Gaussian 09 GINC-KIMIK2069 CBGUSER 000161096 EM64L-G09RevD.01 5-Sep-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 182.11849999999993 0 1 AuxInfo=1/0/N:14,7,8,9,10,11,12,13,4,6,5,2,3,1/E:(2,3,4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.2,10.2,11.2/rA:25ONNN2N2N2CCCCC3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s2s7;s3;s3s9;s2s4s6;s3s4s5;s1s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21737.inp" -scrdir="/scratch/" chk=000161096.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 000161096 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 14 14 14 13 14 7 8 11 9 10 12 11 12 12 13 11 13 8 15 16 17 18 10 19 20 21 22 23 24 25 1.3753 1.4203 1.4686 1.4686 1.4176 1.4687 1.4687 1.4176 1.3428 1.3427 1.3427 1.3427 1.3428 1.3428 1.4853 1.0804 1.0796 1.0799 1.0801 1.4854 1.0802 1.0797 1.0799 1.0801 1.0952 1.0953 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 13 7 8 9 10 11 12 11 2 2 8 8 15 2 2 7 7 17 3 3 10 10 19 3 3 9 9 21 2 2 4 3 3 4 1 1 5 1 1 1 23 23 24 1 2 2 3 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 11 11 12 12 12 13 13 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 4 6 6 4 5 5 5 6 6 23 24 25 24 25 25 116.5639 120.8089 120.7777 120.8035 120.7751 113.3705 113.3673 113.3611 112.658 116.3926 118.5497 119.379 116.9429 115.6909 112.6904 119.3767 118.6518 117.1797 112.6586 116.386 118.5528 119.3789 116.9441 115.6884 112.6858 119.3706 118.6428 117.1936 116.6797 116.6869 126.6334 116.6915 116.6767 126.6318 116.691 116.673 126.636 111.0867 111.0917 107.9398 110.8579 107.8553 107.8523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 12 12 11 11 13 13 12 12 13 13 11 11 15 15 16 16 19 19 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 13 13 14 14 14 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 8 8 8 8 10 10 10 10 5 6 23 24 25 15 16 17 18 4 6 4 6 19 20 21 22 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 17 18 17 18 21 22 21 22 -0.0011 179.9918 61.9549 -61.9442 -179.9942 138.7472 -0.3032 0.0455 -138.5931 30.0004 -149.9836 -42.1263 137.8897 138.7453 -0.2998 0.0456 -138.607 30.0019 -149.9759 -42.1213 137.9009 -179.9726 0.0095 -179.9966 -0.0213 -179.9989 0.0259 179.9724 -0.0196 179.9777 -0.0044 -179.9821 0.01 -154.7993 0.0123 -0.8681 153.9434 -154.8003 0.0115 -0.8591 153.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5284 LenP2D= 18026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.38D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00707 0.01029 0.01405 0.01475 0.02010 0.02103 0.02294 0.02448 0.02453 0.02498 0.02523 0.03191 0.03430 0.03630 0.03636 0.03851 0.04081 0.04283 0.04959 0.05366 0.10065 0.10626 0.10843 0.11560 0.12342 0.12420 0.12561 0.13674 0.14517 0.15205 0.16008 0.16048 0.16123 0.17814 0.18176 0.24423 0.24825 0.25001 0.25014 0.26718 0.27722 0.29051 0.30034 0.30365 0.32385 0.33285 0.33915 0.34213 0.34331 0.34652 0.35347 0.35766 0.35960 0.35978 0.35987 0.36008 0.36044 0.36150 0.36546 0.38916 0.42822 0.43292 0.51747 0.51864 0.52407 0.55605 0.56515 0.57436 0.60271 RFO step: Lambda=-8.79054691D-07. 1 2 3 0.00219831 0.00000524 0.00000000 0.00001202 0.00001174 0.00001174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.60044 2.79583 2.78778 2.78550 2.61484 2.78663 2.78935 2.61783 2.59914 2.58428 2.60387 2.57597 2.59547 2.57267 2.91552 2.06806 2.07217 2.07164 2.06795 2.91441 2.06796 2.07194 2.07218 2.06804 2.08387 2.08426 2.07775 2.03841 2.23746 2.23108 2.22768 2.23285 1.99311 1.98726 1.98181 2.02485 2.04610 2.09064 2.05948 2.01340 2.04497 2.02374 2.06232 2.08989 2.01273 2.02405 2.04550 2.08930 2.06036 2.01376 2.04741 2.02533 2.05729 2.09106 2.01349 2.04237 2.04263 2.19691 2.04991 2.04171 2.19030 2.07097 1.99668 2.21552 1.93140 1.92982 1.81600 1.90201 1.94351 1.94040 0.01525 -3.12130 1.02023 -1.08893 3.10947 2.28942 -0.18761 0.19226 -2.28029 -0.91354 2.27921 -2.36579 0.82696 2.28694 -0.18870 0.18649 -2.29331 -0.85279 2.33974 -2.29799 0.89453 -3.05772 0.02763 -3.06171 0.02413 3.03842 -0.04765 -3.11166 0.02418 3.03798 -0.04737 -3.12794 0.01920 -2.61469 0.00044 -0.00227 2.61287 -2.60908 -0.00005 0.00324 2.61228 0.00007 