Gaussian 09 GINC-KIMIK2151 CBGUSER 000009269 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:28OOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7953.inp" -scrdir="/scratch/" chk=000009269.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009269 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 5 6 7 9 8 10 11 12 7 13 14 8 15 16 17 18 19 20 11 21 22 12 23 24 25 26 27 28 1.4274 1.4287 1.4285 1.4274 1.4274 1.4286 1.4286 1.4274 1.5254 1.0924 1.0951 1.5254 1.0951 1.0956 1.0952 1.0955 1.0925 1.0952 1.5253 1.0925 1.0952 1.5254 1.0952 1.0955 1.0952 1.0955 1.0925 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 8 11 1 1 1 7 7 13 1 1 1 8 8 15 2 2 2 5 5 17 3 3 3 6 6 19 2 2 2 11 11 21 3 3 3 12 12 23 4 4 4 9 9 25 4 4 4 10 10 27 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 9 10 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 113.8386 113.8335 113.8368 113.8387 108.1665 110.6756 108.8247 110.5732 110.0662 108.5178 110.9666 106.3069 110.508 109.2193 111.5707 108.0791 110.972 106.2982 110.5278 109.2091 111.5765 108.0654 108.1645 110.6795 108.811 110.5929 110.0663 108.5095 108.1694 110.6766 108.8134 110.5888 110.0659 108.5096 110.9794 106.2959 110.5204 109.2103 111.5635 108.0803 110.9742 106.3024 110.5166 109.2191 111.5725 108.0648 108.1537 110.6765 108.8235 110.5871 110.0739 108.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 9 9 9 7 7 7 10 10 10 8 8 8 12 12 12 11 11 11 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 6 6 6 7 7 7 9 9 9 8 8 8 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 13 14 8 15 16 5 17 18 11 21 22 6 19 20 12 23 24 9 25 26 10 27 28 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 165.2967 44.0228 -75.1405 -81.0746 160.2788 43.2368 -81.115 160.253 43.222 165.2743 43.9787 -75.1681 165.2682 43.969 -75.1779 -81.0587 160.3051 43.2615 -81.0711 160.2811 43.2542 165.3117 44.0283 -75.1244 -58.4061 58.4541 177.8545 62.9313 179.7914 -60.8081 -177.1836 -60.3235 59.077 -58.544 62.8089 -177.3038 58.3299 179.6827 -60.4299 177.7505 -60.8966 58.9907 -58.5148 58.3577 177.7616 62.8351 179.7077 -60.8885 -177.2802 -60.4076 58.9962 -58.4445 62.8943 -177.2173 58.418 179.7567 -60.3549 177.8298 -60.8315 59.0569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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= 5460 NPrTT= 27328 LenC2= 5245 LenP2D= 17966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.79D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00534 0.00667 0.00667 0.01313 0.01330 0.02878 0.02879 0.02893 0.03638 0.03638 0.04653 0.04941 0.05281 0.05637 0.05637 0.05809 0.05904 0.05904 0.05907 0.06009 0.06148 0.07230 0.07231 0.07663 0.09204 0.09204 0.11064 0.11140 0.11140 0.11159 0.11832 0.11839 0.11864 0.11864 0.12143 0.13642 0.14096 0.14201 0.14201 0.14807 0.15199 0.15199 0.21908 0.21964 0.22138 0.23095 0.23095 0.25000 0.26128 0.29532 0.29533 0.29736 0.29857 0.34168 0.34176 0.34180 0.34186 0.34220 0.34223 0.34223 0.34227 0.34228 0.34231 0.34348 0.34523 0.34524 0.34531 0.34690 0.35692 0.39599 0.40157 0.40167 0.41191 0.41314 0.41317 0.41371 0.41734 RFO step: Lambda=-2.29059523D-06. 1 2 3 0.00216910 0.00000371 0.00000000 0.00000366 0.00000162 0.00000162 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 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 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 2.76050 2.76847 2.76847 2.76052 2.76052 2.76847 2.76847 2.76050 2.90101 2.09947 2.10679 2.90101 2.08391 2.10621 2.08391 2.10621 2.09947 2.10678 2.90101 2.09947 2.10678 2.90100 2.08391 2.10621 2.08391 2.10621 2.09947 2.10679 2.00799 2.00802 2.00803 2.00799 1.88714 1.94932 1.92455 1.92986 1.89779 1.87484 2.00145 1.82073 1.93669 1.90166 1.89821 1.90181 2.00149 1.82071 1.93669 1.90165 1.89819 1.90182 1.88712 1.94933 1.92453 1.92986 1.89780 1.87486 1.88712 1.94933 1.92453 1.92985 1.89780 1.87486 2.00150 1.82070 1.93669 1.90165 1.89819 1.90181 2.00145 1.82073 1.93669 1.90165 1.89821 1.90182 1.88715 1.94932 1.92455 1.92986 1.89777 1.87485 2.80693 0.67977 -1.40349 -1.23154 2.97307 0.92765 -1.23143 2.97318 0.92776 2.80667 0.67953 -1.40374 2.80665 0.67950 -1.40377 -1.23139 2.97321 0.92781 -1.23154 2.97307 0.92763 2.80694 0.67977 -1.40349 -1.17358 0.85906 2.93002 0.96551 2.99815 -1.21407 3.01991 -1.23064 0.84032 -1.17367 0.96542 3.01985 0.85898 2.99806 -1.23070 2.92995 -1.21414 0.84028 -1.17363 0.85901 2.92999 0.96545 2.99809 -1.21411 3.01987 -1.23067 0.84031 -1.17360 0.96550 3.01990 0.85904 2.99814 -1.23065 2.93000 -1.21409 0.84031 -0.00015 -0.00020 -0.00020 -0.00015 -0.00015 -0.00020 -0.00020 -0.00015 0.00012 0.00007 0.00011 0.00012 0.00003 0.00004 0.00003 0.00003 0.00007 0.00011 0.00012 0.00007 0.00011 0.00012 