Gaussian 09 GINC-KIMIK2031 CBGUSER 000167222 EM64L-G09RevD.01 9-Sep-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 184.05999999999995 0 1 AuxInfo=1/0/N:11,9,8,10,12,13,4,2,1,3,5,6,7/CRV:5.3,6.3,11.1,13.1/rA:23OOOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s12;s8;s9;s10;s11;s11;s1;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20853.inp" -scrdir="/scratch/" chk=000167222.chk nprocshared=4 mem=7GB #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 000167222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 8 19 9 20 10 21 11 22 12 13 23 13 9 10 14 11 15 12 16 17 18 13 1.4302 0.972 1.4326 0.9724 1.4178 0.9719 1.4249 0.9725 1.223 1.3389 0.981 1.2143 1.5394 1.5353 1.0967 1.5273 1.0965 1.5212 1.094 1.0937 1.0944 1.5039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 11 13 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 17 5 5 10 6 6 7 1 2 3 4 6 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 13 13 13 19 20 21 22 23 9 10 14 10 14 14 8 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 13 13 7 12 12 108.1484 107.3555 108.4122 107.5081 112.2847 109.4055 108.0336 107.1101 113.9733 109.5429 108.5434 107.3441 108.2357 107.4357 113.9919 110.5585 109.0375 109.4963 107.3828 106.9385 111.83 111.5653 109.4224 108.6633 108.4191 107.2984 112.2344 111.0442 109.0247 125.8516 116.6151 117.5182 127.8773 109.9766 122.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 2 2 2 8 8 8 15 15 15 3 3 8 8 16 16 5 5 10 10 1 1 1 2 2 2 3 3 3 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 8 8 8 9 9 9 10 10 10 11 11 11 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 9 10 14 8 11 15 8 12 16 9 17 18 7 12 2 11 15 2 11 15 2 11 15 3 12 16 3 12 16 3 12 16 4 17 18 4 17 18 4 17 18 5 13 5 13 5 13 6 7 6 7 49.4402 -75.1515 168.0945 179.5941 -56.9428 60.6672 -59.5858 62.0276 179.3881 61.9116 -60.3273 -177.945 -1.2071 -178.4793 176.051 56.1942 -67.0519 -62.8948 177.2485 54.0023 58.9192 -60.9375 175.8164 62.5996 -56.2971 -179.2194 -59.2152 -178.1119 58.9658 178.4205 59.5238 -63.3985 61.991 -178.1168 -55.7992 -178.6558 -58.7636 63.554 -54.5873 65.3049 -172.3776 -30.1789 148.3504 89.9625 -91.5083 -145.9063 32.6229 -0.002 -177.4608 -178.6686 3.8726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4444 LenP2D= 15302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.98D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00305 0.00352 0.00545 0.00564 0.01117 0.01319 0.01371 0.01703 0.02485 0.02868 0.04397 0.04625 0.04711 0.04831 0.05165 0.05416 0.05513 0.05836 0.05943 0.07151 0.07278 0.07571 0.11466 0.13694 0.15358 0.15978 0.16081 0.16268 0.16410 0.17224 0.17485 0.17938 0.19688 0.20008 0.21104 0.22310 0.24660 0.25398 0.25564 0.26473 0.28434 0.29209 0.29850 0.31748 0.33683 0.34202 0.34224 0.34367 0.34414 0.36097 0.40627 0.41115 0.41621 0.43155 0.50772 0.52007 0.52898 0.52993 0.54504 0.56049 0.90870 0.94287 RFO step: Lambda=-2.19286084D-07. 1 2 3 0.00132617 0.00000166 0.00000000 0.00000142 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.76144 1.88398 2.77268 1.88046 2.76265 1.88866 2.79961 1.87217 2.37627 2.61232 1.88349 2.36562 2.91658 2.94822 2.08030 2.90677 2.10416 2.88064 2.09725 2.08935 2.08410 2.89999 1.84756 1.85915 1.87822 1.90916 1.91743 1.93586 1.91195 1.86770 1.91036 1.91174 1.92599 1.86349 1.90876 1.91524 1.95568 1.90172 1.91805 1.85683 1.90021 1.93527 1.99358 1.86842 1.90924 1.90137 1.95793 1.82116 1.94197 1.92516 1.91269 2.10577 2.13096 2.04569 2.16765 1.95345 2.16207 1.33324 -0.77748 -2.86559 -2.78280 -0.66334 1.44184 -2.31179 -0.15562 1.94570 1.37503 -0.78297 -2.85212 0.00661 -3.14022 -3.08511 1.10864 -1.01771 -0.97345 -3.06289 1.09395 1.14033 -0.94911 -3.07546 0.90880 -1.18797 2.97894 -1.21730 2.96912 0.85285 2.96076 0.86399 -1.25228 0.92848 3.09594 -1.06066 2.99123 -1.12450 1.00208 -1.17499 0.99247 3.11905 0.02215 3.12261 2.09449 -1.08824 -2.09515 1.00531 -0.07846 3.05791 3.10490 -0.04191 -0.00014 0.00011 -0.00002 0.00005 -0.00010 -0.00002 -0.00001 0.00004 0.00007 -0.00003 0.00001 0.00001 0.00002 0.00011 