Gaussian 09 GINC-KIMIK2029 CBGUSER 000191101 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.22429999999986 0 1 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,7,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32SO1O1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s4;s5;s6;s5;s6;s1;s8;s9;s10;s11;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3079.inp" -scrdir="/scratch/" chk=000191101.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 000191101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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 1 1 1 1 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 2 3 7 12 5 6 7 8 10 9 11 19 13 20 14 21 15 22 16 23 24 25 26 17 27 18 28 17 29 18 30 31 32 1.4514 1.4586 1.7241 1.7588 1.4905 1.4825 1.3388 1.4029 1.4032 1.4024 1.4062 1.0934 1.3975 1.0896 1.3983 1.0981 1.3972 1.0905 1.3957 1.0897 1.0958 1.0957 1.1015 1.3987 1.0891 1.3974 1.0895 1.3989 1.0893 1.3999 1.0885 1.089 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 5 5 6 4 4 8 4 4 9 1 1 4 5 5 13 6 6 14 5 5 15 6 6 16 1 1 1 24 24 25 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 12 7 12 12 6 7 7 8 10 10 9 11 11 4 19 19 13 20 20 14 21 21 15 22 22 16 23 23 24 25 26 25 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 118.5848 109.8963 107.6737 108.7007 107.4237 103.4783 114.3292 120.124 125.5461 120.2026 119.786 120.0114 121.2226 118.9499 119.8158 125.4137 115.8662 118.72 119.851 119.9954 120.152 119.8493 120.4899 119.6401 119.8353 119.9421 120.2225 120.0183 119.9301 120.0495 113.577 113.5922 111.4181 107.5268 104.9991 105.0198 120.1382 119.8616 120.0002 120.264 119.5296 120.2006 120.1547 119.8343 120.0106 120.0694 119.9271 120.0031 120.0065 120.0061 119.9872 119.9807 120.0644 119.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 3 3 12 12 2 2 2 3 3 3 7 7 7 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 19 4 19 4 19 24 25 26 24 25 26 24 25 26 8 10 8 10 9 11 9 11 1 19 1 19 13 20 13 20 15 22 15 22 14 21 14 21 16 23 16 23 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32 -67.2017 112.9065 64.0753 -115.8165 178.0422 -1.8497 -176.5669 -53.2587 65.1057 54.6549 177.9631 -63.6725 -60.229 63.0792 -178.5564 121.6497 -58.2682 -58.0628 122.0192 123.1332 -55.6209 -57.1724 124.0736 179.3417 -0.7693 -0.3364 179.5526 179.9807 -0.4851 -0.1016 179.4326 -179.5433 0.5351 0.5386 -179.383 -178.5402 3.1226 0.2032 -178.134 179.0252 -1.5029 0.2533 179.7251 -0.331 179.6763 -179.8644 0.1428 -0.3933 -179.5181 177.9582 -1.1666 -0.5447 179.6941 179.3767 -0.3846 -0.5211 179.2531 -179.9923 -0.2182 0.3263 -179.8112 -179.681 0.1815 0.1266 -179.4801 179.2455 -0.3612 0.1135 -179.7491 179.8743 0.0118 0.3321 179.9393 -179.4419 0.1653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 8942 LenP2D= 28904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.59D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00584 0.00948 0.01229 0.01716 0.01820 0.01918 0.02041 0.02066 0.02078 0.02087 0.02091 0.02104 0.02105 0.02109 0.02110 0.02112 0.02117 0.02120 0.02124 0.02131 0.02148 0.02249 0.02541 0.03179 0.06502 0.06888 0.09289 0.09570 0.11317 0.13834 0.14859 0.15969 0.15992 0.15998 0.15999 0.15999 0.16000 0.16001 0.16002 0.16009 0.16020 0.16034 0.16294 0.16819 0.21989 0.21996 0.22009 0.22020 0.22790 0.22954 0.23630 0.23917 0.24643 0.25021 0.25172 0.26160 0.31180 0.32930 0.33531 0.33856 0.34129 0.34165 0.34385 0.34739 0.34816 0.34853 0.34873 0.34881 0.34903 0.34923 0.34933 0.34978 0.36477 0.41278 0.41635 0.41657 0.41913 0.45100 0.45288 0.45346 0.45716 0.45838 0.45860 0.46128 0.50240 0.51231 0.64118 0.66992 0.93588 RFO step: Lambda=-3.64966895D-07. 1 2 3 0.00176324 0.00000147 0.00000000 0.00000111 0.00000077 0.00000077 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.09162 3.10941 3.55033 3.62707 2.83562 2.81453 2.58442 2.68744 2.68783 2.68924 2.69027 2.06881 2.66676 2.07106 2.66487 2.07213 2.66605 2.06928 2.66282 2.07005 2.07658 2.07638 2.07615 2.67244 2.07022 2.67146 2.06949 2.67373 2.07005 2.67391 2.07004 2.07026 2.07071 2.08952 1.94287 1.87006 1.92325 1.84850 1.75548 2.06635 2.03145 2.18502 2.11067 2.09999 2.07239 2.12125 2.08620 2.07567 2.20001 1.92481 2.15826 2.10591 2.08369 2.09288 2.09751 2.10043 2.08518 2.10322 2.08430 2.09556 2.10547 2.08681 2.09067 1.87754 1.87635 1.81231 1.98277 1.95040 1.95300 2.09713 2.09067 2.09531 2.10335 2.08305 2.09678 2.09973 2.08858 2.09487 2.09545 2.09083 2.09690 2.08784 2.09765 2.09765 2.08876 2.09719 2.09723 -0.85633 2.26977 1.50480 -1.65229 -2.83303 0.29306 -3.11206 -0.97042 1.10156 0.92205 3.06368 -1.14752 -1.08045 1.06119 3.13318 2.45673 -0.70234 -0.71201 2.41211 2.45301 -0.67598 -0.65882 2.49537 3.01347 -0.11065 -0.15734 3.00172 3.11236 -0.06951 -0.01203 3.08929 -3.10606 0.01983 0.01844 -3.13886 -3.14020 -0.01148 -0.01113 3.11759 -3.13303 -0.01482 0.02083 3.13904 -0.00143 3.12684 -3.10253 0.02574 -0.00269 -3.14126 -3.13153 0.01309 -0.01145 3.12872 -3.13724 