -9.960885 -9.959947 -9.952884 -9.952009 -9.951404 -9.950932 -9.948832 -9.941347 -7.882275 -5.902983 -5.900915 -5.897517 -1.047912 -0.993021 -0.989570 -0.979600 -0.903316 -0.868511 -0.858952 -0.803310 -0.726165 -0.713527 -0.678259 -0.650312 -0.640962 -0.600597 -0.579390 -0.562539 -0.537227 -0.490137 -0.488730 -0.472071 -0.461151 -0.452656 -0.444438 -0.437291 -0.427236 -0.425228 -0.410268 -0.406490 -0.399069 -0.393880 -0.382005 -0.378532 -0.373269 -0.363065 -0.362006 -0.360355 -0.349400 -0.325974 -0.282819 -0.276801 -0.273590 -0.271165 -0.267853 -0.264845 -0.259907 -0.242835 -0.235534 -0.225973 -0.171246 -0.140495 -0.090290 -0.075092 -0.041816 -0.036018 -0.000713 0.009439 0.051245 0.064538 0.076881 0.083953 0.091298 0.095248 0.100614 0.104819 0.117344 0.118550 0.139757 0.148616 0.153142 0.160767 0.162750 0.173681 0.175035 0.192598 0.197415 0.208209 0.217336 0.225788 0.234508 0.245877 0.251582 0.253483 0.263016 0.274102 0.278711 0.286070 0.299261 0.307539 0.315263 0.316594 0.327170 0.335469 0.337612 0.339588 0.347990 0.369253 0.381867 0.389160 0.399291 0.406618 0.413713 0.426005 0.434229 0.441268 0.471867 0.483209 0.500680 0.513330 0.520368 0.533168 0.542191 0.550987 0.579560 0.583092 0.590566 0.600368 0.607594 0.626592 0.634617 0.642548 0.653476 0.664065 0.688926 0.700538 0.729779 0.736003 0.753097 0.766633 0.786130 0.795659 0.818676 0.826109 0.846929 0.854621 0.863435 0.883830 0.896632 0.901868 0.926907 0.932101 0.944711 0.961618 0.974064 0.991927 1.014875 1.046876 1.065187 1.083704 1.094892 1.102733 1.131339 1.146076 1.174550 1.181131 1.236585 1.253054 1.291729 1.349533 1.381078 1.424968 1.477338 1.655740 1.679569 1.720787 5.061498 5.074335 5.114837 7.236156 22.216161 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0.12178 0.10271 0.14219 1.17439 0.81402 0.75669 0.56173 0.89082 0.93590 0.78121 0.06718 0.16376 0.19229 1.17439 0.81402 0.75616 0.55966 0.89414 0.93089 0.78389 0.07720 0.15430 0.19869 1.17444 0.81415 0.76081 0.52737 0.92107 0.89228 0.77964 0.15561 -0.02328 0.20278 1.17444 0.81415 0.76072 0.52687 0.90208 0.91811 0.77290 0.07114 0.09354 0.17110 1.17426 0.81439 0.73645 0.69499 0.86786 0.96119 0.85845 0.13870 0.20853 0.12810 1.17425 0.81436 0.73501 0.71570 0.94075 0.77025 0.98148 0.17501 0.07034 0.23205 0.50982 0.21672 0.51045 0.21972 0.51350 0.24217 0.51362 0.24291 0.50682 0.24910 0.50563 0.22407 0.50496 0.24302 0.50427 0.25579 0.50649 0.21997 0.49946 0.21242 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 S O O O O O N N C C C C C C C C C C H H H H H H H H H H 1.077364 -0.248623 -0.144297 -0.201198 -0.500339 -0.535231 -0.142525 -0.278498 0.181882 0.186976 0.144238 0.144531 -0.337974 -0.343349 -0.204884 -0.205051 -0.582906 -0.609197 0.273465 0.269831 0.244333 0.243463 0.244081 0.270296 0.252019 0.239934 0.273544 0.288114 0.00000 1.13130271e+00 -2.22822063e+00 -7.97586415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8755 -5.6636 -2.0273 6.6674 -77.6363 -122.1046 -119.2496 7.2765 12.0037 -4.2651 28.6939 -15.7744 -12.9194 7.2765 12.0037 -4.2651 122.1284 -197.0275 -5.5555 67.1400 -93.3067 -24.1742 49.2741 -42.7268 -9.6063 17.9877 -4353.1848 -1487.3842 -589.7405 333.9067 331.4293 287.2836 -156.7610 26.7405 -140.0126 -1067.7463 -988.5950 -335.4375 -64.1471 25.3621 104.2465 0 -1269.414544 7.78E-9 3.7E-5 21.3331916,-11.7278971,-9.6052946,5.4098808,8.9244732,-3.1709782 C01 [X(C10H10N2O5S1)] 1.1313027 -2.2282206 -0.7975864 @ 0.000177786 -0.000041411 -0.000091766 0.000040412 -0.000057013 0.000087144 -0.000008592 -0.000002918 0.000001773 0.000019063 0.000031305 0.000011298 -0.000081930 0.000104171 0.000047767 -0.000017805 0.000025464 -0.000032304 -0.000093258 0.000060274 -0.000047275 -0.000062649 -0.000031553 0.000033513 -0.000020871 0.000004913 0.000004291 -0.000008276 0.000011767 0.000001615 0.000063484 0.000006069 0.000004016 0.000001396 -0.000092825 -0.000001480 0.000002376 -0.000004471 0.000000448 -0.000004360 -0.000007438 -0.000005017 0.000001740 -0.000008352 0.000003548 0.000002368 -0.000008128 0.000006460 -0.000020038 0.000029902 -0.000021476 0.000002001 -0.000005282 -0.000021034 0.000003260 -0.000004959 0.000000929 -0.000004450 -0.000005823 0.000006156 -0.000000169 -0.000005383 0.000003120 -0.000003670 -0.000008040 0.000006603 0.000000702 0.000000228 -0.000007517 0.000008185 0.000001321 0.000000601 0.000010110 -0.000002694 -0.000008158 -0.000001422 0.000008523 0.000009242 -0.000002992 0.000002103 0.000003827 -0.000002403 0.000000247 0.000003678 260.18239999999986 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,3,4,2;17,18,8,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1;4.1,5.1,6.3/rA:28S3O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s1;s2;s1;;s9;s3s7s9;s4s7s10;s9;s10;s13;s14s15;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000278069 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.18239999999986 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,3,4,2;17,18,8,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1;4.1,5.1,6.3/rA:28S3O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s1;s2;s1;;s9;s3s7s9;s4s7s10;s9;s10;s13;s14s15;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16998.inp" -scrdir="/scratch/" chk=000278069-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 000278069 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000259 0.000066 0.046101 0.016324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.782616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.3582482775 208 484 208 70 70 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 28 28 28 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 0 260.18239999999986 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,3,4,2;17,18,8,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1;4.1,5.1,6.3/rA:28S3O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s1;s2;s1;;s9;s3s7s9;s4s7s10;s9;s10;s13;s14s15;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221974 0.000000 3.951320 2.933971 0.000000 3.891674 2.908545 4.745050 0.000000 1.616408 3.187146 4.436142 5.421997 0.000000 1.626447 2.972638 3.749858 3.798164 2.842047 0.000000 2.917714 1.344096 2.406491 2.394988 4.108745 