Gaussian 09 GINC-KIMIK2123 CBGUSER 000087346 EM64L-G09RevD.01 15-Jun-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 136.0618 0 1 AuxInfo=1/0/N:8,10,6,7,9,5,1,2,4,3/E:(3,4)(7,8)/CRV:5.3,9.1/rA:22OOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13300.inp" -scrdir="/scratch/" chk=000087346.chk nprocshared=8 mem=31GB #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 000087346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 10 10 10 6 18 7 19 9 10 9 6 7 8 9 11 12 13 14 15 16 17 20 21 22 1.423 0.9724 1.4237 0.9724 1.3666 1.4311 1.2253 1.5428 1.5472 1.539 1.5373 1.0959 1.0956 1.096 1.0956 1.0958 1.0958 1.096 1.0932 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 6 6 6 7 7 8 1 1 1 5 5 11 2 2 2 5 5 13 5 5 5 15 15 16 3 3 4 3 3 3 20 20 21 1 2 3 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 10 10 10 10 10 10 18 19 10 7 8 9 8 9 9 5 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 4 5 5 20 21 22 21 22 22 107.052 107.0522 115.7111 109.6201 109.5768 108.7066 109.872 109.7925 109.2527 110.6981 108.0055 107.9384 110.5869 111.5037 107.9777 111.9258 107.7618 107.7535 110.2441 111.2084 107.7804 111.0435 111.7658 111.5137 107.791 107.7492 106.7565 124.9747 110.6079 124.4116 108.0985 110.2398 110.2366 108.7272 108.7221 110.748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 10 10 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 11 12 5 13 14 4 5 20 21 22 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 3 4 3 4 3 4 179.5598 58.3582 -58.1511 -179.5356 -58.1625 57.8935 -0.0025 179.1523 179.9974 61.2788 -61.2921 179.7713 -60.5657 59.5902 -59.579 60.0839 -179.7602 59.7552 179.4181 -60.426 179.6401 59.7096 -59.7778 59.1697 -60.7608 179.7518 -61.009 179.0605 59.5731 -60.3182 60.088 179.4994 60.1784 -179.4154 -60.004 -179.3159 -58.9096 60.5017 61.3064 -119.533 -58.6026 120.5579 -179.1569 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3461 LenP2D= 12306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00230 0.00250 0.00393 0.00470 0.01280 0.01383 0.02130 0.04325 0.04634 0.05080 0.05474 0.05543 0.05562 0.05640 0.05704 0.05926 0.06002 0.10100 0.10729 0.10932 0.12192 0.13443 0.13562 0.13645 0.15048 0.15421 0.15763 0.16001 0.16015 0.16028 0.16086 0.16478 0.17252 0.21747 0.22543 0.22748 0.25065 0.26884 0.27981 0.28314 0.28868 0.28959 0.33605 0.34136 0.34143 0.34151 0.34208 0.34226 0.34328 0.34349 0.34437 0.35228 0.37204 0.41991 0.43732 0.49083 0.52551 0.52907 0.86705 RFO step: Lambda=-1.38146883D-07. 1 2 0.00064356 0.00000030 0.00000026 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.77543 1.86875 2.77565 1.86871 2.65552 2.79744 2.35321 2.92787 2.92790 2.91569 2.91450 2.10185 2.09614 2.10177 2.09618 2.09051 2.08021 2.08028 2.07788 2.08461 2.08459 1.91276 1.91275 2.01000 1.87590 1.94016 1.89838 1.93917 1.89822 1.91093 1.86980 1.93300 1.93568 1.89995 1.91354 1.91114 1.86958 1.93275 1.93551 1.89974 1.91408 1.91143 1.91630 1.92403 1.92280 1.89867 1.89910 1.90254 2.13769 1.92704 2.21846 1.83299 1.92325 1.92288 1.94019 1.94044 1.90348 -3.03212 1.18131 -0.94440 3.02706 -1.18689 0.93892 -0.00155 3.13955 -3.13889 1.05334 -1.04782 3.08900 -1.10313 0.98714 -1.06860 1.02246 3.11272 1.03668 3.12773 -1.06519 -3.08318 1.10948 -0.98134 1.07381 -1.01672 -3.10754 -1.03074 -3.12127 1.07110 -1.03896 1.05254 -3.13021 1.04934 3.14083 -1.04192 -3.13681 -1.04532 1.05511 1.01976 -2.12234 -1.01834 2.12274 -3.14023 0.00085 -0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00006 0.00015 0.00006 0.00006 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00008 0.00010 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00013 0.00004 -0.00013 0.00004 -0.00017 -0.00030 0.00019 0.00011 0.00007 -0.00002 -0.00002 0.00000 -0.00006 0.00001 -0.00006 -0.00002 -0.00004 -0.00006 -0.00005 0.00002 0.00002 -0.00005 0.00000 0.00011 0.00000 0.00009 -0.00015 0.00014 -0.00017 0.00007 0.00001 0.00003 0.00002 -0.00003 -0.00012 0.00007 0.00004 0.00003 0.00003 -0.00001 -0.00010 0.00002 0.00005 -0.00020 -0.00019 0.00008 0.00004 0.00022 -0.00011 0.00020 -0.00009 0.00013 0.00004 0.00008 0.00006 0.00005 -0.00034 -0.00082 -0.00081 -0.00094 0.00097 0.00099 0.00105 -0.00007 0.00032 -0.00003 -0.00020 0.00015 -0.00108 -0.00105 -0.00105 -0.00085 -0.00083 -0.00082 -0.00081 -0.00078 -0.00078 0.00092 0.00088 0.00093 0.00073 0.00069 0.00073 0.00066 0.00062 0.00067 -0.00039 -0.00039 -0.00036 -0.00024 -0.00024 -0.00021 -0.00031 -0.00031 -0.00028 0.00030 0.00071 0.00047 0.00088 0.00036 0.00077 0.00006 -0.00002 0.00009 -0.00002 -0.00005 -0.00003 0.00007 0.00017 0.00017 -0.00010 -0.00003 -0.00007 -0.00005 -0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00012 0.00014 -0.00003 0.00000 -0.00015 0.00015 -0.00015 0.00011 0.00005 0.00001 -0.00019 0.00002 0.00003 -0.00003 0.00015 0.00007 -0.00012 0.00001 0.00000 -0.00007 0.00011 -0.00004 -0.00002 0.00001 0.00005 0.00002 -0.00002 -0.00019 0.00023 -0.00004 0.00005 -0.00003 -0.00004 0.00008 0.00008 -0.00015 0.00055 0.00061 0.00053 -0.00007 -0.00009 -0.00004 -0.00001 -0.00007 0.00005 -0.00006 0.00016 0.00064 0.00045 0.00063 0.00037 0.00017 0.00035 0.00044 0.00024 0.00042 -0.00059 -0.00049 -0.00058 -0.00032 -0.00021 -0.00030 -0.00036 -0.00026 -0.00035 -0.00018 -0.00015 -0.00019 -0.00038 -0.00035 -0.00039 -0.00030 -0.00028 -0.00031 0.00054 0.00048 0.00040 0.00034 0.00048 0.00042 -0.00007 0.00002 -0.00004 0.00003 -0.00022 -0.00033 0.00025 0.00028 0.00024 -0.00011 -0.00005 -0.00007 -0.00011 -0.00005 -0.00010 -0.00001 -0.00004 -0.00007 -0.00007 0.00004 0.00004 0.00007 0.00014 0.00009 0.00000 -0.00006 0.00000 -0.00001 -0.00006 0.00013 0.00002 -0.00016 0.00005 0.00000 -0.00014 0.00022 0.00011 -0.00010 0.00004 -0.00002 -0.00016 0.00012 0.00001 -0.00022 -0.00018 0.00013 0.00006 0.00020 -0.00030 0.00043 -0.00013 0.00017 0.00001 0.00005 0.00014 0.00014 -0.00049 -0.00027 -0.00020 -0.00040 0.00090 0.00090 0.00101 -0.00008 0.00025 0.00002 -0.00026 0.00030 -0.00044 -0.00061 -0.00042 -0.00048 -0.00066 -0.00047 -0.00037 -0.00054 -0.00035 0.00033 0.00039 0.00035 0.00041 0.00047 0.00043 0.00030 0.00036 0.00032 -0.00057 -0.00054 -0.00055 -0.00062 -0.00059 -0.00059 -0.00062 -0.00058 -0.00059 0.00084 0.00119 0.00087 0.00122 0.00084 0.00119 2.77536 1.86877 2.77561 1.86874 2.65530 2.79710 2.35346 2.92815 2.92814 2.91558 2.91445 2.10178 2.09602 2.10171 2.09609 2.09050 2.08017 2.08021 2.07781 2.08465 2.08463 1.91283 1.91289 2.01009 1.87589 1.94010 1.89838 1.93917 1.89816 1.91105 1.86982 1.93284 1.93572 1.89995 1.91340 1.91136 1.86969 1.93265 1.93555 1.89972 1.91391 1.91156 1.91631 1.92381 1.92262 1.89880 1.89916 1.90274 2.13739 1.92746 2.21833 1.83316 1.92327 1.92293 1.94034 1.94058 1.90300 -3.03239 1.18112 -0.94480 3.02796 -1.18599 0.93993 -0.00163 3.13981 -3.13887 1.05308 -1.04752 3.08857 -1.10374 0.98671 -1.06908 1.02180 3.11225 1.03631 3.12719 -1.06554 -3.08285 1.10987 -0.98099 1.07422 -1.01625 -3.10711 -1.03045 -3.12091 1.07141 -1.03953 1.05200 -3.13076 1.04872 3.14025 -1.04251 -3.13743 -1.04590 1.05452 1.02060 -2.12116 -1.01747 2.12396 -3.13939 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000027 0.002405 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.740893e-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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 10 10 10 6 18 7 19 9 10 9 6 7 8 9 11 12 13 14 15 16 17 20 21 22 1.4687 0.9889 1.4688 0.9889 1.4052 1.4803 1.2453 1.5494 1.5494 1.5429 1.5423 1.1123 1.1092 1.1122 1.1093 1.1063 1.1008 1.1008 1.0996 1.1031 1.1031 -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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 9 6 6 6 7 7 8 1 1 1 5 5 11 2 2 2 5 5 13 5 5 5 15 15 16 3 3 4 3 3 3 20 20 21 1 2 3 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 10 10 10 10 10 10 18 19 10 7 8 9 8 9 9 5 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 4 5 5 20 21 22 21 22 22 109.5932 109.5925 115.1646 107.4809 111.1631 108.7692 111.1065 108.76 109.4881 107.1314 110.7525 110.9062 108.8588 109.638 109.5004 107.1191 110.7386 110.8967 108.8472 109.6685 109.5171 109.7961 110.2387 110.1681 108.7856 108.8103 109.0076 122.4809 110.411 127.1081 105.0223 110.1943 110.1728 111.1649 111.1792 109.0615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 19 19 19 10 10 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 5 11 12 5 13 14 4 5 20 21 22 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 3 4 3 4 3 -173.7276 67.6843 -54.1101 173.4375 -68.0035 53.796 -0.0889 179.8832 -179.8449 60.3517 -60.0358 176.9869 -63.2046 56.5588 -61.2261 58.5824 178.3458 59.3972 179.2057 -61.0309 -176.653 63.5685 -56.2264 61.5247 -58.2538 -178.0487 -59.0573 -178.8358 61.3693 -59.5279 60.3059 -179.348 60.1227 179.9565 -59.6975 -179.7262 -59.8925 60.4536 58.4281 -121.6014 -58.3465 121.624 -179.9217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:8,10,6,7,9,5,1,2,4,3/E:(3,4)(7,8)/CRV:5.3,9.1/rA:22OOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.899157 0.000000 3.418869 3.436957 0.000000 3.488165 3.568541 2.299731 0.000000 2.440765 2.462873 2.389547 2.448196 0.000000 1.423037 3.799821 2.879697 3.469430 1.542830 0.000000 3.789000 1.423741 2.877165 3.495704 1.547150 2.525276 0.000000 2.912213 2.941059 3.720699 2.772684 1.538996 2.517941 2.526048 0.000000 2.895741 2.956585 1.366637 1.225291 1.537304 2.502999 2.523436 2.508396 0.000000 4.467963 4.483155 1.431104 2.704951 3.719840 4.207217 4.202164 4.877154 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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 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 H 1S|2S|12 H 1S|2S|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 1.13228 0.85954 0.94163 0.90593 1.34358 0.96437 1.15853 0.51831 0.19025 0.42287 1.13228 0.85954 0.94136 0.90564 1.34528 0.96332 1.15782 0.51915 0.19000 0.42432 1.13229 0.85937 0.94474 0.87863 1.00573 1.26805 1.18539 0.15182 0.47325 0.36270 1.13249 0.85917 0.97667 0.84100 1.30075 1.00741 1.08674 0.40379 0.36503 0.22501 1.17432 0.81388 0.72943 0.51663 0.85491 0.86500 0.88339 0.05042 -0.05880 -0.03177 1.17434 0.81417 0.74221 0.62817 0.95945 0.77827 0.87581 0.22115 0.06486 0.14808 1.17434 0.81418 0.74187 0.63054 0.96148 0.77884 0.87155 0.21667 0.06568 0.14932 1.17419 0.81429 0.72311 0.70822 0.88730 0.95578 0.88568 0.17074 0.25510 0.15535 1.17458 0.81387 0.80340 0.23643 0.89850 0.72697 0.83263 0.04286 0.17699 0.04885 1.17428 0.81434 0.75057 0.65919 0.70321 0.98772 0.97649 0.06332 0.20171 0.19539 0.52318 0.28111 0.52127 0.25963 0.52317 0.28324 0.52120 0.26056 0.51538 0.29439 0.50932 0.22932 0.50958 0.23116 0.49879 0.14986 0.49865 0.14957 0.51698 0.25426 0.51402 0.24295 0.51399 0.24292 0.7695 0.0391 5.1884 5.2453 -50.8200 -52.6118 -62.6617 -0.1357 1.1160 -0.1573 4.5445 2.7527 -7.2972 -0.1357 1.1160 -0.1573 -29.6343 -0.2245 4.8990 11.1444 1.1292 8.7610 6.9270 -0.3063 26.5256 0.5953 -788.5492 -463.0420 -350.6058 -0.2172 -1.8114 4.8867 -1.5049 -7.0904 -1.0652 -236.4209 -204.1947 -142.1752 1.1987 35.0743 -0.4486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:8,10,6,7,9,5,1,2,4,3/E:(3,4)(7,8)/CRV:5.3,9.1/rA:22OOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853913 0.000000 3.378086 3.370502 0.000000 3.480762 3.477477 2.324831 0.000000 2.428612 2.428529 2.421785 2.499350 0.000000 1.468693 3.779513 2.875554 3.529991 1.549360 0.000000 3.779712 1.468811 2.874565 3.530004 1.549379 2.498656 0.000000 2.922778 2.924683 3.764195 2.845972 1.542918 2.550920 2.550073 0.000000 2.856067 2.852057 1.405242 1.245265 1.542286 2.513339 2.513211 2.519322 0.000000 4.450077 4.438697 1.480340 2.718885 3.791579 4.250775 4.248368 4.955378 2.436233 0.000000 2.133496 4.096912 3.894984 4.459910 2.179835 1.112253 2.743476 2.771281 3.478299 5.315586 0.000000 2.133099 4.034350 2.536162 3.909212 2.187707 1.109228 2.697072 3.509013 2.755836 3.862024 1.814160 0.000000 4.097217 2.133391 3.896024 4.458463 2.179666 2.746505 1.112208 2.767336 3.478023 5.315038 2.520530 3.067276 0.000000 4.035066 2.133102 2.538779 3.912997 2.188136 2.694796 1.109252 3.508615 2.759012 3.863861 3.058715 2.416365 1.814328 0.000000 3.314389 3.325769 4.589257 3.942344 2.181862 2.789429 2.793194 1.106250 3.484126 5.891798 2.548118 3.793989 2.548899 3.795310 0.000000 2.578016 3.915019 4.060935 2.787633 2.183450 2.800280 3.507199 1.100801 2.760281 5.093843 3.128830 3.817839 3.776734 4.346834 1.794396 0.000000 3.917038 2.573654 4.062177 2.795190 2.182578 3.507239 2.793238 1.100838 2.763846 5.095922 3.776869 4.345883 3.114983 3.813565 1.794704 1.792473 0.000000 0.988899 5.696576 3.988356 4.371911 3.300779 2.027083 4.506917 3.850973 3.715900 4.980120 2.455470 2.373348 4.730804 4.615223 