0.00293 -0.01663 3.12203 -3.13480 0.00387 0.00867 3.14054 -3.11956 0.01231 0.00711 -3.13573 -3.13753 0.00281 -0.00226 -3.13414 3.14076 0.00888 0.00253 -3.13782 -3.13612 0.00672 -0.00002 -0.00017 0.00012 0.00003 0.00006 0.00008 -0.00005 0.00006 0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00007 0.00005 -0.00012 0.00008 0.00001 -0.00010 0.00002 0.00001 -0.00003 0.00009 -0.00016 0.00007 0.00005 0.00001 -0.00007 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00011 0.00001 0.00049 0.00037 0.00005 0.00033 -0.00019 0.00002 0.00003 -0.00007 -0.00001 -0.00005 -0.00009 -0.00001 0.00002 0.00000 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00008 -0.00001 -0.00007 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00024 -0.00010 -0.00010 0.00001 -0.00005 -0.00004 -0.00015 0.00018 -0.00004 0.00015 -0.00005 -0.00010 0.00006 -0.00012 0.00007 0.00000 -0.00044 0.00043 0.00006 0.00012 -0.00019 -0.00005 -0.00002 0.00007 0.00004 0.00001 -0.00005 -0.00004 0.00008 -0.00004 -0.00002 -0.00013 0.00003 0.00005 0.00011 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00194 -0.00196 -0.00169 -0.00171 -0.00176 -0.00179 0.00011 0.00008 -0.00002 -0.00009 -0.00012 -0.00022 -0.00006 -0.00009 -0.00019 0.00161 0.00096 0.00136 0.00071 -0.00136 -0.00177 -0.00109 -0.00149 0.00072 0.00076 0.00044 0.00049 -0.00059 -0.00097 0.00005 -0.00033 0.00044 0.00042 -0.00019 -0.00022 -0.00008 -0.00003 0.00032 0.00038 0.00022 0.00014 -0.00017 -0.00025 0.00005 0.00006 0.00042 0.00043 -0.00020 -0.00030 -0.00026 -0.00036 0.00023 0.00015 0.00026 0.00017 -0.00010 -0.00016 -0.00002 -0.00008 -0.00001 0.00002 -0.00002 0.00001 -0.00007 -0.00007 0.00003 0.00003 -0.00013 -0.00017 -0.00005 -0.00008 0.00023 0.00022 0.00028 0.00028 -0.00004 -0.00015 0.00014 -0.00002 -0.00002 -0.00001 0.00000 0.00008 0.00003 -0.00011 0.00002 0.00000 -0.00002 0.00000 0.00007 0.00000 0.00006 0.00000 0.00004 0.00002 0.00001 0.00003 0.00004 0.00008 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00015 0.00014 -0.00002 -0.00010 -0.00012 -0.00012 0.00019 0.00036 -0.00055 0.00026 0.00000 -0.00025 0.00000 0.00007 -0.00006 0.00018 -0.00059 0.00042 0.00015 0.00007 -0.00024 0.00006 0.00011 -0.00016 0.00014 0.00000 -0.00015 0.00005 0.00001 -0.00006 -0.00002 0.00009 -0.00016 0.00011 0.00005 -0.00009 0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00003 0.00005 -0.00008 0.00004 0.00001 0.00000 -0.00001 -0.00013 0.00002 0.00010 -0.00006 0.00005 0.00001 0.00145 0.00207 0.00171 0.00233 0.00148 0.00210 -0.00105 -0.00088 -0.00102 -0.00114 -0.00098 -0.00112 -0.00095 -0.00078 -0.00092 -0.00014 0.00038 -0.00042 0.00010 -0.00056 -0.00076 -0.00027 -0.00047 0.00009 -0.00060 -0.00019 -0.00088 -0.00005 -0.00050 -0.00056 -0.00101 0.00000 -0.00050 0.00051 0.00001 -0.00055 -0.00045 -0.00036 -0.00026 0.00030 0.00013 0.00011 -0.00006 0.00021 0.00003 0.00065 0.00047 0.00025 0.00046 0.00015 0.00036 -0.00012 -0.00008 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-0.00123 -0.00109 -0.00133 -0.00101 -0.00087 -0.00111 0.00147 0.00134 0.00094 0.00081 -0.00192 -0.00252 -0.00136 -0.00196 0.00081 0.00016 0.00025 -0.00040 -0.00064 -0.00146 -0.00051 -0.00133 0.00044 -0.00008 0.00032 -0.00021 -0.00063 -0.00048 -0.00003 0.00012 0.00053 0.00027 -0.00006 -0.00032 0.00026 0.00009 0.00107 0.00091 0.00004 0.00015 -0.00011 0.00000 0.00012 0.00007 0.00064 0.00060 0.00014 -0.00014 0.00040 0.00011 0.00019 -0.00005 0.00035 0.00011 0.00004 -0.00003 -0.00007 -0.00014 -0.00038 -0.00014 -0.00033 -0.00009 -0.00013 -0.00006 0.00016 0.00022 3.09169 3.10927 3.55096 3.62741 2.83565 2.81486 2.58423 2.68754 2.68789 2.68906 2.69028 2.06876 2.66665 2.07105 2.66495 2.07213 2.66607 2.06923 2.66284 2.07003 2.07657 2.07643 2.07616 2.67250 2.07022 2.67140 2.06949 2.67362 2.07005 2.67390 2.07003 2.07025 2.07070 2.08991 1.94291 1.86995 1.92316 1.84832 1.75531 2.06640 2.03199 2.18443 2.11108 2.09994 2.07203 2.12131 2.08615 2.07567 2.20019 1.92378 2.15911 2.10612 2.08389 2.09245 2.09751 2.10051 2.08509 2.10341 2.08430 2.09536 2.10547 2.08690 2.09057 1.87750 1.87630 1.81219 1.98293 1.95057 1.95286 2.09718 2.09069 2.09524 2.10337 2.08302 2.09679 2.09979 2.08852 2.09487 2.09544 2.09086 2.09688 2.08770 2.09770 2.09775 2.08872 2.09723 2.09723 -0.85681 2.26987 1.50482 -1.65168 -2.83331 0.29337 -3.11300 -0.97122 1.10052 0.92082 3.06259 -1.14885 -1.08145 1.06032 3.13206 2.45820 -0.70100 -0.71107 2.41292 2.45109 -0.67850 -0.66019 2.49340 3.01428 -0.11049 -0.15709 3.00132 3.11172 -0.07097 -0.01254 3.08795 -3.10562 0.01974 0.01876 -3.13906 -3.14083 -0.01196 -0.01117 3.11770 -3.13251 -0.01455 0.02077 3.13873 -0.00117 3.12694 -3.10146 0.02664 -0.00265 -3.14111 -3.13163 0.01309 -0.01134 3.12879 -3.13659 0.00353 -0.01649 3.12189 -3.13440 0.00398 0.00886 3.14049 -3.11921 0.01243 0.00715 -3.13576 -3.13761 0.00267 -0.00264 -3.13427 3.14042 0.00879 0.00240 -3.13788 -3.13597 0.00694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000033 0.006098 