0.00000 0.00005 -0.00021 0.00003 0.00003 -0.00023 0.00000 0.00002 -0.00003 0.00010 -0.00007 0.00006 -0.00002 -0.00002 -0.00002 -0.00007 -0.00004 -0.00004 -0.00002 -0.00002 -0.00007 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00009 -0.00002 -0.00008 -0.00004 -0.00012 -0.00007 0.00004 0.00004 0.00002 0.00005 0.00005 0.00000 -0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00005 0.00007 -0.00003 -0.00004 0.00001 -0.00005 -0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00006 0.00000 0.00005 0.00003 -0.00003 -0.00001 -0.00002 0.00007 -0.00009 0.00001 0.00002 0.00000 0.00007 0.00003 0.00000 0.00002 0.00004 -0.00005 0.00007 -0.00002 0.00008 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00006 0.00004 -0.00006 0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00011 0.00007 0.00009 -0.00001 0.00012 -0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00053 0.00034 0.00023 0.00052 0.00041 0.00029 0.00052 -0.00007 -0.00004 -0.00017 -0.00008 -0.00012 -0.00016 -0.00034 -0.00012 -0.00018 -0.00010 -0.00005 -0.00042 -0.00012 -0.00016 -0.00012 -0.00005 0.00000 0.00001 0.00001 0.00053 -0.00129 -0.00140 -0.00127 -0.00164 -0.00010 0.00012 0.00013 0.00001 -0.00050 0.00013 0.00030 -0.00006 0.00032 0.00002 0.00018 -0.00038 -0.00011 -0.00009 -0.00032 0.00008 0.00035 -0.00012 0.00035 -0.00004 0.00020 -0.00039 -0.00011 0.00006 -0.00010 0.00003 0.00007 -0.00013 0.00003 0.00007 0.00011 -0.00018 0.00023 0.00027 0.00037 -0.00020 -0.00031 -0.00033 0.00089 -0.00069 -0.00009 -0.00017 -0.00012 0.00151 0.00233 -0.00166 -0.00195 -0.00037 -0.00018 0.00176 0.00194 0.00182 0.00262 -0.00161 -0.00186 -0.00034 0.00039 0.00196 0.00269 0.00029 0.00009 0.00029 -0.00051 -0.00054 0.00026 -0.00132 0.00047 0.00031 0.00051 0.00091 -0.00082 0.00037 -0.00030 0.00110 0.00043 0.00032 -0.00031 0.00093 0.00029 -0.00002 0.00049 0.00024 -0.00035 -0.00019 0.00023 -0.00031 -0.00016 0.00018 0.00002 0.00030 0.00001 0.00018 0.00020 0.00006 0.00015 0.00004 0.00002 -0.00004 0.00004 0.00011 0.00003 0.00002 -0.00004 0.00004 0.00003 -0.00003 -0.00039 -0.00028 -0.00052 -0.00067 -0.00067 0.00004 -0.00002 -0.00009 -0.00033 0.00123 -0.00059 0.00013 -0.00010 -0.00051 -0.00024 -0.00027 0.00022 0.00038 -0.00024 0.00085 -0.00036 -0.00003 0.00000 -0.00049 -0.00031 -0.00015 0.00007 0.00044 -0.00016 0.00031 0.00000 0.00001 0.00011 -0.00006 -0.00002 -0.00005 0.00007 -0.00023 -0.00004 -0.00033 0.00003 0.00028 0.00029 0.00073 -0.00133 0.00075 0.00090 0.00077 0.00121 0.00010 -0.00022 0.00017 0.00143 -0.00162 0.00192 -0.00113 0.00109 0.00022 -0.00083 -0.00046 0.00082 -0.00052 0.00168 0.00034 -0.00226 0.00111 -0.00155 -0.00008 0.00054 -0.00093 -0.00123 0.00112 0.00240 -0.00095 0.00200 -0.00027 -0.00065 0.00014 -0.00182 -0.00103 -0.00068 0.00016 -0.00147 -0.00063 0.00002 -0.00004 0.00057 -0.00013 0.00033 0.00063 -0.00004 0.00036 0.00011 -0.00002 0.00013 -0.00007 0.00005 0.00005 -0.00025 0.00002 -0.00014 -0.00008 -0.00009 -0.00034 0.00000 -0.00013 -0.00009 -0.00009 0.00004 0.00004 -0.00002 0.00014 -0.00154 -0.00188 -0.00189 -0.00226 -0.00006 0.00010 0.00004 -0.00032 0.00073 -0.00046 0.00043 -0.00016 -0.00018 -0.00022 -0.00009 -0.00015 0.00027 -0.00032 0.00053 -0.00027 0.00031 -0.00011 -0.00014 -0.00035 0.00004 -0.00031 0.00033 -0.00009 0.00021 0.00002 0.00008 -0.00002 -0.00003 0.00005 0.00006 -0.00010 0.00000 0.00023 0.00004 -0.00018 -0.00003 -0.00004 0.00162 -0.00202 0.00066 0.00073 0.00064 0.00272 0.00243 -0.00188 -0.00179 0.00105 -0.00182 0.00370 0.00083 0.00292 0.00284 -0.00245 -0.00233 0.00045 -0.00016 0.00367 0.00306 -0.00197 0.00119 -0.00126 -0.00059 0.00000 -0.00067 -0.00255 0.00159 0.00271 -0.00044 0.00291 -0.00109 -0.00029 -0.00016 -0.00072 -0.00059 -0.00037 -0.00016 -0.00055 -0.00034 2.60046 2.79579 2.78834 2.78537 2.61517 2.78726 2.78931 2.61819 2.59925 2.58426 2.60400 2.57590 2.59553 2.57271 2.91527 2.06809 2.07203 2.07155 2.06786 2.91407 2.06796 2.07181 2.07209 2.06795 2.08391 2.08430 2.07773 2.03854 2.23592 2.22920 2.22578 2.23059 1.99305 1.98736 1.98184 2.02453 2.04683 2.09018 2.05991 2.01324 2.04478 2.02352 2.06222 2.08974 2.01300 2.02372 2.04603 