4.098982 3.490286 4.877813 0.000000 5.696258 0.988881 3.978267 4.367603 3.300473 4.506342 2.027167 3.853426 3.710846 4.964766 4.729896 4.614132 2.457368 2.371503 4.112244 4.876702 3.485679 6.483690 0.000000 5.033896 5.019427 2.060161 3.787038 4.480575 4.723155 4.719247 5.796938 3.321160 1.099569 5.740687 4.091937 5.739821 4.091525 6.648953 6.001015 6.001120 5.413492 5.393571 0.000000 4.275763 5.187115 2.129727 2.702042 4.144818 4.448055 4.925139 5.138497 2.726149 1.103127 5.557555 4.171691 5.950335 4.665579 6.122445 5.037236 5.350614 4.742416 5.830291 1.817095 0.000000 5.194272 4.261622 2.129449 2.698598 4.141810 4.924844 4.443720 5.133969 2.723503 1.103117 5.948154 4.662796 5.553622 4.174059 6.119484 5.341719 5.034668 5.841428 4.724858 1.817241 1.796826 0.000000 1.3801925 1.1987319 0.8892323 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3463 LenP2D= 12309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -535.780707472862 -535.863716867112 -0.083009394250 -535.939720703515 -0.076003836403 -535.387957592798 0.551763110717 -535.989858274478 -0.601900681680 -536.039377419732 -0.049519145254 -536.044357019940 -0.004979600209 -536.044646178154 -0.000289158214 -536.044654093152 -0.000007914997 -536.044684066216 -0.000029973064 -536.044684228532 -0.000000162316 -536.044684210805 0.000000017727 -536.044684315333 -0.000000104528 -536.044684328689 -0.000000013356 -536.044684328976 -0.000000000287 -536.044684329013 -0.000000000038 -536.044684329009 0.000000000004 -536.044684329 17 5.342134389901e+02 -2.455662379205e+03 7.864088956682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31102108. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02729334e-01 1.53821975e-02 2.04126210e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009263316 -0.010774784 -0.027206319 -0.009043149 0.008877441 -0.028915916 0.006805246 0.000068731 0.021542173 -0.017293750 -0.001106641 -0.029139264 0.006025953 0.000990778 -0.005010592 0.002984580 0.013417193 0.016121788 0.001612137 -0.014098289 0.016525616 -0.000604252 0.000596410 -0.006841605 0.031372596 0.002507755 0.010265750 -0.022751817 0.000307669 -0.000095494 0.011742325 0.008659756 0.003690445 -0.005974277 0.008913023 0.009098184 0.011493398 -0.009359525 0.003832158 -0.006513675 -0.008671577 0.009160530 0.005947098 0.000002837 0.004415167 -0.002402898 -0.004422199 0.000557144 -0.002039867 0.004542612 0.000121664 0.000695317 -0.015301161 0.004119847 0.001379169 0.014945890 0.004073639 0.001190897 0.000157342 0.006700611 -0.002817652 -0.003179112 -0.006415124 -0.002544062 0.002925850 -0.006600402 0.031372596 0.010918923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.056714013380 -536.056742288586 -0.000028275206 -536.056738291165 0.000003997422 -536.056742988342 -0.000004697177 -536.056743059357 -0.000000071015 -536.056743083659 -0.000000024302 -536.056743083878 -0.000000000220 -536.056743083896 -0.000000000018 -536.056743083896 0.000000000000 -536.056743084 9 5.336040897945e+02 -2.447588217893e+03 7.828789533427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101466. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 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 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 -18.796511 -18.763293 -18.763244 -18.748347 -10.015085 -9.952067 -9.952035 -9.943070 -9.928226 -9.868436 -0.996511 -0.931427 -0.929374 -0.919112 -0.745473 -0.651232 -0.613193 -0.612711 -0.551078 -0.479807 -0.468461 -0.459661 -0.440217 -0.415403 -0.402950 -0.390910 -0.388501 -0.374024 -0.363540 -0.324541 -0.323524 -0.314914 -0.300511 -0.299492 -0.280073 -0.274673 -0.246402 -0.228740 -0.218076 -0.212890 -0.033823 0.023438 0.045604 0.047328 0.082561 0.101844 0.118408 0.122725 0.134852 0.148105 0.149689 0.160068 0.174017 0.175595 0.178117 0.186471 0.200015 0.215752 0.222037 0.230734 0.246970 0.252953 0.263161 0.271860 0.297490 0.298611 0.311672 0.337444 0.359346 0.366550 0.382153 0.391344 0.403312 0.417981 0.423836 0.492338 0.507268 0.537333 0.567911 0.570757 0.615896 0.653833 0.657439 0.697101 0.741224 0.744237 0.767065 0.786613 0.843285 0.860136 0.866591 0.882825 0.904584 0.905949 0.956674 0.972018 1.013233 1.052730 1.058257 1.072968 