0.001763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.268365e-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 1 1 1 1 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 2 3 7 12 5 6 7 8 10 9 11 19 13 20 14 21 15 22 16 23 24 25 26 17 27 18 28 17 29 18 30 31 32 1.636 1.6454 1.8788 1.9194 1.5005 1.4894 1.3676 1.4221 1.4223 1.4231 1.4236 1.0948 1.4112 1.096 1.4102 1.0965 1.4108 1.095 1.4091 1.0954 1.0989 1.0988 1.0987 1.4142 1.0955 1.4137 1.0951 1.4149 1.0954 1.415 1.0954 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 7 5 5 6 4 4 8 4 4 9 1 1 4 5 5 13 6 6 14 5 5 15 6 6 16 1 1 1 24 24 25 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 12 7 12 12 6 7 7 8 10 10 9 11 11 4 19 19 13 20 20 14 21 21 15 22 22 16 23 23 24 25 26 25 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 119.7207 111.3185 107.1468 110.1939 105.911 100.5814 118.3934 116.3937 125.1926 120.9327 120.3208 118.7391 121.5388 119.5304 118.9269 126.051 110.2836 123.6591 120.6598 119.3869 119.9131 120.1784 120.3456 119.4719 120.5058 119.4214 120.0667 120.6344 119.5656 119.7865 107.5754 107.5068 103.838 113.6046 111.7499 111.8987 120.1567 119.7863 120.0526 120.5131 119.3502 120.1365 120.3058 119.6668 120.0273 120.0602 119.796 120.1436 119.6247 120.1866 120.1863 119.677 120.1603 120.1627 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 3 3 12 12 2 2 2 3 3 3 7 7 7 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 19 4 19 4 19 24 25 26 24 25 26 24 25 26 8 10 8 10 9 11 9 11 1 19 1 19 13 20 13 20 15 22 15 22 14 21 14 21 16 23 16 23 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 -49.0639 130.048 86.2185 -94.6695 -162.3208 16.7912 -178.308 -55.6012 63.1148 52.8294 175.5362 -65.7478 -61.9051 60.8017 179.5178 140.76 -40.2409 -40.7953 138.2038 140.5474 -38.7308 -37.7478 142.974 172.6593 -6.3399 -9.0149 171.9858 178.3252 -3.9824 -0.6894 177.003 -177.9642 1.1359 1.0566 -179.8433 -179.9203 -0.6579 -0.6379 178.6245 -179.5096 -0.8491 1.1933 179.8538 -0.0817 179.1549 -177.7619 1.4747 -0.1544 -179.981 -179.4232 0.7502 -0.6562 179.2624 -179.7505 0.1681 -0.953 178.8792 -179.6106 0.2216 0.4968 179.9399 -178.7378 0.7054 0.4073 -179.6641 -179.7674 0.1612 -0.1297 -179.5728 179.952 0.5089 0.145 -179.7836 -179.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22429999999986 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,7,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32SO1O1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s4;s5;s6;s5;s6;s1;s8;s9;s10;s11;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451360 0.000000 1.458611 2.501951 0.000000 2.727715 3.295822 3.253941 0.000000 4.096691 4.666797 4.639125 1.490538 0.000000 3.206003 3.429047 3.356075 1.482525 2.498066 0.000000 1.724143 2.604287 2.590920 1.338841 2.453012 2.509624 0.000000 4.743794 5.123197 5.591091 2.508695 1.402864 3.590692 3.090645 0.000000 3.345968 3.726930 2.880943 2.513981 3.610534 1.402409 3.183647 4.850436 0.000000 5.088575 5.799028 5.300708 2.503685 1.403150 3.067265 3.534984 2.430219 3.856291 0.000000 4.277852 4.088426 4.599950 2.488644 3.030583 1.406168 3.585411 3.794268 2.430040 3.578136 0.000000 1.758790 2.598024 2.599467 4.039023 5.138585 4.852357 2.734882 5.512240 5.026138 6.162471 5.917304 0.000000 6.104214 6.518880 6.891042 3.789995 2.423349 4.760190 4.417044 1.397481 5.981736 2.800273 4.815063 6.771880 0.000000 4.482077 4.577109 3.899257 3.790907 4.762716 2.423612 4.523042 5.962454 1.398264 4.861426 2.797533 6.195316 7.020801 0.000000 6.373091 7.060428 6.656182 3.786322 2.423144 4.382127 4.735398 2.799958 5.212049 1.397179 4.651736 7.305729 2.422891 6.119168 0.000000 5.207975 4.868601 5.290342 3.773843 4.342859 2.426687 4.810892 5.143615 2.801700 4.649236 1.395663 6.930630 6.063038 2.422346 5.656504 0.000000 6.805638 7.368916 7.349288 4.288558 2.798030 5.082517 5.093559 2.423235 6.133658 2.423393 5.179827 7.572215 1.398685 7.090154 1.398937 6.290106 0.000000 5.295710 5.084549 5.003063 4.282734 5.061179 2.800590 5.192862 6.086451 2.424366 5.198620 2.421888 7.053673 7.058296 1.397442 6.315752 1.399913 7.161038 0.000000 2.411005 3.337512 3.344126 2.096369 2.633144 3.481278 1.093360 2.914844 4.205819 3.715564 4.471038 2.710596 4.108694 5.570835 4.705166 5.770700 4.867508 6.232623 0.000000 4.437612 4.614008 5.515421 2.719334 2.164136 3.828160 2.963613 1.089567 5.130906 3.417450 3.972913 5.068686 2.160961 6.246313 3.889516 5.337974 3.411273 6.334765 2.727152 0.000000 3.021462 3.762182 2.183285 2.747587 3.896060 2.176071 3.053025 5.178180 1.098094 4.090425 3.429344 4.526280 6.318166 2.163247 5.464674 3.899407 6.438906 3.416058 3.985306 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74088 1.22761 0.97430 1.00709 1.14977 0.42688 1.80008 1.79982 1.80077 0.20823 0.20828 0.20723 0.75125 0.75103 0.76083 0.40369 0.44839 0.21956 1.13254 0.85908 0.95461 1.02763 1.16582 1.21659 1.02626 0.41637 0.46147 0.31722 1.13252 0.85911 0.95074 1.03200 1.19437 