0.00002 0.00005 0.00004 0.00008 0.00000 0.00000 0.00001 0.00006 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00033 -0.00003 0.00001 0.00000 -0.00014 0.00009 0.00003 -0.00002 0.00022 0.00010 -0.00003 -0.00008 -0.00002 0.00058 -0.00003 0.00008 -0.00003 -0.00009 -0.00013 0.00000 -0.00003 -0.00027 -0.00001 0.00005 0.00003 -0.00007 -0.00003 0.00006 -0.00010 0.00019 -0.00016 0.00016 -0.00014 0.00004 -0.00004 0.00005 0.00005 -0.00006 -0.00005 -0.00004 0.00007 0.00009 -0.00053 -0.00010 0.00050 -0.00001 -0.00013 -0.00002 0.00013 0.00003 -0.00001 -0.00020 -0.00009 0.00029 -0.00008 -0.00001 0.00009 0.00025 0.00048 0.00059 0.00037 0.00043 0.00038 0.00191 0.00128 0.00200 0.00003 -0.00004 0.00005 0.00014 0.00002 -0.00073 -0.00073 -0.00067 -0.00092 -0.00093 -0.00087 -0.00109 -0.00110 -0.00103 -0.00046 -0.00019 -0.00042 -0.00036 -0.00009 -0.00032 -0.00037 -0.00011 -0.00033 -0.00023 -0.00031 -0.00022 -0.00018 -0.00026 -0.00016 -0.00025 -0.00033 -0.00023 -0.00113 -0.00092 -0.00147 -0.00126 -0.00159 -0.00138 0.00172 0.00159 0.00150 0.00138 -0.00019 0.00016 -0.00013 0.00003 -0.00025 -0.00011 -0.00007 0.00005 -0.00003 -0.00014 0.00000 -0.00001 -0.00001 0.00016 0.00010 0.00009 0.00009 0.00021 -0.00001 -0.00003 0.00003 0.00013 0.00025 -0.00005 0.00000 0.00012 0.00012 0.00004 0.00019 0.00038 0.00011 -0.00032 -0.00040 -0.00002 -0.00009 0.00011 0.00012 0.00006 -0.00017 0.00028 -0.00009 0.00003 -0.00004 -0.00021 0.00003 -0.00004 0.00000 0.00028 -0.00023 0.00007 -0.00004 0.00009 0.00004 -0.00013 0.00018 0.00001 -0.00019 0.00108 0.00080 0.00095 0.00051 0.00059 0.00040 0.00098 0.00106 0.00106 -0.00027 0.00006 -0.00007 -0.00034 -0.00016 -0.00004 0.00000 0.00010 0.00028 0.00033 0.00043 -0.00034 -0.00029 -0.00019 -0.00012 -0.00018 -0.00004 -0.00035 -0.00041 -0.00028 0.00023 0.00017 0.00030 0.00074 0.00054 0.00038 0.00073 0.00054 0.00038 0.00076 0.00057 0.00041 -0.00004 -0.00003 0.00023 0.00024 -0.00004 -0.00003 -0.00357 -0.00339 -0.00358 -0.00340 -0.00052 0.00013 -0.00011 0.00002 -0.00039 -0.00002 -0.00004 0.00004 0.00020 -0.00004 -0.00003 -0.00010 -0.00004 0.00074 0.00007 0.00016 0.00006 0.00012 -0.00013 -0.00002 0.00001 -0.00014 0.00024 0.00000 0.00004 0.00005 0.00010 0.00009 0.00009 0.00057 -0.00005 -0.00016 -0.00053 0.00002 -0.00012 0.00016 0.00017 0.00000 -0.00022 0.00024 -0.00002 0.00013 -0.00057 -0.00031 0.00053 -0.00005 -0.00013 0.00026 -0.00010 0.00010 -0.00005 -0.00011 -0.00005 0.00016 0.00011 0.00000 -0.00011 0.00133 0.00128 0.00154 0.00088 0.00102 0.00078 0.00289 0.00234 0.00306 -0.00024 0.00002 -0.00001 -0.00019 -0.00014 -0.00077 -0.00073 -0.00057 -0.00064 -0.00060 -0.00044 -0.00143 -0.00139 -0.00123 -0.00057 -0.00037 -0.00046 -0.00071 -0.00050 -0.00059 -0.00014 0.00006 -0.00003 0.00050 0.00023 0.00017 0.00055 0.00028 0.00021 0.00051 0.00024 0.00018 -0.00117 -0.00094 -0.00124 -0.00101 -0.00164 -0.00141 -0.00185 -0.00180 -0.00208 -0.00202 2.76092 1.88411 2.77256 1.88048 2.76226 1.88864 2.79957 1.87221 2.37647 2.61228 1.88346 2.36552 2.91654 2.94896 2.08037 2.90693 2.10423 2.88076 2.09712 2.08932 2.08410 2.89985 1.84780 1.85915 1.87826 1.90921 1.91752 1.93595 1.91204 1.86827 1.91030 1.91158 1.92546 1.86351 1.90864 1.91541 1.95585 1.90172 1.91783 1.85707 1.90018 1.93540 1.99301 1.86811 1.90977 1.90133 1.95779 1.82141 1.94187 1.92526 1.91264 2.10566 2.13092 2.04585 2.16776 1.95345 2.16196 1.33457 -0.77620 -2.86405 -2.78193 -0.66232 1.44262 -2.30890 -0.15328 1.94876 1.37479 -0.78296 -2.85214 0.00642 -3.14036 -3.08588 1.10791 -1.01828 -0.97409 -3.06349 1.09351 1.13890 -0.95050 -3.07668 0.90822 -1.18834 2.97848 -1.21800 2.96862 0.85225 2.96062 0.86405 -1.25231 0.92899 3.09617 -1.06050 2.99178 -1.12423 1.00229 -1.17448 0.99271 3.11923 0.02098 3.12167 2.09325 -1.08925 -2.09679 1.00390 -0.08031 3.05611 3.10283 -0.04393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000031 0.008261 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.088740e-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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 8 19 9 20 10 21 