1.081043 1.095052 1.112643 1.124987 1.157844 1.180825 1.199950 1.296285 1.325412 1.358411 1.664446 1.680601 1.704346 1.746398 22.406154 22.512896 22.548756 22.580539 22.637172 22.691308 41.475840 41.492327 41.518054 41.566599 29.116108 29.118920 29.118934 29.116658 15.956733 15.959039 15.959706 15.958597 15.957107 15.956097 2.484321 2.527468 2.561311 2.827766 1.563079 1.631290 1.429411 1.715466 1.565395 1.744367 1.792659 1.425242 1.191433 1.314192 1.914503 1.462716 1.171057 1.443712 1.645946 1.575068 1.490661 1.450352 1.543267 2.052828 1.977303 1.937397 2.319196 2.209619 2.229760 2.387363 2.297458 1.562614 1.439686 1.954541 1.563417 1.321837 1.384612 1.217043 1.296861 1.475630 1.770051 2.010371 1.570095 1.430502 1.079394 1.222199 1.387619 1.737898 1.246826 1.479395 1.427139 1.760722 1.855145 1.670359 2.124264 1.262666 1.845747 1.638025 1.458767 2.194946 1.666956 1.332937 2.525103 2.914462 1.491421 2.039622 2.257566 3.047003 2.081997 2.067327 2.257375 2.488947 2.603550 2.528997 2.801695 2.466581 2.642164 2.707798 2.922650 2.893969 2.973608 3.301027 2.846667 3.100866 2.952451 2.901769 2.831564 2.812125 2.524294 2.736153 2.620718 2.594104 2.679539 2.966718 2.616747 2.590980 2.966996 3.062606 2.843031 3.373049 4.787827 5.007682 4.725616 5.440397 57.399343 57.391748 57.397344 57.397561 57.402715 57.386243 105.852673 105.850659 105.848647 105.840171 5.336040897945D+02 PT811.400S 2017-06-15T16:36:14.000+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 O O O O C C C C C C H H H H H H H H H H H H -0.437289 -0.438699 -0.261974 -0.198074 0.202590 -0.406526 -0.404460 -0.729760 0.244913 -0.526220 0.195711 0.219101 0.193587 0.218245 0.190227 0.261359 0.259261 0.351357 0.351775 0.228762 0.243026 0.243090 0.00000 -9.95207 -9.95203 -9.94307 -9.92823 -9.86844 -0.99651 -0.93143 -0.92937 -0.91911 -0.74547 -0.65123 -0.61319 -0.61271 -0.55108 -0.47981 -0.46846 -0.45966 -0.44022 -0.41540 -0.40295 -0.39091 -0.38850 -0.37402 -0.36354 -0.32454 -0.32352 -0.31491 -0.30051 -0.29949 -0.28007 -0.27467 -0.24640 -0.22874 -0.21808 -0.21289 -0.03382 0.02344 0.04560 0.04733 0.08256 0.10184 0.11841 0.12273 0.13485 0.14810 0.14969 0.16007 0.17402 0.17559 0.17812 0.18647 0.20002 0.21575 0.22204 0.23073 0.24697 0.25295 0.26316 0.27186 0.29749 0.29861 0.31167 0.33744 0.35935 0.36655 0.38215 0.39134 0.40331 0.41798 0.42384 0.49234 0.50727 0.53733 0.56791 0.57076 0.61590 0.65383 0.65744 0.69710 0.74122 0.74424 0.76707 0.78661 0.84329 0.86014 0.86659 0.88283 0.90458 0.90595 0.95667 0.97202 1.01323 1.05273 1.05826 1.07297 1.08104 1.09505 1.11264 1.12499 1.15784 1.18083 1.19995 1.29629 1.32541 1.35841 1.66445 1.68060 1.70435 1.74640 22.40615 22.51290 22.54876 22.58054 22.63717 22.69131 41.47584 41.49233 41.51805 41.56660 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 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 -18.79651 -18.76329 -18.76324 -18.74835 -10.01508 -9.95207 -9.95203 -9.94307 -9.92823 -9.86844 -0.99651 -0.93143 -0.92937 -0.91911 -0.74547 -0.65123 -0.61319 -0.61271 -0.55108 -0.47981 -0.46846 -0.45966 -0.44022 -0.41540 -0.40295 -0.39091 -0.38850 -0.37402 -0.36354 -0.32454 -0.32352 -0.31491 -0.30051 -0.29949 -0.28007 -0.27467 -0.24640 -0.22874 -0.21808 -0.21289 -0.03382 0.02344 0.04560 0.04733 0.08256 0.10184 0.11841 0.12273 0.13485 0.14810 0.14969 0.16007 0.17402 0.17559 0.17812 0.18647 0.20002 0.21575 0.22204 0.23073 0.24697 0.25295 0.26316 0.27186 0.29749 0.29861 0.31167 0.33744 0.35935 0.36655 0.38215 0.39134 0.40331 0.41798 0.42384 0.49234 0.50727 0.53733 0.56791 0.57076 0.61590 0.65383 0.65744 0.69710 0.74122 0.74424 0.76707 0.78661 0.84329 0.86014 0.86659 0.88283 0.90458 0.90595 0.95667 0.97202 1.01323 1.05273 1.05826 1.07297 1.08104 1.09505 1.11264 1.12499 1.15784 1.18083 1.19995 1.29629 1.32541 1.35841 1.66445 1.68060 1.70435 1.74640 22.40615 22.51290 22.54876 22.58054 22.63717 22.69131 41.47584 41.49233 41.51805 41.56660 0.00000 -0.01133 0.58047 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00524 -0.08804 -0.09090 -0.00007 0.02552 0.00455 -0.01499 -0.02578 0.00790 0.00607 0.00663 0.01942 -0.00944 -0.00443 0.01090 -0.00045 0.00016 -0.00308 -0.00972 -0.00211 0.02142 -0.00812 -0.01623 -0.01097 -0.03068 