Gaussian 09 GINC-KIMIK2125 CBGUSER 000020904 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 135.036761 0 1 AuxInfo=1/0/N:9,6,7,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:7.1,9.4/rA:24P4OO1CCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s2;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18367.inp" -scrdir="/scratch/" chk=000020904.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 8 6 10 11 7 12 13 14 15 16 17 18 19 9 20 21 22 23 24 1.617 1.5024 1.7809 1.7809 1.4152 1.5141 1.0938 1.0958 1.5141 1.096 1.0939 1.0941 1.0942 1.0942 1.094 1.0941 1.0942 1.5139 1.0927 1.0927 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 6 10 1 1 1 7 7 12 4 4 4 14 14 15 5 5 5 17 17 18 2 2 2 9 9 20 8 8 8 22 22 23 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 112.9197 105.5285 105.5051 112.7841 112.7729 106.7194 121.9839 112.4161 110.9605 108.2065 110.0452 108.6441 106.3386 112.4206 108.0235 111.2394 108.5186 110.249 106.1284 110.6316 110.8349 110.7246 108.3818 108.4251 107.7428 110.6178 110.8177 110.8219 108.4176 108.3491 107.7138 109.0058 110.0663 109.9619 109.1236 109.5828 109.0844 110.9646 110.6089 110.6157 108.8219 108.8211 106.8941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 9 20 21 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 22 23 24 22 23 24 22 23 24 176.3654 -60.0018 52.7627 -68.0981 55.6173 171.9205 55.6205 179.3359 -64.3609 179.9911 -56.2934 60.0097 68.0731 -172.2203 -56.1244 -55.6225 64.0842 -179.8199 -180.0 -60.2933 55.8026 -179.9977 -60.3472 59.8527 -179.0082 -58.7554 60.757 56.7683 177.0211 -63.4665 -59.2808 60.972 -179.5155 178.8707 -60.8519 58.6765 59.4522 179.7296 -60.7419 -56.3855 63.8919 -176.5797 179.9594 -59.1629 59.0781 59.7263 -179.396 -61.155 -59.6574 61.2203 179.4612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 3916 NPrTT= 18761 LenC2= 3806 LenP2D= 12783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.72D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00536 0.00573 0.00583 0.01413 0.01417 0.02513 0.03981 0.04199 0.04954 0.05242 0.05599 0.05662 0.05680 0.05753 0.05756 0.05760 0.05808 0.05974 0.06084 0.07832 0.08128 0.08420 0.10590 0.11271 0.11895 0.12121 0.13208 0.13582 0.15941 0.15989 0.16000 0.16000 0.16000 0.16008 0.16064 0.16182 0.16877 0.17666 0.19746 0.21630 0.21898 0.22281 0.23185 0.27677 0.30939 0.31059 0.32389 0.33951 0.34138 0.34237 0.34251 0.34326 0.34331 0.34335 0.34339 0.34349 0.34366 0.34376 0.34418 0.34497 0.34521 0.34832 0.36249 0.44591 0.67389 RFO step: Lambda=-2.17183285D-08. 1 2 0.00086578 0.00000043 0.00000027 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.34884 3.02236 3.56906 3.57081 2.79224 2.91430 2.08970 2.09024 2.91466 2.08999 2.08952 2.08736 2.08573 2.08662 2.08729 2.08712 2.08577 2.88925 2.09937 2.10055 2.09022 2.08448 2.08433 1.91744 1.82251 1.83277 1.98977 1.98864 1.89893 2.11277 1.93247 1.89912 1.85890 1.95246 1.93678 1.88082 1.93468 1.85355 1.90316 1.93477 1.95428 1.87978 1.92720 1.92817 1.94192 1.89397 1.89235 1.87871 1.92762 1.94503 1.92732 1.89113 1.89392 1.87719 1.85698 1.92374 1.92961 1.93185 1.93097 1.89102 1.92895 1.92530 1.92328 1.89904 1.89895 1.88752 3.04069 -1.10183 0.89523 -1.20552 0.94713 2.97030 0.88719 3.03984 -1.22017 3.12782 -1.00271 1.02046 1.17211 -3.00819 -0.98705 -0.92680 1.17608 -3.08596 3.11512 -1.06518 0.95596 3.11122 -1.07661 1.01367 -3.07939 -0.98413 1.10158 1.08226 -3.10567 -1.01996 -1.01893 1.07633 -3.12114 3.06964 -1.11053 0.97472 1.01571 3.11872 -1.07921 -1.08399 1.01902 3.10428 3.13339 -1.04894 1.03395 1.04330 -3.13903 -1.05614 -1.05313 1.04773 3.13063 -0.00003 -0.00006 0.00003 0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00020 0.00010 0.00011 0.00005 -0.00011 0.00001 -0.00002 -0.00010 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00008 