Gaussian 09 GINC-KIMIK2121 CBGUSER 000144077 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3/rA:25OCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3210.inp" -scrdir="/scratch/" chk=000144077.chk nprocshared=8 mem=21GB #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 000144077 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 4 11 4 5 7 12 4 6 8 13 14 6 15 16 17 18 9 19 10 20 10 21 22 23 24 25 1.4262 1.4194 1.5291 1.5375 1.5065 1.0926 1.5296 1.5369 1.5068 1.0968 1.0975 1.5356 1.0957 1.097 1.097 1.0957 1.3416 1.0892 1.3416 1.089 1.445 1.0887 1.0887 1.0951 1.0945 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 4 4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 15 3 3 3 5 5 17 2 2 9 3 3 10 7 7 10 8 8 9 1 1 1 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 5 7 12 7 12 12 6 8 13 8 13 13 2 3 14 3 14 14 6 15 16 15 16 16 5 17 18 17 18 18 9 19 19 10 20 20 10 21 21 9 22 22 23 24 25 24 25 25 111.3539 103.8325 113.3708 114.3215 111.5253 108.5847 105.2655 103.6817 113.4832 110.3327 111.506 109.6304 108.1448 109.0514 110.0371 108.3756 103.4451 113.7001 112.1297 106.372 113.0077 110.0147 111.3171 109.0645 107.0397 106.3268 109.9212 113.0596 109.0953 111.4401 106.9722 127.8722 115.2153 116.9121 127.9886 115.0154 116.9957 128.3562 117.4346 114.161 128.415 117.4081 114.1304 112.7439 107.4628 110.7613 107.6809 111.2682 106.6078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 11 4 4 4 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 5 5 12 12 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 6 6 13 13 2 2 2 15 15 15 16 16 16 2 2 19 19 3 3 20 20 7 7 21 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 2 3 14 23 24 25 1 3 14 1 3 14 1 3 14 6 15 16 6 15 16 6 15 16 9 19 9 19 9 19 1 2 14 1 2 14 1 2 14 5 17 18 5 17 18 5 17 18 10 20 10 20 10 20 3 17 18 3 17 18 3 17 18 10 21 10 21 9 22 9 22 8 22 8 22 -60.0023 -172.8187 64.2476 -34.9819 -153.4788 90.437 -78.4049 38.6764 160.5426 160.3939 -82.5248 39.3414 39.7254 156.8067 -81.327 -23.3129 -145.751 94.6782 99.1174 -23.3207 -142.8916 -145.3375 92.2244 -27.3464 36.9816 -142.7902 -79.7892 100.4391 162.6444 -17.1273 77.2497 -39.1369 -162.0497 -161.6097 82.0037 -40.909 -40.0694 -156.456 80.6312 24.5267 -93.4261 147.1195 -97.9345 144.1127 24.6583 142.335 24.3822 -95.0722 -36.2406 143.5772 80.3991 -99.7832 -158.996 20.8218 -0.7619 117.736 -124.3711 122.7378 -118.7642 -0.8713 -119.3792 -0.8812 117.0117 3.2009 -179.4875 -177.0307 0.2809 -3.1431 179.5012 177.0423 -0.3134 -0.3445 177.0833 -177.7294 -0.3016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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= 4465 NPrTT= 22428 LenC2= 4361 LenP2D= 15820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.19D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00460 0.01061 0.01164 0.01349 0.01490 0.01682 0.01735 0.02022 0.02100 0.02417 0.02659 0.03675 0.04068 