11 22 12 13 23 13 9 10 14 11 15 12 16 17 18 13 1.4613 0.997 1.4672 0.9951 1.4619 0.9994 1.4815 0.9907 1.2575 1.3824 0.9967 1.2518 1.5434 1.5601 1.1008 1.5382 1.1135 1.5244 1.1098 1.1056 1.1029 1.5346 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 11 13 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 17 5 5 10 6 6 7 1 2 3 4 6 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 13 13 13 19 20 21 22 23 9 10 14 10 14 14 8 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 13 13 7 12 12 105.8577 106.5214 107.6139 109.3869 109.8605 110.9164 109.5468 107.0115 109.4555 109.5347 110.3512 106.7701 109.364 109.7354 112.0523 108.9605 109.8959 106.3883 108.8738 110.883 114.2236 107.0527 109.3915 108.9408 112.1809 104.3446 111.2668 110.3035 109.5893 120.6517 122.0953 117.2092 124.1973 111.9243 123.8777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 2 2 2 8 8 8 15 15 15 3 3 8 8 16 16 5 5 10 1 1 1 2 2 2 3 3 3 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 8 8 8 9 9 9 10 10 10 11 11 11 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 10 14 8 11 15 8 12 16 9 17 18 7 12 2 11 15 2 11 15 2 11 15 3 12 16 3 12 16 3 12 16 4 17 18 4 17 18 4 17 18 5 13 5 13 5 13 6 7 6 76.3891 -44.5462 -164.1864 -159.4428 -38.0064 82.6115 -132.456 -8.9162 111.4807 78.7831 -44.8611 -163.4147 0.3787 -179.9215 -176.7636 63.5202 -58.3104 -55.7744 -175.4906 62.6788 65.3361 -54.3801 -176.2107 52.0702 -68.0659 170.6807 -69.7459 170.1181 48.8646 169.6393 49.5033 -71.7502 53.1983 177.3842 -60.7716 171.3847 -64.4294 57.4149 -67.3218 56.8641 178.7084 1.2693 178.9124 120.0053 -62.3516 -120.0432 57.6 -4.4956 175.2053 177.8978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.05999999999995 AuxInfo=1/0/N:11,9,8,10,12,13,4,2,1,3,5,6,7/CRV:5.3,6.3,11.1,13.1/rA:23OOOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s12;s8;s9;s10;s11;s11;s1;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651302 0.000000 2.823406 3.531471 0.000000 4.229046 2.803825 5.167940 0.000000 3.108468 5.355476 2.752439 6.979667 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0.00693 0.00504 0.00215 -0.02407 0.00308 -0.01218 0.00852 0.00778 -0.00058 0.01062 0.00040 0.00021 0.00006 -0.00006 0.00002 0.00010 -0.00002 -0.00087 0.00130 0.00007 0.00038 0.00012 0.00016 0.00664 -0.00153 0.00331 0.01110 0.00142 0.00097 -0.00025 -0.01077 0.01972 0.06053 0.04478 0.01456 0.06952 0.01209 0.03929 0.02974 -0.01306 -0.00331 0.02083 0.03419 0.00505 0.01237 -0.02601 -0.02050 0.01416 -0.00609 -0.08711 -0.01961 -0.00878 0.00561 -0.01021 0.00629 -0.00489 0.01778 0.01459 0.00355 -0.00632 -0.04601 0.00076 0.09399 0.03683 0.00606 1.34712 0.06826 0.23694 -0.08299 -0.29673 -0.22997 -0.04242 0.06628 -0.46893 -0.62556 -0.41040 -0.20723 -0.09753 -0.34838 -0.01799 0.07670 0.13224 -0.22667 -0.20348 0.03934 -0.49671 0.34396 -0.29950 0.11859 0.04540 -0.70870 -0.05936 -0.09562 0.03566 -0.01060 -0.05452 0.02118 -0.01566 0.15800 0.23490 0.37159 0.02302 0.14999 0.03472 0.01857 0.06367 -0.12141 0.00570 -0.06722 0.04294 0.09719 -0.00683 -0.45653 0.76262 -0.05163 -0.43425 -0.11568 -0.32363 -0.05353 -1.71570 0.48882 -0.56722 -0.50639 -0.07734 0.02175 0.11780 0.18822 0.47674 -0.38548 0.57812 -0.48207 -0.13023 0.19718 -0.10300 0.09237 -0.05989 0.02139 0.02722 -0.09789 0.03542 -0.12435 0.00586 0.06493 -0.07804 0.37540 0.08951 0.16407 -0.00724 0.03590 -0.05306 -0.04158 -0.00622 0.00154 -0.01044 0.00056 -0.00036 -0.00001 0.00656 -0.00780 -0.01614 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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 1.13230 0.85948 0.94495 0.90646 1.31091 0.98567 1.16561 0.49466 0.19767 0.40493 1.13228 0.85952 0.94060 0.91144 1.12230 1.09571 1.24844 0.33482 0.34275 0.44269 1.13228 0.85950 0.94316 0.90710 1.34274 0.98265 1.14383 0.52188 0.18280 0.39112 1.13230 0.85952 0.94597 0.89431 1.10400 1.16714 1.19195 0.35569 0.36787 0.39076 1.13254 0.85909 0.98520 0.84158 1.24796 1.16009 0.96339 0.35792 0.23883 0.31665 1.13230 0.85938 0.95713 0.86493 1.05608 1.20026 1.21949 0.23864 0.37804 0.44822 1.13249 