Gaussian 09 GINC-KIMIK2062 CBGUSER 000025714 EM64L-G09RevD.01 29-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 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,12,11,8,7,6,5,10,9,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s11;s12s13;s7;s8;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5593.inp" -scrdir="/scratch/" chk=000025714.chk nprocshared=4 mem=3GB #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 000025714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 2 2 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 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 3 3 9 10 21 22 6 7 11 8 12 9 15 10 16 10 13 17 14 18 14 19 20 1.2532 1.2533 1.4232 1.4137 1.0084 1.012 1.4151 1.4043 1.4045 1.4045 1.4044 1.3952 1.0889 1.3952 1.0891 1.3917 1.3951 1.088 1.3952 1.0881 1.3916 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 10 10 21 6 6 7 5 5 8 5 5 9 6 6 10 3 3 7 4 4 8 5 5 13 6 6 14 11 11 14 12 12 13 3 3 3 4 4 4 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 14 14 14 2 9 9 21 22 22 7 11 11 8 12 12 9 15 15 10 16 16 7 10 10 8 9 9 13 17 17 14 18 18 14 19 19 13 20 20 122.2956 118.8539 118.8505 122.0951 119.1687 118.7362 119.2922 119.2661 121.4417 119.2604 119.287 121.4526 120.6834 118.2237 121.0929 120.676 119.7277 119.5963 118.8137 121.1581 120.0282 118.8504 121.0898 120.0598 120.6818 120.5774 118.7408 120.6712 120.5533 118.7754 120.0442 119.9509 120.0049 120.0496 119.9417 120.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 1 1 2 2 21 21 22 22 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 15 15 6 6 16 16 3 3 7 7 5 5 17 17 6 6 18 18 11 11 19 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 7 10 7 10 8 9 8 9 8 12 8 12 9 15 9 15 13 17 13 17 10 16 10 16 14 18 14 18 3 10 3 10 4 9 4 9 4 8 4 8 14 19 14 19 13 20 13 20 12 20 12 20 -0.0078 -179.9891 179.9734 -0.0079 179.9869 -0.0036 -0.0239 179.9855 0.0094 179.9953 179.9813 -0.0327 -0.0189 179.9878 -179.9902 0.0165 0.038 -179.982 -179.9907 -0.0107 0.0047 179.9939 -179.9809 0.0082 0.0045 -179.9883 179.9902 -0.0026 -179.9672 0.0143 0.0259 -179.9926 179.9999 -0.0095 0.0107 -179.9987 -0.0285 179.9811 179.9904 0.0 -0.0145 179.9915 -179.9949 0.0112 0.0192 179.9995 -179.9879 -0.0076 -0.0143 -179.9946 179.9797 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4694 LenP2D= 16552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.43D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01386 0.01510 0.01511 0.01928 0.01950 0.01982 0.01997 0.02002 0.02086 0.02088 0.02090 0.02092 0.02092 0.02101 0.02165 0.02169 0.02175 0.02181 0.09953 0.12847 0.15681 0.16000 0.16000 0.16000 0.16000 0.16028 0.16043 0.21759 0.22123 0.22548 0.23286 0.23629 0.24189 0.24768 0.25149 0.25459 0.33840 0.34905 0.34971 0.35042 0.35060 0.35266 0.35285 0.38148 0.39031 0.41351 0.41996 0.43663 0.44247 0.44680 0.45471 0.45608 0.45671 0.45802 0.45867 0.46419 0.48732 0.62089 0.70621 0.78603 RFO step: Lambda=-1.42971503D-06. 1 2 0.00034791 0.00000019 0.00000029 0.00000027 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 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 D52 2.44145 2.47485 2.76918 2.60421 1.93643 1.92155 2.75072 2.67672 2.71762 2.68021 2.71954 2.65385 2.06737 2.67657 2.07296 2.75467 2.63134 2.07146 2.63359 2.07134 2.71662 2.06882 2.07065 2.12562 2.07905 2.07852 2.06086 2.09480 2.12753 2.06753 2.08712 2.12853 2.08462 2.06542 2.13315 2.11649 2.10776 2.05893 2.14115 2.07553 2.06650 2.03669 2.12743 2.11907 2.11074 2.13493 2.03751 2.10423 2.07321 2.10575 2.10570 2.07650 2.10098 2.09376 2.10309 2.08633 2.11014 2.09274 2.08031 0.00013 -3.14150 -3.14152 0.00003 -3.14132 0.00023 0.00005 -3.14158 