0.00014 0.00007 -0.00004 -0.00012 -0.00002 -0.00003 -0.00016 0.00007 0.00002 0.00009 0.00001 -0.00002 -0.00007 -0.00001 0.00003 0.00007 0.00000 0.00008 0.00005 0.00000 -0.00006 -0.00004 -0.00004 0.00009 0.00004 0.00001 -0.00005 -0.00006 -0.00004 0.00002 -0.00002 -0.00005 -0.00002 -0.00001 0.00009 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00093 -0.00088 -0.00099 -0.00087 -0.00098 -0.00101 -0.00084 -0.00095 -0.00098 -0.00094 -0.00104 -0.00107 0.00030 0.00028 0.00023 0.00018 0.00016 0.00011 0.00022 0.00020 0.00015 0.00037 0.00034 0.00041 0.00044 0.00045 0.00044 0.00065 0.00066 0.00064 0.00056 0.00057 0.00056 -0.00028 -0.00025 -0.00027 -0.00019 -0.00017 -0.00018 -0.00025 -0.00023 -0.00024 0.00007 0.00008 0.00005 0.00009 0.00011 0.00008 0.00000 0.00002 -0.00001 0.00004 0.00005 0.00012 0.00011 0.00009 0.00002 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00007 0.00003 -0.00003 -0.00006 0.00004 0.00001 -0.00003 -0.00005 0.00004 0.00002 -0.00001 0.00002 -0.00008 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00001 -0.00002 0.00005 0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00004 -0.00013 -0.00009 -0.00012 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00008 -0.00003 -0.00008 -0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00005 0.00004 0.00004 -0.00001 0.00035 0.00037 0.00037 0.00028 0.00026 0.00027 0.00028 0.00026 0.00027 0.00025 0.00022 0.00023 -0.00019 -0.00020 -0.00019 -0.00013 -0.00014 -0.00013 -0.00016 -0.00017 -0.00015 0.00008 0.00004 0.00009 0.00009 0.00005 0.00009 0.00003 -0.00001 0.00003 -0.00022 -0.00016 0.00021 0.00022 0.00014 -0.00009 0.00001 0.00000 -0.00007 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00020 0.00010 -0.00006 -0.00019 0.00002 -0.00002 -0.00018 0.00002 0.00006 0.00011 0.00000 0.00000 -0.00015 -0.00001 0.00006 0.00010 -0.00001 0.00007 0.00003 0.00002 -0.00007 -0.00003 -0.00003 0.00007 0.00005 0.00001 -0.00005 -0.00005 -0.00003 -0.00006 -0.00001 -0.00007 0.00003 0.00003 0.00009 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00106 -0.00097 -0.00111 -0.00088 -0.00094 -0.00102 -0.00086 -0.00092 -0.00099 -0.00101 -0.00108 -0.00115 0.00029 0.00027 0.00017 0.00019 0.00017 0.00007 0.00025 0.00023 0.00013 0.00073 0.00072 0.00077 0.00073 0.00071 0.00070 0.00093 0.00091 0.00091 0.00081 0.00079 0.00079 -0.00047 -0.00046 -0.00046 -0.00032 -0.00030 -0.00030 -0.00041 -0.00040 -0.00040 0.00015 0.00013 0.00014 0.00018 0.00016 0.00017 0.00003 0.00001 0.00002 3.34862 3.02221 3.56927 3.57103 2.79238 2.91422 2.08970 2.09024 2.91459 2.08999 2.08951 2.08737 2.08575 2.08662 2.08730 2.08713 2.08578 2.88921 2.09934 2.10052 2.09021 2.08448 2.08433 1.91744 1.82246 1.83297 1.98987 1.98858 1.89874 2.11279 1.93245 1.89894 1.85892 1.95252 1.93689 1.88082 1.93468 1.85339 1.90315 1.93483 1.95437 1.87977 1.92727 1.92820 1.94194 1.89390 1.89233 1.87869 1.92769 1.94507 1.92733 1.89108 1.89386 1.87716 1.85692 1.92373 1.92954 1.93188 1.93099 1.89111 1.92893 1.92529 1.92329 1.89904 1.89896 1.88752 3.03963 -1.10280 0.89412 -1.20640 0.94619 2.96929 0.88634 3.03893 -1.22116 3.12681 -1.00378 1.01931 1.17240 -3.00792 -0.98688 -0.92661 1.17625 -3.08589 3.11537 -1.06495 0.95610 3.11194 -1.07590 1.01444 -3.07866 -0.98342 1.10229 1.08319 -3.10476 -1.01905 -1.01811 1.07712 -3.12036 3.06916 -1.11099 0.97427 1.01539 3.11842 -1.07951 -1.08441 1.01863 3.10388 3.13353 -1.04882 1.03409 1.04348 -3.13888 -1.05597 -1.05309 1.04774 3.13065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.004129 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.158459e-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 R22 R23 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 8 6 10 11 7 12 13 14 15 16 17 18 19 9 20 21 22 23 