Gaussian 09 GINC-KIMIK2065 CBGUSER 000276282 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,9,10,6,7,12,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1/rA:22ONN1C3CC3C3C3C3C3CC2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s2;s6s8;s7s8;s5;s3s11;s5;s5;s6;s7;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1491.inp" -scrdir="/scratch/" chk=000276282.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 4 5 8 21 22 12 6 7 11 13 14 9 15 10 16 9 10 17 18 12 19 20 1.3867 1.4543 1.4246 1.0114 1.0114 1.1555 1.3967 1.4102 1.534 1.104 1.1039 1.3982 1.0855 1.387 1.0887 1.4065 1.416 1.0881 1.0885 1.4491 1.1189 1.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 21 1 1 6 1 1 1 11 11 13 4 4 9 4 4 10 2 2 9 6 6 8 7 7 8 5 5 5 12 12 19 1 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 21 22 22 6 7 7 11 13 14 13 14 14 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 12 19 20 19 20 20 117.543 114.9719 114.9666 110.7633 125.7607 112.3517 121.8861 101.9187 109.1021 109.364 112.5571 112.545 110.9182 118.7401 121.8899 119.3699 118.9985 119.4376 121.5639 120.1418 119.6857 120.0031 120.3181 119.3622 120.3155 120.0538 119.867 120.074 111.3832 109.5313 109.6657 110.7044 110.7266 104.6132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 3 3 12 12 11 11 15 15 -1 -2 180.3147 estimate D2E/DX2|estimate D2E/DX2 179.989 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 5 5 4 4 4 21 21 22 22 1 1 7 7 1 1 6 6 1 1 1 13 13 13 14 14 14 4 4 15 15 4 4 16 16 2 2 10 10 2 2 9 9 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 4 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 6 7 11 13 14 9 10 9 10 9 15 9 15 10 16 10 16 12 19 20 12 19 20 12 19 20 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 3.08 -177.3608 177.8572 -62.9335 58.5472 26.7994 -157.9306 157.2064 -27.5236 179.4462 -0.6144 -0.0736 179.8659 -179.4679 0.6185 0.1108 -179.8028 177.8458 55.0421 -59.2288 61.1119 -61.6918 -175.9627 -65.119 172.0773 57.8064 0.0958 179.3494 -179.8451 -0.5916 -0.1684 -179.3378 179.7433 0.5739 175.0988 -4.1476 -0.1561 -179.4025 -175.0834 4.0843 0.1933 179.361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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= 4278 NPrTT= 22018 LenC2= 3893 LenP2D= 13578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.34D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00427 0.00979 0.01367 0.01762 0.01865 0.01946 0.02015 0.02045 0.02057 0.02092 0.02095 0.02124 0.02155 0.04901 0.05575 0.05862 0.06084 0.06403 0.07946 0.10718 0.13321 0.15822 0.15979 0.16000 0.16003 0.16036 0.16074 0.16097 0.16303 0.22012 0.22258 0.22949 0.23286 0.24050 0.25006 0.25408 0.29033 0.31509 0.31695 0.31758 0.33206 0.33249 0.34916 0.34980 0.35018 0.35527 0.36385 0.39220 0.39697 0.41125 0.41419 0.44433 0.44644 0.45590 0.45742 0.46150 0.48131 0.51902 1.30124 RFO step: Lambda=-3.42837753D-06. 1 2 3 0.00211444 0.00000246 0.00000000 0.00009490 0.00009489 0.00009489 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 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 2.68304 2.75932 2.64461 1.91761 1.91762 2.25307 2.67153 2.67236 2.91479 2.09586 2.09581 2.66967 2.06794 2.65634 2.06817 2.68669 2.69682 2.07254 2.07250 2.78017 2.08911 2.08920 2.04406 2.11007 2.10892 2.06419 2.17683 2.01624 2.09012 1.83015 1.93479 1.93534 1.93155 1.93160 1.90013 2.09177 2.11899 2.07242 2.09989 2.07427 2.10903 2.11408 2.10684 2.06227 2.11355 2.08133 2.08830 2.10877 2.08499 2.08942 1.95588 1.90537 1.90479 1.91299 1.91305 1.86972 3.13414 3.14310 0.00129 -3.14079 -3.14028 -1.05524 1.05752 -0.00163 3.13944 3.13608 -0.00603 3.13954 -0.00224 -0.00154 3.13986 -3.14030 0.00081 0.00083 -3.14125 -3.13943 1.02114 -1.01714 1.05654 -1.06608 -3.10436 -1.05154 3.10903 1.07075 0.00096 -3.14095 -3.14045 0.00083 0.00049 -3.14138 -3.14061 0.00070 3.14142 0.00014 0.00034 -3.14094 3.14104 -0.00028 -0.00106 3.14081 -0.00018 0.00012 0.00031 0.00026 0.00025 0.00159 0.00008 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00013 -0.00010 0.00008 -0.00007 -0.00005 0.00003 0.00005 0.00009 -0.00004 -0.00005 -0.00043 0.00000 -0.00001 0.00002 -0.00014 