0.85917 0.97749 0.83499 1.23366 1.12422 1.03905 0.40609 0.21183 0.36358 1.17439 0.81398 0.74620 0.54937 0.88996 0.80973 0.87317 0.04743 0.13245 0.16485 1.17440 0.81402 0.74690 0.53403 0.90170 0.79080 0.88244 0.13573 0.04015 0.12274 1.17431 0.81400 0.74344 0.58148 0.88036 0.85541 0.87034 0.01615 0.12924 0.14884 1.17432 0.81417 0.74510 0.58696 0.74612 0.98885 0.88857 0.05420 0.29255 0.07678 1.17456 0.81370 0.79856 0.35834 0.90590 0.87201 0.71483 0.06775 0.07162 0.13898 1.17450 0.81389 0.81168 0.19354 0.82650 0.92231 0.75510 0.10289 0.13548 0.15869 0.51661 0.19886 0.52118 0.26389 0.50888 0.16934 0.52003 0.27271 0.51577 0.23697 0.49989 0.17249 0.48988 0.14788 0.49530 0.17368 0.49910 0.16109 0.47683 0.13313 -1.2112 1.1667 -0.1697 1.6903 -67.0430 -77.9806 -79.3069 -17.7598 -6.8008 3.3597 7.7339 -3.2037 -4.5301 -17.7598 -6.8008 3.3597 93.3790 25.4814 -5.6485 -10.7423 -13.1634 15.3409 7.2880 -16.5737 -0.5358 9.0947 -2624.4525 -511.4736 -355.9241 -317.8681 -208.4812 -0.0214 7.1595 -10.4478 -8.6819 -515.5306 -460.8885 -141.8459 30.9824 -11.2367 3.0653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.05999999999995 AuxInfo=1/0/N:11,9,8,10,12,13,4,2,1,3,5,6,7/CRV:5.3,6.3,11.1,13.1/rA:23OOOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s12;s8;s9;s10;s11;s11;s1;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722646 0.000000 2.747380 3.513600 0.000000 4.412554 2.798853 5.312515 0.000000 3.663411 5.230378 2.655677 7.295356 0.000000 4.843792 5.941720 4.845398 8.061812 2.729088 0.000000 4.124961 4.041489 4.376982 6.175708 3.582552 2.328800 0.000000 1.461292 2.416940 2.420392 3.837443 3.550364 4.449657 3.171010 0.000000 2.475429 1.467238 2.975779 2.457685 4.848266 5.859475 4.258006 1.543386 0.000000 2.468791 2.827523 1.461933 4.980043 2.420623 3.808856 2.946864 1.560132 2.533784 0.000000 3.023846 2.452644 4.390411 1.481489 6.089281 6.794665 5.066967 2.555535 1.538195 3.917964 0.000000 3.090565 4.171762 2.429553 6.327331 1.257470 2.418715 2.462479 2.590225 3.914636 1.524367 5.129632 0.000000 3.875791 4.560263 3.851741 6.734013 2.446811 1.382380 1.251833 3.209317 4.537957 2.611124 5.521687 1.534608 0.000000 2.070872 2.699067 3.380616 4.073154 3.897485 4.059331 2.481775 1.100847 2.174889 2.200103 2.753390 2.780477 2.827685 0.000000 2.711384 2.120369 2.634304 2.771078 4.961988 6.439054 5.086848 2.176837 1.113475 2.780400 2.184400 4.247038 5.167160 3.087613 0.000000 3.397650 2.317531 2.127357 4.902738 3.133835 4.133753 2.876422 2.163612 2.640146 1.109818 4.076733 2.163053 2.856408 2.578945 2.976086 0.000000 2.755439 3.422178 4.578201 2.157318 6.229075 7.085857 5.617723 2.859955 2.195947 4.303720 1.105634 5.411553 5.911550 3.154976 2.520374 4.706399 0.000000 3.382544 2.717194 4.976889 2.054433 6.286488 6.531026 4.649091 2.788220 2.181656 4.202229 1.102857 5.215361 5.293462 2.529596 3.101706 4.290767 1.804539 0.000000 0.996958 3.999188 2.198022 4.753700 3.492107 5.210973 4.717303 1.981278 2.750875 2.481871 3.522067 3.186782 4.294071 2.862994 2.582232 3.469023 3.212641 4.099637 0.000000 4.431247 0.995094 4.364153 2.232583 6.216533 6.884438 4.883896 3.248733 1.993337 3.804513 2.437826 5.164303 5.502332 3.470484 2.504437 3.285188 3.486069 2.716386 4.711918 0.000000 3.255481 4.441681 0.999433 6.293398 2.053871 4.595766 4.620406 3.151592 3.932044 2.005088 5.310325 2.317180 3.846331 4.000042 3.612849 2.715043 5.422106 5.844819 2.639628 5.324349 0.000000 4.612527 3.308144 5.338515 0.990711 7.544628 8.604313 6.855079 4.224381 2.792052 5.276834 2.037334 6.691058 7.285557 4.666041 2.704602 5.271262 2.351191 2.875813 4.768948 2.776786 6.312203 0.000000 5.509575 6.376965 5.714193 8.453943 3.720487 0.996698 2.426564 5.042630 6.399135 4.559077 7.211524 3.291938 1.959734 4.465976 7.091063 4.760834 7.552182 6.805329 5.991066 7.268030 5.539341 9.080046 0.000000 1.3777540 0.4179805 0.3751983 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4469 LenP2D= 15324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.10D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -759.925524169417 -760.029656142155 -0.104131972737 -760.176216025248 -0.146559883093 -759.552575869249 0.623640155999 -760.187431069434 -0.634855200185 -760.256137763809 -0.068706694375 -760.257456999195 -0.001319235386 -760.257539906290 -0.000082907095 -760.257553223015 -0.000013316725 -760.257557979150 -0.000004756136 -760.257753857652 -0.000195878502 -760.257754080447 -0.000000222794 -760.257754000613 0.000000079834 -760.257754101213 -0.000000100600 -760.257754104693 -0.000000003480 -760.257754104875 -0.000000000181 -760.257754104987 -0.000000000112 -760.257754105009 -0.000000000023 -760.257754105 18 7.581372681156e+02 -3.528339409786e+03 1.139592037055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76517075e-01 4.59028096e-01 -6.67489653e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005032830 0.007178003 -0.025414062 0.019736105 -0.015547766 0.006862755 -0.012933774 0.007616079 0.030283998 -0.023690182 -0.020276933 0.007869773 0.001621426 0.050955409 -0.000984195 0.028518911 0.007419309 -0.009938053 -0.013589135 -0.061477564 0.006117157 -0.003508012 -0.019403455 0.000935701 0.007956927 -0.007219260 -0.005726788 0.006266227 -0.010174281 0.003143000 0.016108386 0.009980378 -0.014475413 -0.003198808 -0.023861728 0.000230271 -0.013197896 0.030606914 -0.000471730 -0.002032467 -0.002661275 -0.004242833 0.000708508 0.016349925 0.004638914 -0.003224780 -0.004969367 0.000299184 0.006552198 0.007402344 -0.008395803 0.000465700 -0.004534632 -0.001188192 -0.007614150 0.016683925 0.004891292 -0.016260051 -0.006602224 0.004986167 0.007365901 0.018826249 -0.006418413 -0.008586829 0.013621973 0.009873982 0.007502966 -0.009912022 -0.002876710 0.061477564 0.015371406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.292157281548 -760.292215938915 -0.000058657367 -760.292213160812 0.000002778104 -760.292216905692 -0.000003744880 -760.292217019337 -0.000000113645 -760.292217080252 -0.000000060915 -760.292217084300 -0.000000004048 -760.292217084757 -0.000000000458 -760.292217084770 -0.000000000013 -760.292217084779 -0.000000000008 -760.292217085 10 7.570670790771e+02 -3.510836655471e+03 1.131693421422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.845360 -18.815267 -18.806838 -18.786634 -18.782184 -18.773032 -18.762762 -10.074697 -10.038501 -9.983037 -9.973276 -9.960542 -9.955970 -1.056942 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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 -18.84536 -18.81527 -18.80684 -18.78663 -18.78218 -18.77303 -18.76276 -10.07470 -10.03850 -9.98304 -9.97328 -9.96054 -9.95597 -1.05694 -1.01197 -0.97622 -0.96369 -0.95190 -0.93611 -0.92470 -0.73024 -0.69488 -0.65579 -0.61041 -0.55463 -0.55077 -0.49632 -0.48414 -0.46856 -0.45611 -0.45022 -0.44487 -0.43270 -0.42424 -0.41654 -0.40082 -0.37544 -0.36717 -0.36486 -0.35623 -0.31936 -0.31030 -0.30080 -0.29502 -0.29293 -0.29103 -0.25896 -0.25562 -0.24495 -0.23012 -0.22238 -0.15286 -0.03241 0.00624 0.01202 0.02612 0.05813 0.08787 0.09195 0.10020 0.10989 0.11586 0.12257 0.12879 0.13735 0.14755 0.15731 0.17440 0.18630 0.20807 0.20980 0.22619 0.23543 0.24020 0.26216 0.27983 0.29697 0.30508 0.32052 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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 1.13235 0.85946 0.94523 0.91701 1.34607 0.96514 1.12753 0.54514 0.20978 0.39130 1.13233 0.85950 0.94084 0.92589 1.11497 1.10468 1.22260 0.36812 0.35164 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0.46795 0.15463 0.48745 0.16429 0.46934 0.13639 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 O O O O O O O C C C C C C H H H H H H H H H H -0.438998 -0.475058 -0.476200 -0.449744 -0.163023 -0.370625 -0.194650 -0.132417 -0.066165 -0.178926 -0.392585 0.096273 0.124504 0.284861 0.220763 0.304477 0.232337 0.234819 0.349968 0.370432 0.377422 0.348266 0.394267 0.00000 -1.21027901e-01 1.48337874e-01 -5.98390258e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3076 0.3770 -0.1521 0.5098 -66.0765 -77.6427 -77.9267 -15.2386 -4.2338 2.9255 7.8054 -3.7607 -4.0447 -15.2386 -4.2338 2.9255 16.1799 10.5779 -0.5982 17.3067 -11.6602 -2.4227 21.6661 -14.1274 0.5760 13.4779 -2368.9673 -561.7390 -382.4799 -397.6751 -181.3770 -47.0231 -45.1870 -9.3474 -35.9413 -507.4031 -447.1220 -155.3968 1.4738 -15.6509 -12.0807 0 -760.2922171 4.071E-9 5.987E-5 5.8031451,-2.796,-3.0071451,-11.3295194,-3.147714,2.1750368 C01 [X(C6H10O7)] -0.1210279 0.1483379 -0.059839 @ -0.000056309 -0.000194266 0.000045566 0.000023270 0.000035670 -0.000016343 0.000067711 -0.000101334 -0.000001971 0.000034771 -0.000008283 -0.000006227 0.000032372 0.000052772 0.000010722 -0.000046313 0.000000682 0.000005703 -0.000009743 -0.000011687 0.000006438 -0.000073779 0.000172618 -0.000211064 0.000063350 -0.000058647 0.000034561 0.000025406 0.000117287 0.000148433 -0.000080016 -0.000031297 -0.000005858 0.000013878 -0.000032963 0.000014732 0.000069979 -0.000028458 -0.000067973 0.000034457 -0.000049062 0.000044680 -0.000017331 0.000041610 0.000005551 -0.000051343 -0.000018280 -0.000031981 0.000013290 0.000016701 0.000008722 0.000004149 0.000005422 -0.000018403 0.000036256 0.000098184 0.000070600 -0.000040459 -0.000036588 -0.000021615 -0.000023528 0.000000886 -0.000015226 -0.000029999 0.000038295 0.000011855 0.000009930 -0.000009262 -0.000010901 184.05999999999995 AuxInfo=1/0/N:11,9,8,10,12,13,4,2,1,3,5,6,7/CRV:5.3,6.3,11.1,13.1/rA:23OOOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s12;s8;s9;s10;s11;s11;s1;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000167222 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H10O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.05999999999995 0 1 AuxInfo=1/0/N:11,9,8,10,12,13,4,2,1,3,5,6,7/CRV:5.3,6.3,11.1,13.1/rA:23OOOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s12;s8;s9;s10;s11;s11;s1;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21590.inp" -scrdir="/scratch/" chk=000167222-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 000167222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000277 0.000083 0.030668 0.013127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.256843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.7839624496 150 352 150 51 51 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 23 23 23 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 0 184.05999999999995 AuxInfo=1/0/N:11,9,8,10,12,13,4,2,1,3,5,6,7/CRV:5.3,6.3,11.1,13.1/rA:23OOOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s12;s8;s9;s10;s11;s11;s1;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722646 0.000000 2.747380 3.513600 0.000000 4.412554 2.798853 5.312515 0.000000 3.663412 5.230378 2.655677 7.295357 0.000000 4.843792 5.941720 4.845398 8.061812 2.729088 0.000000 4.124961 4.041489 4.376982 6.175708 3.582552 2.328799 0.000000 1.461292 2.416941 2.420392 3.837444 3.550364 4.449657 3.171010 0.000000 2.475429 1.467237 2.975779 2.457686 4.848266 5.859474 4.258005 1.543386 0.000000 2.468790 2.827524 1.461933 4.980044 2.420622 3.808856 2.946864 1.560133 2.533784 0.000000 3.023845 2.452644 4.390412 1.481489 6.089281 6.794665 5.066967 2.555535 1.538196 3.917964 0.000000 3.090565 4.171762 2.429553 6.327332 1.257470 2.418716 2.462479 2.590225 3.914636 1.524367 5.129632 0.000000 3.875791 4.560263 3.851741 6.734013 2.446811 1.382380 1.251833 3.209317 4.537957 2.611124 5.521687 1.534608 0.000000 2.070872 2.699067 3.380616 4.073154 3.897485 4.059331 2.481774 1.100848 2.174889 2.200104 2.753390 2.780477 2.827685 0.000000 2.711383 2.120368 2.634305 2.771078 4.961988 6.439053 5.086848 2.176837 1.113475 2.780400 2.184400 4.247037 5.167160 3.087613 0.000000 3.397649 2.317531 2.127357 4.902738 3.133834 4.133753 2.876422 2.163611 2.640146 1.109818 4.076734 2.163052 2.856407 2.578945 2.976086 0.000000 2.755438 3.422178 4.578201 2.157318 6.229075 7.085857 5.617723 2.859955 2.195948 4.303720 1.105634 5.411553 5.911550 3.154977 2.520374 4.706400 0.000000 3.382544 2.717194 4.976889 2.054433 6.286488 6.531025 4.649090 2.788220 2.181656 4.202229 1.102857 5.215361 5.293462 2.529596 3.101705 4.290767 