Gaussian 09 GINC-KIMIK2032 CBGUSER 000193631 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:11,12,6,7,10,5,9,8,13,2,1,3,4/E:(3,4)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s5;s11;s3s4s12;s6;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20642.inp" -scrdir="/scratch/" chk=000193631.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 6 6 7 7 8 9 10 11 11 12 12 8 19 9 20 13 21 13 6 7 11 9 14 8 15 10 10 16 12 17 13 18 1.3685 0.9914 1.3669 0.9922 1.3788 0.9952 1.2101 1.3971 1.4036 1.478 1.4079 1.0875 1.4036 1.0838 1.4024 1.3993 1.0842 1.3382 1.1003 1.473 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 13 6 6 7 5 5 9 5 5 8 1 1 7 2 2 6 8 8 9 5 5 12 11 11 13 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 7 11 11 9 14 14 8 15 15 7 10 10 6 10 10 9 16 16 12 17 17 13 18 18 4 12 12 112.4543 112.4259 112.3938 121.1054 118.8308 120.0595 118.3903 122.1675 119.4405 118.298 120.5163 121.1847 122.1524 115.0521 122.7955 115.0891 122.1852 122.7256 116.6827 120.184 123.1332 123.0683 115.2875 121.6424 120.9908 123.5197 115.4874 119.586 109.7462 130.6676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 21 21 7 7 11 11 6 6 11 11 6 6 7 7 5 5 14 14 5 5 15 15 1 1 7 7 2 2 6 6 5 5 17 17 11 11 18 18 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 8 9 9 13 13 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 10 6 10 4 12 9 14 9 14 8 15 8 15 12 17 12 17 2 10 2 10 1 10 1 10 9 16 9 16 8 16 8 16 13 18 13 18 3 4 3 4 -0.2424 179.8626 179.8897 0.0429 0.3192 -179.8086 0.4522 179.9915 179.6952 -0.7655 -0.0373 179.5969 -179.2711 0.3631 127.3734 -52.1477 -53.3754 127.1035 179.6052 -0.5489 0.053 179.8989 179.7942 -0.3189 0.1626 -179.9506 -179.8736 0.0727 0.2322 -179.8215 -179.9533 0.1021 0.2116 -179.7329 -179.663 -0.2128 -0.1716 179.2786 -178.8887 0.9648 1.619 -178.5275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4042 LenP2D= 13997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.32D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.01119 0.01677 0.01788 0.01960 0.01974 0.02029 0.02054 0.02057 0.02066 0.02074 0.02081 0.02094 0.02129 0.02147 0.02509 0.02861 0.05853 0.14801 0.15678 0.15996 0.16002 0.16029 0.16050 0.16151 0.16804 0.19934 0.21979 0.23134 0.23529 0.23652 0.24165 0.24517 0.25019 0.25594 0.26485 0.33691 0.34011 0.34410 0.35138 0.35335 0.35552 0.36048 0.40992 0.41610 0.44407 0.44730 0.45704 0.46027 0.48121 0.48959 0.49151 0.49451 0.50540 0.51467 0.57858 0.94179 RFO step: Lambda=-3.93591073D-08. 1 2 0.00034894 0.00000009 0.00000017 0.00000016 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 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 2.65253 1.86929 2.64901 1.86951 2.66460 1.88054 2.37588 2.68064 2.69429 2.77612 2.67074 2.06756 2.66199 2.07152 2.67487 2.66594 2.07043 2.58584 2.07811 2.78393 2.06716 1.93820 1.94234 1.89645 2.08628 2.05689 2.14001 2.09360 2.11189 2.07769 2.08482 2.10144 2.09692 2.14496 2.01938 2.11885 2.03359 2.13846 2.11114 2.07168 2.07576 2.13575 2.21948 2.03038 2.03332 2.10322 2.15354 2.02642 2.12290 1.93198 2.22830 0.00259 -3.13953 3.14102 -0.00064 -0.00019 -3.14139 0.00002 -3.14150 -3.14154 0.00013 -0.00007 3.14122 3.14149 -0.00041 3.14132 0.00015 -0.00024 -3.14141 -3.14158 0.00008 -0.00007 -3.14159 3.14106 0.00002 -0.00023 -3.14127 -3.14100 0.00060 0.00007 -3.14152 3.14154 -0.00006 -0.00012 3.14146 -3.14140 -0.00008 -0.00023 3.14108 3.14126 0.00009 -0.00008 -3.14125 0.00003 0.00001 0.00005 0.00001 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00004 0.00000 0.00005 0.00002 0.00002 -0.00003 0.00003 0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00003 0.00004 -0.00002 0.00000 -0.00001 -0.00009 -0.00007 0.00001 -0.00001 0.00008 -0.00008 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00002 0.00002 0.00003 -0.00005 0.00004 -0.00004 0.00000 0.00004 -0.00001 -0.00003 -0.00010 