0.00018 -0.00004 -0.00011 0.00002 0.00001 0.00007 0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00007 -0.00013 0.00006 -0.00003 -0.00005 0.00009 0.00000 0.00000 0.00001 0.00010 -0.00008 0.00000 -0.00002 -0.00006 0.00007 -0.00004 -0.00009 -0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00011 0.00044 0.00041 0.00042 0.00038 0.00035 0.00000 -0.00006 0.00000 0.00001 -0.00003 0.00002 -0.00016 0.00015 -0.00019 0.00004 0.00012 0.00009 -0.00024 -0.00004 -0.00004 0.00022 -0.00058 -0.00057 -0.00049 0.00039 -0.00026 -0.00013 -0.00060 0.00006 0.00010 0.00017 0.00013 0.00012 0.00015 0.00011 -0.00026 -0.00003 -0.00010 0.00013 -0.00001 -0.00017 0.00017 -0.00021 0.00004 0.00016 0.00005 -0.00007 0.00002 0.00002 0.00010 0.00016 -0.00014 -0.00019 0.00006 -0.00013 -0.00103 -0.00022 -0.00006 0.00005 -0.00006 0.00020 0.00096 0.00069 -0.00024 -0.00050 0.00024 0.00014 0.00007 -0.00003 -0.00022 -0.00012 -0.00007 0.00003 -0.00055 -0.00045 -0.00067 -0.00036 -0.00026 -0.00048 -0.00071 -0.00062 -0.00083 -0.00020 -0.00003 -0.00010 0.00007 0.00020 -0.00003 0.00009 -0.00013 0.00005 -0.00011 0.00031 0.00015 -0.00006 0.00017 -0.00031 -0.00009 -0.00034 0.00040 0.00049 0.00021 0.00020 0.00091 -0.00014 0.00015 0.00019 -0.00008 -0.00008 0.00002 0.00034 -0.00010 0.00008 -0.00003 -0.00022 -0.00003 0.00007 0.00044 -0.00009 -0.00011 -0.00159 0.00001 -0.00005 0.00006 -0.00080 0.00088 -0.00008 0.00017 -0.00009 -0.00033 0.00037 0.00028 -0.00037 -0.00006 -0.00019 0.00025 0.00015 -0.00029 0.00014 0.00032 -0.00042 0.00010 0.00004 -0.00042 0.00038 -0.00014 0.00012 0.00002 0.00042 -0.00057 -0.00017 -0.00010 -0.00018 0.00061 -0.00003 -0.00032 -0.00163 -0.00187 0.00070 0.00119 0.00044 -0.00131 -0.00052 0.00232 0.00310 -0.00026 -0.00012 0.00000 0.00014 0.00040 0.00020 0.00016 -0.00004 -0.00050 -0.00025 -0.00057 -0.00069 -0.00044 -0.00075 -0.00064 -0.00040 -0.00071 -0.00002 -0.00004 -0.00015 -0.00017 -0.00031 -0.00021 -0.00010 0.00000 0.00065 0.00067 -0.00012 -0.00010 -0.00048 -0.00058 0.00028 0.00018 -0.00040 0.00051 0.00093 0.00063 0.00061 0.00129 0.00022 0.00015 0.00013 -0.00008 -0.00007 -0.00001 0.00036 -0.00026 0.00023 -0.00022 -0.00018 0.00008 0.00016 0.00020 -0.00012 -0.00015 -0.00138 -0.00003 -0.00008 0.00011 -0.00041 0.00062 -0.00021 -0.00042 -0.00003 -0.00022 0.00054 0.00040 -0.00025 0.00009 -0.00008 -0.00001 0.00012 -0.00039 0.00028 0.00032 -0.00058 0.00027 -0.00017 -0.00037 0.00054 -0.00009 0.00005 0.00004 0.00044 -0.00047 -0.00001 -0.00024 -0.00037 0.00066 -0.00016 -0.00135 -0.00184 -0.00193 0.00075 0.00113 0.00064 -0.00035 0.00017 0.00208 0.00260 -0.00002 0.00001 0.00007 0.00010 0.00017 0.00008 0.00009 0.00000 -0.00105 -0.00071 -0.00123 -0.00104 -0.00070 -0.00123 -0.00135 -0.00101 -0.00154 -0.00021 -0.00007 -0.00025 -0.00010 -0.00011 -0.00023 -0.00001 -0.00013 0.00070 0.00055 0.00019 0.00004 -0.00054 -0.00042 -0.00003 0.00009 2.68265 2.75983 2.64554 1.91823 1.91823 2.25436 2.67175 2.67250 2.91492 2.09578 2.09574 2.66966 2.06830 2.65608 2.06840 2.68647 2.69664 2.07262 2.07265 2.78037 2.08898 2.08905 2.04268 2.11004 2.10885 2.06430 2.17642 2.01686 2.08991 1.82972 1.93476 1.93512 1.93209 1.93200 1.89988 2.09186 2.11892 2.07241 2.10001 2.07387 2.10931 2.11439 2.10626 2.06254 2.11338 2.08096 2.08884 2.10868 2.08504 2.08946 1.95632 1.90491 1.90478 1.91275 1.91268 1.87038 3.13398 3.14175 -0.00055 3.14046 -3.13953 -1.05411 1.05816 -0.00198 3.13961 3.13816 -0.00343 3.13952 -0.00222 -0.00147 3.13996 -3.14013 0.00089 0.00092 -3.14125 -3.14048 1.02043 -1.01838 1.05550 -1.06678 -3.10559 -1.05289 3.10802 1.06921 0.00075 -3.14101 -3.14070 0.00073 0.00038 3.14157 -3.14063 0.00056 -3.14106 0.00070 0.00053 -3.14090 3.14050 -0.00069 -0.00109 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001593 0.000179 0.009568 0.002115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.130476e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 4 5 8 21 22 12 6 7 11 13 14 9 15 10 16 9 10 17 18 12 19 20 1.4198 1.4602 1.3995 1.0148 1.0148 1.1923 1.4137 1.4141 1.5424 1.1091 1.1091 1.4127 1.0943 1.4057 1.0944 1.4217 1.4271 1.0967 1.0967 1.4712 1.1055 1.1056 