2.08903 2.06067 2.01364 2.04727 2.02498 2.05733 2.09075 2.01382 2.04227 2.04284 2.19693 2.04999 2.04169 2.19027 2.07103 1.99674 2.21541 1.93140 1.93006 1.81603 1.90183 1.94348 1.94035 0.01687 -3.12332 1.02088 -1.08820 3.11011 2.29215 -0.18518 0.19039 -2.28209 -0.91250 2.27738 -2.36209 0.82779 2.28987 -0.18586 0.18404 -2.29564 -0.85234 2.33958 -2.29432 0.89759 -3.05969 0.02882 -3.06297 0.02354 3.03842 -0.04832 -3.11422 0.02577 3.04069 -0.04781 -3.12503 0.01811 -2.61498 0.00029 -0.00299 2.61227 -2.60945 -0.00020 0.00269 2.61194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000053 0.007498 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800974e-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 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 14 14 14 13 14 7 8 11 9 10 12 11 12 12 13 11 13 8 15 16 17 18 10 19 20 21 22 23 24 25 1.3761 1.4795 1.4752 1.474 1.3837 1.4746 1.4761 1.3853 1.3754 1.3675 1.3779 1.3631 1.3735 1.3614 1.5428 1.0944 1.0965 1.0963 1.0943 1.5422 1.0943 1.0964 1.0966 1.0944 1.1027 1.1029 1.0995 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 13 7 8 9 10 11 12 11 2 2 8 8 15 2 2 7 7 17 3 3 10 10 19 3 3 9 9 21 2 2 4 3 3 4 1 1 5 1 1 1 23 23 24 1 2 2 3 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 11 11 12 12 12 13 13 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 4 6 6 4 5 5 5 6 6 23 24 25 24 25 25 116.7921 128.1969 127.8315 127.6365 127.9329 114.1969 113.8618 113.5491 116.0154 117.2331 119.7847 117.9996 115.3596 117.1679 115.9518 118.162 119.7419 115.321 115.9694 117.1987 119.7081 118.0499 115.3797 117.308 116.0428 117.8741 119.8091 115.3647 117.0189 117.034 125.8736 117.4513 116.9814 125.4951 118.6581 114.4015 126.9397 110.6611 110.5707 104.0491 108.9769 111.3546 111.1766 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 14 14 13 13 13 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 12 12 11 11 13 13 12 12 13 13 11 11 15 15 16 16 19 19 20 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 13 13 14 14 14 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 11 11 12 12 12 12 13 13 11 11 13 13 8 8 8 8 10 10 10 5 6 23 24 25 15 16 17 18 4 6 4 6 19 20 21 22 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 17 18 17 18 21 22 21 0.8737 -178.8371 58.4547 -62.3911 178.1595 131.1743 -10.7493 11.0158 -130.6512 -52.3422 130.589 -135.5498 47.3814 131.0322 -10.8117 10.6853 -131.3967 -48.861 134.0572 -131.6651 51.253 -175.1947 1.5829 -175.4232 1.3824 174.0887 -2.7304 -178.2851 1.3853 174.0632 -2.7139 -179.2177 1.0998 -149.811 0.0253 -0.1301 149.7062 -149.4895 -0.0026 0.1855 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 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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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85938 0.95082 0.86182 0.97387 1.20645 1.27295 0.11075 0.36008 0.45198 1.15951 0.83052 0.85775 0.77999 0.86516 1.19575 0.94471 -0.09393 0.37987 0.16898 1.15951 0.83053 0.85740 0.77757 1.10174 0.95959 0.94544 0.20453 0.08844 0.17122 1.15966 0.83032 0.88545 0.71272 1.10451 0.97824 0.89616 0.21696 -0.01197 0.31745 1.15969 0.83027 0.89217 0.70761 1.08084 0.99616 0.88803 0.15452 -0.01394 0.29551 1.15973 0.83025 0.89612 0.71341 0.91890 1.15520 0.87621 -0.17252 0.25950 0.26365 1.17424 0.81424 0.75475 0.59487 0.81284 0.97620 0.88737 0.12230 0.20791 0.08829 1.17425 0.81422 0.75593 0.59633 0.81567 0.97724 0.87921 0.12848 0.21337 0.08613 1.17424 0.81424 0.75507 0.59517 0.84794 0.94103 0.88706 0.11991 0.20971 0.08801 1.17425 0.81423 0.75615 0.59678 0.85432 0.93744 0.88008 0.12405 0.21691 0.08634 1.17439 0.81419 0.79122 0.28909 0.89826 0.88564 0.76708 0.01298 0.25320 0.20255 1.17439 0.81419 0.79303 0.27994 0.89716 0.88974 0.76462 0.22253 0.02188 0.19543 1.17434 0.81421 0.78892 0.24513 0.85231 0.89254 0.79935 0.00770 0.23533 0.18472 1.17427 0.81431 0.75282 0.65384 0.79301 0.88967 0.98808 0.11585 0.13666 0.20332 0.52038 0.22561 0.51673 0.22949 0.51787 0.23217 0.52067 0.22257 0.52054 0.22624 0.51638 0.22719 0.51759 0.22990 0.52081 0.22352 0.51357 0.24613 0.51360 0.24681 0.51598 0.24611 -1.5976 -3.0011 -0.0696 3.4005 -68.1884 -90.8710 -76.9234 0.5778 0.4337 -1.4644 10.4725 -12.2101 1.7375 0.5778 0.4337 -1.4644 44.2343 -42.6887 0.0803 -24.6032 23.9011 -0.0549 -3.9028 -0.4191 -0.9773 -0.6174 -1827.8610 -1567.4569 -198.8411 -21.9740 -6.5922 -2.8979 -6.8788 -0.5893 1.9292 -632.4878 -362.8936 -272.2546 -0.8039 7.3622 -4.8136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:14,7,8,9,10,11,12,13,4,6,5,2,3,1/E:(2,3,4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.2,10.2,11.2/rA:25ONNN2N2N2CCCCC3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s2s7;s3;s3s9;s2s4s6;s3s4s5;s1s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.649484 0.000000 4.706359 4.704134 0.000000 4.102745 2.352777 2.352842 0.000000 2.356059 4.115139 2.355789 2.440702 0.000000 2.301074 2.351315 4.126421 2.447884 2.437647 0.000000 5.909271 1.475228 5.332784 3.104931 5.198677 3.635124 0.000000 5.249785 1.474022 5.966346 3.657415 5.188308 3.066488 1.542825 0.000000 5.980001 5.301174 1.474623 3.078306 3.652290 5.200394 5.785258 6.660635 0.000000 5.354620 5.944096 1.476062 3.640216 3.096376 5.201051 6.672861 7.280564 1.542241 0.000000 3.529135 1.383714 3.572700 1.375405 2.734714 1.373465 2.572061 2.566978 4.411821 4.798042 0.000000 3.570284 3.566058 1.385295 1.367540 1.377910 2.744262 4.426179 4.804408 2.566790 2.571344 2.302994 0.000000 1.376092 3.552507 3.561225 2.727220 1.363147 1.361396 4.783423 4.391822 4.797124 4.417741 2.287779 2.297056 0.000000 1.479487 5.960438 4.887184 4.973860 2.699659 3.652858 7.188719 6.660970 6.166976 5.199751 4.720366 4.076375 2.432674 0.000000 6.813107 2.188649 5.909360 3.753583 6.003267 4.516879 1.094372 2.292462 6.116340 7.163580 3.385116 5.119651 5.659779 8.087871 0.000000 6.057726 2.204367 5.038155 3.069451 5.146099 3.918269 1.096548 2.274025 5.547406 6.455438 2.841448 4.291043 4.895523 7.233033 1.851489 0.000000 4.939670 2.202313 6.108814 3.955876 5.127257 2.997481 2.275656 1.096263 6.995754 7.470250 2.832651 4.922219 4.237670 6.332509 3.194237 2.575015 0.000000 5.820222 2.186790 6.864326 4.522685 5.987817 3.729076 2.291938 1.094314 7.481603 8.109591 3.378258 5.670892 5.089997 7.277064 2.629328 3.192405 1.850804 0.000000 6.869651 5.893637 2.187533 3.741074 4.524095 6.006092 6.135458 7.173105 1.094318 2.291032 5.115676 3.380380 5.666596 7.044147 6.409606 5.748539 7.488671 8.038396 0.000000 6.132070 4.972300 2.203334 3.016375 3.943813 5.138086 5.506142 6.399480 1.096426 2.273976 4.254028 2.831049 4.912807 6.468279 5.687975 5.455241 6.891416 7.104594 1.851545 0.000000 5.080385 6.065876 2.205970 3.924711 3.051810 5.141364 6.983744 7.442344 2.272060 1.096551 4.903472 2.839702 4.281112 4.851157 7.453432 6.924756 7.679106 8.174660 3.190008 2.570498 0.000000 5.925111 6.859558 2.189701 4.519876 3.751315 6.006748 7.515851 8.135049 2.292194 1.094361 5.677146 3.386297 5.113624 5.556896 8.048800 7.184773 8.232566 9.016488 2.628585 3.192769 1.851534 0.000000 2.134529 6.206380 4.563179 4.966444 2.651510 3.992800 7.290612 6.901216 5.926556 4.904843 4.903723 3.947597 2.727955 1.102737 8.235090 7.167898 6.491653 7.641871 6.687890 6.405203 4.754259 5.085816 0.000000 2.133559 6.201209 4.676692 5.017507 2.692482 4.020699 7.493108 7.086350 5.792867 4.711921 4.935215 4.010693 2.754303 1.102945 8.301933 7.595942 6.912162 7.668962 6.736027 6.027067 4.172682 5.100764 1.795422 0.000000 2.046349 6.695816 5.984763 5.956877 3.770843 4.346905 7.940065 7.243052 7.264014 6.274882 5.548778 5.141250 3.296468 1.099497 8.856885 8.026841 6.837388 7.772223 8.143150 7.542929 5.882055 6.594129 1.818771 1.817011 0.000000 0.7984468 0.5637075 0.3382303 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5227 LenP2D= 17628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.66D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -659.211926567653 -659.290503141158 -0.078576573505 -659.417260521458 -0.126757380300 -659.416721934949 0.000538586509 -659.425096741401 -0.008374806453 -659.427133097001 -0.002036355600 -659.427227989781 -0.000094892780 -659.427231253476 -0.000003263694 -659.427233800409 -0.000002546933 -659.427233719914 