0.00012 -0.00002 0.00001 -0.00006 0.00004 -0.00003 0.00004 -0.00001 -0.00014 -0.00004 0.00005 0.00000 0.00003 0.00004 0.00008 0.00001 0.00016 0.00009 -0.00001 -0.00008 -0.00009 -0.00016 -0.00015 -0.00039 -0.00007 -0.00031 -0.00012 -0.00007 -0.00005 0.00000 0.00002 -0.00008 0.00010 -0.00001 0.00000 -0.00007 0.00009 0.00002 0.00004 0.00011 -0.00002 0.00006 -0.00024 -0.00030 0.00000 -0.00007 -0.00007 -0.00006 -0.00001 0.00000 0.00005 0.00002 0.00009 0.00002 0.00010 0.00000 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00006 0.00001 0.00002 -0.00003 -0.00016 0.00008 0.00001 -0.00009 -0.00004 0.00000 0.00004 -0.00006 -0.00001 0.00007 -0.00007 0.00004 0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00009 -0.00007 -0.00005 0.00000 0.00006 -0.00005 -0.00004 0.00009 -0.00006 -0.00002 0.00008 -0.00102 -0.00071 0.00011 0.00017 0.00014 -0.00025 -0.00002 0.00003 -0.00024 -0.00019 0.00000 0.00033 0.00023 0.00055 0.00023 0.00002 0.00000 -0.00021 0.00007 0.00000 0.00002 -0.00005 0.00037 0.00005 0.00004 -0.00028 -0.00037 -0.00032 -0.00007 -0.00002 -0.00003 -0.00008 0.00004 -0.00001 0.00004 0.00024 0.00025 0.00045 0.00024 -0.00018 0.00005 -0.00037 0.00008 0.00003 0.00013 0.00003 0.00015 0.00003 0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00006 0.00000 -0.00006 -0.00009 -0.00016 0.00007 0.00010 -0.00017 -0.00005 0.00001 0.00004 -0.00004 -0.00005 0.00009 -0.00005 0.00006 -0.00001 0.00005 -0.00007 0.00002 0.00002 0.00008 -0.00010 -0.00015 0.00012 0.00003 -0.00004 -0.00010 0.00014 -0.00010 0.00003 0.00007 -0.00116 -0.00075 0.00016 0.00018 0.00018 -0.00021 0.00006 0.00004 -0.00008 -0.00010 -0.00001 0.00024 0.00014 0.00039 0.00008 -0.00037 -0.00007 -0.00052 -0.00005 -0.00007 -0.00003 -0.00005 0.00039 -0.00004 0.00014 -0.00029 -0.00037 -0.00039 0.00003 0.00000 0.00001 0.00003 0.00003 0.00005 -0.00020 -0.00006 0.00025 0.00039 0.00017 -0.00024 0.00004 -0.00037 2.65261 1.86932 2.64913 1.86954 2.66476 1.88056 2.37590 2.68061 2.69427 2.77614 2.67071 2.06756 2.66202 2.07153 2.67482 2.66595 2.07044 2.58585 2.07813 2.78386 2.06716 1.93814 1.94225 1.89629 2.08635 2.05699 2.13985 2.09355 2.11190 2.07774 2.08478 2.10139 2.09702 2.14491 2.01944 2.11884 2.03364 2.13839 2.11115 2.07170 2.07584 2.13565 2.21933 2.03050 2.03336 2.10319 2.15344 2.02656 2.12280 1.93201 2.22837 0.00144 -3.14028 3.14118 -0.00046 -0.00002 3.14159 0.00008 -3.14146 3.14157 0.00003 -0.00008 3.14146 -3.14156 -0.00002 3.14140 -0.00022 -0.00030 3.14126 3.14155 0.00000 -0.00010 3.14154 3.14145 -0.00001 -0.00010 -3.14155 -3.14137 0.00021 0.00010 -3.14151 3.14155 -0.00003 -0.00009 3.14152 3.14158 -0.00015 0.00002 3.14147 3.14143 -0.00015 -0.00004 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.000932 0.000349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.839118e-08 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 6 6 7 7 8 9 10 11 11 12 12 8 19 9 20 13 21 13 6 7 11 9 14 8 15 10 10 16 12 17 13 18 1.4037 0.9892 1.4018 0.9893 1.41 0.9951 1.2573 1.4185 1.4258 1.4691 1.4133 1.0941 1.4087 1.0962 1.4155 1.4108 1.0956 1.3684 1.0997 1.4732 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 13 6 6 7 5 5 9 5 5 8 1 1 7 2 2 6 8 8 9 5 5 12 11 11 13 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 7 11 11 9 14 14 8 15 15 7 10 10 6 10 10 9 16 16 12 17 17 13 18 18 4 12 12 111.0506 111.2879 108.6588 119.5353 117.8511 122.6136 119.9543 121.0026 119.0431 119.4514 120.4037 120.1449 122.8971 115.7019 121.401 116.516 122.5246 120.9593 118.6986 118.9322 122.3692 127.1669 116.3322 116.5009 120.5058 123.389 116.1052 121.6333 110.6943 127.6724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 20 20 21 21 7 7 11 11 6 6 11 11 6 6 7 7 5 5 14 14 5 5 15 15 1 1 7 7 2 2 6 6 5 5 17 17 11 11 18 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 8 8 9 9 13 13 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 7 10 6 10 4 12 9 14 9 14 8 15 8 15 12 17 12 17 2 10 2 10 1 10 1 10 9 16 9 16 8 16 8 16 13 18 13 18 3 4 3 0.1486 -179.8818 179.9673 -0.0365 -0.011 180.0115 0.001 -179.9945 180.0029 0.0074 -0.0039 179.9787 -180.0059 -0.0233 179.9845 0.0087 -0.0135 180.0107 180.0007 0.0044 -0.0038 180.0 179.9693 0.0014 -0.0134 -179.9813 -179.9661 0.0344 0.004 -179.9956 179.9971 -0.0034 -0.0069 179.9926 180.011 -0.0048 -0.0133 179.9709 179.981 0.0052 -0.