24 1.7721 1.5994 1.8887 1.8896 1.4776 1.5422 1.1058 1.1061 1.5424 1.106 1.1057 1.1046 1.1037 1.1042 1.1045 1.1045 1.1037 1.5289 1.1109 1.1116 1.1061 1.1031 1.103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 6 10 1 1 1 7 7 12 4 4 4 14 14 15 5 5 5 17 17 18 2 2 2 9 9 20 8 8 8 22 22 23 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 8 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 109.8613 104.4221 105.01 114.0053 113.9407 108.8005 121.053 110.7223 108.8115 106.5073 111.8679 110.9695 107.7629 110.8488 106.2004 109.043 110.8543 111.9718 107.7033 110.4206 110.4759 111.2638 108.5164 108.424 107.6422 110.4444 111.4419 110.4272 108.354 108.5135 107.5549 106.3974 110.2222 110.5585 110.6871 110.6363 108.3476 110.5205 110.3114 110.1957 108.8069 108.8019 108.1467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 9 20 21 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 22 23 24 22 23 24 22 23 174.2188 -63.1301 51.2929 -69.0712 54.2668 170.1859 50.8323 174.1702 -69.9106 179.2111 -57.451 58.4682 67.157 -172.3566 -56.5536 -53.1018 67.3847 -176.8123 178.4832 -61.0304 54.7726 178.2596 -61.6854 58.0788 -176.4358 -56.3863 63.116 62.0087 -177.9419 -58.4396 -58.3801 61.6693 -178.8284 175.8772 -63.6288 55.8475 58.1957 178.6897 -61.834 -62.1083 58.3857 177.862 179.5299 -60.1 59.2412 59.7764 -179.8534 -60.5123 -60.3397 60.0305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.036761 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-0.17046 -0.10861 -1.24166 0.38391 0.43736 0.39847 0.81203 0.95892 -1.62932 0.15865 0.39715 -0.42404 0.10670 -0.08720 0.09469 0.45663 0.17647 -0.24961 -0.00878 -0.22353 -0.03523 -0.05343 -0.01883 0.05552 -0.08823 -0.10192 -0.00719 0.00486 -0.13453 0.00785 -0.03495 0.00169 -0.01025 -0.01849 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74218 1.22740 0.95274 1.02767 1.01135 0.26506 1.82978 1.83436 1.83445 0.16561 0.16368 0.16402 0.56041 0.63466 0.61793 0.15594 0.30271 0.17627 1.13217 0.85961 0.91431 0.96230 1.02710 1.31341 1.16099 0.23008 0.50718 0.41034 1.13252 0.85920 0.94956 1.01168 1.09937 1.21511 1.08021 0.43002 0.50054 0.38403 1.17408 0.81424 0.70996 0.72497 0.93736 0.90603 0.92271 0.25656 0.10067 0.17177 1.17408 0.81424 0.70944 0.72832 0.93826 0.90559 0.92303 0.25116 0.10861 0.17346 1.17418 0.81436 0.72309 0.67881 0.94287 0.86525 0.92432 0.21775 0.12766 0.18706 1.17418 0.81436 0.72300 0.67955 0.93670 0.87132 0.92457 0.20981 0.13495 0.18751 1.17432 0.81428 0.74881 0.57515 0.81442 0.97090 0.83799 0.03439 0.15189 0.11358 1.17420 0.81432 0.72753 0.67118 0.87569 0.93973 0.91839 0.12535 0.23835 0.18583 0.51228 0.25916 0.50857 0.22119 0.50852 0.21975 0.51236 0.25555 0.51426 0.26331 0.50975 0.22947 0.51340 0.25746 0.51426 0.26272 0.51383 0.25885 0.50963 0.22834 0.52446 0.27052 0.52460 0.27256 0.51240 0.28256 0.51163 0.25497 0.51142 0.25409 2.3775 0.3068 -5.2439 5.7659 -64.1288 -60.0840 -69.9142 -0.8489 5.1753 0.8069 0.5802 4.6250 -5.2052 -0.8489 5.1753 0.8069 23.3261 -0.9066 -3.9798 -1.2588 4.3638 -11.4616 10.7302 1.7245 1.2737 -2.2351 -968.2768 -922.5432 -284.1163 0.6229 13.9454 5.4278 0.8678 4.7551 0.4305 -312.3724 -218.0645 -196.0970 2.0352 1.5139 -1.7289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.036761 AuxInfo=1/0/N:9,6,7,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:7.1,9.4/rA:24P4OO1CCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s2;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.772129 0.000000 1.599366 2.761209 0.000000 1.888663 2.893906 2.929634 0.000000 1.889591 2.906111 2.929376 3.072110 0.000000 2.829594 3.395195 3.327216 1.542182 4.438675 0.000000 2.832664 3.389284 3.349206 4.439797 1.542371 5.640787 0.000000 2.832861 1.477591 4.138370 3.447237 3.344651 4.095559 3.895733 0.000000 4.108374 