0.000000080495 -659.427234003850 -0.000000283936 -659.427234058317 -0.000000054467 -659.427234062812 -0.000000004495 -659.427234063008 -0.000000000196 -659.427234063018 -0.000000000010 -659.427234063022 -0.000000000003 -659.427234063 16 6.576684582310e+02 -3.319358607606e+03 1.111572418971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.28542468e-01 -1.18071879e+00 -2.73745410e-02 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.027971094 0.023967799 0.000861988 0.031548837 0.033423874 0.007658798 0.046212691 0.003191522 -0.007507211 -0.003093146 -0.005751676 -0.000061130 0.004437052 -0.014464850 0.000329984 0.000840497 0.016964996 -0.000212273 -0.008069902 -0.006914813 0.015332425 -0.006481294 -0.000212769 -0.018261464 -0.010458989 -0.001969351 -0.015129709 -0.004560515 -0.005093284 0.018060997 -0.028119957 0.024574565 -0.000171954 -0.005567593 -0.038396557 0.000064666 0.027439056 0.011247242 0.000044656 0.028004091 -0.014390077 -0.000605552 -0.005980860 0.004498419 0.007379856 -0.003924883 -0.011444907 0.002414284 -0.004273207 -0.010695501 -0.005856037 -0.006079013 0.005464006 -0.007592624 -0.000284731 -0.007600510 -0.007422956 -0.011196816 0.004175794 -0.002388224 -0.010899162 0.003498431 0.005659690 0.000270425 -0.008240384 0.007582607 -0.001110217 -0.007145970 -0.001853281 -0.001052802 -0.007191819 0.001430717 0.000371534 0.008505819 0.000241745 0.046212691 0.013558800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.472797508076 -659.472823511066 -0.000026002991 -659.472822722550 0.000000788516 -659.472823811554 -0.000001089004 -659.472823818281 -0.000000006727 -659.472823829120 -0.000000010838 -659.472823829840 -0.000000000720 -659.472823829856 -0.000000000017 -659.472823829855 0.000000000001 -659.472823830 9 6.566494373533e+02 -3.277049495634e+03 1.091526086271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 V V V V -18.798988 -14.032528 -14.029203 -13.998540 -13.995832 -13.994097 -10.020737 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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 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85931 0.95418 0.87702 0.96169 1.18302 1.28008 0.13127 0.37236 0.46281 1.15938 0.83079 0.84554 0.74369 0.94940 0.96321 1.12012 0.03265 0.08431 0.34157 1.15939 0.83078 0.84581 0.74578 0.98137 0.92919 1.12018 0.14439 -0.02414 0.34151 1.15970 0.83036 0.88377 0.73004 1.08276 0.94138 0.92248 0.22261 -0.02340 0.31257 1.15967 0.83040 0.88005 0.72688 1.05292 0.97140 0.93327 0.18389 0.03443 0.33746 1.15971 0.83034 0.88615 0.72797 0.89774 1.12517 0.92247 -0.11357 0.28974 0.30827 1.17432 0.81433 0.75318 0.60536 0.84733 0.88593 0.90227 0.11633 0.12462 0.17813 1.17432 0.81433 0.75353 0.60469 0.88895 0.84021 0.90673 0.14871 0.08330 0.18189 1.17432 0.81433 0.75330 0.60571 0.86305 0.86854 0.90457 0.07883 0.15682 0.18121 1.17432 0.81433 0.75303 0.60482 0.87280 0.86104 0.90176 0.08890 0.15238 0.17708 1.17441 0.81430 0.78409 0.29032 0.87410 0.87797 0.78772 0.07541 0.15249 0.21737 1.17441 0.81430 0.78552 0.28100 0.88375 0.86993 0.78760 0.20513 -0.00231 0.21221 1.17440 0.81426 0.78913 0.23913 0.84077 0.88275 0.79354 -0.00384 0.21574 0.19240 1.17437 0.81430 0.75299 0.66988 0.75312 0.89580 0.97827 0.11336 0.14792 0.20436 0.51416 0.24358 0.51108 0.24269 0.51061 0.23892 0.51393 0.24284 0.51407 0.24275 0.51071 0.23961 0.51122 0.24422 0.51404 0.24329 0.51003 0.25046 0.51081 0.25463 0.51354 0.25511 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N N C C C C C C C C H H H H H H H H H H H -0.214122 -0.070665 -0.074242 -0.062259 -0.110369 -0.033988 -0.401796 -0.396659 -0.400694 -0.400456 -0.048193 -0.011556 0.061702 -0.504385 0.242260 0.246226 0.250475 0.243225 0.243179 0.249679 0.244554 0.242677 0.239505 0.234558 0.231344 0.00000 -2.49361132e-01 -9.40479000e-01 -1.43620935e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6338 -2.3905 -0.0365 2.4733 -67.1316 -73.7967 -80.3655 -7.2592 2.9737 -6.5549 6.6330 -0.0321 -6.6010 -7.2592 2.9737 -6.5549 55.6292 -15.4314 0.8212 -13.5533 24.1042 -4.9578 13.8413 8.4930 3.8253 3.3896 -1679.2017 -1859.3188 -167.4524 152.6878 -57.8556 