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14157 -3.14159 -0.00002 0.00000 -3.14159 3.14158 -0.00001 0.00001 3.14158 -3.14159 -0.00002 0.00000 3.14159 -3.14159 0.00000 3.14154 -0.00002 -0.00003 -3.14159 3.14152 -0.00003 -0.00004 3.14159 0.00011 -3.14152 -3.14152 0.00003 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00023 0.00061 -0.00040 0.00004 -0.00013 0.00003 0.00006 0.00000 0.00006 0.00011 0.00004 0.00019 0.00003 0.00007 -0.00003 -0.00010 0.00004 0.00001 0.00008 0.00000 0.00008 0.00003 0.00001 0.00014 0.00004 -0.00018 0.00001 -0.00003 0.00003 0.00004 -0.00001 -0.00004 -0.00005 0.00004 0.00001 0.00005 -0.00007 0.00002 -0.00007 0.00004 0.00003 0.00008 0.00007 -0.00015 -0.00010 -0.00008 0.00018 -0.00002 0.00007 -0.00005 -0.00003 0.00005 -0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 0.00012 0.00017 -0.00008 0.00002 0.00009 0.00015 0.00006 0.00019 0.00005 0.00025 -0.00002 0.00011 -0.00003 0.00006 0.00012 0.00003 0.00016 0.00002 0.00008 0.00004 0.00002 0.00029 0.00003 -0.00032 0.00041 -0.00021 -0.00020 0.00007 -0.00001 -0.00006 -0.00010 0.00007 0.00003 0.00014 -0.00028 0.00015 -0.00007 0.00001 0.00006 0.00016 0.00018 -0.00033 -0.00037 0.00008 0.00030 -0.00003 0.00021 -0.00017 -0.00005 0.00017 -0.00011 0.00004 -0.00015 0.00010 -0.00002 -0.00008 0.00010 -0.00049 -0.00051 0.00060 0.00057 0.00013 0.00010 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00005 0.00002 0.00002 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 -0.00055 0.00114 -0.00163 0.00000 -0.00009 0.00003 0.00000 -0.00019 0.00012 0.00004 0.00011 0.00038 0.00008 0.00007 -0.00007 -0.00029 -0.00006 0.00000 0.00000 -0.00001 0.00013 0.00003 0.00001 0.00012 0.00029 -0.00040 -0.00061 -0.00009 0.00070 0.00010 -0.00003 -0.00007 -0.00001 0.00012 -0.00011 0.00013 -0.00008 -0.00005 -0.00030 0.00016 0.00015 0.00005 0.00041 -0.00046 -0.00022 -0.00032 0.00054 -0.00007 0.00020 -0.00012 -0.00010 0.00010 0.00000 0.00011 -0.00010 -0.00001 -0.00002 0.00003 -0.00001 -0.00022 -0.00011 -0.00056 -0.00045 -0.00088 -0.00073 -0.00015 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00007 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00003 0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00016 0.00005 0.00010 -0.00002 0.00022 0.00008 0.00014 0.00000 -0.00035 -0.00021 -0.00023 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00048 0.00115 -0.00151 0.00016 -0.00017 0.00005 0.00009 -0.00004 0.00017 0.00023 0.00016 0.00063 0.00006 0.00018 -0.00009 -0.00023 0.00007 0.00003 0.00016 0.00001 0.00022 0.00007 0.00003 0.00041 0.00031 -0.00072 -0.00019 -0.00031 0.00050 0.00017 -0.00005 -0.00013 -0.00011 0.00019 -0.00007 0.00027 -0.00036 0.00009 -0.00037 0.00017 0.00020 0.00021 0.00059 -0.00080 -0.00060 -0.00024 0.00084 -0.00010 0.00040 -0.00030 -0.00015 0.00026 -0.00011 0.00015 -0.00024 0.00009 -0.00004 -0.00004 0.00008 -0.00071 -0.00062 0.00003 0.00012 -0.00075 -0.00063 -0.00013 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00015 0.00006 0.00008 -0.00001 0.00019 0.00008 0.00012 0.00000 -0.00030 -0.00019 -0.00021 -0.00010 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.44097 2.47601 2.76767 2.60437 1.93627 1.92160 2.75080 2.67668 2.71780 2.68044 2.71970 2.65448 2.06743 2.67676 2.07287 2.75444 2.63140 2.07149 2.63375 2.07135 2.71684 2.06888 2.07068 2.12602 2.07937 2.07779 2.06066 2.09449 2.12803 2.06771 2.08708 2.12840 2.08450 2.06561 2.13308 2.11676 2.10740 2.05903 2.14078 2.07570 2.06670 2.03689 2.12802 2.11827 2.11015 2.13469 2.03835 2.10412 2.07361 2.10545 2.10555 2.07676 2.10087 2.09391 2.10285 2.08642 2.11010 2.09270 2.08039 -0.00058 3.14107 -3.14149 0.00016 3.14112 -0.00040 -0.00008 3.14159 0.00000 3.14159 -3.14158 0.00001 -0.00001 -3.14156 3.14157 0.00003 -0.00001 3.14159 -3.14159 0.00000 -0.00002 -3.14156 3.14157 0.00003 -0.00001 3.14159 3.14158 -0.00001 -3.14149 0.00005 0.00005 3.14159 -3.14147 0.00005 0.00007 -3.14159 -0.00019 3.14147 3.14146 -0.00006 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000609 0.000088 0.001586 0.000348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.263375e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 3 3 9 10 21 22 6 7 11 8 12 9 15 10 16 10 13 17 14 18 14 19 20 1.292 1.3096 1.4654 1.3781 1.0247 1.0168 1.4556 1.4165 1.4381 1.4183 1.4391 1.4044 1.094 1.4164 1.097 1.4577 1.3924 1.0962 1.3936 1.0961 1.4376 1.0948 1.0957 -DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 1 2 10 10 21 6 6 7 5 5 8 5 5 9 6 6 10 3 3 7 4 4 8 5 5 13 6 6 14 11 11 14 12 12 13 3 3 3 4 4 4 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 14 14 14 2 9 9 21 22 22 7 11 11 8 12 12 9 15 15 10 16 16 7 10 10 8 9 9 13 17 17 14 18 18 14 19 19 13 20 20 121.7889 119.1208 119.0902 118.0783 120.0232 121.8985 118.4608 119.5833 121.9559 119.4397 118.3397 122.2206 121.2659 120.7658 117.9683 122.6791 118.9193 118.4016 116.6935 121.8927 121.4138 120.9367 122.3226 116.7407 120.5632 118.7862 120.6505 120.648 118.9748 120.3772 119.9636 120.4983 119.5381 120.9022 119.905 119.1928 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 1 1 2 2 21 21 22 22 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 15 15 6 6 16 16 3 3 7 7 5 5 17 17 6 6 18 18 11 11 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 7 10 7 10 8 9 8 9 8 12 8 12 9 15 9 15 13 17 13 17 10 16 10 16 14 18 14 18 3 10 3 10 4 9 4 9 4 8 4 8 14 19 14 19 13 20 13 20 12 20 12 0.0076 180.0056 -179.9961 0.0019 180.0158 0.0133 0.003 180.0005 0.0003 180.0004 -180.0001 0.0 -0.0001 -180.0014 180.0004 -0.0009 0.0 180.0 -180.0005 -0.0005 0.0005 -180.001 180.0004 -0.0011 0.0001 180.0 180.0002 0.0001 -180.0031 -0.001 -0.0018 180.0002 -180.0039 -0.0016 -0.0024 -180.0001 0.0063 180.004 180.0042 0.0018 -0.0001 -180.0001 -180.0001 -0.0001 -0.0002 179.9999 180.0 0.0 0.0002 -179.9999 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13266 0.85890 0.98414 0.92010 1.36730 0.90341 1.05515 0.43745 0.17924 0.36549 1.13259 0.85898 0.97495 0.92627 1.10526 1.17540 1.06902 0.30043 0.31537 0.39076 1.15950 0.83053 0.89511 0.58562 1.01401 0.96997 0.99048 0.16706 0.04635 0.30251 1.15908 0.83131 0.81741 0.76625 0.99753 0.96155 1.18383 0.22462 0.20669 0.54957 1.17424 0.81378 0.75632 0.38884 0.93528 0.92859 0.79821 -0.11317 -0.33596 0.20949 1.17430 0.81374 0.76247 0.38861 0.94695 0.93106 0.76457 -0.10309 -0.33468 0.19458 1.17433 0.81390 0.75293 0.60253 0.92695 0.96669 0.73553 0.19349 0.21364 0.21388 1.17422 0.81402 0.74033 0.57409 0.90780 0.93567 0.82467 0.19864 0.20257 0.26481 1.17417 0.81387 0.75945 0.30898 0.82152 0.93759 0.89745 -0.04787 -0.12739 0.22798 1.17437 0.81391 0.76673 0.31051 0.90790 0.89415 0.78824 -0.04623 -0.15026 0.17544 1.17435 0.81398 0.75502 0.54084 0.92999 0.94741 0.75079 0.07407 0.19584 0.23948 1.17432 0.81401 0.75167 0.53758 0.92085 0.94684 0.77126 0.05635 0.21614 0.24900 1.17435 0.81413 0.75377 0.51600 0.93880 0.93052 0.76482 0.08580 0.02929 0.24455 1.17439 0.81410 0.75782 0.51757 0.95066 0.92879 0.74236 0.13972 -0.02459 0.23608 0.50975 0.19616 0.51684 0.24230 0.51944 0.22605 0.51988 0.23006 0.51963 0.24045 0.52001 0.24068 0.47726 0.15470 0.50027 0.20058 3.9652 3.0533 -0.0013 5.0045 -85.5374 -69.3695 -84.1539 -10.2356 0.0075 0.0033 -5.8504 10.3174 -4.4670 -10.2356 0.0075 0.0033 89.5619 28.3604 0.0025 8.2484 29.3689 -0.0174 -12.6376 -5.5699 -0.0017 0.0042 -2770.8139 -734.0557 -86.9894 -92.6631 0.1345 -71.7386 0.0222 -0.0232 -0.0072 -569.6826 -500.8082 -174.1800 0.0142 -0.0036 15.8744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,11,8,7,6,5,10,9,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s11;s12s13;s7;s8;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273098 0.000000 1.291961 1.309636 0.000000 4.259245 2.635429 2.969828 0.000000 4.143832 4.846724 3.765342 4.277564 0.000000 5.027150 5.104559 4.304214 3.741705 1.455617 0.000000 2.727898 3.636607 2.443049 3.761467 1.416459 2.467860 0.000000 4.825838 4.283061 3.811547 2.431495 2.481905 1.418306 2.827767 0.000000 2.378910 2.393452 1.465387 2.484401 2.458337 2.840128 1.404356 2.447257 0.000000 3.715302 2.873778 2.555272 1.378087 2.899485 2.487375 2.496224 1.416382 1.457709 0.000000 5.032143 6.120271 4.937576 5.715332 1.438103 2.500772 2.496146 3.791335 3.782424 4.337322 0.000000 6.423048 6.526722 5.742108 4.933191 2.485697 1.439120 3.771883 2.501844 4.278817 3.809359 2.848784 0.000000 6.390454 7.303869 6.190411 6.514609 2.458356 2.865546 3.761599 4.283535 4.916666 5.170004 1.392443 2.463062 0.000000 6.985522 7.473052 6.524980 6.177030 2.841709 2.461309 4.257828 3.768011 5.111190 4.948684 2.450522 1.393633 1.437575 0.000000 2.326934 3.904505 2.598438 4.628871 2.188278 3.472012 1.094007 3.921244 2.147122 3.471711 2.751513 4.668686 4.136586 4.922798 0.000000 5.811181 4.967838 4.709885 2.655504 3.472940 2.172477 3.924720 1.096966 3.444884 2.165069 4.669939 2.728247 4.923220 4.115029 5.018200 0.000000 4.840257 6.300255 5.030719 6.332787 2.188136 3.487772 2.726321 4.666411 4.125989 4.972261 1.096168 3.944925 2.167199 3.451715 2.524937 5.622667 0.000000 7.194990 6.998066 6.376582 5.051232 3.478397 2.191074 4.653776 2.736944 4.921011 4.150328 3.944877 1.096106 3.458961 2.165321 5.623560 2.504036 5.041026 0.000000 7.166199 8.263955 7.099402 7.595919 3.455160 3.960122 4.656471 5.378225 5.897577 6.242637 2.164424 3.444929 1.094771 2.194751 4.852237 5.998653 2.506880 4.350780 0.000000 8.081179 8.527316 7.607833 7.089200 3.937347 3.454692 5.353546 4.658084 6.182579 5.923901 3.434174 2.159984 2.191776 1.095739 6.001164 4.821387 4.347363 2.494223 2.511749 0.000000 3.853466 1.857610 2.592848 1.024716 4.847345 4.552403 4.055514 3.345252 2.660081 2.068454 6.270842 5.831568 7.207770 7.012725 4.743671 3.673808 6.751860 6.029536 8.265498 7.970199 0.000000 5.275548 3.580662 3.986600 1.016838 4.864339 4.050302 4.575652 2.636316 3.401559 2.082152 6.278645 5.029896 6.909232 6.366318 5.517138 2.420529 7.006409 4.924367 8.003583 7.176959 1.784710 0.000000 1.5513212 0.4536519 0.3510071 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5050 NPrTT= 26424 LenC2= 4682 LenP2D= 16421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.58D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.585174181332 -644.657013440658 -0.071839259327 -642.938382996000 1.718630444659 -644.750354970159 -1.811971974159 -644.809513643470 -0.059158673311 -644.847353251824 -0.037839608354 -644.874730041059 -0.027376789235 -644.873938223077 0.000791817982 -644.895756835155 -0.021818612078 -644.925659696020 -0.029902860865 -644.925952693035 -0.000292997015 -644.926072584715 -0.000119891680 -644.926079340858 -0.000006756143 -644.926083079261 -0.000003738403 -644.926112201493 -0.000029122232 -644.926110597598 0.000001603895 -644.926112639893 -0.000002042296 -644.926112612701 0.000000027192 -644.926112663733 -0.000000051031 -644.926112678328 -0.000000014595 -644.926112679186 -0.000000000858 -644.926112679218 -0.000000000032 -644.926112679221 -0.000000000003 -644.926112679 23 6.429317391089e+02 -3.167799846504e+03 1.048597381069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56002212e+00 1.20125346e+00 -4.99887532e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005580374 -0.052158785 -0.000009448 -0.053519436 0.032107245 0.000009212 0.024153738 -0.006201413 0.000005269 0.025904150 0.002197380 0.000001535 -0.009980033 -0.013183689 -0.000067216 -0.006157675 0.020637440 0.000032731 -0.002925093 -0.009662861 0.000009490 0.002293989 0.003730583 0.000009329 0.017376842 -0.030002625 -0.000002028 -0.032915369 0.065086582 -0.000020603 0.021620133 -0.014383490 0.000040039 0.025772692 0.006007194 0.000016326 -0.006807864 -0.029932334 -0.000017845 0.001006964 0.028821494 -0.000019223 -0.005498115 -0.002147769 0.000003880 0.000315151 0.004056428 -0.000003423 -0.003356322 -0.005014740 -0.000005610 -0.001434214 0.005606434 -0.000001325 0.004269606 -0.004380550 0.000002045 0.005823612 0.002614335 0.000008939 -0.005568719 -0.008345457 0.000012123 0.005206337 0.004548597 -0.000004196 0.065086582 0.016887004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.944992642854 -644.945027533673 -0.000034890820 -644.944995075241 0.000032458432 -644.945028234106 -0.000033158865 -644.945030153827 -0.000001919721 -644.945030314794 -0.000000160967 -644.945030327830 -0.000000013036 -644.945030331445 -0.000000003615 -644.945030331552 -0.000000000107 -644.945030331547 0.000000000005 -644.945030331551 -0.000000000004 -644.945030332 11 6.419290813782e+02 -3.136031811420e+03 1.033388094488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795456 -18.793240 -14.206683 -14.025827 -9.987026 -9.975003 -9.938833 -9.934165 -9.933212 -9.924012 -9.922159 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0.816589 0.856584 0.880076 0.903338 0.949423 0.950962 0.966039 0.977284 1.001994 1.014808 1.046711 1.085683 1.109785 1.126473 1.153065 1.169581 1.253285 1.281925 1.315159 1.359435 1.386799 1.423608 1.458582 1.573782 1.745164 22.228876 22.453258 22.544718 22.553769 22.593450 22.659435 22.679474 22.728172 22.740498 22.771923 31.350037 31.482055 41.458558 41.559150 29.116991 29.116823 22.047185 22.045752 15.956669 15.954031 15.953856 15.952695 15.953260 15.955942 15.954394 15.953418 15.954478 15.955889 2.477499 2.791762 1.862313 1.585487 1.731937 1.677347 1.711699 1.704826 1.908188 1.585105 1.520509 1.684190 1.479041 1.538646 1.816577 1.677115 1.883798 1.847794 1.514649 1.711237 1.379742 1.426500 1.365913 1.050135 1.440463 1.131852 1.539348 1.406550 1.222911 1.578390 2.013735 2.388873 2.591199 1.402490 1.445336 2.333322 1.677948 1.652811 1.430448 1.838205 1.818515 2.524764 1.460521 1.274204 1.552236 1.733563 1.192507 1.287216 1.907875 2.218409 1.580177 1.850316 1.857118 1.251885 1.012124 1.188013 1.869736 2.206712 1.277861 1.394325 1.320916 1.547730 1.506899 1.643509 2.207279 1.487831 1.894865 1.831381 1.411663 1.892419 1.878888 1.931419 1.807020 1.583703 1.981367 1.543594 2.516889 2.049458 1.556042 2.425656 1.945377 2.270289 2.172602 1.661733 2.160245 1.928216 1.537395 2.695359 2.553056 2.254014 1.940581 2.524863 2.289722 2.968193 2.208532 3.147207 2.648947 2.674217 2.492705 2.300867 2.244862 2.073675 2.346263 2.663123 2.575213 2.738255 2.862755 2.796704 2.921116 2.737995 2.906564 2.899672 2.946874 3.088481 2.904038 3.017009 2.615067 2.770448 2.639020 2.868633 2.740351 2.779542 2.916835 3.933942 3.334455 3.124942 4.861177 5.364638 57.413762 57.409019 57.414644 57.397678 57.406458 57.402105 57.401655 57.400687 57.389470 57.377093 80.066109 80.071421 105.851396 105.838771 6.419290813782D+02 PT1059.200S 2017-04-29T06:58:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.203835 -0.249029 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79546 -18.79324 -14.20668 -14.02583 -9.98703 -9.97500 -9.93883 -9.93417 -9.93321 -9.92401 -9.92216 -9.92046 -9.91957 -9.91860 -1.10127 -0.94503 -0.86839 -0.81055 -0.77377 -0.72859 -0.71083 -0.66893 -0.63925 -0.58680 -0.56390 -0.55444 -0.50579 -0.49763 -0.49142 -0.46318 -0.45659 -0.44366 -0.42576 -0.42027 -0.41051 -0.38932 -0.38720 -0.37376 -0.35750 -0.33450 -0.32805 -0.31099 -0.28752 -0.26513 -0.26142 -0.25518 -0.23568 -0.23072 -0.19048 -0.13445 -0.07596 -0.04548 -0.02474 0.04229 0.05150 0.06411 0.08949 0.10036 0.11321 0.11465 0.11983 0.12548 0.13921 0.15908 0.16823 0.17657 0.19152 0.20399 0.21586 0.22379 0.23619 0.24708 0.24736 0.25134 0.28181 0.28339 0.28965 0.30759 0.31924 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147 148 149 150 151 152 153 154 155 156 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13275 0.85884 0.99015 0.93087 1.36210 0.87191 1.05561 0.44731 0.18666 0.37558 1.13272 0.85890 0.98274 0.93945 1.05949 1.16639 1.07279 0.30443 0.34109 0.40502 1.15966 0.83049 0.89160 0.65278 0.98831 0.94923 0.97075 0.16238 0.05340 0.31483 1.15906 0.83132 0.81783 0.76467 1.00143 0.97026 1.17706 0.22321 0.19790 0.52810 1.17431 0.81385 0.75189 0.44686 0.92096 0.90904 0.79077 -0.10122 -0.35677 0.21559 1.17438 0.81381 0.75934 0.44280 0.93124 0.91426 0.75241 -0.09926 -0.34813 0.19900 1.17436 0.81391 0.75273 0.61231 0.92169 0.96264 0.73454 0.20833 0.19956 0.22050 1.17425 0.81406 0.73891 0.58244 0.89571 0.92708 0.82738 0.19900 0.19930 0.27706 1.17430 0.81394 0.75520 0.38457 0.79981 0.90683 0.88751 -0.05646 -0.13647 0.23865 1.17441 0.81398 0.76649 0.32241 0.90767 0.87811 0.77748 -0.04449 -0.14481 0.17798 1.17439 0.81401 0.75511 0.55082 0.92219 0.93802 0.74823 0.07761 0.18309 0.24276 1.17436 0.81404 0.75169 0.54847 0.90834 0.94130 0.76892 0.06309 0.20113 0.25361 1.17440 0.81417 0.75296 0.53416 0.93489 0.91332 0.76123 0.07992 0.03384 0.24913 1.17444 0.81413 0.75728 0.53506 0.94505 0.91334 0.73747 0.13239 -0.02194 0.24004 0.50595 0.20149 0.51380 0.25142 0.51521 0.23311 0.51573 0.23926 0.51532 0.25029 0.51561 0.25302 0.46871 0.16808 0.49435 0.19515 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.211787 -0.263019 0.026580 -0.670839 0.434737 0.460133 -0.600571 -0.635208 0.232133 0.370782 -0.406227 -0.424964 -0.247999 -0.227259 0.292560 0.234776 0.251678 0.245003 0.234393 0.231373 0.363219 0.310506 0.00000 1.57997685e+00 1.36040666e+00 4.26044831e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0159 3.4578 0.0011 5.2994 -86.3914 -68.5227 -84.9628 -11.2232 -0.0037 0.0015 -6.4324 11.4363 -5.0039 -11.2232 -0.0037 0.0015 98.4091 33.6045 0.0156 7.3124 32.0325 0.0251 -12.5998 -5.0956 0.0104 -0.0003 -2869.3502 -766.4803 -88.6509 -107.0945 -0.1337 -86.6879 -0.0190 -0.0868 -0.0292 -586.5493 -517.7822 -182.7322 -0.0024 -0.0404 13.5433 0 -644.9450303 3.676E-9 1.86E-4 -4.7823244,8.5025754,-3.720251,-8.3441768,-0.0027233,0.0010786 C01 [X(C10H8N2O2)] 1.5799768 1.3604067 0.000426 @ 0.000060077 0.000235402 -0.000005253 -0.000402353 0.000488764 0.000001563 0.000726872 -0.000598355 0.000011446 -0.000192896 -0.000029160 0.000005188 -0.000074519 0.000009248 0.000000524 0.000106406 -0.000091980 -0.000002407 0.000163617 0.000001274 -0.000001200 -0.000042100 0.000271637 0.000000047 -0.000763466 0.000081825 -0.000003345 0.000174976 -0.000296284 0.000002267 -0.000068469 -0.000087364 0.000000282 -0.000051208 0.000101815 -0.000000073 0.000002417 -0.000015061 -0.000000065 0.000071393 -0.000011514 0.000000422 0.000026481 -0.000031176 0.000000270 0.000001078 -0.000024073 0.000000262 0.000041152 -0.000027068 0.000000023 0.000037906 -0.000009120 -0.000000080 -0.000006739 -0.000053916 -0.000000134 0.000010401 0.000005825 0.000000027 0.000131507 0.000047828 -0.000011054 0.000047465 0.000031454 0.000001289 180.11919999999992 