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0016|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 8 8 21 1 1 6 1 1 1 11 11 13 4 4 9 4 4 10 2 2 9 6 6 8 7 7 8 5 5 5 12 12 19 1 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 21 22 22 6 7 7 11 13 14 13 14 14 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 12 19 20 19 20 20 117.1158 120.8979 120.8325 118.2693 124.7233 115.5219 119.7548 104.8597 110.8555 110.8869 110.6696 110.6726 108.8696 119.8496 121.4094 118.741 120.3147 118.8467 120.8386 121.1276 120.713 118.1594 121.0978 119.2514 119.6508 120.8237 119.4614 119.7149 112.0638 109.1699 109.1363 109.6065 109.6096 107.1269 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A35 3 12 11 15 -1 179.573 -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 5 5 4 4 4 21 21 22 22 1 1 7 7 1 1 6 6 1 1 1 13 13 13 14 14 14 4 4 15 15 4 4 16 16 2 2 10 10 2 2 9 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 4 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 6 7 11 13 14 9 10 9 10 9 15 9 15 10 16 10 16 12 19 20 12 19 20 12 19 20 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 0.0738 180.0459 -179.9246 -60.4605 60.5913 -0.0936 179.8766 179.6843 -0.3455 179.8827 -0.1283 -0.0883 179.9007 -179.9261 0.0464 0.0474 -179.9801 -179.876 58.5069 -58.2781 60.5354 -61.0816 -177.8667 -60.2485 178.1344 61.3493 0.0549 -179.963 -179.9345 0.0476 0.028 180.0119 -179.9439 0.04 -180.0097 0.0083 0.0194 -179.9627 179.9681 -0.0158 -0.0609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:11,9,10,6,7,12,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1/rA:22ONN1C3CC3C3C3C3C3CC2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s2;s6s8;s7s8;s5;s3s11;s5;s5;s6;s7;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580993 0.000000 4.750775 9.901874 0.000000 1.386663 4.201935 5.900891 0.000000 1.454345 6.482224 3.473971 2.429617 0.000000 2.477319 3.732810 6.199594 1.396660 2.880353 0.000000 2.323547 3.723535 7.069629 1.410220 3.668866 2.453608 0.000000 4.159933 1.424641 8.526853 2.779820 5.084179 2.432872 2.428184 0.000000 3.717337 2.453638 7.580377 2.404921 4.276219 1.398213 2.814043 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-0.00962 0.00252 0.01040 -0.03195 -0.00248 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.85938 0.94120 0.90381 0.99623 1.22738 1.22751 0.18614 0.39651 0.39730 1.15922 0.83113 0.82970 0.79364 0.94353 1.10086 1.06527 0.19937 0.38615 0.32502 1.16035 0.82967 0.94776 0.72206 0.96947 0.88838 0.88960 0.17642 0.19997 0.20038 1.17438 0.81407 0.77396 0.26529 0.76156 0.89534 0.90979 -0.05183 0.07148 0.02692 1.17440 0.81417 0.74881 0.62517 0.79893 0.89665 0.89605 0.03700 0.14690 0.13630 1.17428 0.81415 0.74717 0.50359 0.92972 0.85744 0.87076 0.04635 0.22153 0.18238 1.17433 0.81409 0.75102 0.53493 0.92710 0.84329 0.86789 0.05997 0.20259 0.19978 1.17441 0.81412 0.76686 0.32782 0.82512 0.86092 0.88321 -0.07181 0.04595 -0.00632 1.17429 0.81412 0.74420 0.53553 0.91630 0.85386 0.87621 0.10879 0.18510 0.17552 1.17431 0.81414 0.74837 0.51490 0.92844 0.85129 0.86342 0.11232 0.19626 0.15116 1.17421 0.81421 0.72606 0.65336 0.84845 0.93242 0.92397 0.05827 0.17161 0.15729 1.17459 0.81378 0.78170 0.31492 0.88864 0.82934 0.83123 0.16059 0.18566 0.18455 0.51469 0.25911 0.51444 0.25811 0.52023 0.23137 0.51463 0.23217 0.51857 0.25407 0.51849 0.25147 0.49575 0.23797 0.49638 0.23750 0.50665 0.21216 0.50654 0.21267 -4.2955 -1.8230 -0.0214 4.6664 -80.9530 -72.3661 -69.0407 -4.2313 13.0881 -2.4507 -6.8331 1.7539 5.0792 -4.2313 13.0881 -2.4507 -254.6751 -65.6097 14.5785 -22.6618 -111.3769 32.2336 -18.8981 -23.0976 9.0882 29.5121 -4486.0628 -345.5513 -294.3796 -483.0177 522.8302 -278.1396 103.5077 133.5149 93.8276 -801.2126 -710.5915 -98.8445 73.4066 64.3566 -99.2242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,9,10,6,7,12,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1/rA:22ONN1C3CC3C3C3C3C3CC2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s2;s6s8;s7s8;s5;s3s11;s5;s5;s6;s7;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.666297 0.000000 4.851947 9.968436 0.000000 1.419806 4.250173 5.997547 0.000000 