Gaussian 09 GINC-KIMIK2062 CBGUSER 000019318 EM64L-G09RevD.01 24-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 156.09779999999995 0 1 AuxInfo=1/0/N:12,6,7,8,10,11,5,9,3,4,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s5;s4;s7s9;s8s9;s6;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14499.inp" -scrdir="/scratch/" chk=000019318.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 000019318 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 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 4 4 5 6 15 9 7 8 12 13 14 10 16 11 17 10 11 18 19 20 21 22 1.2548 1.2547 1.4103 1.4301 1.0141 1.42 1.3948 1.3949 1.5194 1.0964 1.0965 1.3948 1.0859 1.395 1.087 1.3949 1.395 1.0872 1.087 1.0952 1.0952 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 1 1 2 3 3 7 3 3 3 12 12 13 5 5 10 5 5 11 4 4 10 7 7 9 8 8 9 6 6 6 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 15 15 2 9 9 7 8 8 12 13 14 13 14 14 10 16 16 11 17 17 10 11 11 9 18 18 9 19 19 20 21 22 21 22 22 122.8975 117.3519 119.7499 122.0312 118.9775 118.9913 119.9985 119.9993 120.0021 111.187 110.5052 110.5747 108.2709 107.9569 108.2424 119.9972 122.4147 117.588 120.0057 120.696 119.2983 120.0084 119.9952 119.9964 120.0097 118.0035 121.9868 119.9889 117.9799 122.0312 110.9761 110.9724 110.4863 107.7755 108.266 108.2542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 15 5 5 5 15 15 15 1 1 2 2 3 3 8 8 3 3 7 7 3 3 3 13 13 13 14 14 14 5 5 16 16 5 5 17 17 4 4 11 11 4 4 10 10 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 7 8 7 8 12 13 14 12 13 14 10 11 10 11 10 16 10 16 11 17 11 17 20 21 22 20 21 22 20 21 22 9 18 9 18 9 19 9 19 7 18 7 18 8 19 8 19 -0.0042 -179.9886 -179.6898 0.3257 178.5896 -61.149 58.677 -1.732 118.5294 -121.6446 -0.0025 179.9905 179.973 -0.034 -179.9844 0.093 0.0 -179.9226 179.9892 -0.0154 0.0048 -179.9998 -59.8272 59.9816 -179.9313 178.5985 -61.5927 58.4943 61.6277 -178.5635 -58.4765 -0.0048 -179.9852 179.9215 -0.0589 -0.0048 179.9954 179.9997 -0.0001 179.9978 -0.0226 0.0048 179.9844 -179.993 0.0068 0.0 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3929 LenP2D= 13740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.34D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00510 0.01257 0.01399 0.01428 0.01554 0.01928 0.01976 0.02153 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.04557 0.05513 0.05561 0.05719 0.08876 0.09795 0.12709 0.12780 0.15852 0.16000 0.16000 0.16000 0.16001 0.16072 0.16142 0.21714 0.21989 0.22301 0.23009 0.24067 0.24948 0.24999 0.25003 0.25583 0.30218 0.33481 0.34081 0.34217 0.34289 0.34356 0.35091 0.35151 0.35155 0.35379 0.37420 0.38412 0.42271 0.42911 0.44986 0.45396 0.45888 0.46476 0.46704 0.52145 0.75309 0.81490 RFO step: Lambda=-1.33395153D-06. 1 2 0.00079092 0.00000043 0.00000372 0.00000371 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.45225 2.45259 2.61510 2.77780 1.92875 2.76464 2.70685 2.70967 2.90488 2.09737 2.09688 2.64820 2.06589 2.64094 2.07239 2.67350 2.68001 2.06616 2.06563 2.08864 2.08890 2.08435 2.17593 2.06008 2.04715 2.15426 2.06555 2.06338 2.12184 2.09133 2.07002 1.92998 1.91814 1.91638 1.91540 1.91510 1.86785 2.10260 2.09821 2.08237 2.11019 2.08334 2.08965 2.08785 2.08575 2.10959 2.09022 2.11726 2.07570 2.08375 2.12142 2.07801 1.94054 1.94087 1.92351 1.89503 1.88129 1.88053 -0.00066 3.14130 -3.13477 0.00719 3.12932 -1.03657 1.01356 -0.01970 2.09759 -2.13546 0.00026 -3.14106 3.14050 -0.00082 -3.14054 0.00181 0.00069 -3.14014 3.14075 -0.00048 -0.00048 3.14147 -1.05697 1.05698 3.14122 3.10730 -1.06194 1.02231 1.05954 -3.10970 -1.02545 -0.00036 -3.14156 3.14048 -0.00072 -0.00006 -3.14145 3.14117 -0.00021 -3.14151 -0.00030 -0.00019 3.14102 -3.14147 -0.00007 0.00040 -3.14139 0.00038 0.00041 -0.00021 0.00027 0.00007 0.00002 0.00019 0.00022 0.00015 0.00007 0.00009 0.00014 0.00007 0.00008 0.00006 0.00032 0.00029 0.00005 0.00005 0.00013 0.00012 0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00008 0.00000 0.00001 0.00005 