1.22045 0.99917 0.44797 0.46807 0.29989 1.17439 0.81373 0.76168 0.39318 0.91903 0.93978 0.72997 -0.17883 -0.11375 0.19599 1.17433 0.81379 0.75334 0.45358 0.89149 0.82716 0.89787 -0.11617 0.12024 -0.11284 1.17429 0.81378 0.74928 0.46327 0.85552 0.87972 0.89562 0.02102 -0.03259 -0.09957 1.17419 0.81383 0.74189 0.66304 0.86999 0.96304 0.87463 0.11213 0.13192 0.29333 1.17436 0.81398 0.75225 0.54311 0.92317 0.80729 0.89772 0.07955 0.24453 0.18225 1.17438 0.81392 0.75523 0.55877 0.81540 0.91843 0.88763 0.12622 0.14138 0.20034 1.17436 0.81395 0.75343 0.54905 0.92784 0.79882 0.89895 0.07237 0.19637 0.20780 1.17436 0.81394 0.75345 0.54719 0.85292 0.88451 0.88774 0.19028 0.08219 0.20005 1.17409 0.81423 0.72920 0.76879 0.97525 0.84934 0.97110 0.24111 0.09676 0.21862 1.17439 0.81412 0.75582 0.51193 0.92120 0.80031 0.89982 0.03035 0.18363 0.13220 1.17438 0.81411 0.75572 0.51589 0.84375 0.89072 0.88882 0.20249 0.01496 0.13645 1.17439 0.81411 0.75673 0.51006 0.92043 0.80295 0.89751 0.01274 0.21756 0.11092 1.17438 0.81411 0.75558 0.50934 0.83663 0.89961 0.88787 0.10313 0.12351 0.12047 1.17439 0.81413 0.75635 0.52511 0.94041 0.79764 0.88031 0.14923 0.17872 0.02347 1.17440 0.81412 0.75678 0.52690 0.83726 0.90705 0.87218 0.16936 0.14442 0.03862 0.50721 0.21583 0.51778 0.22370 0.50619 0.19042 0.51649 0.22839 0.51854 0.23865 0.50150 0.23050 0.50153 0.23012 0.49706 0.20682 0.51867 0.24675 0.51852 0.24524 0.51827 0.24614 0.51921 0.24970 0.51854 0.24514 0.51917 0.24812 -4.7132 1.3068 0.0408 4.8912 -116.6577 -91.1273 -113.5999 -3.3129 -4.4315 2.4752 -9.5294 16.0010 -6.4716 -3.3129 -4.4315 2.4752 -139.7267 0.3741 1.6679 29.6808 -52.6492 -6.9070 -42.2381 -38.5481 9.0467 -6.2284 -3537.5901 -2178.3144 -613.5855 -210.2824 69.2117 -129.3465 -79.7217 118.4270 -39.6894 -974.4812 -729.7694 -537.2775 43.5833 50.8675 -115.7044 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 0 244.22429999999986 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,7,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32SO1O1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s4;s5;s6;s5;s6;s1;s8;s9;s10;s11;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636017 0.000000 1.645429 2.837812 0.000000 2.902471 3.476330 3.735655 0.000000 4.245637 4.850711 5.079939 1.500543 0.000000 3.352110 3.461527 3.919689 1.489386 2.568147 0.000000 1.878756 2.905367 2.893342 1.367617 2.438552 2.537025 0.000000 4.760023 5.341160 5.833702 2.543216 1.422132 3.784564 2.964630 0.000000 3.254888 3.401451 3.263794 2.541809 3.791132 1.423087 3.115883 5.040592 0.000000 5.372875 5.987777 5.930081 2.535672 1.422340 3.055257 3.638723 2.447586 4.145857 0.000000 4.581049 4.320901 5.279021 2.516972 3.026968 1.423627 3.724248 4.119914 2.451890 3.220440 0.000000 1.919360 2.865664 2.850082 4.239725 5.247318 5.071057 2.921991 5.287778 5.151374 6.521647 6.231775 0.000000 6.147752 6.745918 7.155173 3.839259 2.461851 4.963755 4.327990 1.411189 6.245428 2.825880 5.091086 6.558904 0.000000 4.417232 4.205413 4.281584 3.829685 4.951684 2.455898 4.494251 6.231885 1.410187 5.093759 2.820741 6.336367 7.369111 0.000000 6.631010 7.267736 7.230712 3.832655 2.459817 4.433379 4.811760 2.822562 5.548386 1.410812 4.398081 7.585170 2.445402 6.436506 0.000000 5.463675 4.971757 5.957942 3.815965 4.400073 2.461029 4.934755 5.518027 2.830293 4.383666 1.409101 7.236503 6.425947 2.445683 5.486641 0.000000 6.965273 7.598722 7.770633 4.347043 2.846835 5.231431 5.094875 2.448783 6.462570 2.450883 5.212984 7.606630 1.414193 7.462356 1.414878 6.419304 0.000000 5.399970 4.925928 5.546284 4.332569 5.205044 2.843367 5.250572 6.438283 2.451835 5.200858 2.446460 7.286334 7.454242 1.413676 6.418718 1.414970 7.452190 0.000000 2.480783 3.678472 3.418378 2.174525 2.679474 3.540184 1.094766 2.764646 4.157075 3.906792 4.651211 2.778572 4.002124 5.553336 4.857355 5.931617 4.901329 6.312864 0.000000 4.331880 4.832955 5.604926 2.752456 2.180186 4.060202 2.753521 1.095960 5.252965 3.440295 4.492016 4.575386 2.176034 6.483649 3.917963 5.885683 3.440669 6.756420 2.424159 0.000000 2.745718 3.300765 2.319976 2.775029 4.102262 2.191863 2.905129 5.281429 1.096524 4.555120 3.451274 4.581903 6.524334 2.170839 5.950148 3.926694 6.810792 3.440210 3.843562 5.416155 0.000000 5.449567 6.034159 5.765141 2.739240 2.179972 2.775483 3.924511 3.440087 3.609757 1.095018 2.941641 6.828408 3.920894 4.388533 2.176565 3.869593 3.442740 4.506407 4.388156 4.345280 4.072483 0.000000 5.082499 4.827475 5.988099 2.720006 2.740575 2.183030 3.962927 3.576379 3.445030 2.941497 1.095424 6.526119 4.383601 3.916145 3.887009 2.172352 4.521122 3.437820 4.728246 3.997764 4.359425 2.977923 0.000000 2.482990 3.779863 2.983370 4.436159 5.283767 5.424733 3.070189 5.293920 5.494117 6.474147 6.675276 1.098880 6.462996 6.762078 7.455816 7.747872 7.455925 7.789968 2.630380 4.675494 4.804056 6.800621 6.956037 0.000000 2.481949 3.025898 3.768759 4.283479 5.119137 5.217437 3.058444 