1.804539 0.000000 0.996958 3.999187 2.198021 4.753699 3.492107 5.210973 4.717303 1.981277 2.750875 2.481871 3.522067 3.186782 4.294071 2.862994 2.582231 3.469022 3.212641 4.099637 0.000000 4.431247 0.995094 4.364153 2.232583 6.216533 6.884437 4.883896 3.248733 1.993337 3.804514 2.437826 5.164303 5.502332 3.470484 2.504437 3.285188 3.486069 2.716385 4.711918 0.000000 3.255482 4.441681 0.999433 6.293399 2.053871 4.595766 4.620405 3.151592 3.932044 2.005088 5.310325 2.317179 3.846331 4.000042 3.612850 2.715043 5.422107 5.844819 2.639628 5.324350 0.000000 4.612526 3.308143 5.338515 0.990711 7.544628 8.604313 6.855078 4.224380 2.792052 5.276834 2.037333 6.691058 7.285556 4.666040 2.704602 5.271262 2.351190 2.875812 4.768947 2.776786 6.312203 0.000000 5.509576 6.376965 5.714193 8.453944 3.720487 0.996697 2.426565 5.042630 6.399135 4.559077 7.211524 3.291939 1.959734 4.465976 7.091063 4.760834 7.552183 6.805329 5.991067 7.268030 5.539341 9.080046 0.000000 C6H10O7 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 0 184.05999999999995 AuxInfo=1/0/N:11,9,8,10,12,13,4,2,1,3,5,6,7/CRV:5.3,6.3,11.1,13.1/rA:23OOOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s12;s8;s9;s10;s11;s11;s1;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3777540 0.4179805 0.3751983 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= 4851 NPrTT= 25056 LenC2= 4469 LenP2D= 15324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.10D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -759.965613931556 -759.978625911290 -0.013011979733 -759.990594355158 -0.011968443868 -758.010760809300 1.979833545857 -760.145278565972 -2.134517756672 -760.087627287503 0.057651278470 -760.247724013509 -0.160096726006 -760.268352139672 -0.020628126163 -760.291018382646 -0.022666242974 -760.292029293018 -0.001010910372 -760.292107336324 -0.000078043305 -760.292113263636 -0.000005927312 -760.292211858739 -0.000098595103 -760.292211609984 0.000000248755 -760.292212113510 -0.000000503525 -760.292212118222 -0.000000004713 -760.292212169156 -0.000000050934 -760.292212171339 -0.000000002183 -760.292212171857 -0.000000000518 -760.292212171908 -0.000000000051 -760.292212171904 0.000000000004 -760.292212172 21 7.570671554458e+02 -3.510836778535e+03 1.131693448467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.01D-15 1.39D-09 XBig12= 2.18D+02 6.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.01D-15 1.39D-09 XBig12= 1.18D+02 2.60D+00. 69 vectors produced by pass 2 Test12= 7.01D-15 1.39D-09 XBig12= 1.77D-01 3.92D-02. 69 vectors produced by pass 3 Test12= 7.01D-15 1.39D-09 XBig12= 1.45D-04 9.75D-04. 53 vectors produced by pass 4 Test12= 7.01D-15 1.39D-09 XBig12= 2.67D-08 1.59D-05. 7 vectors produced by pass 5 Test12= 7.01D-15 1.39D-09 XBig12= 1.96D-12 1.40D-07. 1 vectors produced by pass 6 Test12= 7.01D-15 1.39D-09 XBig12= 6.03D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.553 -2.459 89.109 -4.235 1.248 66.053 198.074 -30.255 172.092 -16.890 10.863 110.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT875.500S Sat Sep 9 20:18:34 2017 -18.84536 -18.81527 -18.80684 -18.78664 -18.78218 -18.77303 -18.76276 -10.07470 -10.03850 -9.98304 -9.97327 -9.96054 -9.95597 -1.05694 -1.01197 -0.97622 -0.96369 -0.95190 -0.93611 -0.92470 -0.73024 -0.69488 -0.65579 -0.61041 -0.55462 -0.55077 -0.49633 -0.48414 -0.46856 -0.45611 -0.45022 -0.44486 -0.43270 -0.42424 -0.41655 -0.40082 -0.37544 -0.36717 -0.36486 -0.35623 -0.31936 -0.31030 -0.30080 -0.29502 -0.29293 -0.29103 -0.25897 -0.25562 -0.24495 -0.23012 -0.22238 -0.15287 -0.03241 0.00624 0.01202 0.02612 0.05814 0.08788 0.09194 0.10020 0.10990 0.11587 0.12257 0.12879 0.13736 0.14755 0.15731 0.17439 0.18630 0.20807 0.20979 0.22619 0.23543 0.24021 0.26215 0.27983 0.29697 0.30510 0.32051 0.34259 0.35769 0.36793 0.37509 0.37567 0.39686 0.40992 0.43070 0.44819 0.45189 0.46306 0.48588 0.49163 0.55586 0.57938 0.59299 0.61635 0.62566 0.63638 0.65018 0.65764 0.68324 0.70738 0.71636 0.75594 0.76546 0.78244 0.78886 0.79584 0.82361 0.82543 0.84080 0.84974 