0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00006 0.00005 -0.00011 0.00006 0.00000 -0.00005 0.00006 0.00000 -0.00006 0.00004 0.00004 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -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 0.00048 0.00047 -0.00050 0.00023 0.00007 0.00071 0.00040 0.00043 0.00016 0.00019 0.00017 -0.00004 0.00009 -0.00008 0.00012 0.00007 0.00012 0.00010 0.00009 0.00011 0.00011 0.00013 0.00016 0.00009 -0.00025 0.00014 -0.00009 -0.00012 0.00020 0.00001 -0.00021 0.00000 -0.00004 -0.00009 0.00017 0.00020 -0.00025 0.00009 -0.00027 0.00017 0.00014 -0.00006 -0.00008 -0.00012 -0.00011 0.00024 -0.00010 0.00043 -0.00033 -0.00016 0.00045 -0.00030 -0.00004 -0.00005 -0.00016 0.00021 0.00003 0.00001 0.00007 0.00007 0.00015 0.00014 -0.00021 -0.00003 -0.00040 -0.00028 -0.00010 -0.00048 -0.00063 -0.00062 0.00063 0.00063 0.00003 0.00005 0.00003 0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00011 0.00010 -0.00002 -0.00017 0.00004 -0.00008 -0.00009 0.00012 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00012 0.00017 -0.00014 0.00062 0.00008 -0.00068 0.00004 0.00011 0.00014 -0.00003 0.00003 0.00018 0.00009 0.00011 0.00005 0.00053 0.00046 0.00002 0.00004 0.00018 0.00017 0.00001 -0.00014 0.00007 0.00007 -0.00030 0.00012 0.00018 -0.00022 -0.00004 0.00026 -0.00044 -0.00027 -0.00010 0.00026 0.00028 0.00030 -0.00018 0.00001 0.00017 -0.00016 -0.00014 0.00030 0.00026 0.00019 -0.00045 0.00026 -0.00012 -0.00014 0.00027 -0.00006 -0.00021 0.00026 0.00027 0.00008 -0.00022 -0.00024 -0.00017 -0.00027 -0.00027 -0.00069 -0.00069 0.00153 0.00140 0.00154 0.00195 0.00181 0.00195 -0.00002 -0.00006 0.00007 0.00004 -0.00010 -0.00023 -0.00011 -0.00023 0.00009 0.00004 0.00009 0.00004 -0.00005 0.00003 0.00004 0.00041 0.00048 0.00049 -0.00027 -0.00019 -0.00019 0.00005 -0.00001 0.00017 0.00011 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00005 0.00003 0.00009 -0.00001 0.00000 -0.00005 -0.00004 0.00059 0.00063 -0.00063 0.00085 0.00015 0.00003 0.00044 0.00053 0.00030 0.00016 0.00021 0.00014 0.00019 0.00003 0.00017 0.00060 0.00058 0.00012 0.00013 0.00029 0.00027 0.00014 0.00002 0.00017 -0.00018 -0.00013 0.00005 0.00008 -0.00002 -0.00003 0.00005 -0.00044 -0.00031 -0.00019 0.00043 0.00048 0.00005 -0.00009 -0.00025 0.00034 -0.00002 -0.00020 0.00022 0.00013 0.00008 -0.00021 0.00016 0.00032 -0.00047 0.00012 0.00039 -0.00050 0.00022 0.00022 -0.00008 -0.00001 -0.00021 -0.00016 -0.00020 -0.00020 -0.00054 -0.00054 0.00133 0.00137 0.00113 0.00167 0.00171 0.00147 -0.00065 -0.00068 0.00070 0.00066 -0.00008 -0.00018 -0.00007 -0.00018 0.00006 0.00003 0.00006 0.00003 -0.00016 0.00013 0.00002 0.00024 0.00052 0.00041 -0.00036 -0.00008 -0.00018 0.00002 -0.00001 0.00013 0.00010 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00004 0.00005 0.00008 -0.00002 0.00000 -0.00006 -0.00004 2.45285 2.45322 2.61446 2.77864 1.92890 2.76467 2.70729 2.71021 2.90517 2.09754 2.09709 2.64834 2.06607 2.64097 2.07256 2.67409 2.68060 2.06627 2.06576 2.08893 2.08917 2.08449 2.17595 2.06025 2.04697 2.15413 2.06560 2.06346 2.12182 2.09130 2.07007 1.92954 1.91783 1.91619 1.91583 1.91558 1.86790 2.10252 2.09796 2.08271 2.11017 2.08315 2.08987 2.08798 2.08583 2.10938 2.09037 2.11758 2.07523 2.08387 2.12181 2.07751 1.94075 1.94109 1.92342 1.89502 1.88108 1.88037 -0.00086 3.14110 -3.13531 0.00664 3.13064 -1.03520 1.01469 -0.01803 2.09931 -2.13398 -0.00039 3.14144 3.14120 -0.00015 -3.14061 0.00163 0.00062 -3.14033 3.14082 -0.00045 -0.00042 3.14150 -1.05713 1.05710 3.14124 3.10754 -1.06142 1.02272 1.05918 -3.10978 -1.02563 -0.00034 -3.14157 3.14061 -0.00062 -0.00005 -3.14147 3.14121 -0.00020 -3.14150 -0.00026 -0.00015 3.14109 -3.14149 -0.00007 0.00034 -3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000411 0.000092 0.002777 0.000791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.145197e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 4 4 5 6 15 9 7 8 12 13 14 10 16 11 17 10 11 18 19 20 21 22 1.2977 1.2979 1.3839 