2.407566 5.142305 4.756236 4.743058 5.062832 4.995483 1.528924 0.000000 2.477256 3.026686 3.828758 1.105821 3.229104 2.207161 4.655143 3.068253 4.406667 0.000000 2.444930 3.827504 3.215269 1.106107 3.201108 2.196070 4.636513 4.400218 5.785192 1.786793 0.000000 2.441283 3.836862 3.190155 3.219222 1.105977 4.635549 2.194680 4.337632 5.784401 3.492884 2.956573 0.000000 2.481253 3.064409 3.832308 3.210490 1.105726 4.653467 2.208557 2.985832 4.428158 2.976940 3.432202 1.785933 0.000000 3.818464 4.391742 4.352358 2.187955 5.253329 1.104585 6.566327 4.886774 5.830911 2.569176 2.532896 5.329576 5.352704 0.000000 2.984865 3.761355 2.909163 2.188009 4.700308 1.103720 5.753950 4.757112 5.671726 3.117621 2.554179 4.804084 5.146170 1.792388 0.000000 3.058149 3.001705 3.621915 2.198337 4.760675 1.104190 5.819594 3.608064 4.303418 2.559365 3.117581 5.184102 4.890870 1.791727 1.782176 0.000000 3.820846 4.395171 4.365838 5.254597 2.188396 6.565883 1.104546 4.683550 5.772967 5.364151 5.321923 2.530439 2.571806 7.426976 6.718935 6.800218 0.000000 3.069137 2.999987 3.667590 4.754503 2.200949 5.824949 1.104458 3.360756 4.213882 4.866775 5.178008 3.118367 2.563571 6.799129 6.004078 5.793554 1.791124 0.000000 2.982934 3.733128 2.927256 4.711540 2.187573 5.751767 1.103743 4.565602 5.583116 5.156689 4.834161 2.552905 3.118140 6.724693 5.651364 5.981528 1.792342 1.781417 0.000000 3.097555 2.133606 4.463268 3.907718 2.930603 4.855332 3.314230 1.110939 2.184459 3.462623 4.686961 3.962399 2.378133 5.633118 5.493460 4.540263 3.913536 2.749828 4.173196 0.000000 3.075209 2.138310 4.514716 3.025910 3.668671 3.640118 4.563161 1.111561 2.184284 2.374374 3.987028 4.496458 3.151819 4.234995 4.499359 3.191532 5.298114 4.221641 5.262380 1.801995 0.000000 4.980668 3.386090 6.145580 5.447474 5.382197 5.820066 5.657986 2.178689 1.106095 4.904506 6.448527 6.411044 4.868129 6.468992 6.542881 5.066925 6.298879 4.859392 6.372539 2.530094 2.533269 0.000000 4.346369 2.653576 5.217877 4.777369 5.352183 4.737589 5.717775 2.173750 1.103060 4.520670 5.867699 6.332853 5.140492 5.455626 5.313042 3.815486 6.593434 5.005478 6.175867 3.100040 2.526574 1.796344 0.000000 4.357602 2.644634 5.167738 5.371537 4.877592 5.712967 4.786214 2.172219 1.102980 5.169059 6.357113 5.966135 4.708855 6.588171 6.165920 4.985920 5.550140 3.854430 5.282493 2.528342 3.099013 1.796223 1.786382 0.000000 1.2596908 1.1390352 0.7414838 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= 126 126 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 18761 LenC2= 3776 LenP2D= 12523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.22D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -728.236166254983 -728.121797336393 0.114368918590 -728.523651572774 -0.401854236381 -728.544421757608 -0.020770184834 -728.678013255617 -0.133591498008 -728.696736915690 -0.018723660073 -728.698274322226 -0.001537406536 -728.698328059823 -0.000053737597 -728.698328762602 -0.000000702779 -728.698380308444 -0.000051545843 -728.698380487351 -0.000000178906 -728.698380468015 0.000000019336 -728.698380500644 -0.000000032629 -728.698380504171 -0.000000003527 -728.698380504268 -0.000000000097 -728.698380504274 -0.000000000007 -728.698380504275 -0.000000000001 -728.698380504 17 7.269464318286e+02 -2.954917256093e+03 8.796809192886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.35367073e-01 1.20692011e-01 -2.06312684e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016640512 -0.002646684 -0.051065199 0.049348583 0.010053531 0.037365310 -0.056774629 -0.009831934 0.084392340 -0.010057628 0.021951332 -0.025502098 -0.002974120 -0.024381662 -0.026034828 0.000702848 0.008498599 0.005371557 0.003546512 -0.007864843 0.005146026 0.023989587 0.002927728 -0.008667871 0.001836366 