1.460170 6.533330 3.540358 2.457193 0.000000 2.510197 3.749894 6.227277 1.413714 2.893888 0.000000 2.397045 3.741826 7.230352 1.414149 3.727730 2.445971 0.000000 4.267329 1.399469 8.630538 2.850709 5.159521 2.468186 2.463390 0.000000 3.779166 2.457020 7.605696 2.445915 4.305951 1.412729 2.818693 1.421734 0.000000 3.702171 2.456661 8.441455 2.445906 4.901633 2.825308 1.405674 1.427095 2.443963 0.000000 2.380422 7.939503 2.663456 3.721857 1.542443 4.401985 4.765653 6.545760 5.805933 6.081715 0.000000 3.714588 9.022612 1.192273 4.933496 2.499680 5.326996 6.108244 7.656037 6.733140 7.361773 1.471202 0.000000 2.124911 6.508551 3.637055 2.764143 1.109081 2.859015 4.081301 5.189219 4.207477 5.113871 2.194736 2.779738 0.000000 2.125281 6.512135 3.633292 2.765554 1.109055 2.862142 4.081977 5.192397 4.211331 5.115519 2.194754 2.777556 1.804352 0.000000 2.802457 4.618351 5.543065 2.192847 2.595505 1.094308 3.447680 3.447492 2.163347 3.919389 4.130386 4.784668 2.368822 2.371785 0.000000 2.574206 4.633051 7.357616 2.165872 4.029917 3.430449 1.094426 3.459335 3.913010 2.179663 4.748807 6.185006 4.515973 4.515583 4.345969 0.000000 4.674084 2.698884 8.009710 3.435161 4.956330 2.170910 3.915398 2.183336 1.096741 3.442068 6.494781 7.254165 4.724871 4.729357 2.474845 5.009664 0.000000 4.563619 2.697159 9.384478 3.435580 5.860583 3.921987 2.166835 2.188837 3.441613 1.096719 6.930722 8.271919 6.114497 6.115658 5.016103 2.506153 4.354995 0.000000 2.596258 8.146164 3.210058 3.949926 2.172819 4.787928 4.816329 6.757029 6.146126 6.163887 1.105508 2.116153 2.528866 3.099856 4.649483 4.653122 6.902512 6.931500 0.000000 2.593832 8.146940 3.209317 3.948589 2.172419 4.788605 4.813742 6.757337 6.147410 6.162367 1.105555 2.116228 3.099526 2.530165 4.650782 4.648908 6.904771 6.929282 1.778835 0.000000 6.266536 1.014753 10.278940 4.851897 6.964035 4.082892 4.566775 2.108726 2.677998 3.379300 8.436678 9.409257 6.847322 6.851073 4.776601 5.526343 2.488737 3.708935 8.705573 8.706851 0.000000 6.228944 1.014761 10.729190 4.847354 7.234639 4.571735 4.069915 2.108072 3.377540 2.672208 8.569204 9.734317 7.268507 7.272930 5.512503 4.792738 3.710241 2.480914 8.708950 8.710177 1.742084 0.000000 3.6873556 0.3283271 0.3026510 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= 137 137 137 137 137 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 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= 4278 NPrTT= 22018 LenC2= 3884 LenP2D= 13496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.63D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.761856859636 -532.797056325693 -0.035199466056 -532.877022882261 -0.079966556568 -532.618308216341 0.258714665920 -532.925034380385 -0.306726164044 -532.945850918453 -0.020816538067 -532.946157740185 -0.000306821732 -532.946198943126 -0.000041202941 -532.946203265228 -0.000004322102 -532.946198937799 0.000004327430 -532.946198804464 0.000000133335 -532.946199047798 -0.000000243335 -532.946199058594 -0.000000010795 -532.946199070126 -0.000000011532 -532.946199071589 -0.000000001463 -532.946199071643 -0.000000000054 -532.946199071647 -0.000000000004 -532.946199072 17 5.307794902466e+02 -2.470460257203e+03 7.923692107521e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68998732e+00 -7.17229983e-01 -8.43208329e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013654891 -0.000601157 0.002685948 0.010118687 -0.005971887 -0.003967527 0.062969700 0.040173469 -0.041203627 -0.000405357 -0.009301674 0.010154267 -0.003041069 -0.008025781 0.007648476 0.003741180 0.002378178 -0.002958009 0.000622104 0.000878644 -0.001841353 -0.018676323 0.004126929 0.002245392 -0.004170590 0.000892139 -0.001470421 -0.006789112 -0.000840383 0.000649107 -0.001934458 -0.008646111 0.010164081 -0.049517506 -0.035023930 0.036637036 0.003451902 0.002764055 -0.003720849 0.003001855 0.003636363 -0.002605682 0.003583684 0.003047088 -0.003489974 0.002550501 -0.001483251 0.001654601 -0.003281730 0.003016919 -0.003336505 -0.003787005 -0.002502000 0.003019331 -0.001425080 0.008001002 -0.003055641 -0.000815528 0.001397993 -0.008200958 -0.004193182 