0.00003 0.00003 0.00003 0.00003 0.00007 0.00011 0.00020 0.00019 0.00019 0.00020 -0.00021 0.00005 0.00008 0.00009 0.00005 -0.00005 0.00005 0.00001 -0.00004 -0.00011 0.00011 -0.00002 0.00004 0.00001 -0.00004 -0.00011 0.00011 -0.00002 -0.00021 0.00005 0.00008 0.00009 0.00005 -0.00005 -0.00021 0.00005 0.00008 0.00009 0.00005 -0.00005 0.00004 0.00001 -0.00004 -0.00011 0.00011 -0.00002 0.00005 0.00001 -0.00004 -0.00011 0.00011 -0.00002 -0.00021 0.00005 0.00008 0.00009 0.00005 -0.00005 -0.00001 -0.00001 -0.00004 -0.00008 0.00003 0.00007 -0.00008 0.00003 0.00007 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00008 0.00003 0.00007 -0.00008 0.00003 0.00007 -0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00002 0.00004 0.00001 -0.00002 0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00002 -0.00004 0.00009 0.00009 -0.00004 -0.00004 0.00009 0.00009 -0.00004 -0.00031 -0.00022 -0.00014 -0.00031 0.00010 -0.00024 0.00010 -0.00024 -0.00022 -0.00014 -0.00031 -0.00022 -0.00014 -0.00031 0.00010 -0.00024 0.00010 -0.00024 -0.00022 -0.00014 0.00064 0.00065 0.00065 0.00065 -0.00037 0.00012 -0.00005 0.00053 -0.00023 0.00000 0.00037 0.00000 -0.00043 -0.00039 0.00045 -0.00005 0.00037 0.00000 -0.00043 -0.00039 0.00045 -0.00005 -0.00037 0.00012 -0.00004 0.00053 -0.00023 -0.00001 -0.00037 0.00012 -0.00004 0.00053 -0.00023 0.00000 0.00037 0.00000 -0.00043 -0.00039 0.00045 -0.00005 0.00037 0.00000 -0.00043 -0.00039 0.00045 -0.00005 -0.00037 0.00012 -0.00005 0.00053 -0.00023 0.00000 -0.00049 -0.00098 -0.00102 0.00183 0.00210 0.00237 0.00182 0.00209 0.00236 -0.00049 -0.00098 -0.00102 -0.00048 -0.00097 -0.00101 0.00181 0.00208 0.00235 0.00183 0.00210 0.00237 -0.00050 -0.00098 -0.00103 -0.00167 -0.00171 -0.00173 -0.00143 -0.00147 -0.00150 -0.00127 -0.00130 -0.00133 -0.00165 -0.00141 -0.00125 -0.00168 -0.00144 -0.00128 -0.00171 -0.00147 -0.00131 -0.00166 -0.00169 -0.00172 -0.00142 -0.00145 -0.00148 -0.00126 -0.00129 -0.00132 -0.00166 -0.00143 -0.00126 -0.00170 -0.00146 -0.00130 -0.00172 -0.00149 -0.00132 -0.00040 -0.00061 -0.00062 -0.00041 -0.00041 -0.00062 -0.00062 -0.00040 0.00057 0.00032 0.00040 0.00058 0.00001 0.00025 0.00001 0.00024 0.00032 0.00041 0.00058 0.00032 0.00040 0.00057 0.00001 0.00024 0.00001 0.00025 0.00032 0.00040 0.00032 0.00029 0.00029 0.00032 -0.00076 0.00002 0.00032 0.00039 0.00021 -0.00015 0.00034 -0.00055 0.00056 -0.00104 0.00096 -0.00043 0.00031 -0.00053 0.00055 -0.00102 0.00096 -0.00043 -0.00075 0.00000 0.00032 0.00040 0.00022 -0.00016 -0.00075 0.00000 0.00032 0.00040 0.00022 -0.00016 0.00031 -0.00052 0.00056 -0.00103 0.00096 -0.00043 0.00035 -0.00055 0.00056 -0.00104 0.00096 -0.00044 -0.00077 0.00002 0.00032 0.00039 0.00023 -0.00015 -0.00014 -0.00013 -0.00016 -0.00135 0.00011 0.00065 -0.00130 0.00014 0.00068 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00132 0.00012 0.00065 -0.00134 0.00011 0.00066 -0.00015 -0.00013 -0.00016 0.00116 -0.00001 -0.00057 0.00093 -0.00024 -0.00080 0.00110 -0.00008 -0.00063 0.00122 0.00098 0.00114 0.00002 -0.00022 -0.00005 -0.00054 -0.00078 -0.00062 0.00120 0.00000 -0.00056 0.00096 -0.00023 -0.00080 0.00113 -0.00006 -0.00063 0.00117 0.00093 0.00110 -0.00001 -0.00025 -0.00007 -0.00056 -0.00080 -0.00062 -0.00044 -0.00053 -0.00053 -0.00045 -0.00045 -0.00053 -0.00053 -0.00044 0.00027 0.00010 0.00027 0.00027 0.00011 0.00001 0.00011 0.00000 0.00010 0.00027 0.00027 0.00011 0.00027 0.00027 0.00011 0.00000 0.00011 0.00001 0.00010 0.00027 0.00097 0.00094 0.00094 0.00097 -0.00114 0.00014 0.00027 0.00092 -0.00001 -0.00016 0.00071 -0.00054 0.00013 -0.00143 0.00141 -0.00048 0.00068 -0.00052 0.00012 -0.00142 0.00142 -0.00048 -0.00113 0.00012 0.00028 0.00093 -0.00001 -0.00017 -0.00113 0.00013 0.00027 0.00093 -0.00001 -0.00017 0.00067 -0.00052 0.00012 -0.00142 0.00141 -0.00048 0.00071 -0.00055 0.00013 -0.00142 0.00141 -0.00049 -0.00114 0.00014 0.00027 0.00092 0.00000 -0.00016 -0.00064 -0.00111 -0.00119 0.00048 0.00221 0.00302 0.00052 0.00224 0.00304 -0.00061 -0.00109 -0.00115 -0.00059 -0.00107 -0.00113 0.00049 0.00221 0.00300 0.00048 0.00221 0.00303 -0.00065 -0.00111 -0.00119 -0.00050 -0.00172 -0.00230 -0.00050 -0.00172 -0.00229 -0.00017 -0.00138 -0.00196 -0.00043 -0.00043 -0.00010 -0.00166 -0.00166 -0.00133 -0.00225 -0.00225 -0.00192 -0.00046 -0.00169 -0.00228 -0.00046 -0.00168 -0.00228 -0.00013 -0.00136 -0.00195 -0.00049 -0.00050 -0.00016 -0.00171 -0.00171 -0.00137 -0.00228 -0.00228 -0.00195 2.76006 2.76794 2.76794 2.76007 2.76007 2.76794 2.76794 2.76006 2.90127 2.09958 2.10705 2.90128 2.08402 2.10621 2.08402 2.10621 2.09957 2.10705 2.90128 2.09957 2.10705 2.90127 2.08402 2.10621 2.08402 2.10621 2.09958 2.10705 2.00896 2.00897 2.00897 