1.4699 1.0206 1.463 1.4324 1.4339 1.5372 1.1099 1.1096 1.4014 1.0932 1.3975 1.0967 1.4148 1.4182 1.0934 1.0931 1.1053 1.1054 1.103 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 6 1 1 2 3 3 7 3 3 3 12 12 13 5 5 10 5 5 11 4 4 10 7 7 9 8 8 9 6 6 6 20 20 21 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 15 15 2 9 9 7 8 8 12 13 14 13 14 14 10 16 16 11 17 17 10 11 11 9 18 18 9 19 19 20 21 22 21 22 22 124.6714 118.0341 117.2932 123.43 118.3472 118.2227 121.5725 119.8242 118.6033 110.5795 109.9014 109.8002 109.7445 109.7272 107.0198 120.4704 120.2186 119.311 120.9049 119.3668 119.7283 119.6247 119.5047 120.8706 119.7607 121.3103 118.929 119.3902 121.5486 119.0612 111.1846 111.2034 110.2088 108.5771 107.7902 107.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 15 15 5 5 5 15 15 15 1 1 2 2 3 3 8 8 3 3 7 7 3 3 3 13 13 13 14 14 14 5 5 16 16 5 5 17 17 4 4 11 11 4 4 10 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 7 8 7 8 12 13 14 12 13 14 10 11 10 11 10 16 10 16 11 17 11 17 20 21 22 20 21 22 20 21 22 9 18 9 18 9 19 9 19 7 18 7 18 8 19 8 -0.0376 179.9834 -179.6093 0.4117 179.2966 -59.3913 58.0727 -1.1288 120.1833 -122.3528 0.0147 180.0304 179.9375 -0.0468 -179.9396 0.1037 0.0397 -179.9171 179.952 -0.0274 -0.0276 179.993 -60.5598 60.5602 179.9789 178.0352 -60.8447 58.574 60.7073 -178.1726 -58.754 -0.0207 -179.9983 179.9364 -0.0412 -0.0033 -179.9916 179.9761 -0.0123 -179.9953 -0.0172 -0.0112 179.967 -179.9927 -0.0041 0.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:12,6,7,8,10,11,5,9,3,4,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s5;s4;s7s9;s8s9;s6;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195240 0.000000 6.323996 6.324152 0.000000 1.254838 1.254720 5.620063 0.000000 4.941175 4.941316 1.410299 4.209764 0.000000 7.005504 7.372344 1.430126 6.508547 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-0.69740 -0.35963 0.50467 -0.08962 -0.28826 -0.03989 -0.06426 -0.05655 -0.01634 0.02197 -0.01498 -0.07896 -0.00855 -0.01294 -0.11545 0.02262 -0.00929 0.00523 -0.00483 0.02348 -0.00246 -0.00307 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13265 0.85892 0.98251 0.91807 1.30680 0.96626 1.05506 0.41312 0.21683 0.37246 1.13265 0.85892 0.98252 0.91816 1.21472 1.05876 1.05452 0.36188 0.26915 0.37237 1.15906 0.83123 0.81388 0.72780 0.95019 0.96977 1.21174 0.11589 0.13654 0.48861 1.15952 0.83051 0.89702 0.58188 1.02769 0.96096 0.98405 0.17325 0.05146 0.30868 1.17441 0.81402 0.77576 0.26735 0.84270 0.96390 0.77486 -0.07941 -0.22764 0.18005 1.17422 0.81434 0.73380 0.59668 0.85548 0.85616 0.96256 0.04375 0.09907 0.20157 1.17426 0.81411 0.74640 0.52763 0.93214 0.92548 0.80730 0.03510 0.10811 0.27005 1.17427 0.81412 0.74535 0.53559 0.92294 0.92769 0.80862 0.10023 0.11381 0.25935 1.17423 0.81402 0.76539 0.29700 0.79952 0.95764 0.88465 -0.05810 -0.24743 0.22437 1.17436 0.81398 0.75438 0.56448 0.93253 0.95814 0.73434 0.11848 0.13849 0.21123 1.17436 0.81404 0.75642 0.54167 0.94126 0.94575 0.73947 0.11070 0.13236 0.21332 1.17418 0.81432 0.72332 0.69466 0.87525 0.92634 0.93349 0.13451 0.23937 0.21504 0.51936 0.25619 0.51929 0.25727 0.49992 0.19592 0.51942 0.22117 0.51799 0.24734 0.51118 0.20399 0.51107 0.20332 0.51342 0.26033 0.51361 0.26151 0.51225 0.25168 -8.9540 -0.9148 0.0183 9.0007 -80.1394 -65.0179 -72.3220 -0.9820 0.0015 -0.0208 -7.6463 7.4752 0.1711 -0.9820 0.0015 -0.0208 -121.0456 -10.5149 0.0011 -8.7912 -6.7768 0.2417 17.1680 0.7106 0.0825 0.1069 -3446.4882 -408.7873 -85.4296 -14.1975 -0.0417 7.4320 -0.1331 -0.3476 0.0689 -627.5489 -545.8703 -95.4874 -0.4602 -0.2486 4.9717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,6,7,8,10,11,5,9,3,4,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s5;s4;s7s9;s8s9;s6;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285628 0.000000 6.399734 6.389405 0.000000 1.297677 1.297854 5.676675 0.000000 5.040158 5.038294 1.383850 4.292975 0.000000 7.149316 7.512496 1.469947 6.637325 2.527876 0.000000 4.180834 4.806219 