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:11,12,6,7,10,5,9,8,13,2,1,3,4/E:(3,4)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s5;s11;s3s4s12;s6;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757873 0.000000 7.365944 8.102163 0.000000 7.646688 7.532504 2.238913 0.000000 3.682155 3.621859 4.805437 4.436710 0.000000 4.158216 2.341506 5.849736 5.266504 1.397078 0.000000 2.426381 4.156480 5.245727 5.269822 1.403612 2.438866 0.000000 1.368462 3.661870 6.580359 6.637808 2.410037 2.791050 1.403641 0.000000 3.607408 1.366892 7.061967 6.639023 2.409258 1.407910 2.791890 2.384775 0.000000 2.337631 2.421615 7.415978 7.265639 2.829190 2.463847 2.463565 1.402356 1.399338 0.000000 4.921890 4.816339 3.589199 2.959579 1.478023 2.475456 2.496593 3.770695 3.760619 4.307122 0.000000 5.414322 5.862819 2.333057 2.440766 2.476611 3.567490 3.095687 4.438812 4.774335 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0.00373 0.01080 -0.00227 0.00281 -0.00669 0.00130 0.19979 -0.00480 0.00609 0.01539 0.03615 -0.01161 -0.02060 0.07674 -0.00177 -0.01950 0.03444 -0.00357 -0.01531 -0.04196 -0.03161 -0.02757 -0.04891 -0.00978 0.01788 0.02796 -0.02596 0.03319 -0.00915 -0.02316 -0.05697 0.03379 0.00082 -0.02092 -0.02334 -0.01996 0.00328 0.09130 -0.04649 0.05276 0.02902 0.11081 0.06080 -0.01303 -0.09534 -0.02644 -0.05875 -0.12596 -0.05075 0.17927 0.11601 -0.01095 0.02222 0.04105 -0.00666 0.10177 0.11529 0.01834 0.05133 0.04258 -0.41632 0.08432 0.04586 0.29423 -0.17035 0.03095 0.56048 0.07888 0.25267 -0.30501 -0.43150 0.59284 -0.28318 -0.46226 -0.29125 0.18846 0.08491 0.04986 0.03040 -0.10972 -0.00764 -0.00932 -0.49024 0.03791 -0.50064 0.02131 -0.00434 -0.00693 0.00237 0.00106 0.00052 -0.00168 -0.00032 -0.00789 0.00174 -0.02599 -0.00053 0.00095 0.01698 -0.00003 0.00038 -0.00001 -0.00008 -0.00103 0.00034 0.00028 0.00004 0.00057 0.00114 0.00029 0.00025 0.00023 0.01134 -0.00003 0.00001 -0.00541 -0.00461 -0.00832 -0.01694 0.00464 -0.04838 0.03614 -0.03435 0.06293 -0.04434 0.01649 0.05021 0.00682 0.01532 -0.01154 -0.00399 0.05357 -0.00657 0.04297 0.04195 -0.00740 0.00471 -0.08400 -0.00080 0.03385 0.01324 0.00228 0.00197 -0.02037 -0.01376 -0.00094 0.00979 0.04822 -0.00034 0.02809 -0.02824 -0.00033 1.38825 -0.05077 0.06016 0.13312 0.16430 0.03265 -0.22864 0.89596 0.08666 -0.12616 0.23068 0.16429 -0.10537 -0.05350 0.02882 -0.34632 -0.05660 -0.15656 0.31134 0.26920 0.18752 -0.04009 0.03505 -0.29987 -0.20985 0.23494 0.24393 -0.02186 -0.22789 -0.02846 -0.10441 0.36365 -0.08599 0.15368 0.23184 0.37692 -0.00493 0.19701 -0.02724 -0.00312 -0.18902 0.05803 -0.26725 -0.08011 -0.08258 0.01829 -0.05675 -0.08466 -0.06536 0.05742 0.07665 -0.01506 0.10687 -0.09775 1.04388 -0.27904 -0.23874 -0.92355 0.50728 -0.11327 -1.05686 -0.16603 -0.98512 0.71378 0.40731 0.08022 -0.08580 -0.17444 0.02215 0.04804 0.11633 0.31268 -0.15231 -0.44254 0.29379 0.13434 0.22907 0.00230 0.34258 -0.02507 -0.02213 0.03620 -0.04343 0.00427 0.02468 0.00482 -0.00030 0.04961 -0.01460 -0.00423 0.00123 -0.00043 0.00229 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13225 0.85949 0.94593 0.88896 1.17995 0.99305 1.30280 0.40405 0.21065 0.51421 1.13226 0.85948 0.94662 0.89001 1.01930 1.15574 1.29946 0.22156 0.39283 0.51168 1.13231 0.85943 0.95024 0.87895 1.02012 1.22147 1.22320 0.23166 0.45650 0.45988 1.13245 0.85924 0.97400 0.82630 1.25449 1.07945 1.07915 0.39072 0.30301 0.31927 1.17435 