2.00896 1.88600 1.94946 1.92482 1.93078 1.89777 1.87469 2.00216 1.82018 1.93681 1.90023 1.89962 1.90133 2.00217 1.82018 1.93681 1.90024 1.89961 1.90133 1.88600 1.94946 1.92481 1.93078 1.89779 1.87469 1.88600 1.94946 1.92481 1.93078 1.89779 1.87469 2.00217 1.82018 1.93681 1.90024 1.89960 1.90133 2.00216 1.82018 1.93682 1.90023 1.89962 1.90133 1.88601 1.94946 1.92482 1.93078 1.89777 1.87469 2.80629 0.67866 -1.40467 -1.23106 2.97528 0.93067 -1.23091 2.97541 0.93080 2.80607 0.67844 -1.40489 2.80605 0.67843 -1.40490 -1.23090 2.97542 0.93081 -1.23106 2.97528 0.93066 2.80629 0.67866 -1.40468 -1.17409 0.85734 2.92773 0.96501 2.99643 -1.21636 3.01974 -1.23202 0.83837 -1.17410 0.96499 3.01974 0.85732 2.99640 -1.23203 2.92771 -1.21639 0.83836 -1.17409 0.85732 2.92771 0.96499 2.99641 -1.21639 3.01975 -1.23203 0.83837 -1.17409 0.96501 3.01974 0.85734 2.99643 -1.23202 2.92772 -1.21637 0.83836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000085 0.006854 0.002170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.190154e-06 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 5 6 7 9 8 10 11 12 7 13 14 8 15 16 17 18 19 20 11 21 22 12 23 24 25 26 27 28 1.4608 1.465 1.465 1.4608 1.4608 1.465 1.465 1.4608 1.5351 1.111 1.1149 1.5351 1.1028 1.1146 1.1028 1.1146 1.111 1.1149 1.5351 1.111 1.1149 1.5351 1.1028 1.1146 1.1028 1.1146 1.111 1.1149 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001 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 5 7 8 11 1 1 1 7 7 13 1 1 1 8 8 15 2 2 2 5 5 17 3 3 3 6 6 19 2 2 2 11 11 21 3 3 3 12 12 23 4 4 4 9 9 25 4 4 4 10 10 27 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 9 10 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 115.0494 115.0513 115.0516 115.0494 108.1254 111.6879 110.2686 110.5729 108.7352 107.4205 114.6748 104.32 110.9639 108.9569 108.7595 108.966 114.6769 104.3188 110.9644 108.9567 108.7583 108.966 108.1243 111.6885 110.2674 110.5726 108.7361 107.4216 108.1243 111.6884 110.2677 110.5724 108.7361 107.4216 114.6777 104.3185 110.9641 108.9567 108.7583 108.9656 114.6745 104.3201 110.9641 108.9568 108.7593 108.9663 108.1257 111.688 110.2685 110.5731 108.7345 107.4207 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 6 6 5 5 5 9 9 9 7 7 7 10 10 10 8 8 8 12 12 12 11 11 11 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 6 6 6 7 7 7 9 9 9 8 8 8 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 13 14 8 15 16 5 17 18 11 21 22 6 19 20 12 23 24 9 25 26 10 27 28 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 160.8252 38.9481 -80.4139 -70.5618 170.3446 53.1503 -70.5559 170.3504 53.1565 160.8105 38.9345 -80.4285 160.809 38.9327 -80.4302 -70.5534 170.3526 53.1594 -70.5623 170.3443 53.1495 160.8257 38.9481 -80.4141 -67.2412 49.2204 167.8779 55.3197 171.7813 -69.5612 173.0279 -70.5105 48.147 -67.2462 55.3145 173.0244 49.2157 171.7764 -70.5137 167.874 -69.5652 48.1447 -67.2443 49.2175 167.8761 55.3162 171.778 -69.5634 173.026 -70.5122 48.1464 -67.2421 55.3192 173.0273 49.2195 171.7808 -70.511 167.8767 -69.562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:28OOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.807457 0.000000 2.808714 3.972430 0.000000 3.970140 2.808603 2.807718 0.000000 1.427351 2.434605 3.709697 4.200484 0.000000 1.428667 4.028254 2.391990 4.460952 2.393066 0.000000 2.392006 1.428550 4.463277 4.028718 1.525362 3.691099 0.000000 2.434627 4.200708 1.427364 3.708032 3.108984 1.525368 4.265644 0.000000 3.708228 1.427358 4.201202 2.434668 3.109315 4.646868 2.392903 4.396737 0.000000 4.028677 4.462930 1.428559 2.391809 4.647440 3.690909 5.220506 2.392961 4.265770 0.000000 4.460962 2.392017 4.028529 1.428634 4.265594 5.219118 3.690891 4.646632 1.525317 3.690959 0.000000 4.200287 3.709375 2.434715 1.427354 4.397007 4.265370 4.647235 3.108917 3.109016 1.525356 2.393042 0.000000 2.081303 2.728136 3.522261 3.938370 1.092428 2.558493 2.165929 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-0.32026 -0.01292 0.06967 -0.16208 0.42830 -0.05702 -1.10488 0.99484 -0.39670 -0.43539 -1.18630 -0.12452 0.48571 -0.27037 -0.05362 -0.46120 0.09243 -0.09225 -0.06592 -0.10657 -0.07743 -0.04100 0.03415 -0.05495 0.08182 -0.00452 -0.02220 0.01224 0.00009 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85943 0.94296 0.89747 1.06204 1.25463 1.12746 0.22148 0.37446 0.33909 1.13231 0.85943 0.94297 0.89744 1.25458 1.06210 1.12748 0.37439 0.22143 0.33917 1.13231 0.85943 0.94296 0.89743 1.25463 1.06210 1.12744 0.37441 0.22146 0.33913 1.13231 0.85943 0.94297 0.89746 1.06210 1.25461 1.12742 0.22152 0.37443 0.33906 1.17434 0.81420 0.74995 0.57056 0.86395 0.92530 0.83446 0.07603 0.14339 0.10693 1.17435 0.81413 