2.458153 3.771009 1.432402 2.970051 0.000000 4.802644 4.173646 2.438207 3.766005 1.433898 3.823663 2.464637 0.000000 2.372160 2.370777 4.213706 1.462986 2.829989 5.203724 2.435896 2.430986 0.000000 2.779862 3.652332 3.730952 2.487587 2.459961 4.371166 1.401368 2.829955 1.414753 0.000000 3.655419 2.776681 3.718015 2.489034 2.463252 4.989963 2.838041 1.397524 1.418202 2.464101 0.000000 8.641502 8.841272 2.472292 8.054548 3.803663 1.537194 4.477546 4.888091 6.599801 5.872968 6.190254 0.000000 7.025728 7.583015 2.122096 6.631015 2.849213 1.109883 2.953166 4.189984 5.254747 4.291855 5.220034 2.178885 0.000000 7.006379 7.568736 2.120621 6.614198 2.839275 1.109620 2.934217 4.183328 5.238946 4.272427 5.209534 2.178466 1.784390 0.000000 7.068339 6.758150 1.020648 6.211379 2.069888 2.139713 3.366043 2.599442 4.770004 4.528069 3.991110 2.534865 2.868164 2.877494 0.000000 4.827363 5.769284 2.717298 4.644149 2.196174 2.639861 1.093221 3.461174 3.423724 2.158460 3.931239 4.168494 2.432149 2.409714 3.729800 0.000000 5.774133 4.831519 2.671189 4.648952 2.191127 4.141111 3.458446 1.096662 3.426789 3.926608 2.162347 4.903280 4.635442 4.633987 2.389884 4.370407 0.000000 2.432501 3.974377 4.632698 2.685337 3.459954 5.039579 2.179855 3.922897 2.166439 1.093363 3.444295 6.574211 4.829017 4.807363 5.501875 2.504819 5.019550 0.000000 3.977787 2.431039 4.613631 2.688523 3.463459 5.963773 3.930726 2.178638 2.170748 3.444415 1.093085 7.066371 6.230912 6.222082 4.714357 5.023831 2.513356 4.329547 0.000000 8.977076 9.022300 2.753249 8.315513 4.079420 2.193743 4.901464 4.998292 6.863991 6.256876 6.331568 1.105259 3.106196 2.537937 2.571419 4.713022 4.873366 7.017808 7.133641 0.000000 8.992470 9.033952 2.753598 8.328850 4.085927 2.194085 4.913137 5.002974 6.875937 6.270466 6.339574 1.105398 2.539575 3.106122 2.559189 4.725302 4.873329 7.033278 7.140487 1.794980 0.000000 9.285625 9.686536 3.426779 8.814489 4.671058 2.179668 5.109575 5.864969 7.383320 6.507074 7.113982 1.102989 2.508723 2.509483 3.619594 4.586685 5.963621 7.079336 8.039218 1.784131 1.783746 0.000000 3.2725629 0.3855316 0.3464280 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= 136 136 136 136 136 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3917 LenP2D= 13641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.71D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.671981447656 -569.791253905414 -0.119272457759 -569.963002976142 -0.171749070728 -569.977619154135 -0.014616177993 -569.993508147896 -0.015888993761 -569.995899686496 -0.002391538600 -569.997201911003 -0.001302224508 -569.997453654180 -0.000251743176 -569.997465127087 -0.000011472907 -569.997400733335 0.000064393751 -569.997400816782 -0.000000083446 -569.997400868394 -0.000000051613 -569.997400884301 -0.000000015906 -569.997400971664 -0.000000087363 -569.997400972652 -0.000000000988 -569.997400973156 -0.000000000504 -569.997400973193 -0.000000000037 -569.997400973189 0.000000000004 -569.997400973 18 5.681414910732e+02 -2.657208208789e+03 8.557774506613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52278536e+00 -3.59915568e-01 7.19760175e-03 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 1 1 1 1 1 1 1 1 1 1 0.015771298 0.053568211 -0.000029143 0.027435462 -0.048856581 -0.000092687 0.034598961 -0.011391061 -0.000409529 -0.008721298 -0.000801106 0.000078004 -0.051971572 -0.004580794 0.000162822 -0.013164846 0.008067786 -0.000236844 0.012739272 0.021256782 0.000051235 0.016296302 -0.014470827 -0.000012388 -0.011597708 0.000384797 -0.000024119 -0.009386959 0.015419062 0.000007675 -0.008789375 -0.021389244 0.000013567 -0.003883990 -0.003220446 0.000139927 0.002833862 0.007300082 0.005977906 0.003460956 0.007080094 -0.005534401 -0.003374562 -0.004115395 -0.000011158 -0.004822118 0.001772029 0.000032434 -0.002984839 -0.005101202 -0.000005912 0.006936571 0.001377230 -0.000010888 0.007101533 0.000123850 -0.000019158 -0.002143479 -0.002921929 -0.006147210 -0.002534082 -0.003173901 0.006027970 -0.003799389 0.003672560 0.000041897 0.053568211 0.014165496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -570.009631703911 -570.009774425102 -0.000142721191 -570.009733126285 0.000041298817 -570.009782446413 -0.000049320128 -570.009783009927 -0.000000563514 -570.009784431199 -0.000001421272 -570.009708980047 0.000075451152 -570.009709077975 -0.000000097927 -570.009709010872 0.000000067103 -570.009709130841 -0.000000119969 -570.009709192298 -0.000000061456 -570.009709193181 -0.000000000884 -570.009709193520 -0.000000000339 -570.009709193568 -0.000000000048 -570.009709193571 -0.000000000003 -570.009709194 15 5.673462619011e+02 -2.635172376788e+03 8.453291241226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.774230 -18.774163 -14.186660 -14.043969 -9.977499 -9.960613 -9.954484 -9.929235 -9.929002 -9.925573 -9.923429 -9.919118 -1.081726 -0.925714 -0.886828 -0.800144 -0.736745 -0.702579 -0.696772 -0.625391 -0.603951 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22.500396 22.536655 22.554097 22.601620 22.606225 22.697597 22.753678 31.367744 31.512608 41.472360 41.579094 29.117038 29.117268 22.046997 22.045930 15.957131 15.959511 15.954555 15.954268 15.954759 15.954854 15.954799 15.956760 2.482073 2.811601 1.839863 1.611833 1.690334 1.648444 1.673048 1.925145 1.384112 1.572957 1.759462 1.271320 2.087298 1.697050 1.584494 1.036553 2.003551 1.328552 1.871782 1.230656 1.462782 1.075674 1.454656 1.203999 1.075021 1.412700 1.336899 1.401532 2.193945 2.375881 2.576229 1.619814 2.449404 1.394233 1.891781 1.277362 1.323811 1.373703 1.632101 1.848345 1.638589 2.019064 1.250591 1.140794 1.336668 1.338730 1.849353 1.608606 1.193051 1.662742 1.753576 1.623502 2.206248 1.266365 1.228090 1.599002 1.589596 2.131673 1.205198 1.793198 1.769029 1.351292 1.515850 1.701431 1.454606 1.654448 2.053912 2.309035 1.559127 2.096368 1.468151 2.179658 2.452885 2.400126 2.126930 1.532516 2.377691 2.275166 2.033242 2.632436 2.401516 2.819627 2.156646 2.627022 2.652151 2.009037 2.663391 2.416292 2.443036 2.328358 2.318592 2.509322 2.458557 2.853281 2.738061 2.939465 2.823363 2.806351 2.843720 2.846947 2.803979 3.027564 2.484861 2.603723 2.636539 2.775781 2.762670 2.564582 2.591735 2.653570 2.674968 3.919939 3.076993 3.885335 4.887087 5.362473 57.411842 57.407741 57.412149 57.406014 57.382857 57.389493 57.399177 57.382649 80.066862 80.069838 105.852161 105.838702 5.673462619011D+02 PT627.800S 2017-04-24T17:19:00.000+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 H H H H H H H H H H -0.222681 -0.223642 -0.404731 0.024992 0.513984 -0.337634 -0.340571 -0.401959 0.388709 -0.400416 -0.369356 -0.730478 0.224456 0.223435 0.304161 0.259416 0.234670 0.284825 0.285618 0.226253 0.224879 0.236072 0.00000 -9.96061 -9.95448 -9.92924 -9.92900 -9.92557 -9.92343 -9.91912 -1.08173 -0.92571 -0.88683 -0.80014 -0.73675 -0.70258 -0.69677 -0.62539 -0.60395 -0.56437 -0.53917 -0.50603 -0.47082 -0.46282 -0.44498 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77423 -18.77416 -14.18666 -14.04397 -9.97750 -9.96061 -9.95448 -9.92924 -9.92900 -9.92557 -9.92343 -9.91912 -1.08173 -0.92571 -0.88683 -0.80014 -0.73675 -0.70258 -0.69677 -0.62539 -0.60395 -0.56437 -0.53917 -0.50603 -0.47082 -0.46282 -0.44498 -0.44229 -0.42636 -0.41487 -0.39880 -0.39761 -0.38258 -0.36745 -0.35819 -0.35516 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13275 0.85886 0.98849 0.92981 1.29892 0.93507 1.05547 0.42433 0.22713 0.38435 1.13275 0.85886 0.98846 0.93005 1.21806 1.01635 1.05487 0.38085 0.27148 0.38442 1.15908 0.83122 0.81456 0.73826 0.95412 0.96563 1.20177 0.10263 0.15662 0.48244 1.15965 0.83048 0.89283 0.64663 1.00404 0.94071 0.96614 0.17294 0.05152 0.31859 1.17444 0.81409 0.77330 0.30264 0.84340 0.95012 0.76569 -0.07593 -0.21249 0.18366 1.17430 0.81435 0.73281 0.61719 0.83516 0.84410 0.95664 0.04690 0.10311 0.19946 1.17430 0.81415 0.74535 0.53925 0.92317 0.90891 0.80768 0.04532 0.09970 0.27724 1.17431 0.81415 0.74476 