0.001247711 0.006361081 0.004687703 -0.000223997 -0.007222857 -0.005439367 -0.004016704 -0.002875974 -0.006437658 0.001886082 -0.002702732 0.004286955 0.001819412 -0.006881452 -0.001672719 0.005390129 -0.003156877 -0.003466816 -0.000080696 0.005060546 0.005644202 0.003842199 0.003685235 0.000324447 -0.005711213 -0.003168488 0.006758510 -0.001725713 0.003771891 -0.003216763 -0.000972919 0.005117159 0.000748398 -0.008787243 -0.008597158 -0.001294773 0.007664921 -0.009882929 0.005251706 0.000496837 -0.005165141 -0.000321852 0.005547108 0.002032004 0.001171021 -0.005081979 0.002620456 0.084392340 0.017341919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.730917977672 -728.730932886299 -0.000014908627 -728.730932362890 0.000000523409 -728.730933026886 -0.000000663996 -728.730933031774 -0.000000004888 -728.730933042848 -0.000000011074 -728.730933043332 -0.000000000484 -728.730933043355 -0.000000000023 -728.730933043355 0.000000000000 -728.730933043 9 7.256800294033e+02 -2.901031585260e+03 8.537280047788e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 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 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 -76.446298 -18.768338 -18.713235 -9.958283 -9.922859 -9.922013 -9.897503 -9.895416 -9.892411 -6.419810 -4.637371 -4.635380 -4.634057 -0.923632 -0.851463 -0.718167 -0.702244 -0.684986 -0.603539 -0.565000 -0.562977 -0.502996 -0.439271 -0.432485 -0.416485 -0.412045 -0.403910 -0.372815 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11.471497 25.475688 57.404435 57.411092 57.408138 57.382300 57.380019 57.380840 105.851634 105.846303 431.476255 7.256800294033D+02 PT859.800S 2017-04-26T18:30:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O C C C C C C H H H H H H H H H H H H H H H 1.333771 -0.517496 -0.662250 -0.718353 -0.726182 -0.655351 -0.655939 -0.235739 -0.670568 0.228553 0.270235 0.271732 0.232094 0.222427 0.260782 0.229133 0.223015 0.227326 0.262029 0.205014 0.202839 0.205045 0.233399 0.234484 0.00000 -9.92201 -9.89750 -9.89542 -9.89241 -6.41981 -4.63737 -4.63538 -4.63406 -0.92363 -0.85146 -0.71817 -0.70224 -0.68499 -0.60354 -0.56500 -0.56298 -0.50300 -0.43927 -0.43249 -0.41649 -0.41204 -0.40391 -0.37281 -0.36342 -0.34876 -0.33966 -0.33887 -0.32638 -0.32392 -0.31660 -0.30900 -0.30088 -0.26843 -0.23029 -0.21402 -0.20232 -0.00944 0.02802 0.04548 0.05791 0.06087 0.07549 0.10305 0.10929 0.11601 0.12068 0.13457 0.14935 0.15353 0.15934 0.16387 0.16885 0.17110 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74227 1.22727 0.95462 1.02668 1.01462 0.39916 1.82701 1.83192 1.83175 0.16626 0.16473 0.16449 0.52305 0.59577 0.58948 0.22511 0.33741 0.17387 1.13247 0.85937 0.93685 0.97131 0.96995 1.30624 1.11082 0.28616 0.52061 0.41603 1.13272 0.85907 0.96236 1.02136 1.08136 1.21613 1.01403 0.45248 0.52050 0.39214 1.17425 0.81427 0.70991 0.75409 0.92495 0.86316 0.89527 0.24011 0.11988 0.17249 1.17425 0.81428 0.70929 0.75761 0.92910 0.85956 0.89558 0.23566 0.12592 0.17407 1.17423 0.81440 0.72319 0.68795 0.93947 0.85697 0.91204 0.22096 0.12933 0.18005 1.17423 0.81440 0.72299 0.68930 0.93139 0.86270 0.91425 0.21097 0.13533 0.18404 1.17445 0.81429 0.74806 0.59789 0.79110 0.95207 0.82714 0.04131 0.16598 0.11368 1.17424 0.81435 0.72744 0.67720 0.86825 0.93457 0.91024 0.12853 0.23795 0.18318 0.50758 0.26402 0.50557 0.23657 0.50550 0.23356 0.50773 0.26114 0.50946 0.27167 0.50578 0.23668 0.50822 0.25654 0.50940 0.27037 0.50875 0.25945 0.50570 0.23521 0.51649 0.28577 0.51657 0.29025 0.50759 0.29159 0.50832 0.25875 0.50799 0.25654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O C C C C C C H H H H H H H H H H H H H H H 1.204534 -0.509819 -0.652142 -0.668386 -0.675318 -0.638579 -0.639596 -0.225972 -0.655952 0.228403 0.257861 