AuxInfo=1/0/N:14,13,12,11,8,7,6,5,10,9,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s11;s12s13;s7;s8;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000025714 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,12,11,8,7,6,5,10,9,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s11;s12s13;s7;s8;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10288.inp" -scrdir="/scratch/" chk=000025714-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000025714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 2 2 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 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| 0.000761 0.000187 0.001640 0.000520 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.705014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.7695963533 156 368 156 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,11,8,7,6,5,10,9,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s11;s12s13;s7;s8;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273098 0.000000 1.291961 1.309637 0.000000 4.259245 2.635430 2.969829 0.000000 4.143831 4.846724 3.765342 4.277563 0.000000 5.027150 5.104559 4.304214 3.741704 1.455617 0.000000 2.727898 3.636608 2.443049 3.761467 1.416459 2.467860 0.000000 4.825837 4.283061 3.811547 2.431494 2.481905 1.418305 2.827767 0.000000 2.378910 2.393452 1.465388 2.484401 2.458336 2.840127 1.404356 2.447256 0.000000 3.715301 2.873778 2.555272 1.378087 2.899485 2.487374 2.496225 1.416382 1.457708 0.000000 5.032143 6.120271 4.937577 5.715332 1.438104 2.500773 2.496146 3.791336 3.782424 4.337323 0.000000 6.423047 6.526722 5.742107 4.933191 2.485696 1.439120 3.771882 2.501844 4.278816 3.809359 2.848783 0.000000 6.390455 7.303870 6.190411 6.514609 2.458357 2.865547 3.761599 4.283536 4.916666 5.170005 1.392443 2.463063 0.000000 6.985521 7.473052 6.524980 6.177030 2.841709 2.461309 4.257828 3.768010 5.111189 4.948683 2.450522 1.393632 1.437576 0.000000 2.326933 3.904506 2.598438 4.628870 2.188278 3.472012 1.094007 3.921243 2.147122 3.471710 2.751514 4.668685 4.136587 4.922798 0.000000 5.811181 4.967838 4.709885 2.655504 3.472939 2.172476 3.924720 1.096966 3.444883 2.165070 4.669939 2.728247 4.923220 4.115028 5.018200 0.000000 4.840257 6.300255 5.030719 6.332787 2.188136 3.487772 2.726320 4.666410 4.125989 4.972261 1.096168 3.944924 2.167198 3.451714 2.524937 5.622667 0.000000 7.194990 6.998066 6.376582 5.051231 3.478397 2.191073 4.653775 2.736944 4.921010 4.150328 3.944878 1.096106 3.458962 2.165321 5.623560 2.504035 5.041025 0.000000 7.166199 8.263956 7.099402 7.595920 3.455161 3.960122 4.656471 5.378225 5.897577 6.242637 2.164424 3.444929 1.094770 2.194752 4.852237 5.998653 2.506880 4.350780 0.000000 8.081179 8.527316 7.607833 7.089200 3.937347 3.454692 5.353546 4.658084 6.182579 5.923901 3.434174 2.159984 2.191776 1.095739 6.001164 4.821386 4.347363 2.494223 2.511749 0.000000 3.853465 1.857609 2.592847 1.024717 4.847345 4.552403 4.055514 3.345252 2.660081 2.068454 6.270843 5.831568 7.207770 7.012724 4.743670 3.673809 6.751860 6.029536 8.265499 7.970199 0.000000 5.275548 3.580662 3.986599 1.016838 4.864338 4.050301 4.575652 2.636315 3.401558 2.082152 6.278645 5.029896 6.909233 6.366317 5.517138 2.420529 7.006408 4.924366 8.003583 7.176959 1.784710 0.000000 C10H8N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,11,8,7,6,5,10,9,4,3,1,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s11;s12s13;s7;s8;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5513211 0.4536519 0.3510071 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= 5050 NPrTT= 26424 LenC2= 4682 LenP2D= 16421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.58D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.592499043443 -644.665463102106 -0.072964058663 -642.939071620779 1.726391481327 -644.725897026905 -1.786825406126 -644.805945780063 -0.080048753158 -644.883484345333 -0.077538565271 -644.881610837953 0.001873507380 -644.914328935746 -0.032718097793 -644.936739651747 -0.022410716000 -644.944236545714 -0.007496893968 -644.944900011776 -0.000663466061 -644.944942139677 -0.000042127902 -644.944949897629 -0.000007757952 -644.944952621058 -0.000002723429 -644.945024965126 -0.000072344067 -644.945023918226 0.000001046900 -644.945025120305 -0.000001202080 -644.945025182215 -0.000000061910 -644.945025226592 -0.000000044377 -644.945025234932 -0.000000008340 -644.945025235225 -0.000000000293 -644.945025235259 -0.000000000033 -644.945025235260 -0.000000000001 -644.945025235 23 6.419291181083e+02 -3.136031861579e+03 1.033388121882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 1.02D+03 2.13D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 3.83D+02 3.37D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 1.77D+00 1.30D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 1.30D-03 4.54D-03. 58 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 3.22D-07 7.07D-05. 13 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 5.37D-11 8.85D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 7.81D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.785 -6.235 154.831 0.011 0.006 49.563 563.481 -23.192 432.344 0.032 0.016 72.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT867.800S 2017-04-29T07:02:43.000+02:00 -18.79546 -18.79324 -14.20668 -14.02583 -9.98703 -9.97500 -9.93883 -9.93416 -9.93321 -9.92401 -9.92216 -9.92046 -9.91957 -9.91860 -1.10127 -0.94503 -0.86839 -0.81055 -0.77377 -0.72859 -0.71083 -0.66893 -0.63925 -0.58680 -0.56390 -0.55444 -0.50579 -0.49763 -0.49142 -0.46318 -0.45659 -0.44366 -0.42576 -0.42027 -0.41051 -0.38932 -0.38720 -0.37376 -0.35750 -0.33449 -0.32805 -0.31099 -0.28752 -0.26513 -0.26142 -0.25518 -0.23568 -0.23072 -0.19048 -0.13445 -0.07596 -0.04548 -0.02474 0.04229 0.05150 0.06411 0.08949 0.10036 0.11321 0.11465 0.11983 0.12548 0.13921 0.15908 0.16823 0.17657 0.19152 0.20399 0.21586 0.22379 0.23620 0.24708 0.24736 0.25134 0.28181 0.28339 0.28965 0.30759 0.31924 0.33145 0.33193 0.34598 0.34824 0.35480 0.35790 0.37123 0.38475 0.38807 0.39123 0.39808 0.40098 0.40661 0.40901 0.41191 0.44750 0.45379 0.46237 0.48523 0.50728 0.50859 0.53387 0.53791 0.54737 0.56731 0.58258 0.58780 0.60747 0.62946 0.63394 0.66081 0.67820 0.68550 0.71870 0.73327 0.75579 0.76442 0.79789 0.81659 0.85658 0.88008 0.90334 0.94942 0.95097 0.96604 0.97729 1.00200 1.01481 1.04672 1.08568 1.10978 1.12648 1.15307 1.16958 1.25328 1.28193 1.31516 1.35944 1.38680 1.42361 1.45858 1.57378 1.74516 22.22888 22.45326 22.54472 22.55377 22.59345 22.65944 22.67947 22.72817 22.74050 22.77192 31.35004 31.48206 41.45856 41.55915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.211787 -0.263021 0.026583 -0.670836 0.434733 0.460140 -0.600575 -0.635201 0.232126 0.370784 -0.406227 -0.424966 -0.247997 -0.227257 0.292560 0.234775 0.251677 0.245002 0.234392 0.231372 0.363218 0.310505 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.211787 -0.263021 0.026583 0.002887 0.434733 0.460140 -0.308015 -0.400426 0.232126 0.370784 -0.154550 -0.179963 -0.013605 0.004114 0.00000 1.57432872e+00 1.36693652e+00 4.27076987e-04 2.38784567e+02 -6.23523306e+00 1.54830573e+02 1.14242460e-02 6.20253978e-03 4.95630695e+01 -11.4007 0.0003 0.0010 0.0011 5.7469 6.9130 68.9177 89.7148 126.0574 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 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