0.54757 0.91501 0.91186 0.80797 0.10208 0.10463 0.26716 1.17432 0.81408 0.76257 0.35143 0.77582 0.94520 0.87395 -0.07046 -0.24166 0.23221 1.17440 0.81401 0.75487 0.57093 0.92695 0.94986 0.73207 0.10509 0.12844 0.21461 1.17440 0.81406 0.75681 0.54981 0.93740 0.93642 0.73656 0.10176 0.12432 0.21617 1.17422 0.81435 0.72224 0.70595 0.86866 0.91918 0.92884 0.13728 0.23502 0.21555 0.51315 0.26091 0.51322 0.26105 0.49695 0.19579 0.51644 0.23454 0.51408 0.26028 0.50722 0.21114 0.50722 0.20958 0.50899 0.26493 0.50904 0.26583 0.50849 0.25474 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 H H H H H H H H H H -0.235185 -0.236161 -0.406333 0.016452 0.481085 -0.324023 -0.335080 -0.389503 0.382540 -0.371223 -0.347697 -0.721285 0.225944 0.225730 0.307257 0.249028 0.225644 0.281643 0.283198 0.226078 0.225124 0.236767 0.00000 -3.79934203e+00 -3.21225469e-01 2.35488483e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6570 -0.8165 0.0060 9.6914 -79.0648 -65.3413 -72.8498 -0.8833 -0.0318 -0.0034 -6.6462 7.0773 -0.4312 -0.8833 -0.0318 -0.0034 -140.9290 -9.4335 -0.0226 -10.0424 -5.7828 0.0151 15.3904 0.6425 0.0172 0.0240 -3517.0077 -425.2433 -86.7246 -12.9375 -1.8495 11.1736 -0.3244 -1.4663 -0.3378 -646.6065 -562.9032 -98.2251 -0.4560 -0.6567 5.9349 0 -570.0097092 5.909E-9 1.427E-4 -4.9412561,5.2618226,-0.3205665,-0.6566774,-0.023663,-0.0025538 C01 [X(C8H10N2O2)] -3.799342 -0.3212255 0.0023549 @ 0.000144614 0.000343318 -0.000060999 0.000230140 -0.000346655 -0.000063032 0.000371088 -0.000136723 0.000035630 -0.000354462 -0.000024941 0.000178080 -0.000379635 -0.000014716 0.000019916 -0.000130798 0.000266207 0.000008724 -0.000032173 0.000167379 0.000006057 0.000061639 -0.000173420 0.000004399 0.000467484 0.000028301 -0.000039761 -0.000174746 0.000136795 -0.000007881 -0.000191664 -0.000168113 -0.000010884 0.000042908 -0.000015477 0.000031106 0.000061571 0.000051229 0.000047848 0.000034504 0.000047791 -0.000076450 -0.000014657 -0.000070309 -0.000051940 -0.000048336 0.000047184 -0.000006537 -0.000032121 -0.000052732 0.000000336 0.000044798 0.000028367 0.000000348 0.000052563 -0.000030447 -0.000000126 -0.000057437 -0.000061940 -0.000096896 -0.000056476 -0.000062725 0.000087107 -0.000038803 0.000041628 -0.000005043 156.09779999999995 AuxInfo=1/0/N:12,6,7,8,10,11,5,9,3,4,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s5;s4;s7s9;s8s9;s6;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000019318 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,6,7,8,10,11,5,9,3,4,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s5;s4;s7s9;s8s9;s6;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17330.inp" -scrdir="/scratch/" chk=000019318-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 000019318 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 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000466 0.000143 0.030440 0.010693 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.458926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.4872946307 140 328 140 44 44 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 0 156.09779999999995 AuxInfo=1/0/N:12,6,7,8,10,11,5,9,3,4,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s5;s4;s7s9;s8s9;s6;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285628 0.000000 6.399734 6.389405 0.000000 1.297677 1.297854 5.676674 0.000000 5.040158 5.038293 1.383851 4.292974 0.000000 7.149316 7.512495 1.469947 6.637324 2.527876 0.000000 4.180833 4.806218 2.458153 3.771008 1.432402 2.970051 0.000000 4.802644 4.173646 2.438207 3.766004 1.433897 3.823662 2.464637 0.000000 2.372160 2.370777 4.213705 1.462985 2.829989 5.203724 2.435895 2.430986 0.000000 2.779863 3.652332 3.730951 2.487587 2.459961 4.371165 1.401368 2.829955 1.414753 0.000000 3.655420 2.776681 3.718016 2.489034 2.463252 4.989963 2.838041 1.397524 1.418202 2.464102 0.000000 8.641502 8.841271 2.472292 8.054548 3.803663 1.537194 4.477546 4.888091 6.599801 5.872968 6.190254 0.000000 7.025728 7.583014 