0.008550672 -0.007953966 -0.005657564 -0.006467278 0.008946275 0.062969700 0.014690099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -532.956194245330 -532.956636485996 -0.000442240666 -532.956641898654 -0.000005412659 -532.956641996650 -0.000000097996 -532.956644008853 -0.000002012203 -532.956663482221 -0.000019473368 -532.956663575254 -0.000000093033 -532.956663542700 0.000000032553 -532.956663584178 -0.000000041478 -532.956663586645 -0.000000002466 -532.956663586728 -0.000000000083 -532.956663586743 -0.000000000016 -532.956663586729 0.000000000015 -532.956663587 13 5.302465032848e+02 -2.455785569363e+03 7.854252723247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.792709 -14.019584 -14.006147 -9.973866 -9.955587 -9.955168 -9.953189 -9.949109 -9.907801 -9.903829 -9.903498 -9.903362 -0.968563 -0.842813 -0.838578 -0.765608 -0.736657 -0.678947 -0.660132 -0.609973 -0.560565 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22.438921 22.526030 22.541149 22.576139 22.618637 22.628120 22.699724 22.773888 31.477268 31.493972 41.562427 29.116264 22.047926 22.047297 15.959109 15.949808 15.957204 15.956254 15.958019 15.955189 15.954939 15.955367 15.955286 2.514591 2.212623 1.841903 1.592696 1.595291 1.591850 1.794530 1.663779 1.436964 1.600275 1.288075 1.370806 1.373203 0.976587 1.790342 1.429472 1.255201 1.338115 1.205641 1.285960 1.630518 1.040596 1.636325 1.959748 1.444911 1.516818 1.406933 1.939366 1.726941 1.159600 1.690932 1.362730 1.839644 1.698273 1.744478 1.723053 1.425546 1.383813 1.294755 1.178333 1.792236 1.423368 1.345035 1.350094 1.675762 1.320227 1.516974 1.365676 1.590423 1.653756 1.787204 1.086813 1.459741 1.597263 1.002218 1.418315 1.257389 1.383173 1.430244 1.323187 1.672644 1.337025 1.581274 1.680586 1.772122 1.442373 1.809197 1.868496 1.416611 2.316479 1.511461 1.450992 2.061439 2.574357 2.356462 1.406959 1.883564 1.655878 2.178812 1.620386 1.874281 2.216167 2.390355 2.979077 1.895224 2.516059 1.920532 2.325890 2.433913 2.302606 3.126642 2.822420 2.760459 3.279229 3.080991 3.065900 3.018754 2.982193 2.998099 2.935900 2.922671 3.042779 3.050228 2.456118 3.019945 2.710034 2.771776 2.578927 2.685836 2.798020 3.596549 2.766627 2.930354 3.411230 3.132011 5.386595 57.410196 57.414912 57.402484 57.405976 57.407995 57.382878 57.390106 57.397037 57.381691 80.061510 80.070916 105.841651 5.302465032848D+02 PT839.100S 2018-03-19T10:06:35.000+01:00 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 N N C C C C C C C C C H H H H H H H H H H -0.267731 -0.633914 0.015947 0.359034 -0.274377 -0.347376 -0.374993 0.379720 -0.383914 -0.354600 -0.459850 -0.164982 0.226199 0.227449 0.248395 0.253202 0.227364 0.230041 0.266285 0.266116 0.281198 0.280787 0.00000 -9.95517 -9.95319 -9.94911 -9.90780 -9.90383 -9.90350 -9.90336 -0.96856 -0.84281 -0.83858 -0.76561 -0.73666 -0.67895 -0.66013 -0.60997 -0.56056 -0.54013 -0.49802 -0.47713 -0.47437 -0.45707 -0.44030 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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 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 -18.79271 -14.01958 -14.00615 -9.97387 -9.95559 -9.95517 -9.95319 -9.94911 -9.90780 -9.90383 -9.90350 -9.90336 -0.96856 -0.84281 -0.83858 -0.76561 -0.73666 -0.67895 -0.66013 -0.60997 -0.56056 -0.54013 -0.49802 -0.47713 -0.47437 -0.45707 -0.44030 -0.41311 -0.40098 -0.38244 -0.38114 -0.37210 -0.35224 -0.34284 -0.31901 -0.30541 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13232 0.85937 0.94217 0.91136 0.98275 1.23556 1.21376 0.20538 0.40250 0.39247 1.15901 0.83145 0.80827 0.75490 0.94574 1.12633 1.08669 0.19605 0.42427 0.36935 1.16045 0.82962 0.95435 0.74739 0.93751 0.88509 0.88487 0.19191 0.21077 0.21104 1.17441 0.81412 0.77027 0.29152 0.74768 0.89235 0.90423 -0.04576 0.07408 0.03266 1.17440 0.81420 0.74628 0.62306 0.79835 0.89954 0.88686 0.03493 0.14762 0.13349 1.17433 0.81417 0.74755 0.51941 0.92176 0.84853 0.86425 0.03724 0.21512 0.17822 1.17435 0.81412 0.75008 0.54527 0.91599 0.84122 0.86772 0.04798 0.20552 0.19744 1.17442 0.81415 0.76705 0.31072 0.82663 0.85614 0.87851 -0.06528 0.00303 -0.06418 