0.02134 0.00070 -0.00208 -0.00024 -0.00007 -0.00720 0.04130 0.03336 -0.00427 0.00653 0.00081 -0.00576 -0.00154 0.01389 0.00831 -0.00942 0.02622 -0.00723 -0.00350 -0.00124 -0.00079 0.00364 -0.00150 -0.00308 0.00034 0.00465 0.00148 -0.00397 -0.00408 -0.00783 0.00022 0.00748 0.00344 0.00282 -0.00061 -0.00011 -0.00674 -0.00896 -0.00184 0.00634 -0.00058 -0.00585 -0.00360 -0.01915 -0.00317 0.01729 -0.00306 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0.59696 0.16365 0.12798 -0.17340 0.16414 -0.27653 -0.02149 -0.01553 0.29442 0.33893 0.32854 0.00859 -0.17818 -0.00353 -0.01477 0.00684 -0.01050 -0.00998 0.00026 0.05983 -0.01254 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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 1.13236 0.85949 0.94443 0.92061 1.34081 0.96068 1.13403 0.52486 0.20956 0.42723 1.13236 0.85949 0.94442 0.92059 1.34342 0.95873 1.13338 0.52702 0.20701 0.42780 1.13239 0.85930 0.94837 0.90061 0.98362 1.26528 1.16757 0.18343 0.48388 0.37562 1.13253 0.85914 0.97816 0.85167 1.28414 1.00857 1.08501 0.40142 0.37115 0.24133 1.17435 0.81387 0.73024 0.51450 0.84692 0.86492 0.87944 0.07011 -0.05864 -0.02616 1.17442 0.81417 0.73988 0.64851 0.94791 0.76044 0.86813 0.21163 0.06899 0.13984 1.17442 0.81417 0.73990 0.64853 0.94973 0.76289 0.86380 0.21252 0.07033 0.13720 1.17422 0.81430 0.72313 0.71192 0.88115 0.95468 0.88091 0.16749 0.24868 0.15051 1.17469 0.81385 0.80547 0.26082 0.88770 0.70988 0.81710 0.03752 0.17987 0.04295 1.17437 0.81433 0.75113 0.67121 0.67912 0.97928 0.97016 0.06724 0.20643 0.19312 0.51459 0.29449 0.51322 0.27203 0.51459 0.29437 0.51321 0.27232 0.51125 0.30334 0.50707 0.23484 0.50708 0.23521 0.48960 0.16133 0.48959 0.16129 0.51391 0.26186 0.50981 0.24682 0.50979 0.24674 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 O O O O C C C C C C H H H H H H H H H H H H -0.454047 -0.454213 -0.300077 -0.213132 0.190448 -0.373925 -0.373483 -0.706982 0.270160 -0.506386 0.190911 0.214752 0.191038 0.214462 0.185416 0.258092 0.257710 0.349073 0.349114 0.224233 0.243368 0.243468 0.00000 2.15499839e-01 2.75270940e-02 2.00867176e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5477 0.0700 5.1055 5.1353 -51.8242 -51.5273 -62.9354 -0.0175 0.7700 -0.1693 3.6048 3.9017 -7.5064 -0.0175 0.7700 -0.1693 -31.9414 0.4567 5.3768 4.9461 0.7753 7.8031 5.5363 -0.8087 24.0303 0.2525 -800.9404 -428.3347 -356.8872 1.3600 1.9628 7.1949 -1.6672 -5.4456 1.2765 -250.5137 -207.6068 -146.5880 1.5343 28.2056 0.3727 0 -536.0567431 5.91E-9 5.348E-5 2.6800526,2.9007952,-5.5808479,-0.012984,0.5725071,-0.1258944 C01 [X(C6H12O4)] 0.2154998 0.0275271 2.0086718 @ 0.000015541 0.000004945 0.000005263 -0.000003817 0.000010140 0.000014719 -0.000080824 0.000000614 -0.000106920 -0.000076825 -0.000014011 -0.000132445 -0.000037666 -0.000026018 -0.000133758 0.000021060 -0.000050160 0.000092211 0.000011845 0.000042364 0.000059227 0.000030771 0.000005003 -0.000010404 0.000092901 0.000034208 0.000267145 0.000051210 0.000001731 0.000111443 -0.000018735 -0.000014937 -0.000034067 0.000013137 0.000009308 -0.000047243 -0.000019540 0.000008583 -0.000023978 0.000009257 -0.000015653 -0.000038041 -0.000000910 0.000004036 -0.000000208 -0.000011522 0.000001814 0.000028648 -0.000009372 -0.000011024 0.000030496 -0.000003172 -0.000006382 0.000002787 0.000009587 0.000015626 -0.000004673 0.000009387 0.000000088 -0.000020285 0.000000919 0.000015733 -0.000029299 -0.000003232 -0.000016010 -0.000030616 136.0618 AuxInfo=1/0/N:8,10,6,7,9,5,1,2,4,3/E:(3,4)(7,8)/CRV:5.3,9.1/rA:22OOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000087346 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:8,10,6,7,9,5,1,2,4,3/E:(3,4)(7,8)/CRV:5.3,9.1/rA:22OOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25505.inp" -scrdir="/scratch/" chk=000087346-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 000087346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 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 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 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 (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| 0.000265 0.000060 0.018294 