115.9402 123.1638 -55.2479 122.0672 -626.6338 -356.7631 -379.5534 39.7858 -18.4790 59.0096 0 -659.4728238 7.107E-9 8.055E-5 4.9314935,-0.0238434,-4.9076501,-5.3970041,2.2108851,-4.8734051 C01 [X(C8H11N5O1)] -0.2493611 -0.940479 -0.0143621 @ 0.000059930 -0.000030456 0.000086946 -0.000125761 0.000150104 -0.000037904 0.000098125 -0.000193918 -0.000105145 -0.000063360 -0.000066557 -0.000072083 0.000044967 0.000109403 0.000089870 0.000047265 -0.000026644 0.000038249 0.000023300 -0.000007568 -0.000087861 0.000099979 -0.000158838 0.000045942 0.000016737 -0.000002522 0.000066489 -0.000078481 0.000222544 0.000003666 0.000080218 0.000033542 0.000224396 -0.000055582 0.000010870 0.000084883 -0.000019360 -0.000023435 -0.000355421 -0.000020567 0.000085955 0.000039218 0.000001827 0.000000808 -0.000030097 -0.000051690 0.000029336 0.000062766 -0.000024213 -0.000017466 0.000026842 0.000000141 -0.000042404 -0.000013197 -0.000002481 0.000011437 0.000029757 0.000000648 -0.000048919 -0.000059379 -0.000021826 -0.000006457 -0.000032820 -0.000046932 0.000024338 -0.000001206 0.000006886 -0.000007217 0.000001701 0.000025750 -0.000022589 -0.000014143 0.000004483 -0.000023348 0.000008531 182.11849999999993 AuxInfo=1/0/N:14,7,8,9,10,11,12,13,4,6,5,2,3,1/E:(2,3,4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.2,10.2,11.2/rA:25ONNN2N2N2CCCCC3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s2s7;s3;s3s9;s2s4s6;s3s4s5;s1s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000161096 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11849999999993 0 1 AuxInfo=1/0/N:14,7,8,9,10,11,12,13,4,6,5,2,3,1/E:(2,3,4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.2,10.2,11.2/rA:25ONNN2N2N2CCCCC3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s2s7;s3;s3s9;s2s4s6;s3s4s5;s1s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16095.inp" -scrdir="/scratch/" chk=000161096-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161096 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000078 0.013025 0.005061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.140794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.4011823845 162 380 162 51 51 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:14,7,8,9,10,11,12,13,4,6,5,2,3,1/E:(2,3,4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.2,10.2,11.2/rA:25ONNN2N2N2CCCCC3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s2s7;s3;s3s9;s2s4s6;s3s4s5;s1s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.649484 0.000000 4.706358 4.704133 0.000000 4.102744 2.352777 2.352842 0.000000 2.356059 4.115138 2.355788 2.440701 0.000000 2.301074 2.351316 4.126420 2.447883 2.437647 0.000000 5.909271 1.475228 5.332783 3.104931 5.198677 3.635123 0.000000 5.249785 1.474022 5.966346 3.657414 5.188308 3.066488 1.542824 0.000000 5.980001 5.301174 1.474623 3.078307 3.652290 5.200394 5.785258 6.660635 0.000000 5.354620 5.944096 1.476062 3.640216 3.096376 5.201051 6.672861 7.280564 1.542241 0.000000 3.529135 1.383713 3.572700 1.375405 2.734714 1.373466 2.572060 2.566977 4.411821 4.798043 0.000000 3.570284 3.566058 1.385295 1.367539 1.377910 2.744262 4.426178 4.804408 2.566790 2.571344 2.302995 0.000000 1.376092 3.552507 3.561225 2.727219 1.363146 1.361396 4.783422 4.391823 4.797123 4.417741 2.287779 2.297055 0.000000 1.479487 5.960438 4.887183 4.973860 2.699659 3.652858 7.188719 6.660970 6.166976 5.199751 4.720367 4.076375 2.432674 0.000000 6.813106 2.188649 5.909360 3.753583 6.003266 4.516878 1.094372 2.292461 6.116339 7.163580 3.385115 5.119651 5.659779 8.087870 0.000000 6.057725 2.204366 5.038155 3.069451 5.146098 3.918268 1.096547 2.274024 5.547406 6.455438 2.841448 4.291043 4.895523 7.233033 1.851488 0.000000 4.939670 2.202314 6.108814 3.955876 5.127257 2.997481 2.275655 1.096263 6.995755 7.470250 2.832651 4.922219 4.237670 6.332509 3.194237 2.575015 0.000000 5.820222 2.186790 6.864326 4.522684 5.987817 3.729076 2.291937 1.094314 7.481603 8.109591 3.378257 5.670892 5.089997 7.277064 2.629328 3.192404 1.850803 0.000000 6.869651 5.893636 2.187533 3.741074 4.524095 6.006091 6.135458 7.173104 1.094317 