4.911766 5.555975 6.488783 6.211352 1.098775 6.135039 6.744882 7.454490 7.288685 7.308625 7.527069 2.814333 4.039718 5.171505 6.937057 6.336780 1.838968 0.000000 2.428926 3.028696 3.031342 5.118931 6.241056 5.752343 3.856832 6.345167 5.631317 7.492989 6.902149 1.098650 7.636538 6.675885 8.610539 7.770967 8.678851 7.675584 3.843531 5.618876 5.006924 7.719278 7.286090 1.819149 1.820661 0.000000 6.749061 7.313013 7.857865 4.715851 3.451400 5.900479 5.016329 2.174302 7.191726 3.921260 6.011928 6.894305 1.095515 8.337978 3.439661 7.349475 2.179869 8.414185 4.543271 2.502063 7.437694 5.016276 5.243725 6.788253 6.340839 7.967267 0.000000 4.817355 4.647004 4.345803 4.707681 5.893473 3.444014 5.187590 7.181475 2.168370 6.019820 3.915851 6.702125 8.340487 1.095127 7.364686 3.440092 8.425497 2.179982 6.217551 7.401318 2.486477 5.255832 5.011261 7.100764 7.241675 6.902147 9.312302 0.000000 7.516339 8.155219 7.975231 4.706533 3.449072 5.098260 5.743980 3.917977 6.093096 2.172599 4.953924 8.559630 3.439377 6.832725 1.095423 5.851913 2.180138 6.735310 5.835384 5.013356 6.524203 2.501616 4.505313 8.398660 8.487533 9.567561 4.347077 7.714518 0.000000 6.446738 5.835007 7.027669 4.688269 5.057761 3.450909 5.855656 6.055776 3.925682 4.931049 2.172447 8.160645 6.815978 3.440203 5.844647 1.095416 6.730163 2.181463 6.810164 6.451586 5.022102 4.478042 2.497604 8.707602 8.121452 8.701119 7.692114 4.348486 6.121174 0.000000 8.035700 8.673271 8.832607 5.442553 3.942370 6.298925 6.162945 3.441916 7.524718 3.443388 6.198139 8.594248 2.181324 8.484813 2.181938 7.343059 1.095537 8.413503 5.901816 4.345914 7.879133 4.347451 5.452133 8.400766 8.259304 9.677283 2.513705 9.447377 2.513907 7.561993 0.000000 6.352792 5.769107 6.402107 5.428322 6.270513 3.939129 6.326088 7.498836 3.443712 6.181886 3.439776 8.241508 8.474742 2.180770 7.338508 2.181960 8.410674 1.095770 7.395161 7.823373 4.341913 5.431984 4.343023 8.775856 8.501908 8.552167 9.434047 2.514037 7.562422 2.515639 9.334554 0.000000 0.4605191 0.3000962 0.2018835 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9870 NPrTT= 49874 LenC2= 8840 LenP2D= 28515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1126.64298992188 -1126.60025333329 0.042736588591 -1127.03485218488 -0.434598851590 -1127.10744950932 -0.072597324437 -1127.19351992268 -0.086070413366 -1127.19876607886 -0.005246156175 -1127.19982452447 -0.001058445616 -1127.19997415125 -0.000149626776 -1127.19998699395 -0.000012842702 -1127.19998877350 -0.000001779553 -1127.19996986540 0.000018908101 -1127.19997016784 -0.000000302439 -1127.19997009732 0.000000070525 -1127.19997025434 -0.000000157021 -1127.19997025848 -0.000000004143 -1127.19997025912 -0.000000000638 -1127.19997025926 -0.000000000141 -1127.19997025924 0.000000000017 -1127.19997026 18 1.124504835123e+03 -5.448602806280e+03 1.794387548469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85433509e+00 5.14149045e-01 1.60654176e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 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 -0.088915665 0.065389456 0.000627551 0.090454953 -0.054663920 0.158326301 0.070903778 -0.043070954 -0.160890544 -0.006490680 -0.023270503 -0.000341003 0.010766287 0.007875763 0.002917139 -0.000718428 0.007314474 -0.000821889 -0.058782024 0.009433134 0.002219392 0.000735946 0.006105557 0.005240951 0.005329806 0.007481348 -0.013650545 0.003387958 -0.005847254 -0.006541584 -0.006446119 -0.001114066 0.004846685 -0.003866112 0.073288639 0.000701392 -0.006050217 0.003379163 0.008155320 0.005306419 -0.001174550 -0.007243128 -0.003272406 -0.005023186 -0.008166649 -0.001056875 -0.005849819 0.007355436 -0.011213292 -0.001608160 0.001261481 0.006261246 -0.009062821 -0.000713087 0.001020812 0.003570699 -0.000710264 0.002662036 0.001747029 0.002945635 -0.001674478 -0.003260673 0.002902663 0.002249201 -0.001026544 -0.002142491 -0.002839076 0.000578809 0.002781891 -0.004356075 -0.005529326 -0.005192748 -0.003837873 -0.005663510 0.005733157 0.004721732 -0.010377670 -0.000399293 -0.002477883 0.001184921 0.003601228 0.002378463 -0.000611911 -0.003091864 -0.001901821 -0.001920968 -0.003252714 -0.000403562 -0.003248089 0.003503756 -0.004443006 -0.000961310 0.000344852 0.002566955 -0.004063758 -0.000307026 0.160890544 0.031052523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.28241124692 -1127.28260707133 -0.000195824414 -1127.28260696261 0.000000108724 -1127.28260738401 -0.000000421403 -1127.28261596589 -0.000008581874 -1127.28261447680 0.000001489080 -1127.28261633919 -0.000001862386 -1127.28261636211 -0.000000022917 -1127.28261648358 -0.000000121475 -1127.28261649154 -0.000000007957 -1127.28261649187 -0.000000000332 -1127.28261649194 -0.000000000071 -1127.28261649191 0.000000000030 -1127.28261649 13 1.122526737314e+03 -5.357354375610e+03 1.750231431534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -88.285400 -18.748124 -18.746253 -9.957189 -9.946422 -9.945401 -9.939507 -9.928114 -9.926044 -9.925209 -9.924632 -9.923786 -9.923463 -9.913737 -9.913172 -9.911694 -9.908190 -9.907239 -7.877189 -5.896628 -5.895452 -5.894460 -0.952589 -0.857616 -0.807850 -0.784502 -0.754633 -0.718209 -0.694126 -0.688534 -0.679791 -0.671980 -0.617989 -0.573508 -0.560531 -0.552235 -0.546435 -0.508326 -0.486855 -0.469520 -0.447212 -0.438193 -0.425207 -0.423594 -0.416783 -0.408819 -0.401197 -0.397307 -0.391105 -0.386406 -0.377186 -0.374096 -0.370926 -0.344676 -0.333430 -0.328129 -0.320412 -0.310278 -0.304906 -0.287235 -0.245496 -0.244751 -0.236666 -0.230328 -0.228607 -0.222378 -0.218440 -0.210257 -0.099210 -0.065354 -0.056207 -0.053352 -0.040217 -0.021776 -0.010976 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1.259602 1.293343 1.319705 1.344451 1.426246 1.485476 1.502280 1.523771 5.082742 5.091402 5.188075 7.366948 22.261735 22.408638 22.490164 22.514748 22.538348 22.554342 22.575372 22.595060 22.637991 22.655441 22.670001 22.683331 22.712400 22.757284 22.776735 41.417270 41.450484 191.609228 121.098210 29.119662 29.119869 15.954332 15.952430 15.954150 15.954094 15.953810 15.954474 15.955915 15.955899 15.954583 15.955496 15.954164 15.955946 15.955738 15.955384 15.953853 18.406266 17.469845 17.473630 17.475682 2.576573 2.846662 1.497376 1.500904 1.627423 1.903287 1.597311 1.617015 1.616402 1.615806 1.912963 1.630436 1.555602 1.629683 1.543677 1.542635 1.052174 1.315572 1.351186 1.414376 1.438493 1.385678 1.389403 1.447073 1.241404 1.579081 1.184296 1.372440 1.215277 2.011638 1.683766 1.040210 1.014212 1.413012 1.359550 1.443576 1.362659 1.237474 1.132885 1.278417 1.821504 1.682133 1.544505 2.234623 2.030514 1.889048 1.506187 2.603606 1.628264 1.785032 1.533468 2.339158 1.765848 2.717152 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74102 1.22740 0.97745 1.00581 1.13120 0.62467 1.79705 1.79757 1.79682 0.20929 0.20978 0.20814 0.69879 0.69976 0.70692 0.45196 0.51385 0.30594 1.13288 0.85892 0.97801 1.02443 1.11188 1.17114 0.97106 0.44330 0.48032 0.37495 1.13287 0.85895 0.97427 1.02569 1.18139 1.23752 0.83899 0.48929 0.52377 0.30516 1.17444 0.81378 0.76387 0.39482 0.90535 0.92978 0.73678 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1.1839 5.6635 -116.7533 -89.5085 -119.6194 -6.5133 -2.5010 7.4530 -8.1262 19.1186 -10.9924 -6.5133 -2.5010 7.4530 -160.1103 -19.3533 25.3182 8.7295 -63.5111 6.1246 -40.0260 -38.1821 29.0331 4.3367 -3781.1616 -2423.1937 -564.5083 -274.4959 128.3214 -156.6746 -33.6871 224.0483 -17.4610 -1051.1658 -800.1235 -583.2992 92.7939 107.6918 -124.3486 0 -1127.2826165 7.167E-9 5.455E-5 -6.041663,14.2142086,-8.1725456,-4.8424492,-1.8594116,5.5411528 C01 [X(C15H14O2S1)] -2.1742251 0.1439714 0.4657703 @ 0.000215575 0.000024960 -0.000159579 -0.000019319 0.000011404 -0.000003162 -0.000073725 0.000026341 0.000148564 -0.000074014 0.000096283 0.000031160 0.000105192 0.000027423 -0.000000178 0.000097754 0.000028382 -0.000112329 -0.000136752 -0.000215863 0.000025887 -0.000081177 -0.000012478 -0.000062551 -0.000070824 0.000026023 0.000077407 -0.000011992 -0.000018145 0.000035846 -0.000009409 -0.000008809 0.000008631 -0.000044598 0.000043819 -0.000029528 0.000059080 0.000053165 0.000028038 0.000019411 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AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,7,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32SO1O1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s4;s5;s6;s5;s6;s1;s8;s9;s10;s11;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000191101 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22429999999986 0 1 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,7,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32SO1O1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s4;s5;s6;s5;s6;s1;s8;s9;s10;s11;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3765.inp" -scrdir="/scratch/" chk=000191101-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 000191101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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| 0.000206 0.000068 0.050979 0.018633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.044560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.3136109034 216 500 216 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22429999999986 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,7,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32SO1O1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s4;s5;s6;s5;s6;s1;s8;s9;s10;s11;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636016 0.000000 1.645429 2.837812 0.000000 2.902470 3.476329 3.735655 0.000000 4.245637 4.850710 5.079940 1.500544 0.000000 3.352109 3.461526 3.919689 1.489386 2.568148 0.000000 1.878756 2.905367 2.893342 1.367617 2.438552 2.537025 0.000000 4.760022 5.341159 5.833702 2.543215 1.422132 3.784564 2.964630 0.000000 3.254888 3.401451 3.263794 2.541809 