0.005332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.155318e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.0484503970 124 288 124 40 40 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 22 22 22 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 0 136.0618 AuxInfo=1/0/N:8,10,6,7,9,5,1,2,4,3/E:(3,4)(7,8)/CRV:5.3,9.1/rA:22OOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853913 0.000000 3.378086 3.370502 0.000000 3.480762 3.477476 2.324831 0.000000 2.428612 2.428528 2.421785 2.499350 0.000000 1.468693 3.779512 2.875554 3.529990 1.549359 0.000000 3.779712 1.468810 2.874566 3.530004 1.549379 2.498655 0.000000 2.922777 2.924684 3.764195 2.845973 1.542919 2.550920 2.550073 0.000000 2.856066 2.852057 1.405243 1.245264 1.542285 2.513338 2.513211 2.519322 0.000000 4.450078 4.438697 1.480340 2.718885 3.791578 4.250775 4.248368 4.955379 2.436233 0.000000 2.133496 4.096912 3.894985 4.459910 2.179835 1.112254 2.743477 2.771280 3.478299 5.315587 0.000000 2.133099 4.034349 2.536162 3.909211 2.187706 1.109228 2.697072 3.509012 2.755836 3.862024 1.814160 0.000000 4.097217 2.133391 3.896024 4.458462 2.179666 2.746505 1.112208 2.767336 3.478023 5.315038 2.520530 3.067276 0.000000 4.035067 2.133102 2.538780 3.912997 2.188136 2.694797 1.109252 3.508616 2.759013 3.863861 3.058716 2.416366 1.814328 0.000000 3.314389 3.325769 4.589257 3.942344 2.181862 2.789429 2.793193 1.106250 3.484125 5.891798 2.548117 3.793988 2.548899 3.795310 0.000000 2.578016 3.915019 4.060936 2.787633 2.183450 2.800280 3.507200 1.100801 2.760281 5.093843 3.128830 3.817839 3.776734 4.346835 1.794397 0.000000 3.917037 2.573654 4.062177 2.795190 2.182578 3.507238 2.793238 1.100838 2.763846 5.095922 3.776868 4.345882 3.114983 3.813565 1.794703 1.792473 0.000000 0.988899 5.696575 3.988357 4.371911 3.300778 2.027083 4.506917 3.850972 3.715899 4.980120 2.455469 2.373348 4.730803 4.615223 4.098982 3.490286 4.877812 0.000000 5.696258 0.988881 3.978267 4.367602 3.300473 4.506341 2.027167 3.853426 3.710846 4.964766 4.729896 4.614132 2.457367 2.371503 4.112243 4.876701 3.485679 6.483689 0.000000 5.033896 5.019426 2.060160 3.787038 4.480574 4.723154 4.719247 5.796938 3.321160 1.099569 5.740687 4.091937 5.739821 4.091525 6.648953 6.001016 6.001120 5.413492 5.393570 0.000000 4.275763 5.187115 2.129727 2.702041 4.144818 4.448054 4.925139 5.138497 2.726149 1.103128 5.557555 4.171691 5.950335 4.665579 6.122445 5.037236 5.350614 4.742415 5.830291 1.817095 0.000000 5.194272 4.261622 2.129449 2.698597 4.141810 4.924843 4.443720 5.133970 2.723503 1.103117 5.948154 4.662796 5.553622 4.174059 6.119484 5.341719 5.034668 5.841427 4.724858 1.817242 1.796826 0.000000 C6H12O4 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 0 136.0618 AuxInfo=1/0/N:8,10,6,7,9,5,1,2,4,3/E:(3,4)(7,8)/CRV:5.3,9.1/rA:22OOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s3;s6;s6;s7;s7;s8;s8;s8;s1;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3801927 1.1987318 0.8892323 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= 3570 NPrTT= 18012 LenC2= 3463 LenP2D= 12309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -535.801004307330 -535.877143886606 -0.076139579276 -535.938987982062 -0.061844095457 -535.428989873669 0.509998108393 -536.012072161659 -0.583082287990 -536.048916938257 -0.036844776597 -536.056191497921 -0.007274559664 -536.056736424957 -0.000544927036 -536.056744758341 -0.000008333384 -536.056745598050 -0.000000839710 -536.056742524156 0.000003073895 -536.056742747425 -0.000000223270 -536.056742737556 0.000000009869 -536.056742760560 -0.000000023004 -536.056742761866 -0.000000001306 -536.056742762032 -0.000000000166 -536.056742762061 -0.000000000029 -536.056742762060 0.000000000000 -536.056742762 18 5.336040615163e+02 -2.447588181032e+03 7.828789263566e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31101426. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31099794. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.87D-15 1.45D-09 XBig12= 9.41D+01 5.12D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.87D-15 1.45D-09 XBig12= 7.15D+01 3.34D+00. 66 vectors produced by pass 2 Test12= 4.87D-15 1.45D-09 XBig12= 6.44D-02 4.60D-02. 