2.291032 5.115675 3.380380 5.666595 7.044147 6.409606 5.748539 7.488670 8.038395 0.000000 6.132070 4.972299 2.203335 3.016375 3.943812 5.138086 5.506142 6.399479 1.096426 2.273976 4.254028 2.831049 4.912807 6.468280 5.687975 5.455241 6.891416 7.104594 1.851544 0.000000 5.080385 6.065876 2.205971 3.924711 3.051810 5.141365 6.983744 7.442344 2.272060 1.096551 4.903473 2.839703 4.281112 4.851158 7.453432 6.924757 7.679106 8.174660 3.190008 2.570498 0.000000 5.925110 6.859557 2.189701 4.519876 3.751315 6.006748 7.515850 8.135048 2.292194 1.094361 5.677146 3.386296 5.113624 5.556895 8.048799 7.184772 8.232565 9.016487 2.628585 3.192769 1.851533 0.000000 2.134529 6.206380 4.563179 4.966443 2.651511 3.992799 7.290612 6.901216 5.926556 4.904843 4.903724 3.947597 2.727955 1.102736 8.235089 7.167898 6.491653 7.641870 6.687890 6.405203 4.754259 5.085816 0.000000 2.133559 6.201209 4.676691 5.017507 2.692483 4.020699 7.493108 7.086350 5.792867 4.711921 4.935215 4.010693 2.754303 1.102945 8.301933 7.595941 6.912163 7.668962 6.736027 6.027067 4.172682 5.100763 1.795421 0.000000 2.046348 6.695816 5.984762 5.956876 3.770844 4.346905 7.940064 7.243052 7.264014 6.274882 5.548778 5.141250 3.296467 1.099497 8.856884 8.026840 6.837388 7.772222 8.143150 7.542929 5.882055 6.594129 1.818771 1.817011 0.000000 C8H11N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:14,7,8,9,10,11,12,13,4,6,5,2,3,1/E:(2,3,4,5)(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.2,10.2,11.2/rA:25ONNN2N2N2CCCCC3C3C3CHHHHHHHHHHH/rB:;;;;;s2;s2s7;s3;s3s9;s2s4s6;s3s4s5;s1s5s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7984468 0.5637076 0.3382304 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= 5671 NPrTT= 29247 LenC2= 5227 LenP2D= 17628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.66D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -659.276437018819 -659.348157902545 -0.071720883726 -659.461772527755 -0.113614625211 -659.460592405777 0.001180121978 -659.471340620297 -0.010748214519 -659.472770920398 -0.001430300101 -659.472817442612 -0.000046522214 -659.472825405699 -0.000007963087 -659.472820270127 0.000005135572 -659.472820133376 0.000000136751 -659.472820504776 -0.000000371400 -659.472820541134 -0.000000036358 -659.472820552438 -0.000000011304 -659.472820552922 -0.000000000484 -659.472820552959 -0.000000000038 -659.472820552973 -0.000000000014 -659.472820553 16 6.566494613762e+02 -3.277049660746e+03 1.091526196433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 3.19D+02 8.85D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 1.24D+02 2.13D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 5.74D-01 9.05D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 2.84D-04 2.47D-03. 52 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 3.02D-08 1.64D-05. 9 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 2.88D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 5.46D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.709 -1.110 151.415 -5.568 -2.309 71.268 301.522 -0.353 277.308 -24.354 -9.724 119.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019S Tue Sep 5 13:28:05 2017 -18.79898 -14.03252 -14.02921 -13.99853 -13.99584 -13.99409 -10.02073 -10.00891 -10.00645 -9.95027 -9.94907 -9.94655 -9.94519 -9.94302 -0.99387 -0.94683 -0.92397 -0.89526 -0.82225 -0.81444 -0.69512 -0.67813 -0.65004 -0.58093 -0.57672 -0.55308 -0.54007 -0.50730 -0.49967 -0.46861 -0.45743 -0.45500 -0.44830 -0.42069 -0.38415 -0.38050 -0.35149 -0.34754 -0.33803 -0.32814 -0.32055 -0.31997 -0.31660 -0.31175 -0.30451 -0.29194 -0.23194 -0.21618 -0.21210 -0.20536 -0.20465 -0.05376 -0.04868 0.04155 0.04995 0.05458 0.05956 0.07203 0.08443 0.08832 0.09628 0.10021 0.10391 0.10886 0.14625 0.15467 0.16840 0.17991 0.18179 0.19546 0.20243 0.20699 0.21053 0.21219 0.21803 0.22771 0.23056 0.24571 0.25016 0.25331 0.26199 0.27393 0.27576 0.27806 0.27920 0.28363 0.29891 0.30922 0.32349 0.33751 0.34339 0.34684 0.37501 0.37611 0.38101 0.38592 0.39339 0.39908 0.40125 0.42814 0.43984 0.44807 0.45515 0.47887 0.50507 0.55433 0.57766 0.58507 0.61554 0.64653 0.66090 0.66749 