0.04556 0.04634 0.04983 0.04997 0.05155 0.05564 0.05976 0.06361 0.06981 0.07242 0.07480 0.07788 0.08234 0.08921 0.10151 0.10612 0.12194 0.13288 0.14935 0.15827 0.15880 0.15978 0.16091 0.16198 0.16243 0.18638 0.20009 0.21717 0.22843 0.25018 0.26918 0.27037 0.28995 0.29314 0.30523 0.30564 0.33124 0.33740 0.34009 0.34046 0.34093 0.34146 0.34213 0.34344 0.34358 0.34671 0.34909 0.34924 0.34964 0.35135 0.37375 0.41518 0.43831 0.54856 0.56032 RFO step: Lambda=-6.06352890D-07. 1 2 3 0.00140267 0.00000173 0.00000000 0.00000824 0.00000808 0.00000808 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 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 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.78930 2.75761 2.95495 2.98169 2.87417 2.08843 2.90866 2.94832 2.87391 2.08881 2.09745 2.95763 2.08559 2.08670 2.08691 2.08815 2.58872 2.07578 2.59168 2.07832 2.78953 2.07721 2.07835 2.09978 2.08244 2.09880 1.97666 1.81973 1.93364 1.91697 1.96954 1.92560 1.89742 1.77799 1.98832 1.90845 1.94096 1.94151 1.90436 1.95441 1.84537 1.90914 1.81831 1.95622 1.97682 1.85548 1.91451 1.94638 1.92971 1.94043 1.87793 1.81287 1.90118 1.96684 1.93302 1.95428 1.89465 2.17540 2.04738 2.06040 2.24793 1.99550 2.03932 2.22904 2.04812 2.00509 2.25925 2.02913 1.99457 1.94344 1.85187 1.96325 1.90835 1.89445 1.90137 -1.37138 2.94237 0.80812 -0.99444 -3.06927 1.13658 -1.45610 0.53011 2.67390 2.70355 -1.59342 0.55036 0.60711 2.59332 -1.54608 -0.08976 -2.17662 2.02791 2.00984 -0.07703 -2.15568 -2.14705 2.04927 -0.02938 0.83440 -2.30520 -1.19859 1.94499 2.94248 -0.19713 1.29631 -0.76632 -2.89656 -2.89517 1.32539 -0.80486 -0.75943 -2.82206 1.33088 0.70079 -1.35991 2.81957 -1.42393 2.79855 0.69484 2.73264 0.67194 -1.43176 -0.46896 2.70566 1.52817 -1.58038 -2.60694 0.56768 -0.37477 1.66379 -2.50192 1.70217 -2.54245 -0.42499 -2.49625 -0.45768 1.65978 0.03372 3.12625 -3.10987 -0.01735 -0.02944 3.13710 3.07842 -0.03822 -0.15978 2.95726 3.02985 -0.13629 0.00005 0.00016 -0.00007 0.00003 0.00000 0.00002 0.00005 -0.00011 0.00013 -0.00005 0.00001 0.00006 0.00002 -0.00005 -0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00002 0.00002 0.00000 0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00004 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00010 0.00005 -0.00004 0.00006 -0.00001 0.00005 0.00002 0.00001 -0.00004 0.00005 0.00000 -0.00007 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00002 0.00003 0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00017 0.00033 0.00008 -0.00008 -0.00013 -0.00008 -0.00026 -0.00001 -0.00005 -0.00001 0.00003 -0.00027 0.00000 0.00000 0.00005 -0.00006 -0.00007 -0.00002 0.00003 -0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00006 0.00006 0.00026 -0.00030 -0.00036 0.00005 -0.00002 0.00033 -0.00019 0.00004 -0.00027 -0.00011 0.00031 0.00022 0.00006 0.00018 0.00032 -0.00023 -0.00029 -0.00004 -0.00023 -0.00035 0.00022 -0.00029 0.00044 0.00020 -0.00044 0.00018 0.00013 0.00023 -0.00021 0.00012 -0.00050 0.00038 0.00013 0.00008 -0.00003 -0.00006 -0.00013 0.00002 0.00010 0.00008 -0.00004 -0.00003 0.00008 0.00009 0.00008 -0.00001 -0.00023 0.00000 -0.00111 -0.00097 -0.00121 -0.00022 -0.00031 -0.00040 -0.00132 -0.00120 -0.00156 -0.00137 -0.00126 -0.00162 -0.00137 -0.00125 -0.00162 0.00243 0.00310 0.00294 0.00226 0.00294 0.00278 0.00271 0.00339 0.00323 0.00160 0.00150 0.00143 0.00133 0.00119 0.00109 -0.00043 -0.00047 0.00007 -0.00067 -0.00071 -0.00017 -0.00057 -0.00061 -0.00007 0.00210 0.00199 0.00163 0.00223 0.00212 0.00176 0.00181 0.00170 0.00134 0.00081 0.00146 0.00052 0.00116 0.00098 0.00163 -0.00274 -0.00266 -0.00250 -0.00346 -0.00338 -0.00322 -0.00312 -0.00304 -0.00287 -0.00011 -0.00030 -0.00002 -0.00021 0.00058 0.00052 -0.00008 -0.00014 -0.00140 -0.00134 -0.00121 -0.00115 0.00020 0.00016 -0.00052 -0.00002 -0.00007 0.00029 0.00044 -0.00043 0.00064 -0.00018 0.00007 0.00077 0.00007 -0.00027 -0.00023 0.00006 0.00017 0.00000 0.00003 0.00011 0.00007 0.00001 0.00002 0.00038 -0.00003 0.00006 -0.00026 -0.00012 0.00068 -0.00132 -0.00058 0.00053 0.00073 -0.00016 -0.00043 -0.00064 0.00046 0.00014 0.00058 -0.00061 0.00048 -0.00030 0.00057 -0.00073 0.00069 -0.00009 -0.00037 0.00018 -0.00076 0.00060 0.00040 0.00060 0.00036 -0.00105 0.00082 -0.00097 0.00029 0.00019 -0.00017 -0.00001 -0.00025 0.00065 -0.00036 0.00019 0.00017 -0.00033 0.00028 -0.00013 -0.00013 -0.00151 0.00086 -0.00025 0.00104 -0.00086 0.00087 0.00050 -0.00014 -0.00109 0.00043 -0.00051 -0.00198 0.00003 0.00063 0.00143 0.00043 0.00103 0.00183 -0.00005 0.00055 0.00135 -0.00146 -0.00031 -0.00067 -0.00102 0.00013 -0.00024 -0.00010 0.00105 0.00069 -0.00149 -0.00229 -0.00142 -0.00222 -0.00223 -0.00303 0.00027 0.00048 0.00061 0.00050 0.00072 0.00084 0.00047 0.00068 0.00081 -0.00157 -0.00300 -0.00294 -0.00119 -0.00262 -0.00256 -0.00235 -0.00378 -0.00372 -0.00108 -0.00251 -0.00125 -0.00268 -0.00037 -0.00180 0.00167 0.00281 0.00309 0.00076 0.00190 0.00218 0.00115 0.00229 0.00257 -0.00041 0.00029 0.00040 0.00110 -0.00038 -0.00147 0.00110 0.00000 0.00189 0.00296 0.00119 0.00227 0.00037 0.00049 -0.00044 -0.00010 -0.00020 0.00021 0.00019 -0.00045 0.00058 -0.00019 0.00010 0.00051 0.00006 -0.00027 -0.00018 -0.00001 0.00010 -0.00001 0.00007 0.00009 0.00010 -0.00002 0.00000 0.00036 -0.00008 0.00000 -0.00021 0.00012 0.00038 -0.00167 -0.00052 0.00052 0.00106 -0.00037 -0.00040 -0.00092 0.00035 0.00045 0.00079 -0.00054 0.00067 0.00002 0.00032 -0.00102 0.00066 -0.00036 -0.00072 0.00042 -0.00104 0.00106 0.00059 0.00012 0.00055 -0.00091 0.00106 -0.00118 0.00041 -0.00033 0.00021 0.00013 -0.00018 0.00062 -0.00042 0.00006 0.00019 -0.00022 0.00035 -0.00017 -0.00016 -0.00143 0.00095 -0.00017 0.00102 -0.00108 0.00086 -0.00061 -0.00110 -0.00230 0.00021 -0.00082 -0.00238 -0.00128 -0.00057 -0.00014 -0.00094 -0.00023 0.00021 -0.00142 -0.00071 -0.00027 0.00097 0.00280 0.00227 0.00123 0.00306 0.00253 0.00261 0.00444 0.00391 0.00011 -0.00079 0.00003 -0.00087 -0.00104 -0.00194 -0.00016 0.00001 0.00068 -0.00017 0.00000 0.00067 -0.00010 0.00007 0.00074 0.00053 -0.00101 -0.00132 0.00104 -0.00050 -0.00080 -0.00054 -0.00208 -0.00238 -0.00027 -0.00105 -0.00075 -0.00153 0.00060 -0.00018 -0.00106 0.00014 0.00060 -0.00270 -0.00149 -0.00104 -0.00196 -0.00075 -0.00030 -0.00051 -0.00001 0.00040 0.00090 0.00019 -0.00096 0.00100 -0.00014 0.00049 0.00162 -0.00001 0.00111 2.78967 2.75810 2.95451 2.98159 2.87397 2.08864 2.90884 2.94788 2.87449 2.08861 2.09755 2.95814 2.08565 2.08643 2.08674 2.08814 2.58881 2.07577 2.59175 2.07841 2.78963 2.07719 2.07835 2.10013 2.08236 2.09880 1.97645 1.81986 1.93402 1.91530 1.96902 1.92611 1.89848 1.77762 1.98792 1.90753 1.94131 1.94196 1.90516 1.95386 1.84604 1.90916 1.81863 1.95520 1.97748 1.85512 1.91380 1.94680 1.92867 1.94149 1.87852 1.81299 1.90173 1.96593 1.93408 1.95310 1.89506 2.17507 2.04759 2.06053 2.24775 1.99612 2.03890 2.22910 2.04831 2.00487 2.25960 2.02896 1.99441 1.94200 1.85282 1.96308 1.90937 1.89337 1.90224 -1.37200 2.94126 0.80581 -0.99423 -3.07009 1.13420 -1.45738 0.52954 2.67376 2.70261 -1.59365 0.55057 0.60569 2.59261 -1.54635 -0.08879 -2.17382 2.03018 2.01107 -0.07396 -2.15314 -2.14444 2.05372 -0.02546 0.83451 -2.30600 -1.19856 1.94412 2.94143 -0.19907 1.29615 -0.76630 -2.89589 -2.89534 1.32539 -0.80419 -0.75953 -2.82198 1.33162 0.70132 -1.36092 2.81825 -1.42289 2.79805 0.69404 2.73211 0.66986 -1.43415 -0.46923 2.70462 1.52742 -1.58192 -2.60634 0.56751 -0.37583 1.66394 -2.50133 1.69947 -2.54395 -0.42603 -2.49821 -0.45843 1.65949 0.03321 3.12624 -3.10948 -0.01645 -0.02925 3.13615 3.07942 -0.03837 -0.15929 2.95888 3.02984 -0.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000034 0.005363 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558633e-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 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 4 11 4 5 7 12 4 6 8 13 14 6 15 16 17 18 9 19 10 20 10 21 22 23 24 25 1.476 1.4593 1.5637 1.5778 1.5209 1.1051 1.5392 1.5602 1.5208 1.1053 1.1099 1.5651 1.1036 1.1042 1.1043 1.105 1.3699 1.0985 1.3715 1.0998 1.4762 1.0992 1.0998 1.1112 1.102 1.1106 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A44 A45 A46 A47 A48 A49 4 4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 15 3 3 3 5 5 17 2 2 9 3 3 10 7 7 10 8 8 9 1 1 1 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 5 7 12 7 12 12 6 8 13 8 13 13 2 3 14 3 14 14 6 15 16 15 16 16 5 17 18 17 18 18 9 19 19 10 20 20 10 21 21 9 22 22 23 24 25 24 25 25 113.2544 104.2631 110.7892 109.8343 112.8463 110.3286 108.7142 101.8716 113.9221 109.3461 111.2089 111.2404 109.1121 111.9793 105.7319 109.3855 104.1813 112.0832 113.2636 106.3114 109.6936 111.5196 110.5641 111.1784 107.5974 103.8695 108.9293 112.6917 110.7539 