2.920722 0.000000 1.883315 3.358412 5.692672 3.981992 2.811004 2.816195 4.098817 0.000000 4.740711 3.635395 2.491391 3.601425 5.871512 3.977794 2.331884 6.022443 0.000000 4.728667 3.628344 3.597564 2.494519 6.116788 3.996118 2.326792 5.598834 1.420772 0.000000 3.706790 2.484853 1.242882 3.617027 4.622436 3.330706 1.469090 5.221881 1.490972 2.381453 0.000000 3.677327 2.464733 3.607377 1.252253 5.133684 3.363874 1.451014 4.341810 2.377170 1.489137 2.421827 0.000000 5.960360 4.978511 3.194862 4.888094 6.983347 5.023669 3.711082 7.312360 1.403142 2.461791 2.611912 3.712605 0.000000 5.942043 4.968525 4.884825 3.196873 7.398809 5.054471 3.704995 6.596082 2.461891 1.403500 3.716650 2.612805 2.879668 0.000000 6.958833 6.020458 4.583882 5.269446 8.129404 5.892017 4.688138 8.099549 2.414658 2.801222 3.851281 4.272694 1.418547 2.469235 0.000000 6.951181 6.016285 5.266584 4.585948 8.308520 5.905151 4.685653 7.790814 2.801016 2.414817 4.274965 3.850761 2.469140 1.418486 1.418462 0.000000 2.789994 3.712116 6.366699 4.615861 3.207637 4.113311 4.752564 1.481809 6.929998 6.502944 5.986461 5.102752 8.283417 7.549959 9.129269 8.810414 0.000000 2.802976 3.796843 6.087167 3.239352 4.111092 3.065454 4.144444 1.477898 5.793897 5.064513 5.341780 3.874134 7.058854 5.812871 7.609273 7.071253 2.520724 0.000000 6.309007 5.389913 3.047894 5.775779 7.117546 5.417130 4.248699 7.837697 2.175302 3.454382 2.906541 4.550738 1.094283 3.973892 2.199846 3.468122 8.784988 7.753775 0.000000 6.280655 5.374844 5.773127 3.050133 7.823501 5.469797 4.240383 6.627776 3.455008 2.176396 4.556259 2.910793 3.973906 1.094281 3.467754 2.199108 7.534417 5.650082 5.068092 0.000000 7.935769 7.045065 5.346186 6.358648 9.039842 6.809878 5.726343 9.127214 3.411367 3.896094 4.772586 5.366740 2.178992 3.453189 1.095019 2.175818 10.184564 8.646458 2.534649 4.364531 0.000000 7.924467 7.038937 6.355898 5.347870 9.322030 6.830496 5.722885 8.642708 3.895921 3.411643 5.369110 4.772996 3.453061 2.179010 2.175669 1.095053 9.679036 7.803461 4.365033 2.533612 2.491964 0.000000 3.231555 3.442701 6.311265 4.124644 3.849196 4.531255 4.481130 2.172643 6.730080 6.202143 5.834536 4.731596 8.122966 7.221809 8.926467 8.536365 1.108687 2.772340 8.683234 7.147396 10.005750 9.388931 0.000000 2.795293 3.781801 6.229154 5.313686 2.634463 4.319123 4.974452 2.119646 7.184069 6.961823 6.064238 5.603142 8.505754 8.123435 9.482035 9.315437 1.102387 3.442878 8.882383 8.230363 10.511333 10.246666 1.811265 0.000000 3.718613 4.793733 7.433587 5.363580 4.040676 4.891986 5.774579 2.091477 7.894380 7.376930 7.023081 5.985802 9.239397 8.328678 10.017219 9.615839 1.105260 2.841867 9.776262 8.212890 11.072966 10.429558 1.802831 1.787042 0.000000 3.754633 4.804934 7.186427 4.061596 4.870044 4.074163 5.213174 2.080564 6.852294 6.038957 6.440781 4.856298 8.103954 6.666289 8.578510 7.945628 2.727973 1.105771 8.827609 6.370782 9.608811 8.600402 3.021821 3.747220 2.601553 0.000000 2.916739 4.106171 5.930342 3.392939 4.294876 2.577216 4.175532 2.113577 5.446239 4.756154 5.160756 3.821420 6.594252 5.406502 7.070859 