0.74805 0.58767 0.80135 0.87026 0.94725 0.06160 0.11782 0.19018 1.17435 0.81413 0.74803 0.58764 0.87038 0.80142 0.94715 0.11792 0.06158 0.19018 1.17434 0.81420 0.74995 0.57068 0.92516 0.86394 0.83453 0.14324 0.07601 0.10699 1.17434 0.81420 0.74995 0.57064 0.92519 0.86389 0.83458 0.14327 0.07599 0.10702 1.17435 0.81413 0.74804 0.58760 0.87040 0.80137 0.94717 0.11790 0.06159 0.19019 1.17435 0.81413 0.74804 0.58764 0.80135 0.87028 0.94728 0.06160 0.11783 0.19019 1.17434 0.81420 0.74995 0.57063 0.86396 0.92528 0.83443 0.07605 0.14340 0.10691 0.52626 0.29977 0.52054 0.28283 0.51664 0.24192 0.52072 0.30818 0.51664 0.24199 0.52075 0.30807 0.52621 0.29977 0.52052 0.28291 0.52622 0.29977 0.52052 0.28289 0.51661 0.24202 0.52078 0.30807 0.51662 0.24197 0.52074 0.30813 0.52622 0.29981 0.52054 0.28282 0.0010 -0.0008 5.6911 5.6911 -64.7695 -64.7530 -76.0960 0.0044 0.0001 0.0004 3.7700 3.7865 -7.5565 0.0044 0.0001 0.0004 0.0186 -0.0033 -14.8121 0.0041 -0.0041 3.2208 -0.0021 -0.0018 3.1789 0.0043 -1230.1310 -1229.5145 -209.9024 28.8145 -0.0053 -28.7286 -0.0023 0.0006 0.0021 -425.9019 -254.9786 -254.8657 0.0036 -0.0026 -0.0167 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 0 160.08319999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:28OOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006003 0.000000 3.006004 4.251408 0.000000 4.250858 3.005981 3.006032 0.000000 1.460792 2.526035 3.848587 4.365375 0.000000 1.465011 4.202685 2.426076 4.626022 2.468275 0.000000 2.426083 1.465010 4.626337 4.202502 1.535147 3.754291 0.000000 2.526005 4.365727 1.460805 3.848503 3.144973 1.535146 4.316453 0.000000 3.848501 1.460804 4.365759 2.526003 3.144994 4.729433 2.468312 4.447806 0.000000 4.202507 4.626310 1.465010 2.426087 4.729324 3.754256 5.309383 2.468315 4.316459 0.000000 4.626028 2.426077 4.202720 1.465011 4.316326 5.309311 3.754259 4.729436 1.535147 3.754296 0.000000 4.365370 3.848561 2.526044 1.460794 4.447548 4.316315 4.729318 3.144987 3.144976 1.535144 2.468278 0.000000 2.137225 2.777705 3.600040 4.013283 1.110994 2.627616 2.188522 2.761352 2.845534 4.230426 3.972653 3.806147 0.000000 2.122542 3.457086 4.741781 5.470724 1.114864 2.912126 2.167725 3.821788 4.074745 5.699862 5.357895 5.474081 1.794119 0.000000 2.039978 4.815937 2.575998 5.066081 3.351575 1.102760 4.458785 2.161631 5.496367 4.031519 5.909071 4.862949 3.670890 3.761267 0.000000 2.134686 4.899371 3.379246 5.555576 2.710023 1.114556 4.182093 2.167814 5.362605 4.607127 6.121539 5.109945 2.811943 2.736853 1.804782 0.000000 2.576043 2.039961 5.066423 4.815749 2.161628 4.031548 1.102759 4.863094 3.351597 5.909179 4.458737 5.496266 3.087499 2.556717 4.514388 4.484494 0.000000 3.379245 2.134693 5.555851 4.899278 2.167800 4.607105 1.114559 5.110016 2.710117 6.121590 4.182175 5.362511 2.577887 2.410709 5.407317 4.850837 1.804784 0.000000 2.777623 4.013558 2.137241 3.599947 2.845476 2.188515 3.972720 1.110990 3.806371 2.627592 4.230527 2.761331 2.108378 3.540916 3.087491 2.577925 4.733191 4.588527 0.000000 3.457068 5.471061 2.122536 4.741805 4.074686 2.167733 5.357975 1.114859 5.474345 2.912286 5.700028 3.821931 3.631952 4.577563 2.556753 2.410726 5.895263 6.096759 1.794124 0.000000 3.599962 2.137239 4.013602 2.777629 2.761349 4.230542 2.627594 3.806385 1.110990 3.972738 2.188514 2.845485 2.108415 3.631981 5.132847 4.724041 3.670867 2.811925 2.981832 4.744691 0.000000 4.741798 2.122539 5.471096 3.457069 3.821934 5.700025 2.912272 5.474349 1.114860 5.357988 2.167735 4.074699 3.541068 4.577781 6.508863 6.233057 3.761388 2.737108 4.744685 6.473941 1.794125 0.000000 4.815747 5.066390 2.039957 2.576044 5.496267 4.458729 5.909172 3.351601 4.863094 1.102760 4.031549 2.161628 5.132740 6.508714 4.514326 5.407311 6.384341 6.789236 3.670863 3.761408 4.733204 5.895268 0.000000 4.899297 5.555832 2.134690 3.379248 5.362532 4.182191 6.121601 2.710140 5.110028 1.114559 4.607109 2.167799 4.723937 6.232924 4.484632 4.851011 6.789253 6.860240 2.811948 2.737142 4.588553 6.096781 1.804781 0.000000 5.066094 2.576010 4.815978 2.039980 4.862967 5.909077 4.031529 5.496376 2.161631 4.458793 1.102759 3.351578 4.733131 5.895183 6.384202 6.789144 4.514343 4.484623 5.132835 6.508873 3.087490 2.556742 4.514390 5.407322 0.000000 5.555574 3.379249 4.899394 2.134689 5.109946 6.121529 4.607123 5.362597 2.167813 4.182093 1.114556 2.710022 4.588506 6.096757 6.789130 6.860223 5.407314 4.850986 4.724015 6.233047 2.577908 2.410735 4.484496 4.850831 1.804785 0.000000 4.013280 3.600020 2.777717 2.137227 3.806149 3.972645 4.230421 2.845526 2.761358 2.188523 2.627619 1.110993 2.981610 4.744450 4.733119 4.588510 5.132740 4.723917 2.108398 3.541058 2.108390 3.631972 