111.9718 108.5555 124.6412 117.3065 118.0523 128.7971 114.3338 116.8442 127.7146 117.3486 114.8834 129.4454 116.2607 114.2804 111.3507 106.1043 112.4861 109.3402 108.5441 108.9407 -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 = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 11 4 4 4 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 5 5 12 12 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 6 6 13 13 2 2 2 15 15 15 16 16 16 2 2 19 19 3 3 20 20 7 7 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 4 4 4 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 2 3 14 23 24 25 1 3 14 1 3 14 1 3 14 6 15 16 6 15 16 6 15 16 9 19 9 19 9 19 1 2 14 1 2 14 1 2 14 5 17 18 5 17 18 5 17 18 10 20 10 20 10 20 3 17 18 3 17 18 3 17 18 10 21 10 21 9 22 9 22 8 22 8 -78.5744 168.5852 46.3016 -56.9771 -175.8562 65.1212 -83.4283 30.373 153.203 154.9022 -91.2965 31.5335 34.7848 148.5861 -88.5839 -5.1428 -124.7113 116.1908 115.1552 -4.4133 -123.5112 -123.0166 117.4148 -1.6831 47.8078 -132.0784 -68.6742 111.4396 168.5915 -11.2947 74.2732 -43.9066 -165.9608 -165.881 75.9391 -46.1151 -43.5121 -161.692 76.2538 40.1525 -77.917 161.5495 -81.5855 160.3451 39.8115 156.569 38.4995 -82.0341 -26.8696 155.0231 87.558 -90.5494 -149.3669 32.5258 -21.4728 95.3284 -143.3497 97.5269 -145.6719 -24.35 -143.0244 -26.2232 95.0987 1.932 179.1208 -178.1826 -0.9938 -1.687 179.7428 176.3802 -2.19 -9.1548 169.4386 173.5977 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3/rA:25OCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407443 0.000000 2.422475 2.401131 0.000000 1.426162 1.529108 1.529578 0.000000 2.969359 1.537497 2.459117 2.413761 0.000000 2.968968 2.460287 1.536942 2.411203 1.535615 0.000000 3.736532 1.506516 3.122884 2.536803 2.516587 3.339943 0.000000 3.751923 3.118974 1.506844 2.539105 3.326137 2.516109 3.111104 0.000000 4.449422 2.559508 3.167989 3.056314 3.317668 3.646479 1.341608 2.509335 0.000000 4.455844 3.164309 2.561021 3.057643 3.632207 3.323436 2.508766 1.341551 1.444988 0.000000 1.419372 2.808910 3.697067 2.350048 3.674498 4.139333 4.035251 4.879364 4.981385 5.321342 0.000000 2.592341 1.092640 3.373221 2.215460 2.151410 3.336059 2.080925 4.186005 3.349123 4.164480 2.422468 0.000000 2.549632 3.348073 1.096790 2.169887 3.333345 2.167433 4.179783 2.122000 4.175695 3.378277 3.941643 4.205098 0.000000 2.055537 2.211720 2.192898 1.097478 3.396061 3.387066 2.714144 2.699820 2.998376 2.993802 2.622067 2.749011 2.674381 0.000000 4.044028 2.209396 3.231695 3.336546 1.095724 2.186797 2.593889 3.724551 3.285835 3.754936 4.655759 2.743256 4.175653 4.204091 0.000000 2.993146 2.172989 3.187682 2.951000 1.097012 2.159174 3.377917 4.291228 4.341546 4.699967 3.503186 2.313356 3.853196 3.988381 1.763098 0.000000 2.978053 3.176942 2.171290 2.935960 2.159550 1.096985 4.295399 3.382141 4.709389 4.348488 4.182175 3.851768 2.320500 3.964869 