2.122096 6.631015 2.849213 1.109883 2.953167 4.189984 5.254746 4.291855 5.220034 2.178886 0.000000 7.006379 7.568736 2.120621 6.614197 2.839276 1.109621 2.934217 4.183328 5.238946 4.272427 5.209534 2.178466 1.784390 0.000000 7.068339 6.758149 1.020648 6.211379 2.069889 2.139713 3.366043 2.599441 4.770004 4.528069 3.991110 2.534865 2.868164 2.877494 0.000000 4.827364 5.769284 2.717298 4.644149 2.196174 2.639860 1.093222 3.461174 3.423724 2.158461 3.931240 4.168493 2.432148 2.409713 3.729799 0.000000 5.774133 4.831519 2.671189 4.648952 2.191127 4.141111 3.458446 1.096662 3.426790 3.926608 2.162347 4.903279 4.635442 4.633987 2.389883 4.370406 0.000000 2.432502 3.974377 4.632698 2.685337 3.459953 5.039578 2.179855 3.922896 2.166440 1.093364 3.444296 6.574210 4.829016 4.807363 5.501875 2.504819 5.019550 0.000000 3.977788 2.431039 4.613630 2.688522 3.463458 5.963773 3.930725 2.178639 2.170748 3.444415 1.093084 7.066371 6.230912 6.222083 4.714357 5.023831 2.513356 4.329547 0.000000 8.977076 9.022300 2.753249 8.315513 4.079421 2.193743 4.901464 4.998293 6.863991 6.256876 6.331569 1.105258 3.106196 2.537937 2.571419 4.713021 4.873367 7.017808 7.133642 0.000000 8.992470 9.033951 2.753598 8.328849 4.085928 2.194085 4.913138 5.002974 6.875937 6.270465 6.339574 1.105398 2.539575 3.106122 2.559189 4.725301 4.873329 7.033277 7.140487 1.794979 0.000000 9.285625 9.686535 3.426779 8.814488 4.671059 2.179668 5.109575 5.864969 7.383320 6.507074 7.113983 1.102989 2.508723 2.509483 3.619594 4.586684 5.963620 7.079335 8.039218 1.784130 1.783746 0.000000 C8H10N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:12,6,7,8,10,11,5,9,3,4,1,2/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s5;s4;s7s9;s8s9;s6;s6;s6;s3;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.2725628 0.3855316 0.3464280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3917 LenP2D= 13641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.71D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.678273020027 -569.797012753669 -0.118739733641 -569.969350852583 -0.172338098914 -569.993026448838 -0.023675596256 -570.006956260804 -0.013929811965 -570.006272359509 0.000683901295 -570.007632345142 -0.001359985633 -570.009766059288 -0.002133714146 -570.009781766673 -0.000015707385 -570.009783664000 -0.000001897327 -570.009705426894 0.000078237106 -570.009705545804 -0.000000118910 -570.009705571888 -0.000000026084 -570.009705579356 -0.000000007468 -570.009705652656 -0.000000073300 -570.009705654165 -0.000000001509 -570.009705654384 -0.000000000219 -570.009705654434 -0.000000000050 -570.009705654446 -0.000000000012 -570.009705654 19 5.673462780895e+02 -2.635172423984e+03 8.453291456094e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 1.07D+03 3.02D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 5.11D+02 7.26D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 1.47D+00 1.62D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.38D-03 7.13D-03. 47 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.72D-07 1.10D-04. 10 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 3.22D-11 8.16D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 7.43D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.641 -2.247 110.464 0.153 0.010 52.316 489.745 -13.304 278.179 0.530 -0.015 78.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.500S 2017-04-24T17:21:46.000+02:00 -18.77423 -18.77416 -14.18666 -14.04397 -9.97750 -9.96061 -9.95448 -9.92924 -9.92900 -9.92557 -9.92343 -9.91912 -1.08173 -0.92571 -0.88683 -0.80014 -0.73675 -0.70258 -0.69677 -0.62539 -0.60395 -0.56437 -0.53917 -0.50603 -0.47082 -0.46282 -0.44498 -0.44229 -0.42636 -0.41487 -0.39880 -0.39761 -0.38258 -0.36745 -0.35819 -0.35516 -0.33772 -0.32135 -0.28489 -0.25102 -0.24126 -0.23468 -0.21453 -0.19778 -0.11363 -0.05585 -0.02298 0.03924 0.06196 0.06896 0.08484 0.09162 0.09835 0.11444 0.12565 0.14245 0.14627 0.14846 0.16451 0.16719 0.16911 0.17743 0.18844 0.19945 0.21683 