1.17431 0.81415 0.74202 0.55112 0.90584 0.85405 0.87166 0.13660 0.19353 0.17633 1.17433 0.81418 0.74569 0.53125 0.91641 0.84977 0.86310 0.14386 0.19528 0.15645 1.17422 0.81420 0.72834 0.64852 0.84584 0.93136 0.92417 0.05665 0.17065 0.15912 1.17466 0.81384 0.78607 0.34178 0.86403 0.81857 0.81996 0.16272 0.18425 0.18334 0.51286 0.26669 0.51285 0.26664 0.51708 0.24227 0.51252 0.24295 0.51526 0.26890 0.51513 0.26629 0.50156 0.23157 0.50151 0.23155 0.49620 0.20052 0.49609 0.20091 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 N N C C C C C C C C C H H H H H H H H H H -0.277636 -0.702062 -0.013006 0.344449 -0.258727 -0.320579 -0.359693 0.498808 -0.419609 -0.390321 -0.453059 -0.149219 0.220450 0.220509 0.240650 0.244531 0.215839 0.218587 0.266869 0.266938 0.303280 0.302999 0.00000 -2.03380724e+00 -4.17511672e-01 2.58321959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1694 -1.0612 0.6566 5.3179 -73.4756 -73.4141 -70.3131 -9.5423 10.0125 -2.2655 -1.0747 -1.0132 2.0879 -9.5423 10.0125 -2.2655 -291.6349 -65.0114 17.3119 -26.8430 -90.8074 53.4340 -21.2103 -22.9777 11.3294 34.4365 -4275.9309 -370.5783 -313.1779 -651.6578 456.8053 -325.6199 113.6942 139.6778 102.3048 -833.7499 -742.2478 -106.7198 78.9400 71.1130 -118.2443 0 -532.9566636 4.533E-9 2.93E-4 -0.7990116,-0.7532711,1.5522828,-7.0944378,7.4440709,-1.684321 C01 [X(C9H10N2O1)] -2.0338072 -0.4175117 0.258322 @ -0.000102990 -0.000112018 0.000192708 -0.000077732 -0.000061438 0.000034909 0.001104175 0.000772642 -0.000852135 0.000299053 -0.000067779 0.000088776 -0.000014889 0.000081765 -0.000211542 -0.000103560 -0.000002904 0.000006051 -0.000273683 0.000035884 -0.000090511 0.000480939 0.000078691 0.000004258 -0.000109046 -0.000061665 0.000072057 0.000032764 0.000030417 -0.000052109 -0.000079556 -0.000172558 0.000163990 -0.001002372 -0.000717986 0.000874798 -0.000041349 0.000049512 0.000005530 -0.000038882 -0.000019991 -0.000026247 0.000083532 0.000066151 -0.000078679 0.000071218 -0.000030629 0.000045010 0.000045998 0.000045226 -0.000036120 -0.000025810 -0.000031756 0.000035771 -0.000030843 0.000042823 -0.000073274 0.000023258 0.000072406 -0.000074399 -0.000101018 0.000138659 -0.000193896 -0.000139207 -0.000135453 0.000165055 152.10909999999996 AuxInfo=1/0/N:11,9,10,6,7,12,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1/rA:22ONN1C3CC3C3C3C3C3CC2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s2;s6s8;s7s8;s5;s3s11;s5;s5;s6;s7;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000276282 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,9,10,6,7,12,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1/rA:22ONN1C3CC3C3C3C3C3CC2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s2;s6s8;s7s8;s5;s3s11;s5;s5;s6;s7;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2040.inp" -scrdir="/scratch/" chk=000276282-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.001106 0.000300 0.012954 0.004197 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.544129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.1571385849 140 328 140 43 43 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 0 152.10909999999996 AuxInfo=1/0/N:11,9,10,6,7,12,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1/rA:22ONN1C3CC3C3C3C3C3CC2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s2;s6s8;s7s8;s5;s3s11;s5;s5;s6;s7;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.666297 0.000000 4.851946 9.968436 0.000000 1.419806 4.250173 5.997547 0.000000 1.460170 6.533329 3.540357 2.457193 0.000000 2.510198 3.749893 6.227277 1.413714 2.893888 0.000000 2.397045 3.741826 7.230351 1.414149 3.727730 2.445970 0.000000 4.267329 1.399469 8.630537 2.850709 5.159521 2.468185 2.463390 0.000000 3.779166 2.457021 7.605695 2.445914 4.305950 1.412729 2.818694 1.421735 0.000000 3.702171 2.456661 8.441454 2.445905 4.901633 2.825308 1.405674 1.427095 2.443963 0.000000 2.380422 7.939504 2.663456 3.721857 1.542444 4.401986 4.765653 6.545760 5.805933 6.081715 0.000000 3.714587 9.022612 1.192273 4.933496 2.499680 5.326996 6.108243 7.656036 6.733139 7.361772 1.471201 0.000000 2.124911 6.508551 3.637055 