0.81395 0.76093 0.38004 0.91234 0.92683 0.77469 -0.16341 -0.26066 0.18680 1.17425 0.81407 0.74201 0.56828 0.89241 0.94208 0.82786 0.14901 0.21735 0.24533 1.17423 0.81407 0.73751 0.55846 0.90210 0.92100 0.84920 0.16635 0.23078 0.28419 1.17444 0.81396 0.78089 0.27019 0.94273 0.79496 0.80741 -0.10185 -0.04760 0.17549 1.17444 0.81399 0.78146 0.27298 0.90244 0.84495 0.79831 -0.09237 -0.06372 0.18587 1.17420 0.81413 0.73826 0.55587 0.93010 0.89872 0.85302 0.20425 0.13543 0.27047 1.17444 0.81391 0.76272 0.54441 0.92512 0.84491 0.82483 0.03230 0.16489 0.16079 1.17436 0.81408 0.75759 0.50479 0.88831 0.87403 0.87250 0.04901 0.18054 0.18300 1.17457 0.81397 0.80968 0.19782 0.91563 0.78721 0.77639 0.13319 0.11652 0.12194 0.51230 0.21351 0.51691 0.23079 0.51204 0.22786 0.50784 0.22514 0.50862 0.21887 0.48119 0.15798 0.48139 0.15808 0.47187 0.15020 1.6388 2.3413 0.4735 2.8968 -64.6895 -72.2726 -78.4910 -7.5872 -2.6069 -3.1242 7.1282 -0.4548 -6.6733 -7.5872 -2.6069 -3.1242 15.9984 32.0825 1.2858 1.6813 -6.3002 41.4571 3.0034 -1.5626 -7.5712 5.2640 -2510.3817 -661.0661 -159.8549 -345.8813 -90.8235 12.4934 -4.6805 2.2065 19.3099 -777.4064 -621.3911 -154.8766 -46.4109 -11.8214 -11.6927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,12,6,7,10,5,9,8,13,2,1,3,4/E:(3,4)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s5;s11;s3s4s12;s6;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852926 0.000000 7.408599 8.512772 0.000000 7.791940 7.465809 2.329924 0.000000 3.755734 3.703443 4.913054 4.409572 0.000000 4.219475 2.394030 6.118775 5.186611 1.418535 0.000000 2.470309 4.227502 5.265652 5.350636 1.425758 2.457446 0.000000 1.403656 3.736682 6.664892 6.705252 2.447883 2.817668 1.408663 0.000000 3.682425 1.401793 7.356106 6.582676 2.451873 1.413294 2.827093 2.431387 0.000000 2.386877 2.466131 7.606309 7.251512 2.847382 2.457434 2.462862 1.415480 1.410755 0.000000 5.008142 4.865450 3.653519 2.941929 1.469057 2.473353 2.539427 3.813206 3.777107 4.315523 0.000000 5.424074 6.163994 2.372059 2.452533 2.541547 3.774886 3.066177 4.470822 4.984683 5.281886 1.368369 0.000000 6.891394 7.307284 1.410048 1.257264 3.869825 4.927129 4.536167 5.937443 6.244148 6.685586 2.467658 1.473190 0.000000 5.312749 2.587471 6.270172 4.940987 2.192748 1.094108 3.457424 3.911569 2.166985 3.438417 2.692711 4.060723 4.953804 0.000000 2.731288 5.323672 4.677991 5.228582 2.194629 3.454315 1.096202 2.176448 3.923259 3.452658 2.787645 2.787645 4.221925 4.371908 0.000000 2.572517 2.762950 8.660606 8.347000 3.942616 3.462703 3.442448 2.168982 2.201278 1.095623 5.411026 6.355630 7.771380 4.357654 4.338351 0.000000 5.924756 4.879970 3.996568 2.585889 2.191035 2.633294 3.494015 4.638858 4.044616 4.878271 1.099687 2.103484 2.622439 2.381091 3.869207 5.957823 0.000000 4.934657 6.569906 2.475822 3.365187 2.869436 4.257792 2.852791 4.226250 5.272998 5.277888 2.171758 1.093894 2.187485 4.765755 2.203379 6.291367 3.107613 0.000000 0.989188 5.674350 6.931826 7.599211 3.951067 4.701585 2.537372 1.986506 4.411875 3.234851 5.000865 5.162184 6.590203 5.785661 2.374571 3.547379 6.011919 4.500666 0.000000 4.829330 0.989305 9.321162 8.390830 4.433950 3.240647 4.708341 3.935615 1.987641 2.533655 5.702578 6.953938 8.165057 3.561523 5.789254 2.410084 5.807832 7.259160 5.739463 0.000000 8.395127 9.269262 0.995136 2.391241 5.757162 6.882774 6.213464 7.618702 8.173646 8.510119 4.411894 3.231874 1.968852 6.917594 5.663842 9.577247 4.564306 3.460472 7.926803 10.114132 0.000000 1.5096678 0.3447535 0.2806608 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4024 LenP2D= 13903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.70D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.572929999223 -647.664356209795 -0.091426210572 -647.744595556594 -0.080239346799 -647.168951380807 0.575644175787 -647.782797928109 -0.613846547302 -647.836586112493 -0.053788184384 -647.840463593481 -0.003877480988 -647.840742480049 -0.000278886568 -647.840758535777 -0.000016055728 -647.840765271617 -0.000006735841 -647.840763075697 0.000002195920 -647.840762995254 0.000000080443 -647.840763168270 -0.000000173015 -647.840763180711 -0.000000012442 -647.840763192389 -0.000000011677 -647.840763192786 -0.000000000397 -647.840763192797 -0.000000000011 -647.840763192795 0.000000000003 -647.840763193 18 6.455549696981e+02 -2.947102403045e+03 9.385978417997e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.44748127e-01 9.21138953e-01 1.86286943e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009027527 0.029256695 -0.003034867 0.021672894 -0.021522577 0.006438372 -0.010491947 0.022906944 0.022184215 -0.019070093 -0.051974812 -0.047458231 -0.013852510 -0.003351705 -0.003109956 0.005190753 -0.000761434 -0.002462916 0.004852510 0.000346222 0.003589600 -0.001839749 -0.003958462 0.000853884 -0.007004978 0.001491618 -0.000902268 -0.008660557 -0.001915727 -0.000877197 0.021375840 -0.011319860 -0.010475492 -0.018224039 0.010687284 0.006979076 0.017394737 0.033328057 0.029329713 -0.000805101 -0.003334456 0.000163137 -0.004971745 0.006179635 -0.002301291 0.006654423 0.001733386 0.000529037 -0.005358453 -0.000861037 0.003483740 0.002146093 -0.001091806 -0.000636791 0.001790110 -0.002170630 0.000575767 -0.003157243 -0.001009279 -0.000277621 0.003331528 -0.002658055 -0.002589912 0.051974812 0.014076073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.856631206117 -647.856660433957 -0.000029227840 -647.856659842516 0.000000591442 -647.856660667284 -0.000000824768 -647.856660687364 -0.000000020081 -647.856660710261 -0.000000022897 -647.856660710731 -0.000000000470 -647.856660710760 -0.000000000029 -647.856660710762 -0.000000000002 -647.856660711 9 6.448969066817e+02 -2.927165633235e+03 9.289393004879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808572 -18.807198 -18.806782 -18.760474 -10.034843 -9.989491 -9.987465 -9.941243 -9.936232 -9.925991 -9.924152 -9.921370 -9.917346 -1.009597 -0.987716 -0.985318 -0.929404 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1.220506 1.253512 1.296702 1.387952 1.400976 1.561124 1.679344 1.711688 1.728164 22.228179 22.415797 22.497816 22.506576 22.605544 22.644084 22.688306 22.721287 22.762066 41.455694 41.491182 41.514870 41.538331 29.116885 29.116350 29.116864 29.117444 15.957646 15.956904 15.957000 15.955266 15.954187 15.953948 15.953538 15.953433 15.953473 2.505743 2.569516 2.593092 2.847418 1.583634 1.635709 1.701496 1.793500 1.636527 1.729253 1.752531 1.788353 1.467584 1.298484 1.656856 1.685429 1.556054 2.187298 1.595959 1.489442 1.277012 1.436231 1.776388 1.756487 1.548408 2.211075 2.231829 2.001727 1.338524 2.340309 1.783339 2.438094 1.493031 1.679181 1.629080 1.731766 1.870588 1.474616 1.472888 1.921817 1.570750 1.657540 1.295868 1.778148 1.838521 1.423921 2.357784 2.073182 2.208677 1.871013 1.291281 1.321788 1.575006 1.852326 1.323129 1.282050 1.283929 1.255216 1.458698 1.368906 1.346109 1.409477 1.723820 1.665629 1.448785 1.891605 2.017639 1.443099 2.491756 2.298538 1.690040 2.405550 2.360766 1.545843 1.761264 1.562988 2.341917 1.473622 2.318633 3.004929 2.609276 2.409703 2.372700 2.646495 2.688695 2.186189 2.699562 2.640483 2.612083 2.847881 2.640284 2.197939 2.276829 2.531033 2.683363 2.640502 2.671020 2.827510 3.056967 2.801549 2.968678 2.876808 2.883231 2.906645 2.672822 2.757494 2.786908 2.715670 2.792479 2.996697 3.004295 2.680945 2.673440 2.777448 2.824654 2.864842 4.846983 5.031446 5.147716 5.105127 57.410649 57.405327 57.404140 57.403078 57.399806 57.396888 57.399451 57.396583 57.380443 105.854870 105.846434 105.845133 105.842185 6.448969066817D+02 PT963.800S 2017-10-22T08:09:54.000+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 O O O O C C C C