0.260940 0.231131 0.218866 0.257542 0.235233 0.220228 0.231800 0.259084 0.197742 0.193180 0.200815 0.232935 0.235470 0.00000 7.69159691e-01 6.88238920e-02 -2.15841915e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9550 0.1749 -5.4862 5.8267 -63.9381 -59.3516 -70.2942 -1.0211 5.2405 0.8047 0.5899 5.1763 -5.7662 -1.0211 5.2405 0.8047 26.1444 -1.0997 -5.1872 -1.1240 4.4278 -12.4010 11.6783 1.7049 1.3794 -2.4143 -1051.6674 -977.2717 -307.7157 1.7954 15.6073 4.9909 -1.2094 6.0323 -2.5178 -337.6879 -237.1564 -212.5017 1.4289 1.8351 -1.3337 0 -728.730933 3.643E-9 2.003E-5 0.4385765,3.848481,-4.2870575,-0.7591343,3.8962032,0.598269 C01 [X(C6H15O2P1)] 0.7691597 0.0688239 -2.1584192 @ 0.000005229 -0.000005323 0.000101802 -0.000062930 0.000018428 0.000029130 0.000036678 0.000002519 -0.000050152 -0.000010551 0.000040001 -0.000011675 0.000002362 -0.000035706 -0.000012340 0.000008708 -0.000013963 -0.000014529 -0.000006854 0.000014465 -0.000007290 0.000048105 -0.000010837 -0.000045767 -0.000007836 -0.000009248 0.000000582 0.000004721 -0.000006931 -0.000000534 0.000001383 -0.000002306 -0.000005108 -0.000006704 0.000008832 0.000000387 -0.000005112 0.000001981 -0.000000643 -0.000001786 0.000004901 0.000002704 0.000002289 0.000004646 0.000004890 0.000005342 0.000005997 -0.000002231 -0.000005937 -0.000003625 0.000005980 0.000000272 -0.000003634 0.000001578 -0.000003310 0.000000706 0.000006519 -0.000005006 -0.000001098 0.000000852 -0.000000888 -0.000000762 0.000006051 -0.000000293 -0.000003568 -0.000004758 0.000000920 -0.000001200 -0.000003482 0.000001200 -0.000004276 -0.000001964 135.036761 AuxInfo=1/0/N:9,6,7,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:7.1,9.4/rA:24P4OO1CCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s2;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000020904 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H15O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.036761 0 1 AuxInfo=1/0/N:9,6,7,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:7.1,9.4/rA:24P4OO1CCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s2;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19525.inp" -scrdir="/scratch/" chk=000020904-Freq.chk nprocshared=8 mem=31GB #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 000020904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000140 0.000038 0.123860 0.035263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.001687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.8925939555 128 288 128 41 41 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.036761 AuxInfo=1/0/N:9,6,7,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:7.1,9.4/rA:24P4OO1CCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s2;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.772129 0.000000 1.599365 2.761209 0.000000 1.888663 2.893906 2.929635 0.000000 1.889592 2.906111 2.929376 3.072111 0.000000 2.829594 3.395195 3.327217 1.542182 4.438675 0.000000 2.832664 3.389284 3.349205 4.439797 1.542371 5.640787 0.000000 2.832862 1.477591 4.138370 3.447237 3.344651 4.095560 3.895732 0.000000 4.108374 2.407566 5.142305 4.756236 4.743058 5.062832 4.995482 1.528924 0.000000 2.477256 3.026686 3.828758 1.105820 3.229104 2.207161 4.655142 3.068253 4.406667 0.000000 2.444931 3.827504 3.215270 1.106107 3.201109 2.196070 4.636513 4.400218 5.785192 1.786792 0.000000 2.441284 3.836862 3.190155 3.219223 1.105977 4.635550 2.194680 4.337632 5.784400 3.492884 2.956574 0.000000 2.481253 3.064409 3.832308 3.210490 1.105726 4.653467 2.208557 2.985832 4.428158 2.976940 3.432201 1.785932 0.000000 3.818464 4.391742 4.352359 2.187955 5.253329 1.104585 6.566328 4.886774 5.830911 2.569176 2.532896 5.329577 5.352704 0.000000 2.984865 3.761355 2.909163 