2.764143 1.109081 2.859015 4.081300 5.189219 4.207476 5.113871 2.194737 2.779738 0.000000 2.125280 6.512135 3.633292 2.765554 1.109054 2.862142 4.081977 5.192396 4.211330 5.115519 2.194755 2.777556 1.804352 0.000000 2.802457 4.618351 5.543064 2.192847 2.595504 1.094309 3.447680 3.447493 2.163347 3.919389 4.130386 4.784667 2.368822 2.371784 0.000000 2.574206 4.633051 7.357615 2.165872 4.029917 3.430449 1.094426 3.459335 3.913010 2.179662 4.748807 6.185005 4.515973 4.515583 4.345969 0.000000 4.674084 2.698885 8.009710 3.435161 4.956329 2.170909 3.915398 2.183336 1.096741 3.442068 6.494781 7.254164 4.724870 4.729356 2.474845 5.009664 0.000000 4.563619 2.697159 9.384478 3.435580 5.860582 3.921987 2.166835 2.188836 3.441613 1.096719 6.930722 8.271918 6.114496 6.115658 5.016103 2.506153 4.354995 0.000000 2.596258 8.146164 3.210057 3.949926 2.172820 4.787929 4.816329 6.757029 6.146126 6.163887 1.105509 2.116153 2.528866 3.099856 4.649483 4.653122 6.902512 6.931500 0.000000 2.593832 8.146941 3.209317 3.948590 2.172420 4.788606 4.813742 6.757338 6.147411 6.162367 1.105555 2.116228 3.099527 2.530166 4.650782 4.648908 6.904771 6.929282 1.778835 0.000000 6.266537 1.014753 10.278939 4.851897 6.964034 4.082892 4.566775 2.108726 2.677998 3.379300 8.436678 9.409256 6.847321 6.851072 4.776601 5.526342 2.488737 3.708935 8.705573 8.706851 0.000000 6.228944 1.014760 10.729189 4.847354 7.234638 4.571734 4.069914 2.108072 3.377539 2.672208 8.569203 9.734316 7.268506 7.272929 5.512502 4.792738 3.710241 2.480914 8.708950 8.710178 1.742084 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,9,10,6,7,12,5,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1/rA:22ONN1C3CC3C3C3C3C3CC2HHHHHHHHHH/rB:;;s1;s1;s4;s4;s2;s6s8;s7s8;s5;s3s11;s5;s5;s6;s7;s9;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.6873557 0.3283271 0.3026510 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= 4278 NPrTT= 22018 LenC2= 3884 LenP2D= 13496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.63D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.780711849190 -532.805458845876 -0.024746996687 -532.870529958007 -0.065071112130 -532.683463538864 0.187066419143 -532.945387001084 -0.261923462220 -532.956114390473 -0.010727389389 -532.956605527329 -0.000491136856 -532.956671204061 -0.000065676732 -532.956674865321 -0.000003661260 -532.956708211263 -0.000033345942 -532.956707699361 0.000000511901 -532.956708349882 -0.000000650521 -532.956708369714 -0.000000019832 -532.956708394833 -0.000000025119 -532.956708396506 -0.000000001672 -532.956708396583 -0.000000000078 -532.956708396593 -0.000000000010 -532.956708396589 0.000000000004 -532.956708397 18 5.302462074330e+02 -2.455784927023e+03 7.854248726088e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 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= 6.04D-15 1.45D-09 XBig12= 3.25D+02 1.08D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.42D+02 3.28D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 7.35D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 7.34D-04 4.32D-03. 44 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 6.66D-08 2.51D-05. 7 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 6.64D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 1.09D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.056 -4.387 107.096 -0.059 0.010 54.923 299.502 -14.043 226.690 -0.177 0.035 82.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.600S 2018-03-19T10:09:17.000+01:00 -18.79271 -14.01959 -14.00615 -9.97387 -9.95559 -9.95517 -9.95319 -9.94912 -9.90781 -9.90384 -9.90351 -9.90338 -0.96857 -0.84282 -0.83858 -0.76562 -0.73666 -0.67895 -0.66013 -0.60998 -0.56057 -0.54014 -0.49803 -0.47713 -0.47438 -0.45707 -0.44031 -0.41312 -0.40098 -0.38244 -0.38114 -0.37211 -0.35225 -0.34285 -0.31901 -0.30541 -0.30240 -0.29748 -0.29273 -0.28580 -0.23809 -0.22555 -0.16117 -0.03785 -0.02104 -0.01436 -0.00684 0.04717 0.06137 0.06372 0.09145 0.10517 0.10985 0.11178 0.12181 0.14126 0.15242 0.15525 0.15888 0.16628 0.18175 0.20093 0.21550 0.21741 0.21948 0.24730 0.25438 0.27502 0.27884 0.29160 0.30100 0.30181 