C C C C C H H H H H H H H -0.431318 -0.428928 -0.433760 -0.218089 0.494136 -0.572655 -0.637882 0.389376 0.381644 -0.574460 -0.248317 -0.298216 0.153076 0.274195 0.252301 0.260094 0.267014 0.272505 0.360821 0.360536 0.377928 0.00000 -9.98949 -9.98746 -9.94124 -9.93623 -9.92599 -9.92415 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1.71169 1.72816 22.22818 22.41580 22.49782 22.50658 22.60554 22.64408 22.68831 22.72129 22.76207 41.45569 41.49118 41.51487 41.53833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80857 -18.80720 -18.80678 -18.76047 -10.03484 -9.98949 -9.98746 -9.94124 -9.93623 -9.92599 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85944 0.94856 0.90008 1.16313 0.97508 1.31685 0.39495 0.21628 0.53148 1.13231 0.85944 0.94901 0.89974 1.00354 1.13601 1.31525 0.21344 0.39603 0.52955 1.13238 0.85936 0.95470 0.89378 1.00474 1.16706 1.26727 0.22428 0.40502 0.52514 1.13254 0.85917 0.97678 0.85246 1.27402 1.06799 1.03139 0.43094 0.24367 0.38331 1.17438 0.81396 0.76072 0.39713 0.91150 0.91772 0.77027 -0.15050 -0.39301 0.21151 1.17431 0.81404 0.74585 0.58219 0.90007 0.94158 0.79484 0.16775 0.17785 0.25244 1.17425 0.81407 0.73601 0.58463 0.90079 0.92172 0.83079 0.14023 0.21090 0.27788 1.17447 0.81396 0.77653 0.30678 0.93886 0.78518 0.80012 -0.10094 -0.04733 0.19558 1.17447 0.81400 0.77650 0.31051 0.89238 0.83584 0.79916 -0.09287 -0.05364 0.19908 1.17426 0.81414 0.74081 0.56145 0.92984 0.89498 0.83105 0.19791 0.11580 0.27293 1.17446 0.81391 0.76371 0.55317 0.91935 0.96541 0.69965 0.00391 0.14456 0.21469 1.17434 0.81408 0.75117 0.54164 0.88930 0.94816 0.78913 0.03397 0.11293 0.25494 1.17466 0.81394 0.80638 0.23812 0.88994 0.81795 0.72933 0.13119 0.06789 0.17624 0.50959 0.22631 0.51368 0.26062 0.50756 0.23904 0.50968 0.22398 0.51229 0.24282 0.48320 0.15654 0.48327 0.15551 0.47402 0.14756 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C H H H H H H H H -0.438155 -0.434329 -0.433714 -0.252274 0.586314 -0.550925 -0.591266 0.356764 0.344559 -0.533180 -0.252837 -0.309662 0.154359 0.264106 0.225696 0.253407 0.266347 0.244890 0.360257 0.361224 0.378421 0.00000 8.18963670e-01 1.04944531e+00 -7.18049455e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0816 2.6674 -0.0183 3.3836 -64.7688 -74.4058 -78.9267 -8.8130 -0.0587 0.1101 7.9317 -1.7054 -6.2263 -8.8130 -0.0587 0.1101 19.0044 38.3206 -3.2445 10.0098 -3.4194 -1.1055 -4.9108 -2.0713 -1.1867 -0.1079 -2551.0253 -752.7124 -80.0030 -345.4725 6.2882 23.5950 1.0499 13.3474 0.8373 -879.1597 -614.0720 -163.2287 3.1793 5.6534 -3.6456 0 -647.8566607 5.96E-9 2.478E-5 5.8969919,-1.2679202,-4.6290717,-6.5522432,-0.0436535,0.0818932 C01 [X(C9H8O4)] 0.8189637 1.0494453 -0.0071805 @ 0.000016333 0.000030834 0.000040430 0.000027148 -0.000047572 -0.000004291 -0.000035146 0.000045090 -0.000012354 -0.000025279 -0.000017486 -0.000018706 0.000023173 0.000007427 0.000013568 0.000010715 -0.000008833 -0.000000727 -0.000023416 0.000010070 -0.000005595 0.000002518 -0.000062412 -0.000035344 -0.000051085 0.000046155 0.000005576 0.000000589 0.000029690 -0.000000252 0.000003023 0.000008990 0.000021400 -0.000034688 0.000005126 -0.000007113 0.000093845 -0.000026985 0.000044495 -0.000001203 0.000004547 0.000000561 -0.000008519 -0.000003804 0.000007443 0.000000934 -0.000007986 -0.000003423 -0.000004673 -0.000011004 -0.000019908 0.000013878 -0.000001600 -0.000010791 -0.000012376 0.000006571 -0.000018062 0.000011829 0.000011858 0.000003703 -0.000007599 -0.000018676 -0.000000610 172.09389999999996 AuxInfo=1/0/N:11,12,6,7,10,5,9,8,13,2,1,3,4/E:(3,4)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s5;s11;s3s4s12;s6;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000193631 