0.68655 0.70823 0.71724 0.73905 0.74826 0.78147 0.80436 0.82607 0.83329 0.83931 0.84605 0.86517 0.87119 0.89578 0.90602 0.92023 0.97132 1.02467 1.03271 1.04944 1.06052 1.08636 1.09031 1.09561 1.11708 1.16471 1.19583 1.20154 1.22380 1.25606 1.33207 1.36461 1.41580 1.46444 1.49094 1.72871 22.38420 22.44259 22.44552 22.46482 22.46793 22.52184 22.56335 22.56775 31.46393 31.49174 31.51900 31.55103 31.56035 41.52651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N N C C C C C C C C H H H H H H H H H H H -0.214127 -0.070716 -0.074244 -0.062323 -0.110326 -0.033982 -0.401762 -0.396708 -0.400638 -0.400572 -0.048175 -0.011356 0.061619 -0.504419 0.242252 0.246232 0.250470 0.243261 0.243167 0.249671 0.244530 0.242735 0.239516 0.234554 0.231341 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 N N N N N C C C C C C C C -0.214127 -0.070716 -0.074244 -0.062323 -0.110326 -0.033982 0.086722 0.097023 0.092200 0.086693 -0.048175 -0.011356 0.061619 0.200993 0.00000 -5.26336117e-01 -8.08952300e-01 1.25414160e-01 1.77708696e+02 -1.10971227e+00 1.51414844e+02 -5.56798553e+00 -2.30894923e+00 7.12681120e+01 -9.7570 -0.0008 -0.0007 0.0002 2.6193 7.4832 68.2680 75.0812 80.8746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.2552 75.0661 80.8560 103.0401 129.4729 136.4342 156.4633 162.9485 212.6760 225.8067 242.0079 264.5689 390.4070 412.2280 456.5797 490.0613 551.0825 660.7230 694.7443 699.3070 758.5316 787.7794 791.0478 792.8041 828.3593 886.7546 915.7345 936.1425 941.2465 989.5981 996.6277 1009.2317 1047.6155 1097.1810 1099.4069 1104.8649 1105.8641 1112.3032 1119.1124 1122.3019 1135.0911 1136.4867 1150.1187 1219.6283 1225.6748 1251.3580 1316.3363 1413.8886 1443.9419 1449.2398 1455.8234 1464.0765 1464.1166 1466.0271 1481.2406 1485.6568 1490.7599 1554.8704 3002.5791 3077.6415 3078.3572 3085.2236 3086.3113 3105.1161 3142.3536 3180.9387 3181.4801 3196.7056 3197.2657 3.2526 2.9311 3.7121 3.2944 3.6827 1.2446 2.7421 2.6753 5.5802 5.6254 3.4771 5.2251 4.6550 4.8191 6.1130 6.8273 7.4818 6.4405 10.3620 11.3280 6.1343 1.4758 1.3670 1.6623 5.4370 11.9089 5.7685 5.7375 5.1747 1.7527 1.1781 1.5302 3.7284 1.3202 1.3244 1.3306 1.3324 1.2540 1.5044 1.5170 1.4625 1.4761 1.5376 5.4626 5.4089 7.6043 4.9792 2.6618 2.7240 1.0668 1.5940 1.0753 1.0760 1.3033 1.2323 1.9695 3.6462 10.5206 1.0291 1.0483 1.0484 1.0604 1.0603 1.1043 1.1049 1.1189 1.1190 1.1176 1.1176 0.0089 0.0097 0.0143 0.0206 0.0364 0.0136 0.0396 0.0419 0.1487 0.1690 0.1200 0.2155 0.4180 0.4825 0.7508 0.9661 1.3387 1.6566 2.9468 3.2639 2.0795 0.5396 0.5040 0.6156 2.1981 5.5173 2.8500 2.9625 2.7011 1.0113 0.6894 0.9183 2.4109 0.9364 0.9432 0.9570 0.9600 0.9141 1.1101 1.1258 1.1102 1.1233 1.1983 4.7874 4.7875 7.0157 5.0833 3.1351 3.3463 1.3202 1.9905 1.3581 1.3589 1.6504 1.5930 2.5612 4.7743 14.9858 5.4665 5.8500 5.8537 5.9467 5.9507 6.2734 6.4282 6.6703 6.6730 6.7290 6.7313 5.5380 1.9734 16.0425 2.1474 4.1288 0.1464 0.9909 2.6527 6.6937 4.3278 6.9467 37.1919 11.0590 4.4055 3.8577 8.5946 1.3254 2.8587 3.8816 3.7086 31.7539 54.8969 12.6497 8.1051 1.5090 0.6421 1.6857 1.0655 2.3675 30.4756 15.6798 12.5344 87.3203 2.0433 3.8165 3.9544 5.9797 0.2436 47.4184 49.5585 0.9567 0.4272 26.7552 6.7659 21.5817 16.9993 350.3230 213.8683 28.0883 30.0642 478.5275 3.4597 4.2843 76.9876 51.7129 437.3901 1329.8171 151.1924 45.6596 15.3104 18.7582 62.2725 32.1387 28.7130 25.4812 1.2429 1.3305 28.5358 28.8234 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.05 -0.01 0.02 -0.05 0.01 -0.01 -0.03 -0.01 0.01 -0.06 0.01 0.02 -0.04 0.01 0.01 -0.06 -0.05 0.10 0.16 0.18 -0.02 0.15 -0.11 -0.15 0.04 -0.12 -0.07 0.12 0.05 0.01 -0.06 -0.01 0.01 -0.05 0.00 0.02 -0.05 -0.02 0.04 -0.04 0.06 0.16 0.09 0.32 0.14 0.32 0.24 -0.07 0.31 -0.24 -0.05 0.07 -0.18 -0.17 -0.01 -0.20 -0.23 0.09 -0.17 -0.09 0.22 0.12 -0.03 0.12 0.10 0.09 -0.03 0.08 -0.01 -0.03 0.09 0.05 -0.04 0.06 0.04 0.02 0.00 -0.04 -0.07 -0.01 -0.07 0.04 0.00 -0.05 0.00 0.04 -0.02 0.03 -0.01 -0.01 -0.02 -0.06 -0.01 0.05 0.10 -0.03 0.02 -0.12 0.12 -0.05 0.11 0.05 -0.11 -0.19 -0.03 -0.03 -0.01 -0.05 0.03 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