3.791132 1.423086 3.115883 5.040592 0.000000 5.372875 5.987776 5.930082 2.535672 1.422340 3.055257 3.638723 2.447586 4.145857 0.000000 4.581049 4.320901 5.279021 2.516972 3.026969 1.423627 3.724248 4.119914 2.451889 3.220440 0.000000 1.919359 2.865663 2.850081 4.239724 5.247318 5.071056 2.921990 5.287778 5.151374 6.521646 6.231775 0.000000 6.147752 6.745917 7.155173 3.839260 2.461851 4.963756 4.327990 1.411189 6.245428 2.825880 5.091086 6.558904 0.000000 4.417232 4.205413 4.281585 3.829685 4.951684 2.455898 4.494251 6.231885 1.410186 5.093759 2.820741 6.336367 7.369111 0.000000 6.631010 7.267736 7.230713 3.832655 2.459817 4.433379 4.811761 2.822562 5.548387 1.410813 4.398082 7.585170 2.445402 6.436506 0.000000 5.463676 4.971757 5.957942 3.815965 4.400073 2.461029 4.934755 5.518026 2.830293 4.383665 1.409101 7.236503 6.425947 2.445683 5.486641 0.000000 6.965273 7.598722 7.770633 4.347044 2.846835 5.231432 5.094875 2.448783 6.462570 2.450883 5.212985 7.606631 1.414194 7.462356 1.414878 6.419304 0.000000 5.399971 4.925928 5.546284 4.332568 5.205044 2.843366 5.250572 6.438282 2.451835 5.200857 2.446460 7.286334 7.454242 1.413676 6.418718 1.414970 7.452190 0.000000 2.480783 3.678471 3.418379 2.174525 2.679474 3.540184 1.094766 2.764646 4.157075 3.906792 4.651211 2.778572 4.002124 5.553335 4.857355 5.931617 4.901329 6.312864 0.000000 4.331880 4.832954 5.604926 2.752456 2.180186 4.060202 2.753522 1.095960 5.252965 3.440295 4.492016 4.575387 2.176033 6.483649 3.917962 5.885683 3.440669 6.756420 2.424159 0.000000 2.745718 3.300765 2.319976 2.775029 4.102262 2.191861 2.905129 5.281428 1.096524 4.555119 3.451273 4.581902 6.524334 2.170839 5.950148 3.926694 6.810791 3.440209 3.843561 5.416155 0.000000 5.449568 6.034159 5.765142 2.739240 2.179972 2.775483 3.924511 3.440087 3.609757 1.095018 2.941641 6.828407 3.920895 4.388533 2.176565 3.869593 3.442740 4.506407 4.388156 4.345280 4.072483 0.000000 5.082500 4.827476 5.988100 2.720007 2.740575 2.183031 3.962928 3.576379 3.445031 2.941496 1.095425 6.526119 4.383601 3.916146 3.887009 2.172351 4.521123 3.437820 4.728246 3.997764 4.359425 2.977923 0.000000 2.482990 3.779863 2.983370 4.436159 5.283767 5.424733 3.070189 5.293920 5.494118 6.474148 6.675276 1.098880 6.462996 6.762078 7.455817 7.747872 7.455925 7.789968 2.630380 4.675494 4.804056 6.800621 6.956038 0.000000 2.481948 3.025897 3.768758 4.283478 5.119137 5.217436 3.058443 4.911766 5.555975 6.488783 6.211352 1.098775 6.135038 6.744881 7.454489 7.288685 7.308625 7.527068 2.814332 4.039718 5.171504 6.937056 6.336780 1.838968 0.000000 2.428926 3.028695 3.031342 5.118930 6.241056 5.752342 3.856832 6.345167 5.631317 7.492989 6.902148 1.098650 7.636537 6.675885 8.610539 7.770967 8.678851 7.675583 3.843530 5.618876 5.006924 7.719278 7.286090 1.819149 1.820660 0.000000 6.749061 7.313012 7.857865 4.715851 3.451400 5.900479 5.016328 2.174302 7.191726 3.921260 6.011928 6.894304 1.095514 8.337977 3.439660 7.349475 2.179869 8.414184 4.543270 2.502063 7.437693 5.016275 5.243725 6.788253 6.340838 7.967266 0.000000 4.817355 4.647004 4.345803 4.707681 5.893473 3.444013 5.187590 7.181475 2.168369 6.019820 3.915850 6.702124 8.340487 1.095127 7.364686 3.440091 8.425497 2.179982 6.217551 7.401318 2.486476 5.255832 5.011261 7.100763 7.241674 6.902146 9.312302 0.000000 7.516340 8.155220 7.975232 4.706534 3.449073 5.098261 5.743981 3.917977 6.093097 2.172600 4.953925 8.559630 3.439378 6.832725 1.095424 5.851913 2.180139 6.735310 5.835385 5.013357 6.524203 2.501616 4.505314 8.398661 8.487534 9.567562 4.347078 7.714518 0.000000 6.446738 5.835008 7.027670 4.688270 5.057761 3.450910 5.855656 6.055776 3.925682 4.931049 2.172447 8.160646 6.815979 3.440204 5.844647 1.095417 6.730163 2.181464 6.810164 6.451586 5.022102 4.478042 2.497604 8.707603 8.121452 8.701119 7.692114 4.348486 6.121175 0.000000 8.035700 8.673270 8.832608 5.442554 3.942370 6.298926 6.162945 3.441917 7.524718 3.443389 6.198139 8.594249 2.181325 8.484813 2.181938 7.343059 1.095536 8.413503 5.901816 4.345915 7.879133 4.347451 5.452133 8.400766 8.259304 9.677283 2.513705 9.447377 2.513907 7.561993 0.000000 6.352793 5.769107 6.402108 5.428322 6.270513 3.939130 6.326088 7.498836 3.443712 6.181886 3.439776 8.241508 8.474742 2.180770 7.338509 2.181961 8.410675 1.095771 7.395161 7.823374 4.341914 5.431985 4.343023 8.775857 8.501908 8.552167 9.434047 2.514037 7.562422 2.515640 9.334555 0.000000 C15H14O2S 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 0 244.22429999999986 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,7,5,6,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:32SO1O1C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s4;s1s4;s5;s6;s5;s6;s1;s8;s9;s10;s11;s13s15;s14s16;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605191 0.3000962 0.2018835 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= 9870 NPrTT= 49874 LenC2= 8840 LenP2D= 