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:11,12,6,7,10,5,9,8,13,2,1,3,4/E:(3,4)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s5;s11;s3s4s12;s6;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21203.inp" -scrdir="/scratch/" chk=000193631-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 000193631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000091 0.000025 0.002251 0.000494 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.044952e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.4727653548 146 344 146 47 47 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 21 21 21 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 0 172.09389999999996 AuxInfo=1/0/N:11,12,6,7,10,5,9,8,13,2,1,3,4/E:(3,4)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s5;s11;s3s4s12;s6;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852925 0.000000 7.408600 8.512772 0.000000 7.791940 7.465809 2.329924 0.000000 3.755734 3.703442 4.913054 4.409573 0.000000 4.219474 2.394030 6.118774 5.186611 1.418535 0.000000 2.470310 4.227502 5.265652 5.350635 1.425758 2.457445 0.000000 1.403656 3.736681 6.664892 6.705252 2.447883 2.817668 1.408663 0.000000 3.682425 1.401792 7.356106 6.582677 2.451873 1.413294 2.827094 2.431387 0.000000 2.386877 2.466130 7.606309 7.251512 2.847382 2.457433 2.462863 1.415480 1.410755 0.000000 5.008142 4.865449 3.653520 2.941930 1.469057 2.473352 2.539426 3.813206 3.777106 4.315523 0.000000 5.424074 6.163993 2.372059 2.452534 2.541547 3.774886 3.066176 4.470822 4.984683 5.281886 1.368370 0.000000 6.891394 7.307284 1.410048 1.257264 3.869825 4.927129 4.536167 5.937443 6.244148 6.685586 2.467659 1.473190 0.000000 5.312749 2.587470 6.270173 4.940987 2.192748 1.094108 3.457425 3.911569 2.166985 3.438417 2.692711 4.060723 4.953804 0.000000 2.731288 5.323672 4.677991 5.228582 2.194630 3.454315 1.096202 2.176449 3.923260 3.452658 2.787645 2.787645 4.221925 4.371909 0.000000 2.572516 2.762950 8.660606 8.347001 3.942616 3.462703 3.442449 2.168982 2.201278 1.095624 5.411026 6.355630 7.771380 4.357655 4.338352 0.000000 5.924756 4.879970 3.996568 2.585889 2.191035 2.633294 3.494014 4.638858 4.044616 4.878270 1.099687 2.103484 2.622439 2.381092 3.869207 5.957823 0.000000 4.934658 6.569905 2.475822 3.365187 2.869436 4.257792 2.852791 4.226250 5.272998 5.277888 2.171758 1.093893 2.187485 4.765755 2.203379 6.291368 3.107613 0.000000 0.989188 5.674350 6.931826 7.599212 3.951067 4.701585 2.537373 1.986506 4.411876 3.234851 5.000865 5.162184 6.590203 5.785662 2.374571 3.547380 6.011919 4.500666 0.000000 4.829330 0.989305 9.321162 8.390830 4.433950 3.240648 4.708341 3.935615 1.987641 2.533655 5.702577 6.953938 8.165057 3.561523 5.789254 2.410084 5.807832 7.259161 5.739464 0.000000 8.395127 9.269261 0.995136 2.391241 5.757162 6.882774 6.213464 7.618702 8.173646 8.510119 4.411894 3.231873 1.968852 6.917594 5.663842 9.577247 4.564305 3.460472 7.926803 10.114131 0.000000 C9H8O4 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 0 172.09389999999996 AuxInfo=1/0/N:11,12,6,7,10,5,9,8,13,2,1,3,4/E:(3,4)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OOOO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s5;s11;s3s4s12;s6;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5096680 0.3447535 0.2806608 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= 4465 NPrTT= 23302 LenC2= 4024 LenP2D= 13903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.70D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.599315395495 -647.681216690068 -0.081901294574 -647.725247209676 -0.044030519608 -647.301188847537 0.424058362139 -647.822359114292 -0.521170266754 -647.853282896874 -0.030923782582 -647.856511679556 -0.003228782682 -647.856700525984 -0.000188846429 -647.856730152529 -0.000029626545 -647.856734419362 -0.000004266833 -647.856658304632 0.000076114730 -647.856658199167 0.000000105465 -647.856658403067 -0.000000203900 -647.856658410276 -0.000000007209 -647.856658428097 -0.000000017821 -647.856658428398 -0.000000000301 -647.856658428411 -0.000000000013 -647.856658428398 0.000000000013 -647.856658428 18 6.448969315619e+02 -2.927165692021e+03 9.289393366760e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 6.94D+02 2.21D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.24D+02 2.53D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 8.08D-01 1.31D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 6.71D-04 4.27D-03. 