0.31708 0.33410 0.33635 0.35169 0.35372 0.35704 0.37648 0.38454 0.38798 0.39677 0.40691 0.40863 0.42700 0.43767 0.44047 0.45502 0.46002 0.46777 0.49133 0.49335 0.52439 0.53645 0.60358 0.62417 0.62450 0.63297 0.64975 0.66076 0.67431 0.73135 0.78191 0.80278 0.81839 0.85183 0.87697 0.90025 0.90963 0.92465 0.93069 0.95939 0.98955 1.02584 1.04759 1.05311 1.07132 1.11216 1.11860 1.14078 1.20181 1.26061 1.29761 1.31683 1.34636 1.39735 1.47725 1.79814 22.27110 22.43891 22.52602 22.54114 22.57613 22.61863 22.62811 22.69971 22.77388 31.47727 31.49397 41.56243 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 N N C C C C C C C C C H H H H H H H H H H -0.277630 -0.702019 -0.012995 0.344491 -0.258821 -0.320604 -0.359686 0.498721 -0.419645 -0.390269 -0.453056 -0.149229 0.220470 0.220533 0.240638 0.244561 0.215864 0.218586 0.266870 0.266940 0.303283 0.302997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.277630 -0.095739 -0.012995 0.344491 0.182182 -0.079965 -0.115125 0.498721 -0.203781 -0.171683 0.080753 -0.149229 0.00000 -2.08499046e+00 1.71823735e-01 5.86948570e-03 1.76055769e+02 -4.38704331e+00 1.07096324e+02 -5.94345649e-02 9.89772714e-03 5.49233550e+01 -9.5537 -0.0003 0.0005 0.0007 6.8400 13.7897 32.1855 68.2836 77.7583 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 31.9501 68.2563 77.7412 124.5630 156.6600 184.9414 264.5904 304.7838 331.7664 335.9614 352.5211 371.7275 413.6830 418.5888 510.7433 515.1665 547.3627 637.1321 710.7866 744.0907 790.7822 812.2264 818.8365 827.0829 910.7138 940.3686 949.0139 992.1539 1004.9167 1016.9452 1062.1153 1069.6468 1127.9957 1178.3670 1182.0965 1209.5889 1272.9176 1288.5518 1306.8349 1314.9981 1373.9120 1392.9288 1439.4734 1449.6704 1489.2832 1513.1099 1589.1793 1633.9549 1648.4518 2208.9565 2960.7741 3014.0102 3019.6406 3075.3641 3123.3952 3126.1744 3157.1025 3164.9797 3576.2353 3716.2990 5.5775 7.3621 3.2814 2.2283 5.5331 5.9510 5.6134 1.1885 1.0579 3.7297 6.9492 3.6236 2.7804 3.8338 2.2586 8.6320 5.1531 6.6799 3.2985 6.2767 1.2938 1.2333 1.6226 5.8395 1.3897 1.3463 4.4788 3.5222 4.0191 1.4636 1.5685 3.4827 1.1958 1.2445 1.1408 2.7175 1.1077 1.3645 1.6479 2.2047 1.9228 2.6671 3.5114 1.0791 1.1497 2.5616 7.2579 1.5314 2.7222 12.4398 1.0552 1.0586 1.1078 1.1024 1.0890 1.0886 1.0945 1.0954 1.0448 1.1041 0.0034 0.0202 0.0117 0.0204 0.0800 0.1199 0.2315 0.0650 0.0686 0.2480 0.5088 0.2950 0.2803 0.3958 0.3471 1.3498 0.9096 1.5976 0.9819 2.0475 0.4767 0.4794 0.6410 2.3536 0.6791 0.7014 2.3766 2.0428 2.3913 0.8918 1.0425 2.3477 0.8965 1.0181 0.9392 2.3426 1.0575 1.3348 1.6581 2.2462 2.1385 3.0490 4.2869 1.3362 1.5024 3.4554 10.7996 2.4089 4.3583 35.7633 5.4500 5.6658 5.9514 6.1431 6.2592 6.2684 6.4274 6.4647 7.8732 8.9838 0.2537 2.2829 11.3956 5.4960 0.0650 7.1143 1.7173 322.8836 9.2600 1.9592 2.3310 1.0373 0.0054 1.5259 23.8235 0.2385 9.7025 0.3290 0.5565 37.4126 19.0113 17.8674 68.1273 0.1808 0.1736 0.1987 13.3404 7.3007 75.7499 1.2364 0.3109 4.5924 21.1389 28.7300 0.8633 291.4376 0.1521 5.4660 3.2245 14.3442 19.6829 33.4161 3.9542 11.8000 75.4338 280.1181 1.1336 48.1628 130.3668 13.3200 34.0643 4.8962 31.8873 9.3099 14.9392 34.3745 16.5468 4.5469 68.6938 20.1142 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 0.31 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 -0.24 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.06 0.00 0.00 0.13 -0.07 -0.02 -0.20 0.07 0.02 -0.20 0.00 0.00 -0.41 0.00 0.00 0.15 0.00 0.00 -0.22 0.00 0.00 0.34 -0.11 0.04 -0.08 0.11 -0.04 -0.08 0.00 0.00 0.14 0.00 0.00 0.36 0.00 -0.22 0.00 -0.11 0.21 0.00 0.30 0.37 0.00 -0.02 -0.15 0.00 0.02 -0.20 0.00 -0.12 -0.11 0.00 0.06 -0.07 0.00 -0.07 0.08 0.00 -0.16 0.00 0.00 0.04 0.05 0.00 -0.04 -0.09 0.01 0.11 0.12 0.00 0.04 -0.21 0.00 0.05 -0.20 0.00 -0.18 -0.17 0.00 0.16 -0.09 0.00 -0.25 0.02 0.00 0.10 0.11 0.00 -0.14 -0.09 0.01 -0.13 -0.07 0.01 -0.20 0.24 0.01 -0.04 0.28 0.00 0.00 0.00 0.10 0.00 0.00 -0.14 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 -0.07 0.16 0.07 0.05 -0.15 -0.07 0.05 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 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