3.087500 2.577894 3.670894 2.811936 0.000000 5.470719 4.741763 3.457085 2.122542 5.474083 5.357882 5.699858 4.074735 3.821796 2.167714 2.912129 1.114863 4.744451 6.473681 5.895162 6.096755 6.508715 6.232906 3.631965 4.577774 3.540926 4.577585 2.556709 2.410691 3.761268 2.736855 1.794120 0.000000 0.9172481 0.9171631 0.5031543 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= 151 151 151 151 151 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 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= 5460 NPrTT= 27328 LenC2= 5237 LenP2D= 17792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.15D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.290094528125 -614.314572625669 -0.024478097543 -614.461019756080 -0.146447130411 -614.471492117452 -0.010472361372 -614.475369212879 -0.003877095428 -614.475393714475 -0.000024501596 -614.475395706992 -0.000001992516 -614.474988723738 0.000406983254 -614.474991757088 -0.000003033350 -614.474991610235 0.000000146853 -614.474991829375 -0.000000219140 -614.474991832555 -0.000000003181 -614.474991832669 -0.000000000114 -614.474991832691 -0.000000000022 -614.474991833 14 6.125572285461e+02 -3.075821151056e+03 1.030776364210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69492372. IVT= 90654 IEndB= 90654 NGot= 2818572288 MDV= 2750870629 LenX= 2750870629 LenY= 2750847084 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97034017e-04 -3.31871912e-04 2.23903487e+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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007604103 -0.000293366 -0.022659397 -0.000297729 -0.007629494 -0.022630570 0.000304960 0.007615439 -0.022635250 -0.007592373 0.000285166 -0.022635204 0.008523562 -0.002099520 0.002313348 -0.009588452 -0.000770898 -0.003867876 -0.000694741 0.009709564 -0.004035271 0.002035185 0.008574424 0.002319720 -0.002043343 -0.008554275 0.002332980 0.000713003 -0.009703269 -0.004009138 0.009627255 0.000725286 -0.003966500 -0.008485837 0.002100529 0.002315608 -0.004208253 -0.004745472 0.011875648 0.009202782 0.007866014 0.007568211 -0.002081073 0.001303037 -0.005355218 -0.000910822 0.008063883 0.010189932 0.001303390 0.002065078 -0.005332345 0.008058461 0.000880505 0.010241532 0.004759667 -0.004158781 0.011799979 -0.007816110 0.009191448 0.007566162 -0.004754264 0.004167572 0.011819922 0.007820769 -0.009196309 0.007560233 -0.001294816 -0.002057765 -0.005299482 -0.008109558 -0.000869081 0.010249206 0.002074387 -0.001280365 -0.005334975 0.000886886 -0.008076349 0.010226647 0.004173975 0.004744620 0.011819543 -0.009211014 -0.007857622 0.007562554 0.022659397 0.008020529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -614.490164030987 -614.490442870597 -0.000278839610 -614.490442370660 0.000000499937 -614.490450358098 -0.000007987438 -614.490511403895 -0.000061045797 -614.490511696125 -0.000000292230 -614.490511901153 -0.000000205028 -614.490512013120 -0.000000111967 -614.490512015267 -0.000000002147 -614.490512015422 -0.000000000155 -614.490512015441 -0.000000000019 -614.490512015 11 6.116382322396e+02 -3.034996758072e+03 1.010905825621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69492372. IVT= 90654 IEndB= 90654 NGot= 2818572288 MDV= 2750870629 LenX= 2750870629 LenY= 2750847084 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= 11628 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 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 -18.753724 -18.753723 -18.753722 -18.753721 -9.944298 -9.944289 -9.944288 -9.944284 -9.941291 -9.941290 -9.941290 -9.941288 -0.938615 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1.061936 1.074668 1.087250 1.087258 1.115874 1.128368 1.128378 1.136974 1.166712 1.166724 1.218486 1.303855 1.313600 1.387895 1.387937 1.406040 1.726528 1.733780 1.733825 1.740367 22.444600 22.474473 22.474478 22.524455 22.582438 22.612944 22.612952 22.617475 41.522397 41.533902 41.533914 41.544404 29.117811 29.117880 29.117902 29.118124 15.958087 15.959042 15.959042 15.959633 15.958652 15.958663 15.958786 15.958851 2.364519 2.470148 2.470151 2.616447 1.535887 1.672534 1.672530 1.707700 1.658626 1.550222 1.550220 1.542671 1.201923 1.486923 1.237665 1.237635 1.177053 1.448266 1.448244 1.198530 1.307240 1.396203 1.301535 1.301554 1.394263 1.394258 1.307598 1.499654 2.167231 2.115064 2.115075 2.135586 2.123533 2.376921 2.246516 2.246517 1.858695 1.319042 1.985762 1.985869 1.465644 1.927313 1.416736 1.416770 0.855430 1.546472 1.546516 1.219945 1.583067 1.941818 1.353758 1.353741 1.798810 1.294055 1.294086 1.267882 1.433447 1.459946 1.459934 1.564560 1.254146 1.578954 1.578877 1.359420 1.170595 1.348055 1.568236 1.568368 1.502304 2.309057 