0.24486 0.24717 0.25206 0.26698 0.27213 0.27961 0.28932 0.30626 0.31714 0.33294 0.33797 0.34446 0.34762 0.36336 0.37200 0.38527 0.38933 0.41369 0.41600 0.42160 0.43542 0.46025 0.47382 0.47818 0.51284 0.54150 0.55043 0.58251 0.59599 0.60151 0.61146 0.63259 0.64060 0.69364 0.69730 0.70862 0.73683 0.75261 0.82858 0.83924 0.85902 0.87930 0.90025 0.90687 0.91874 0.95201 0.96895 1.01549 1.02943 1.04257 1.05955 1.06465 1.09994 1.14523 1.18182 1.24286 1.28640 1.32218 1.36987 1.44581 1.50773 1.56026 1.76419 22.25108 22.50040 22.53666 22.55410 22.60162 22.60623 22.69760 22.75368 31.36774 31.51261 41.47236 41.57909 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 H H H H H H H H H H -0.235187 -0.236162 -0.406340 0.016454 0.481099 -0.324013 -0.335087 -0.389506 0.382542 -0.371234 -0.347693 -0.721285 0.225941 0.225726 0.307259 0.249029 0.225646 0.281646 0.283198 0.226078 0.225124 0.236767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.235187 -0.236162 -0.099080 0.016454 0.481099 0.127654 -0.086058 -0.163861 0.382542 -0.089588 -0.064495 -0.033317 0.00000 -3.79747377e+00 3.42553901e-01 -6.54555124e-03 2.13641139e+02 -2.24716831e+00 1.10463661e+02 1.52671205e-01 9.64483252e-03 5.23163530e+01 -18.2613 -7.3536 -6.0836 -0.0011 -0.0011 -0.0010 40.2517 70.1201 96.0524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2291 70.0403 95.9769 114.2649 134.7343 232.6827 253.6997 275.9627 291.1082 388.0812 412.2969 434.4610 463.7865 497.4228 517.7049 624.7736 641.2825 664.7054 730.5088 767.4712 804.0189 820.1017 823.7990 839.3174 932.2165 976.4499 982.5810 989.9670 1069.4242 1098.2985 1110.0286 1143.5685 1159.2890 1179.7443 1236.7821 1266.7906 1285.8096 1309.6246 1346.0844 1361.2251 1388.6582 1398.8782 1452.2590 1476.1539 1478.5681 1484.6385 1498.7677 1521.2079 1584.7634 1629.0040 2951.2928 2988.6763 2992.7384 3082.8681 3099.7574 3128.1430 3162.8961 3181.7913 3184.6247 3556.8371 3.4200 4.4271 2.9570 4.1863 3.2846 5.8045 1.2530 4.9805 4.1790 3.8097 1.8231 1.5204 6.1637 2.9031 6.1507 6.9290 7.1895 4.5745 4.5973 7.2468 1.1696 1.2297 4.1975 1.7093 2.0634 1.3194 1.3386 2.9724 2.7151 3.0275 1.4202 1.4951 2.2730 1.4389 4.4607 1.1093 1.4217 1.5985 6.7173 1.5547 3.6787 1.2372 4.3269 1.4004 1.0402 1.3427 1.0890 3.2716 5.6559 6.5077 1.0578 1.0366 1.1044 1.1010 1.0986 1.0902 1.0877 1.0947 1.0963 1.0771 0.0033 0.0128 0.0160 0.0322 0.0351 0.1852 0.0475 0.2235 0.2087 0.3381 0.1826 0.1691 0.7811 0.4232 0.9713 1.5936 1.7420 1.1908 1.4455 2.5149 0.4455 0.4873 1.6784 0.7095 1.0565 0.7412 0.7615 1.7163 1.8295 2.1517 1.0310 1.1519 1.7999 1.1799 4.0201 1.0488 1.3849 1.6153 7.1712 1.6973 4.1796 1.4264 5.3767 1.7979 1.3398 1.7437 1.4413 4.4605 8.3691 10.1746 5.4287 5.4554 5.8277 6.1652 6.2194 6.2854 6.4113 6.5298 6.5510 8.0289 0.6221 0.1223 0.8041 0.9498 3.3737 0.9028 2.1467 0.3079 0.6663 0.8601 45.7703 59.2846 0.8944 3.6166 2.4537 1.1935 17.9758 24.0816 3.5216 0.9241 6.8590 18.7665 7.2628 63.2864 1.3074 3.6273 0.1812 0.2513 1.0734 9.0565 15.7715 2.0710 42.2471 277.9243 520.9268 0.0171 18.2037 24.0303 96.6376 11.3827 117.4469 25.7164 1.8892 21.0262 14.4973 15.1607 41.1792 112.0872 14.8785 405.6645 47.9858 29.0066 29.0392 41.2836 27.2420 13.5245 6.5878 1.0148 7.9731 70.7884 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.31 -0.19 0.09 -0.14 0.18 -0.09 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.01 0.19 -0.11 0.43 -0.18 0.11 0.43 0.00 0.00 0.36 0.00 0.00 -0.26 0.00 0.00 0.33 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.19 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.04 0.05 -0.23 0.37 -0.05 0.22 0.37 0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 0.08 0.00 0.00 -0.14 -0.05 0.27 -0.23 0.05 -0.26 -0.24 0.00 0.00 0.17 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.21 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.20 0.00 0.00 0.01 0.00 -0.01 -0.05 0.09 -0.19 0.36 -0.07 0.19 0.37 0.00 0.00 0.20 0.00 0.00 -0.26 0.00 0.00 0.13 0.00 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