2.188009 4.700308 1.103721 5.753950 4.757112 5.671726 3.117621 2.554179 4.804085 5.146170 1.792388 0.000000 3.058150 3.001705 3.621916 2.198337 4.760675 1.104190 5.819594 3.608064 4.303417 2.559365 3.117581 5.184103 4.890870 1.791727 1.782177 0.000000 3.820847 4.395171 4.365838 5.254597 2.188395 6.565883 1.104546 4.683549 5.772967 5.364151 5.321923 2.530439 2.571806 7.426976 6.718935 6.800218 0.000000 3.069137 2.999988 3.667590 4.754504 2.200949 5.824950 1.104457 3.360756 4.213882 4.866775 5.178009 3.118367 2.563571 6.799129 6.004078 5.793554 1.791124 0.000000 2.982934 3.733128 2.927256 4.711540 2.187572 5.751768 1.103743 4.565603 5.583116 5.156689 4.834161 2.552905 3.118141 6.724694 5.651365 5.981529 1.792342 1.781417 0.000000 3.097556 2.133607 4.463268 3.907718 2.930604 4.855332 3.314230 1.110939 2.184459 3.462624 4.686961 3.962399 2.378134 5.633119 5.493461 4.540263 3.913536 2.749828 4.173196 0.000000 3.075209 2.138310 4.514715 3.025909 3.668671 3.640118 4.563160 1.111561 2.184284 2.374373 3.987027 4.496458 3.151818 4.234995 4.499359 3.191532 5.298114 4.221641 5.262380 1.801996 0.000000 4.980668 3.386090 6.145580 5.447473 5.382196 5.820066 5.657985 2.178688 1.106095 4.904506 6.448526 6.411044 4.868129 6.468991 6.542882 5.066925 6.298878 4.859391 6.372538 2.530093 2.533270 0.000000 4.346370 2.653576 5.217877 4.777369 5.352183 4.737589 5.717775 2.173751 1.103060 4.520670 5.867699 6.332853 5.140492 5.455625 5.313042 3.815485 6.593434 5.005478 6.175867 3.100041 2.526574 1.796344 0.000000 4.357603 2.644635 5.167737 5.371537 4.877592 5.712967 4.786213 2.172220 1.102980 5.169059 6.357113 5.966135 4.708855 6.588171 6.165921 4.985920 5.550140 3.854430 5.282493 2.528342 3.099014 1.796222 1.786383 0.000000 C6H15O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.036761 AuxInfo=1/0/N:9,6,7,8,4,5,3,2,1/E:(2,3)(5,6)/CRV:7.1,9.4/rA:24P4OO1CCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s2;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2596905 1.1390353 0.7414838 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= 3916 NPrTT= 18761 LenC2= 3776 LenP2D= 12523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.22D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -728.268512948359 -727.937294699393 0.331218248966 -728.448366709585 -0.511072010192 -728.583907100466 -0.135540390881 -728.697633387233 -0.113726286767 -728.727748937050 -0.030115549816 -728.730792183873 -0.003043246824 -728.730826709832 -0.000034525959 -728.730828766249 -0.000002056417 -728.730882789395 -0.000054023146 -728.730880653583 0.000002135813 -728.730883161264 -0.000002507681 -728.730883180160 -0.000000018897 -728.730883189928 -0.000000009768 -728.730883190194 -0.000000000266 -728.730883190266 -0.000000000071 -728.730883190255 0.000000000011 -728.730883190 17 7.256802700670e+02 -2.901031895656e+03 8.537281484432e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 4160749568 MDV= 4126594915 LenX= 4126594915 LenY= 4126578090 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165236. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.76D-15 1.33D-09 XBig12= 1.12D+02 4.97D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.76D-15 1.33D-09 XBig12= 2.53D+01 1.18D+00. 72 vectors produced by pass 2 Test12= 4.76D-15 1.33D-09 XBig12= 5.94D-02 4.06D-02. 72 vectors produced by pass 3 Test12= 4.76D-15 1.33D-09 XBig12= 1.02D-05 3.46D-04. 31 vectors produced by pass 4 Test12= 4.76D-15 1.33D-09 XBig12= 4.82D-10 2.36D-06. 4 vectors produced by pass 5 Test12= 4.76D-15 1.33D-09 XBig12= 2.75D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.572 -0.332 103.012 2.833 0.615 83.949 167.150 4.339 148.448 18.741 3.929 161.