2.021700 2.022055 2.383074 2.342543 2.081240 2.000268 2.000301 1.795744 2.123013 2.122739 2.468424 1.708817 1.708978 2.034350 2.034145 1.853301 1.953968 1.721270 2.177767 2.656749 2.516520 2.516504 2.727265 2.805445 2.805483 2.974957 2.847667 2.966937 2.829530 2.829537 2.945981 2.849625 2.849517 2.631264 2.976315 2.686873 3.021664 2.852581 2.852646 2.712211 2.736496 2.736517 2.803918 2.674142 2.674161 2.739978 2.832503 2.832558 2.708229 3.174130 2.691986 2.906501 2.906505 2.886619 4.796231 5.171524 5.171518 5.327895 57.404326 57.404310 57.404309 57.411447 57.374442 57.383376 57.383377 57.384284 105.850503 105.847185 105.847184 105.844957 6.116382322396D+02 PT720.800S 2017-04-16T20:25:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.211333 -0.211309 -0.211312 -0.211315 -0.259123 -0.312650 -0.312777 -0.259048 -0.259072 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0.10734 0.03545 0.04875 0.06545 -0.25132 0.22366 0.09546 -0.10386 0.13050 -0.68420 0.58291 0.25865 1.09910 -0.30183 -0.46517 0.45586 -0.26693 1.34726 -0.34990 0.69175 -0.50123 -0.10251 -0.17911 -0.34407 0.37870 0.11417 0.46869 0.08788 0.36306 0.72577 -0.65454 -0.35167 0.17450 -0.35294 1.40920 1.23715 0.08683 -1.79061 1.34086 -0.12158 -0.79998 0.27177 0.81992 -0.25514 0.62417 0.36858 -0.01774 -0.58636 0.78104 -0.45174 -0.41303 0.29014 0.22576 -0.90834 0.48295 -0.37536 -0.20065 -0.05896 -0.08841 -0.05504 0.11482 0.07131 -0.03478 -0.06627 0.02695 0.08277 -0.01225 -0.02051 0.00419 0.00044 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85937 0.94781 0.90877 1.04415 1.25722 1.10745 0.24047 0.39329 0.34732 1.13240 0.85937 0.94781 0.90876 1.25724 1.04412 1.10745 0.39332 0.24045 0.34733 1.13240 0.85937 0.94781 0.90876 1.25724 1.04412 1.10746 0.39331 0.24046 0.34733 1.13240 0.85937 0.94781 0.90877 1.04416 1.25722 1.10745 0.24047 0.39330 0.34732 1.17441 0.81423 0.74716 0.59184 0.86431 0.90096 0.82486 0.08043 0.13189 0.10896 1.17442 0.81415 0.74718 0.60039 0.77377 0.86615 0.94682 0.06753 0.12054 0.18407 1.17442 0.81415 0.74718 0.60040 0.86617 0.77375 0.94683 0.12055 0.06753 0.18407 1.17441 0.81423 0.74717 0.59185 0.90094 0.86433 0.82487 0.13187 0.08045 0.10896 1.17441 0.81423 0.74717 0.59185 0.90095 0.86432 0.82487 0.13188 0.08045 0.10896 1.17442 0.81415 0.74718 0.60039 0.86618 0.77374 0.94683 0.12056 0.06752 0.18407 1.17442 0.81415 0.74718 0.60039 0.77377 0.86615 0.94683 0.06753 0.12054 0.18408 1.17441 0.81423 0.74716 0.59184 0.86432 0.90096 0.82486 0.08043 0.13189 0.10895 0.51762 0.31148 0.51175 0.29435 0.51149 0.24539 0.51260 0.32297 0.51149 0.24540 0.51260 0.32297 0.51762 0.31147 0.51175 0.29434 0.51762 0.31147 0.51175 0.29434 0.51149 0.24540 0.51260 0.32297 0.51149 0.24540 0.51260 0.32297 0.51762 0.31148 0.51175 0.29435 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 O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.238244 -0.238255 -0.238257 -0.238245 -0.239054 -0.295039 -0.295047 -0.239058 -0.239060 -0.295047 -0.295039 -0.239053 0.170898 0.193903 0.243115 0.164430 0.243110 0.164431 0.170904 0.193909 0.170904 0.193909 0.243110 0.164430 0.243114 0.164430 0.170898 0.193903 0.00000 6.67370336e-05 -3.56594350e-05 2.30544656e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.0001 5.8599 5.8599 -66.6255 -66.6222 -75.5020 0.0014 0.0000 -0.0001 2.9577 2.9610 -5.9187 0.0014 0.0000 -0.0001 -0.0047 0.0055 -14.1746 -0.0015 0.0013 6.5057 -0.0028 0.0024 6.5032 -0.0011 -1306.5637 -1306.4822 -219.2220 42.5958 0.0109 -42.5314 -0.0038 0.0113 -0.0044 -454.2359 -264.4268 -264.4189 -0.0023 0.0035 0.0072 0 -614.490512 7.943E-9 1.141E-4 2.199003,2.201435,-4.4004381,0.001043,-0.0000204,-0.0000707 C01 [X(C8H16O4)] 0.0000667 -0.0000357 2.3054466 @ -0.000054980 0.000038385 0.000175749 0.000034916 0.000054445 0.000179610 -0.000033380 -0.000055279 0.000179422 0.000054520 -0.000038417 0.000176220 -0.000132812 0.000119617 -0.000192343 0.000303461 -0.000181913 -0.000040580 -0.000180025 -0.000303817 -0.000039805 -0.000123523 -0.000134044 -0.000197086 0.000122414 0.000133865 -0.000197147 0.000178199 0.000305047 -0.000041301 -0.000302933 0.000183764 -0.000039838 0.000132991 -0.000120647 -0.000193072 -0.000042578 0.000021637 0.000070724 0.000064150 0.000067058 0.000065761 -0.000069690 -0.000012888 -0.000016390 0.000030587 0.000097941 -0.000062823 -0.000011792 0.000070168 -0.000016586 0.000096976 -0.000030849 -0.000064282 -0.000022675 -0.000043655 0.000071103 -0.000067595 0.000064532 0.000067140 0.000022730 0.000043885 0.000071380 0.000067564 -0.000064335 0.000066897 0.000012208 -0.000070308 -0.000016063 -0.000096496 0.000030639 -0.000063878 0.000069259 0.000012485 -0.000016660 -0.000030608 -0.000098188 -0.000063396 