0.89268 0.90297 0.93077 0.93434 0.93963 0.96050 0.98318 1.00169 1.00728 1.04365 1.04568 1.09006 1.12885 1.13569 1.15976 1.23183 1.25634 1.37595 1.55532 1.58446 1.60564 1.66183 1.69391 1.70958 1.73576 22.30683 22.45745 22.50485 22.55865 22.59175 22.62532 41.42027 41.45206 41.46537 41.49466 41.49811 41.50797 41.52695 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 O O O O O O O C C C C C C H H H H H H H H H H -0.438975 -0.475100 -0.476227 -0.449748 -0.163017 -0.370619 -0.194634 -0.132460 -0.066033 -0.178753 -0.392601 0.096284 0.124457 0.284813 0.220714 0.304371 0.232333 0.234829 0.349979 0.370428 0.377429 0.348262 0.394266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O O C C C C C C -0.088996 -0.104672 -0.098798 -0.101486 -0.163017 0.023648 -0.194634 0.152353 0.154681 0.125618 0.074562 0.096284 0.124457 0.00000 1.14600025e-01 1.24766422e-01 1.07414097e-01 1.20552556e+02 -2.45854163e+00 8.91093323e+01 -4.23507970e+00 1.24818176e+00 6.60534812e+01 -10.5400 -5.5731 -0.0010 -0.0008 -0.0003 4.4973 27.6701 43.5021 52.2392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6587 43.4466 52.2188 77.8047 103.1399 110.3256 141.8252 205.7697 235.6621 259.6314 282.0820 303.2140 333.0291 358.5533 371.0599 423.7555 439.8844 467.4575 516.0072 519.9590 564.5556 576.4400 620.8131 627.6352 673.7926 742.5795 836.0961 857.6556 891.6297 940.4148 966.8137 1007.2112 1020.2652 1042.9489 1048.5118 1081.0717 1129.7731 1133.6715 1186.4819 1220.2098 1238.3458 1285.2403 1290.7990 1304.6637 1318.7644 1327.2117 1348.8208 1356.3607 1367.3385 1397.9649 1453.0742 1603.7725 1623.3246 2947.8322 2986.1124 3015.4983 3091.4811 3098.4545 3426.1990 3472.8408 3499.0085 3506.6288 3564.8643 9.5308 7.1060 5.6808 8.1815 3.1941 6.0212 8.3538 6.5647 5.5370 5.8667 6.0722 1.1346 4.1465 5.6629 4.0717 3.2038 2.2880 1.8141 4.9227 1.1736 2.5099 1.3016 2.5903 2.0083 3.6116 4.2455 6.6517 2.6772 4.4166 4.8659 4.6874 3.2335 1.9349 4.1215 2.2841 3.3175 1.5877 1.4352 1.3853 1.3140 1.2063 1.3286 1.3170 1.2842 2.1138 1.2634 1.3971 1.2852 1.2108 1.6005 1.0810 10.7251 10.2796 1.0835 1.0816 1.0598 1.0899 1.1030 1.0644 1.0642 1.0651 1.0644 1.0664 0.0043 0.0079 0.0091 0.0292 0.0200 0.0432 0.0990 0.1638 0.1812 0.2330 0.2847 0.0615 0.2710 0.4289 0.3303 0.3390 0.2608 0.2336 0.7723 0.1869 0.4713 0.2548 0.5882 0.4661 0.9661 1.3793 2.7396 1.1603 2.0688 2.5355 2.5815 1.9327 1.1867 2.6414 1.4795 2.2844 1.1940 1.0868 1.1490 1.1527 1.0899 1.2931 1.2928 1.2879 2.1659 1.3112 1.4976 1.3930 1.3338 1.8429 1.3448 16.2531 15.9601 5.5474 5.6825 5.6782 6.1374 6.2392 7.3617 7.5619 7.6831 7.7112 7.9847 1.9762 2.5132 2.9826 1.2431 5.1702 6.4429 2.1831 0.6963 5.4996 20.8872 21.5565 91.6569 37.2093 15.0030 14.8251 8.9579 91.1793 37.9791 1.5559 177.4102 64.7090 117.5347 129.9133 91.5751 58.1417 47.3146 10.6594 1.9267 56.5618 147.1479 97.4356 219.7889 12.9525 120.1676 61.3418 0.9645 3.2137 87.3130 11.9786 62.0556 5.8587 44.6899 74.9145 11.1629 25.8746 3.9662 44.5992 75.4350 18.5074 6.1957 6.5056 139.2405 154.9565 40.4036 26.8924 26.4157 1.4607 26.3037 37.5633 16.5303 29.2116 52.3398 10.5659 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.10 -0.09 -0.02 0.07 0.03 0.00 0.03 -0.02 -0.05 0.00 0.05 0.12 0.00 0.01 -0.11 0.17 0.04 0.53 -0.12 0.01 -0.42 -0.03 -0.04 -0.05 0.00 0.00 0.02 0.00 -0.01 -0.07 -0.04 0.00 0.05 0.00 0.01 -0.06 0.00 0.02 -0.01 -0.03 -0.06 -0.10 -0.01 0.01 0.06 -0.01 -0.01 -0.07 -0.10 -0.03 0.08 -0.03 -0.02 0.01 -0.09 -0.08 0.03 0.09 0.06 0.03 0.03 -0.01 -0.11 -0.02 0.06 0.17 0.17 0.04 0.53 -0.09 -0.29 0.03 0.12 0.04 -0.06 0.10 -0.12 -0.03 0.11 0.30 0.01 0.08 0.06 -0.01 -0.14 0.16 -0.03 -0.16 -0.02 0.18 0.00 -0.16 -0.06 0.02 -0.01 -0.02 0.01 -0.11 -0.04 0.06 0.05 -0.03 0.00 0.00 0.00 -0.11 0.04 0.06 0.04 -0.21 -0.18 -0.08 0.03 0.04 -0.05 -0.11 -0.05 -0.06 -0.01 0.03 0.19 -0.01 -0.13 -0.05 -0.26 0.13 0.16 0.20 -0.08 0.12 -0.07 -0.06 -0.03 0.38 0.09 -0.21 0.19 0.03 -0.06 -0.04 0.03 0.04 0.32 -0.12 0.00 0.02 0.02 -0.04 -0.14 0.01 -0.06 -0.03 -0.23 0.04 0.00 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