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT484.400S 2017-04-26T18:32:00.000+02:00 -76.44629 -18.76832 -18.71324 -9.95828 -9.92285 -9.92201 -9.89750 -9.89542 -9.89241 -6.41981 -4.63737 -4.63538 -4.63405 -0.92363 -0.85147 -0.71816 -0.70224 -0.68498 -0.60354 -0.56500 -0.56298 -0.50299 -0.43927 -0.43248 -0.41648 -0.41204 -0.40391 -0.37281 -0.36341 -0.34876 -0.33965 -0.33887 -0.32638 -0.32392 -0.31660 -0.30900 -0.30088 -0.26842 -0.23028 -0.21402 -0.20233 -0.00944 0.02803 0.04550 0.05792 0.06088 0.07549 0.10305 0.10929 0.11601 0.12068 0.13457 0.14937 0.15354 0.15935 0.16386 0.16885 0.17111 0.17831 0.18221 0.18383 0.19778 0.20271 0.20873 0.23155 0.25564 0.26109 0.27152 0.27251 0.27544 0.28066 0.29470 0.30196 0.32597 0.34537 0.35660 0.37286 0.41039 0.41769 0.42199 0.47868 0.50726 0.51338 0.55147 0.63710 0.66300 0.70473 0.76180 0.76489 0.78003 0.84411 0.85288 0.88463 0.92100 0.92591 0.92768 0.95777 0.98445 1.00124 1.03215 1.04732 1.06758 1.07996 1.08075 1.08782 1.09148 1.10050 1.11418 1.15188 1.16830 1.25026 1.26519 1.32278 1.52854 1.64909 4.72340 4.78481 4.82589 6.31332 22.47798 22.51462 22.55045 22.61858 22.62514 22.63409 41.48119 41.54350 166.68840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O C C C C C C H H H H H H H H H H H H H H H 1.204576 -0.509850 -0.652092 -0.668423 -0.675266 -0.638579 -0.639519 -0.225971 -0.655913 0.228402 0.257853 0.260913 0.231093 0.218868 0.257533 0.235245 0.220202 0.231779 0.259058 0.197727 0.193164 0.200817 0.232919 0.235464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P O O C C C C C C 1.204576 -0.509850 -0.652092 -0.182168 -0.183260 0.073067 0.071520 0.164919 0.013288 0.00000 -7.51197527e-01 -1.00417714e-01 -2.16347409e+00 1.03571809e+02 -3.32280368e-01 1.03012149e+02 2.83324581e+00 6.15282578e-01 8.39491359e+01 -20.9515 -15.5149 -5.2144 0.0020 0.0025 0.0029 18.2148 34.6381 52.1155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7119 34.0920 51.7893 85.9374 105.4587 139.2902 173.4025 182.7547 195.9343 242.2798 255.9828 265.1420 296.0038 325.0041 365.5290 434.4621 576.0651 659.1565 660.0206 749.7602 773.5801 814.5720 886.4451 970.6865 979.0764 998.5293 1011.9753 1023.5802 1034.0813 1059.3545 1073.9970 1104.4790 1128.0531 1230.7886 1246.8101 1254.9133 1258.0089 1269.6050 1353.7189 1391.6446 1397.6529 1400.0638 1422.3944 1432.6686 1456.1867 1469.9538 1470.5877 1474.8347 1485.3734 1486.7244 1490.1783 2933.5585 2987.7280 2992.5233 2993.0377 2993.7090 3001.0769 3004.9617 3061.2632 3064.9836 3089.7010 3090.0343 3091.6611 3099.1247 3100.8678 3109.0299 1.7792 2.7706 2.5516 2.9022 3.2679 2.5689 1.4315 1.6098 2.4203 1.3466 1.5305 2.3884 3.3881 4.9894 3.2977 4.0854 4.2453 5.0800 6.2596 1.1903 1.2673 1.0910 3.2937 1.9246 1.3721 1.2202 2.3358 2.9364 2.7323 2.0452 2.4198 2.2047 1.4167 1.2502 1.2222 1.2302 1.2746 1.3235 1.2646 1.2343 1.1799 1.1828 1.0806 1.0824 1.0402 1.0371 1.0365 1.0556 1.0545 1.0481 1.0641 1.0545 1.1060 1.0356 1.0354 1.0362 1.0585 1.0586 1.1027 1.1024 1.1005 1.1004 1.0984 1.1009 1.1010 1.1014 0.0003 0.0019 0.0040 0.0126 0.0214 0.0294 0.0254 0.0317 0.0547 0.0466 0.0591 0.0989 0.1749 0.3105 0.2596 0.4543 0.8300 1.3004 1.6066 0.3942 0.4468 0.4265 1.5249 1.0684 0.7749 0.7168 1.4094 1.8126 1.7214 1.3523 1.6445 1.5846 1.0621 1.1158 1.1194 1.1415 1.1885 1.2569 1.3654 1.4085 1.3579 1.3660 1.2882 1.3090 1.2996 1.3203 1.3207 1.3527 1.3708 1.3650 1.3922 5.3468 5.8169 5.4640 5.4651 5.4717 5.6170 5.6318 6.0884 6.1018 6.1898 6.1904 6.1860 6.2297 6.2371 6.2723 1.0197 1.7376 0.2764 0.1872 1.5149 1.2941 0.6426 9.9048 17.3830 0.9652 0.6318 3.2954 0.2103 9.5682 4.9156 25.0228 6.2140 74.5142 76.9700 0.0441 39.6291 3.0166 98.6610 35.5440 6.8750 2.3968 10.6136 121.8522 40.0296 12.8743 24.2988 15.3556 6.1128 0.2365 7.6576 0.8758 0.7524 2.3202 7.0624 19.5689 20.6551 13.9240 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