0.000042797 -0.000021606 0.000070996 -0.000063683 -0.000067521 0.000066246 160.08319999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:28OOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000009269 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:28OOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30351.inp" -scrdir="/scratch/" chk=000009269-Freq.chk nprocshared=8 mem=21GB #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 000009269 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000332 0.000144 0.008610 0.004452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.458317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.9622007607 152 352 152 48 48 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 0 160.08319999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:28OOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006003 0.000000 3.006004 4.251408 0.000000 4.250858 3.005982 3.006032 0.000000 1.460792 2.526034 3.848586 4.365375 0.000000 1.465011 4.202685 2.426076 4.626022 2.468275 0.000000 2.426083 1.465009 4.626337 4.202503 1.535147 3.754291 0.000000 2.526005 4.365727 1.460805 3.848503 3.144973 1.535146 4.316453 0.000000 3.848501 1.460805 4.365759 2.526003 3.144994 4.729433 2.468312 4.447806 0.000000 4.202506 4.626310 1.465010 2.426088 4.729324 3.754255 5.309383 2.468315 4.316459 0.000000 4.626027 2.426077 4.202719 1.465011 4.316326 5.309311 3.754259 4.729436 1.535147 3.754296 0.000000 4.365370 3.848561 2.526044 1.460794 4.447548 4.316314 4.729317 3.144987 3.144976 1.535145 2.468277 0.000000 2.137226 2.777705 3.600041 4.013284 1.110994 2.627617 2.188523 2.761353 2.845534 4.230427 3.972653 3.806148 0.000000 2.122543 3.457086 4.741781 5.470724 1.114864 2.912126 2.167725 3.821788 4.074744 5.699862 5.357894 5.474081 1.794119 0.000000 2.039977 4.815936 2.575998 5.066082 3.351574 1.102759 4.458785 2.161631 5.496366 4.031519 5.909071 4.862949 3.670890 3.761267 0.000000 2.134686 4.899371 3.379246 5.555577 2.710023 1.114556 4.182093 2.167814 5.362605 4.607126 6.121539 5.109945 2.811944 2.736853 1.804781 0.000000 2.576042 2.039961 5.066423 4.815750 2.161629 4.031548 1.102759 4.863094 3.351598 5.909179 4.458737 5.496266 3.087499 2.556717 4.514387 4.484494 0.000000 3.379245 2.134693 5.555851 4.899278 2.167800 4.607105 1.114559 5.110016 2.710117 6.121590 4.182175 5.362511 2.577887 2.410709 5.407317 4.850838 1.804784 0.000000 2.777623 4.013558 2.137240 3.599948 2.845475 2.188514 3.972720 1.110990 3.806371 2.627592 4.230527 2.761331 2.108378 3.540916 3.087491 2.577925 4.733191 4.588528 0.000000 3.457067 5.471061 2.122536 4.741805 4.074685 2.167732 5.357975 1.114859 5.474344 2.912286 5.700027 3.821930 3.631952 4.577562 2.556752 2.410725 5.895263 6.096759 1.794124 0.000000 3.599962 2.137238 4.013602 2.777630 2.761348 4.230542 2.627594 3.806385 1.110989 3.972738 2.188514 2.845485 2.108415 3.631980 5.132846 4.724041 3.670867 2.811924 2.981832 4.744691 0.000000 4.741798 2.122540 5.471096 3.457069 3.821934 5.700025 2.912272 5.474349 1.114860 5.357989 2.167735 4.074699 3.541068 4.577781 6.508863 6.233058 3.761388 2.737108 4.744686 6.473941 1.794125 0.000000 4.815746 5.066389 2.039957 2.576043 5.496266 4.458728 5.909172 3.351600 4.863093 1.102759 4.031549 2.161627 5.132740 6.508713 4.514326 5.407310 6.384340 6.789235 3.670862 3.761407 4.733204 5.895268 0.000000 4.899297 5.555832 2.134690 3.379248 5.362531 4.182191 6.121602 2.710140 5.110028 1.114559 4.607109 2.167799 4.723937 6.232924 4.484632 4.851010 6.789253 6.860240 2.811948 2.737142 4.588554 6.096781 1.804780 0.000000 5.066094 2.576011 4.815978 2.039980 4.862967 5.909077 4.031529 5.496376 2.161631 4.458794 1.102760 3.351578 4.733132 5.895183 6.384203 6.789145 4.514344 4.484623 5.132836 6.508873 3.087491 2.556742 4.514390 5.407322 0.000000 5.555574 3.379249 4.899394 2.134689 5.109946 6.121529 4.607124 5.362597 2.167813 4.182093 1.114556 2.710022 4.588507 6.096757 6.789131 6.860223 5.407314 4.850986 4.724016 6.233047 2.577909 2.410736 4.484495 4.850831 1.804785 0.000000 4.013280 3.600020 2.777717 2.137228 3.806148 3.972644 4.230422 2.845526 2.761358 2.188523 2.627620 1.110994 2.981610 4.744450 4.733119 4.588510 5.132740 4.723918 2.108398 3.541057 2.108390 3.631972 3.087500 2.577894 3.670895 2.811937 0.000000 5.470718 4.741763 3.457085 2.122543 5.474082 5.357881 5.699858 4.074734 3.821795 2.167714 2.912128 1.114863 4.744451 6.473680 5.895162 6.096755 6.508714 6.232905 3.631965 4.577773 3.540926 4.577585 2.556709 2.410691 3.761268 2.736855 1.794120 0.000000 C8H16O4 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 0 160.08319999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:28OOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9172482 