66 vectors produced by pass 3 Test12= 4.87D-15 1.45D-09 XBig12= 1.92D-05 4.99D-04. 34 vectors produced by pass 4 Test12= 4.87D-15 1.45D-09 XBig12= 1.60D-09 4.58D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.45D-09 XBig12= 2.68D-13 6.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.922 0.014 76.094 -0.630 -0.013 75.482 115.568 0.043 110.801 2.685 -0.073 144.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT644.600S 2017-06-15T16:39:45.000+02:00 -18.79651 -18.76329 -18.76325 -18.74835 -10.01509 -9.95207 -9.95204 -9.94307 -9.92823 -9.86844 -0.99651 -0.93143 -0.92937 -0.91911 -0.74547 -0.65123 -0.61319 -0.61271 -0.55108 -0.47981 -0.46846 -0.45966 -0.44022 -0.41540 -0.40295 -0.39091 -0.38850 -0.37402 -0.36354 -0.32454 -0.32352 -0.31491 -0.30051 -0.29949 -0.28007 -0.27467 -0.24640 -0.22874 -0.21808 -0.21289 -0.03383 0.02344 0.04560 0.04733 0.08256 0.10185 0.11841 0.12273 0.13485 0.14810 0.14969 0.16007 0.17402 0.17560 0.17812 0.18647 0.20002 0.21575 0.22204 0.23074 0.24697 0.25295 0.26316 0.27186 0.29749 0.29863 0.31167 0.33744 0.35934 0.36654 0.38214 0.39134 0.40331 0.41798 0.42383 0.49234 0.50725 0.53733 0.56791 0.57076 0.61589 0.65383 0.65744 0.69710 0.74123 0.74424 0.76706 0.78661 0.84329 0.86014 0.86659 0.88282 0.90458 0.90595 0.95666 0.97201 1.01323 1.05273 1.05826 1.07297 1.08104 1.09505 1.11265 1.12499 1.15785 1.18083 1.19995 1.29629 1.32542 1.35842 1.66444 1.68060 1.70435 1.74639 22.40615 22.51290 22.54876 22.58054 22.63717 22.69131 41.47584 41.49233 41.51805 41.56660 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 O O O O C C C C C C H H H H H H H H H H H H -0.454039 -0.454199 -0.300075 -0.213121 0.190476 -0.374015 -0.373470 -0.706907 0.270100 -0.506354 0.190917 0.214768 0.191056 0.214444 0.185408 0.258070 0.257709 0.349076 0.349114 0.224227 0.243355 0.243459 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.104962 -0.105085 -0.300075 -0.213121 0.190476 0.031670 0.032031 -0.005720 0.270100 0.204687 0.00000 -1.72196079e-01 4.63229298e-03 -2.01305227e+00 8.19216487e+01 1.38214933e-02 7.60937919e+01 -6.29956866e-01 -1.29799896e-02 7.54816124e+01 -12.9245 -8.8468 0.0007 0.0010 0.0012 2.7680 54.8437 70.0211 92.4168 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 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 54.7476 69.9595 92.3790 94.3028 142.2180 160.4130 186.5384 197.0415 199.8927 211.4770 236.8043 305.9328 317.4064 331.8617 388.4712 470.6026 515.5746 552.9067 719.8084 752.8704 856.7899 918.0260 945.0923 962.7104 967.1487 1003.9322 1012.7275 1094.8819 1112.1450 1123.0271 1146.7782 1168.6324 1175.3373 1186.9687 1213.3995 1277.7382 1317.5126 1384.1030 1393.8269 1412.1700 1422.1935 1449.7537 1462.5924 1465.1761 1467.1038 1471.0974 1480.8988 1662.6870 2935.0776 2944.1232 2997.5076 3001.8530 3001.9143 3011.4574 3099.6222 3103.9373 3132.4553 3141.3292 3585.9466 3586.5216 4.1586 2.3400 5.1500 1.5159 2.3579 3.3326 1.2663 1.1823 2.8306 1.2209 2.4294 2.2441 4.3061 2.6107 7.2712 3.9018 4.1129 3.3134 5.5268 5.2154 2.8631 1.9775 3.3551 4.1361 1.7485 1.7366 7.0892 4.3192 1.2666 1.5370 1.4412 1.5607 1.9989 1.1654 1.0849 2.1123 1.8644 1.2095 1.3856 1.2732 1.2075 1.0503 1.0769 1.0535 1.0589 1.0535 1.0730 10.3981 1.0574 1.0579 1.0403 1.0299 1.1038 1.1028 1.0945 1.1045 1.1013 1.1049 1.0667 1.0667 0.0073 0.0067 0.0259 0.0079 0.0281 0.0505 0.0260 0.0270 0.0666 0.0322 0.0803 0.1237 0.2556 0.1694 0.6465 0.5091 0.6441 0.5968 1.6872 1.7417 1.2383 0.9819 1.7656 2.2586 0.9636 1.0313 4.2838 3.0506 0.9230 1.1421 1.1167 1.2558 1.6269 0.9674 0.9411 2.0319 1.9068 1.3652 1.5860 1.4959 1.4390 1.3006 1.3573 1.3325 1.3428 1.3432 1.3865 16.9365 5.3668 5.4026 5.5072 5.4678 5.8604 5.8928 6.1955 6.2694 6.3669 6.4239 8.0820 8.0843 1.2117 0.4998 4.3946 0.0708 4.4077 10.9167 7.9939 6.6853 56.7840 222.7472 4.9747 6.3493 24.1970 0.7056 1.3347 2.7533 43.7096 3.1567 5.3664 15.1790 0.6068 4.1334 8.3018 117.9985 5.5099 29.3187 24.8891 254.6107 0.0346 36.3631 21.5181 39.3137 1.9267 37.2637 0.5116 19.8794 12.7122 16.1773 0.0926 8.3147 15.8811 13.0672 12.3061 9.2851 4.3366 2.3864 18.4413 172.1459 3.7593 138.6575 25.8751 42.3678 0.3585 92.1271 20.4797 25.6673 8.0439 18.6225 6.2682 2.9747 8 8 8 8 6 6 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