28515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1126.68781070996 -1125.99686152560 0.690949184354 -1126.83760524946 -0.840743723861 -1126.46938898243 0.368216267036 -1127.16729899896 -0.697910016534 -1127.17627178637 -0.008972787406 -1127.27997108695 -0.103699300578 -1127.27988498168 0.000086105271 -1127.28235594151 -0.002470959832 -1127.28250237952 -0.000146438009 -1127.28252577284 -0.000023393328 -1127.28253218208 -0.000006409240 -1127.28253441667 -0.000002234589 -1127.28263293368 -0.000098517007 -1127.28263297773 -0.000000044053 -1127.28263301306 -0.000000035328 -1127.28263312946 -0.000000116399 -1127.28263315659 -0.000000027134 -1127.28263315779 -0.000000001195 -1127.28263315796 -0.000000000167 -1127.28263315802 -0.000000000059 -1127.28263315803 -0.000000000019 -1127.28263316 22 1.122526547679e+03 -5.357353980882e+03 1.750231189142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753350. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 5.53D+02 9.46D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 2.27D+02 5.19D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 9.58D-01 1.06D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 8.07D-04 2.85D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.29D-07 2.60D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 9.87D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.85D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.859 3.074 227.803 10.429 7.279 127.681 456.247 6.676 445.816 42.004 10.598 303.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2313.500S 2017-10-23T02:44:37.000+02:00 -88.28540 -18.74812 -18.74626 -9.95719 -9.94642 -9.94540 -9.93950 -9.92813 -9.92604 -9.92521 -9.92463 -9.92379 -9.92346 -9.91375 -9.91318 -9.91170 -9.90820 -9.90725 -7.87719 -5.89663 -5.89545 -5.89446 -0.95259 -0.85762 -0.80785 -0.78450 -0.75463 -0.71821 -0.69413 -0.68854 -0.67980 -0.67198 -0.61799 -0.57351 -0.56053 -0.55224 -0.54644 -0.50833 -0.48685 -0.46952 -0.44721 -0.43819 -0.42521 -0.42360 -0.41678 -0.40882 -0.40120 -0.39731 -0.39111 -0.38641 -0.37719 -0.37410 -0.37093 -0.34468 -0.33345 -0.32813 -0.32041 -0.31028 -0.30491 -0.28724 -0.24549 -0.24475 -0.23667 -0.23033 -0.22861 -0.22238 -0.21844 -0.21026 -0.09921 -0.06536 -0.05620 -0.05336 -0.04022 -0.02178 -0.01098 0.00627 0.04171 0.06812 0.07948 0.08761 0.09651 0.10442 0.11658 0.12143 0.12522 0.13064 0.13583 0.14069 0.14172 0.15124 0.15478 0.16066 0.17723 0.18886 0.19477 0.20628 0.21413 0.21751 0.22445 0.22608 0.23375 0.24519 0.25016 0.25177 0.25890 0.27011 0.28076 0.28884 0.29091 0.29818 0.31040 0.31527 0.33067 0.33822 0.34302 0.34836 0.35435 0.35814 0.36210 0.36756 0.37151 0.37378 0.37860 0.38421 0.39356 0.39698 0.40565 0.41319 0.42259 0.42756 0.43796 0.44541 0.45719 0.46593 0.48598 0.49222 0.49940 0.50257 0.50786 0.53583 0.56077 0.56718 0.57564 0.59201 0.60392 0.60506 0.61507 0.62560 0.63019 0.64957 0.65109 0.66836 0.68469 0.69576 0.71808 0.72832 0.74827 0.75981 0.76813 0.79271 0.81953 0.82705 0.85391 0.86860 0.87692 0.90229 0.91549 0.91739 0.92986 0.93776 0.95167 0.97487 0.99154 1.00317 1.03506 1.04550 1.05754 1.07560 1.09602 1.11359 1.12255 1.14110 1.15827 1.18587 1.19806 1.23663 1.25960 1.29333 1.31970 1.34444 1.42624 1.48547 1.50227 1.52377 5.08275 5.09140 5.18806 7.36695 22.26173 22.40863 22.49016 22.51474 22.53835 22.55433 22.57537 22.59505 22.63799 22.65544 22.67000 22.68332 22.71240 22.75729 22.77673 41.41727 41.45048 191.60923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O 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 0.896621 -0.546896 -0.567891 0.458711 0.275154 0.277889 -0.659540 -0.409206 -0.388282 -0.382636 -0.372001 -0.742887 -0.223658 -0.234609 -0.221036 -0.233780 -0.237499 -0.235018 0.268697 0.251111 0.293029 0.265805 0.254557 0.262923 0.265718 0.287179 0.231688 0.235766 0.233772 0.229576 0.234935 0.231808 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 C C C C C C C C C C C C C C C 0.896621 -0.546896 -0.567891 0.458711 0.275154 0.277889 -0.390843 -0.158095 -0.095253 -0.116831 -0.117445 0.072933 0.008029 0.001157 0.012736 -0.004204 -0.002564 -0.003210 0.00000 -2.06620259e+00 -8.15557451e-01 -1.73222880e-01 2.46859468e+02 3.07404638e+00 2.27803372e+02 1.04289631e+01 7.27933127e+00 1.27680645e+02 -2.5505 -0.0017 -0.0013 -0.0003 4.5170 10.4676 34.9987 46.6296 62.9692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9836 46.6100 62.9683 67.3523 74.6930 98.1732 143.8603 161.7349 185.0793 199.3819 216.1833 237.4368 252.2931 287.1026 321.2777 357.3703 371.3715 405.4380 410.1320 443.6160 465.3558 532.6438 565.4092 609.0700 614.6179 619.3207 644.3557 670.4771 700.8572 705.0490 714.0754 734.6940 778.9069 781.9119 786.1886 855.6115 862.9628 873.2730 904.7160 932.6152 944.7965 974.7910 981.2449 985.8604 988.9690 990.0110 997.0276 1000.8197 1007.2403 1027.3095 1031.5143 1085.2841 1094.1556 1155.2914 1175.1515 1176.4452 1193.2770 1207.0309 1222.4207 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