6.555784 3.444452 1.101019 7.288031 5.297106 8.058592 7.254000 3.802332 4.229061 3.772865 1.796441 0.000000 3.128245 3.400607 5.833646 2.287988 4.568697 3.409082 3.630753 2.177671 5.311969 4.428546 4.955832 3.141966 6.623010 5.141366 7.113986 6.482540 2.870468 1.110640 7.396320 4.904074 8.183400 7.203543 2.678247 3.817574 3.346011 1.805176 1.803672 0.000000 C10H10N2O5S 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 0 260.18239999999986 AuxInfo=1/0/N:15,16,13,14,9,10,11,12,7,3,4,2;17,18,8,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1;4.1,5.1,6.3/rA:28S3O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s1;s2;s1;;s9;s3s7s9;s4s7s10;s9;s10;s13;s14s15;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7818180 0.2398982 0.2073797 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= 8778 NPrTT= 44958 LenC2= 7714 LenP2D= 24822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1268.69382376001 -1267.66104159693 1.032782163075 -1268.33367005182 -0.672628454884 -1264.03913848199 4.294531569824 -1268.93940773949 -4.900269257499 -1269.32829955390 -0.388891814407 -1269.35374302010 -0.025443466198 -1269.38201712106 -0.028274100962 -1269.40858326355 -0.026566142492 -1269.41268036945 -0.004097105898 -1269.41403855313 -0.001358183678 -1269.41436045408 -0.000321900952 -1269.41441275609 -0.000052302010 -1269.41442035068 -0.000007594588 -1269.41456230409 -0.000141953408 -1269.41456244697 -0.000000142886 -1269.41456153636 0.000000910617 -1269.41456262114 -0.000001084783 -1269.41456277591 -0.000000154766 -1269.41456284470 -0.000000068797 -1269.41456284780 -0.000000003096 -1269.41456284793 -0.000000000134 -1269.41456284817 -0.000000000236 -1269.41456284821 -0.000000000039 -1269.41456284814 0.000000000071 -1269.41456285 25 1.264470433648e+03 -5.938710455015e+03 1.927467210242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810807. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.11D-14 1.15D-09 XBig12= 2.33D+03 4.12D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.11D-14 1.15D-09 XBig12= 1.51D+03 8.40D+00. 84 vectors produced by pass 2 Test12= 1.11D-14 1.15D-09 XBig12= 6.16D+00 3.84D-01. 84 vectors produced by pass 3 Test12= 1.11D-14 1.15D-09 XBig12= 5.99D-03 1.07D-02. 72 vectors produced by pass 4 Test12= 1.11D-14 1.15D-09 XBig12= 9.12D-07 6.73D-05. 17 vectors produced by pass 5 Test12= 1.11D-14 1.15D-09 XBig12= 6.62D-11 1.29D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 1.15D-09 XBig12= 1.53D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.347 6.788 185.151 -5.092 -0.246 103.675 811.391 28.390 537.286 77.497 7.149 309.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1690S 2018-03-25T20:40:15.000+02:00 -88.29012 -18.83536 -18.79519 -18.79320 -18.79240 -18.79211 -14.12287 -14.07355 -10.04685 -10.04472 -9.96089 -9.95995 -9.95289 -9.95201 -9.95141 -9.95093 -9.94883 -9.94135 -7.88228 -5.90299 -5.90092 -5.89752 -1.04791 -0.99302 -0.98957 -0.97960 -0.90332 -0.86851 -0.85895 -0.80331 -0.72617 -0.71353 -0.67826 -0.65031 -0.64096 -0.60060 -0.57939 -0.56254 -0.53722 -0.49014 -0.48873 -0.47207 -0.46115 -0.45266 -0.44444 -0.43729 -0.42724 -0.42523 -0.41027 -0.40649 -0.39907 -0.39388 -0.38200 -0.37853 -0.37327 -0.36307 -0.36201 -0.36036 -0.34940 -0.32598 -0.28281 -0.27680 -0.27359 -0.27117 -0.26786 -0.26485 -0.25991 -0.24284 -0.23554 -0.22597 -0.17125 -0.14050 -0.09029 -0.07510 -0.04184 -0.03602 -0.00071 0.00941 0.05124 0.06454 0.07688 0.08395 0.09130 0.09525 0.10061 0.10481 0.11734 0.11855 0.13976 0.14861 0.15313 0.16077 0.16274 0.17368 0.17502 0.19260 0.19741 0.20819 0.21732 0.22578 0.23450 0.24585 0.25156 0.25348 0.26303 0.27407 0.27867 0.28608 0.29926 0.30755 0.31527 0.31657 0.32716 0.33548 0.33763 0.33959 0.34797 0.36922 0.38187 0.38920 0.39927 0.40662 0.41370 0.42601 0.43425 0.44126 0.47187 0.48320 0.50068 0.51333 0.52037 0.53317 0.54218 0.55097 0.57957 0.58309 0.59055 0.60035 0.60761 0.62661 0.63462 0.64253 0.65347 0.66407 0.68894 0.70053 0.72979 0.73601 0.75308 0.76665 0.78612 0.79567 0.81869 0.82608 0.84694 0.85463 0.86342 0.88382 0.89662 0.90185 0.92693 0.93210 0.94470 0.96162 0.97408 0.99189 1.01484 1.04687 1.06519 1.08368 1.09489 1.10272 1.13133 1.14607 1.17454 1.18113 1.23659 1.25306 1.29172 1.34954 1.38107 1.42497 1.47733 1.65571 1.67955 1.72077 5.06144 5.07435 5.11479 7.23612 22.21616 22.44902 22.48972 22.51154 22.54187 22.54298 22.56412 22.64135 22.65499 22.74829 31.40876 31.41216 41.37874 41.40237 41.48196 41.51168 41.53548 191.44529 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 S O O O O O N N C C C C C C C C C C H H H H H H H H H H 1.077095 -0.248528 -0.144251 -0.201181 -0.500276 -0.535163 -0.142562 -0.278384 0.181897 0.187040 0.144160 0.144584 -0.337962 -0.343413 -0.204910 -0.205053 -0.582891 -0.609329 0.273449 0.269829 0.244343 0.243456 0.244072 0.270298 0.251998 0.239959 0.273574 0.288148 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 S O O O O O N N C C C C C C C C C C 1.077095 -0.248528 -0.144251 -0.201181 -0.500276 -0.535163 -0.142562 -0.278384 0.181897 0.187040 0.144160 0.144584 -0.064513 -0.073584 0.039434 0.038403 0.183477 0.192352 0.00000 -1.37171762e+00 2.23552322e+00 -4.19158327e-02 3.22347488e+02 6.78774205e+00 1.85151190e+02 -5.09231892e+00 -2.45774738e-01 1.03674973e+02 -2.3661 -0.0009 0.0017 0.0023 4.1791 12.1119 27.5117 31.9517 44.1565 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 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 27.3226 31.9389 44.1341 65.1468 86.9131 110.5012 128.5043 142.6357 178.4570 183.6749 196.4766 202.7035 219.6049 237.7647 239.2853 300.4612 316.6825 322.8021 357.6987 376.2697 386.8620 410.9221 442.3634 450.7750 473.1249 491.8143 507.4780 565.0049 651.3927 689.2494 693.1193 697.5898 776.8981 792.4573 817.3730 855.1903 856.3419 908.0347 948.3486 961.1068 976.5650 1000.5078 1006.9864 1009.5122 1021.0941 1073.6203 1080.3241 1101.3355 1172.6747 1174.1036 1176.3801 1206.5788 1218.3957 1237.4788 1285.3271 1410.9590 1415.1540 1421.9804 1439.1715 1453.0954 1455.0214 1460.6544 1464.9825 1486.3313 1607.5643 1614.0103 1643.6626 1696.2929 2946.0237 2961.1226 3049.9685 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