0.9171631 0.5031543 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= 5460 NPrTT= 27328 LenC2= 5237 LenP2D= 17792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.15D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.322730847022 -614.341605531270 -0.018874684248 -614.475107111404 -0.133501580134 -614.485783092264 -0.010675980859 -614.490345475391 -0.004562383127 -614.490368506956 -0.000023031565 -614.490370312216 -0.000001805261 -614.490486228977 -0.000115916761 -614.490489678579 -0.000003449602 -614.490489421047 0.000000257532 -614.490489780700 -0.000000359653 -614.490489783951 -0.000000003251 -614.490489784015 -0.000000000064 -614.490489784053 -0.000000000038 -614.490489784 14 6.116381965628e+02 -3.034996740636e+03 1.010905853528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 2818572288 MDV= 2750870981 LenX= 2750870981 LenY= 2750847436 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= 11628 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 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= 5.74D-15 1.15D-09 XBig12= 8.66D+01 1.96D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.74D-15 1.15D-09 XBig12= 1.98D+01 7.01D-01. 84 vectors produced by pass 2 Test12= 5.74D-15 1.15D-09 XBig12= 1.16D-01 4.61D-02. 84 vectors produced by pass 3 Test12= 5.74D-15 1.15D-09 XBig12= 2.13D-05 4.85D-04. 39 vectors produced by pass 4 Test12= 5.74D-15 1.15D-09 XBig12= 6.28D-10 3.14D-06. 3 vectors produced by pass 5 Test12= 5.74D-15 1.15D-09 XBig12= 1.89D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.559 -0.001 110.559 -0.001 0.000 80.138 155.942 -0.002 155.944 0.000 0.000 147.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT819.300S 2017-04-16T20:27:34.000+02:00 -18.75373 -18.75372 -18.75372 -18.75372 -9.94430 -9.94429 -9.94429 -9.94428 -9.94129 -9.94129 -9.94129 -9.94129 -0.93861 -0.92612 -0.92611 -0.91154 -0.71363 -0.67878 -0.67878 -0.63342 -0.58292 -0.54681 -0.54680 -0.50894 -0.45884 -0.45407 -0.44326 -0.44326 -0.42269 -0.40366 -0.40366 -0.39292 -0.37205 -0.37110 -0.36944 -0.36943 -0.33056 -0.33056 -0.32557 -0.31961 -0.27287 -0.25895 -0.25895 -0.24019 -0.19975 -0.19926 -0.19674 -0.19673 0.04605 0.05324 0.07240 0.07240 0.07397 0.08743 0.09284 0.09285 0.10071 0.12165 0.12166 0.12671 0.14750 0.16092 0.16212 0.16213 0.16503 0.18005 0.18006 0.18910 0.19254 0.19674 0.19674 0.19976 0.22209 0.22316 0.22317 0.25050 0.28255 0.29073 0.29123 0.29124 0.31334 0.32872 0.33979 0.33980 0.34080 0.35200 0.35398 0.35459 0.35460 0.39232 0.40345 0.40346 0.43497 0.44875 0.44875 0.48091 0.48093 0.48309 0.49331 0.56606 0.65884 0.75501 0.78298 0.78299 0.81109 0.82469 0.82470 0.86296 0.87308 0.91196 0.91297 0.91298 0.92993 0.94600 0.94602 0.97734 0.99138 1.03032 1.06146 1.06191 1.06193 1.07466 1.08726 1.08727 1.11585 1.12837 1.12838 1.13698 1.16671 1.16672 1.21848 1.30386 1.31361 1.38789 1.38793 1.40603 1.72652 1.73380 1.73385 1.74036 22.44459 22.47447 22.47447 22.52445 22.58243 22.61294 22.61295 22.61747 41.52240 41.53390 41.53391 41.54440 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 O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.238233 -0.238244 -0.238247 -0.238234 -0.239167 -0.294943 -0.294950 -0.239172 -0.239173 -0.294951 -0.294943 -0.239166 0.170944 0.193900 0.243066 0.164441 0.243061 0.164442 0.170950 0.193907 0.170950 0.193907 0.243062 0.164442 0.243065 0.164441 0.170944 0.193901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.238233 -0.238244 -0.238247 -0.238234 0.125677 0.112563 0.112553 0.125686 0.125684 0.112553 0.112563 0.125679 0.00000 7.45089815e-05 3.66537013e-06 2.30519587e+00 1.10559073e+02 -5.69158852e-04 1.10559296e+02 -6.24413155e-04 -9.23979434e-05 8.01375248e+01 -13.4113 -0.0009 -0.0007 0.0002 11.8846 11.9014 18.8320 73.1993 116.4558 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 18.8320 73.1993 116.4558 184.7226 187.9664 187.9906 233.3323 242.0970 242.1116 289.1983 306.2906 328.5108 328.5211 388.4077 450.5046 522.7751 522.7893 565.8119 755.8826 764.0273 764.0422 779.4087 884.0225 888.6986 892.0583 892.0677 997.1877 997.7015 997.7160 1003.9733 1040.3978 1074.3282 1074.3417 1086.4786 1092.8105 1106.7309 1106.7375 1135.0747 1188.9615 1209.3639 1209.3729 1222.0432 1244.8357 1264.8171 1264.8263 1281.0826 1341.6892 1356.6366 1356.6452 1360.1274 1370.6838 1372.5760 1372.5810 1381.4281 1439.0218 1439.9330 1439.9336 1440.3465 1457.4257 1470.7734 1470.7844 1489.9349 2909.5230 2910.2169 2910.2494 2910.5072 2929.8378 2934.9296 2934.9536 2942.6758 2962.7686 2968.3762 2968.4233 2978.3854 3081.9623 3081.9656 3081.9928 3082.1099 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