54 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.14D-07 4.08D-05. 10 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 9.74D-12 4.21D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 2.97D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.345 -7.073 125.164 0.000 0.007 45.111 416.081 -25.342 286.376 0.002 0.014 64.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.700S 2017-10-22T08:12:55.000+02:00 -18.80857 -18.80720 -18.80678 -18.76047 -10.03484 -9.98949 -9.98746 -9.94124 -9.93623 -9.92599 -9.92415 -9.92137 -9.91734 -1.00960 -0.98772 -0.98532 -0.92940 -0.79927 -0.74505 -0.69649 -0.68993 -0.62550 -0.58507 -0.57337 -0.53154 -0.50380 -0.47043 -0.46242 -0.45890 -0.44011 -0.40807 -0.39795 -0.39313 -0.38516 -0.36900 -0.36323 -0.34583 -0.34485 -0.33421 -0.32127 -0.31692 -0.31539 -0.27240 -0.25270 -0.23195 -0.21747 -0.20904 -0.11029 -0.03807 -0.02942 0.01844 0.02091 0.03029 0.04341 0.07092 0.09217 0.09746 0.11853 0.13514 0.14559 0.15848 0.16739 0.17783 0.19979 0.20968 0.22871 0.24951 0.24974 0.25891 0.26752 0.27181 0.28095 0.30138 0.30436 0.31690 0.32571 0.34184 0.34786 0.34858 0.35329 0.37552 0.37703 0.39212 0.39990 0.40652 0.41256 0.42924 0.43865 0.44810 0.47090 0.47532 0.48052 0.52304 0.53212 0.54927 0.56254 0.60093 0.61989 0.63240 0.64049 0.66737 0.66983 0.67248 0.70677 0.71302 0.72792 0.74332 0.75721 0.77583 0.80104 0.81555 0.84601 0.85929 0.88542 0.90598 0.92736 0.95690 0.98519 1.01373 1.02743 1.05145 1.06283 1.06507 1.14147 1.22051 1.25351 1.29670 1.38795 1.40098 1.56112 1.67934 1.71169 1.72816 22.22818 22.41580 22.49782 22.50658 22.60555 22.64409 22.68831 22.72129 22.76207 41.45569 41.49118 41.51487 41.53833 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 O O O O C C C C C C C C C H H H H H H H H -0.438158 -0.434327 -0.433715 -0.252273 0.586329 -0.550925 -0.591271 0.356767 0.344554 -0.533175 -0.252846 -0.309667 0.154361 0.264108 0.225690 0.253406 0.266349 0.244893 0.360256 0.361224 0.378421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.077902 -0.073103 -0.055294 -0.252273 0.586329 -0.286817 -0.365582 0.356767 0.344554 -0.279769 0.013503 -0.064774 0.154361 0.00000 8.27868083e-01 1.04245898e+00 1.25626367e-03 2.15344520e+02 -7.07266691e+00 1.25163652e+02 -2.76391338e-04 7.10753639e-03 4.51108117e+01 -7.7478 0.0004 0.0006 0.0008 3.1394 8.3163 37.3558 76.8885 80.5724 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 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 37.3177 76.8881 80.5689 153.5643 205.2036 213.5218 230.7133 265.0914 286.1897 325.6073 363.8611 378.9509 440.5569 502.5977 517.0649 545.6888 550.2332 564.8062 592.0153 604.7881 669.4161 681.8939 707.4754 824.3357 842.7476 864.8572 896.8674 933.2037 971.2940 980.5190 996.4419 1012.1376 1055.7826 1128.0544 1146.2652 1173.2485 1190.0267 1227.6612 1275.4634 1315.4904 1321.6242 1364.1729 1413.8068 1464.0438 1493.2721 1606.2334 1622.3284 1631.6237 1652.2708 3108.9605 3134.3250 3151.2336 3164.0343 3167.5972 3525.4211 3585.6316 3585.8569 7.3184 6.6888 6.7688 2.9757 8.4407 5.3833 3.8811 7.2105 2.8270 5.2995 1.1330 1.1068 4.7600 6.6903 6.3849 3.8975 2.0766 6.1008 4.0384 1.5875 1.9444 6.2203 3.2962 1.5164 1.7129 1.8221 1.8429 6.0585 4.2025 6.0643 3.3638 1.1958 2.1167 1.5098 1.3147 1.4423 1.3260 1.3571 1.4655 1.3481 2.1756 4.9791 6.2765 3.3217 3.0942 6.1346 6.4281 7.8848 5.7780 1.0904 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