2.896876 2.252860 0.000000 4.045653 3.244940 2.209543 3.340801 2.188339 1.095730 3.759817 2.599197 3.792514 3.307566 5.216966 4.176026 2.778146 4.202342 2.334516 2.887963 1.762313 0.000000 4.461661 2.203193 4.178510 3.433068 3.154671 4.249197 1.089199 4.183499 2.075834 3.447506 4.460952 2.279563 5.227692 3.546507 3.030347 3.831223 5.151195 4.645932 0.000000 4.483880 4.173911 2.200984 3.436595 4.231323 3.146911 4.183332 1.089012 3.448338 2.076545 5.709214 5.237439 2.338475 3.530317 4.604015 5.143891 3.832925 3.019326 5.244063 0.000000 5.480479 3.508300 4.234927 4.101785 4.253975 4.666809 2.081126 3.405780 1.088699 2.135661 5.892595 4.145777 5.218859 3.921511 4.035851 5.256947 5.745694 4.692283 2.336218 4.208763 0.000000 5.490127 4.231293 3.509138 4.104554 4.649245 4.257404 3.405073 2.080810 2.135324 1.088727 6.356475 5.205105 4.183752 3.918308 4.647983 5.732190 5.264376 4.053276 4.207485 2.337057 2.335688 0.000000 2.101382 2.891611 3.982005 2.483020 4.113502 4.654420 3.769737 4.896248 4.651567 5.116952 1.095124 2.474588 4.334412 2.318482 4.992605 4.155386 4.908884 5.673357 4.095468 5.766146 5.447264 6.086741 0.000000 2.035926 3.879156 4.441697 3.236662 4.615821 4.920375 5.117942 5.684449 6.012770 6.245496 1.094525 3.491970 4.450192 3.416083 5.634310 4.319693 4.773570 6.013940 5.542871 6.407348 6.929754 7.256735 1.767872 0.000000 2.076335 2.771332 4.147025 2.870999 3.421580 4.210649 4.047990 5.361022 5.186227 5.712979 1.093644 2.074894 4.535822 3.360386 4.301531 3.007844 4.218142 5.259022 4.292040 6.264869 6.058258 6.782027 1.806718 1.754509 0.000000 1.7762656 0.9854205 0.8970488 -9.89289 -9.89247 -9.89043 -9.89013 -9.88188 -9.87986 -0.95116 -0.77973 -0.71448 -0.70007 -0.65231 -0.61701 -0.60798 -0.55790 -0.50995 -0.48804 -0.46824 -0.44611 -0.44344 -0.41398 -0.40343 -0.39024 -0.38453 -0.37387 -0.33871 -0.32791 -0.31669 -0.30582 -0.29782 -0.29693 -0.28135 -0.26912 -0.26632 -0.25195 -0.19876 -0.18118 -0.05642 0.05709 0.06467 0.08550 0.10077 0.12229 0.12293 0.12766 0.13501 0.13806 0.14219 0.15304 0.16110 0.16681 0.17122 0.17408 0.18883 0.20159 0.20744 0.22094 0.23499 0.24720 0.25326 0.26184 0.27730 0.28698 0.28790 0.29747 0.30170 0.31747 0.32670 0.33655 0.34399 0.34822 0.36807 0.37613 0.38256 0.40637 0.41004 0.41811 0.42950 0.44097 0.45319 0.46565 0.47439 0.48937 0.49250 0.50162 0.50487 0.52785 0.56012 0.57851 0.59939 0.62055 0.62573 0.65977 0.70963 0.75513 0.76039 0.83936 0.88495 0.89599 0.93979 0.94806 0.96397 0.97472 1.00210 1.01373 1.02481 1.06288 1.07798 1.08276 1.11614 1.12017 1.14109 1.16155 1.17823 1.20832 1.23984 1.28302 1.31071 1.32890 1.38376 1.44002 1.54314 1.82017 22.36824 22.53866 22.54562 22.55422 22.62451 22.65616 22.68083 22.70526 22.71562 22.77138 41.58289 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13227 0.85946 0.93670 0.90517 0.97929 1.11505 1.36178 0.16728 0.31329 0.47314 1.17425 0.81399 0.72780 0.58666 0.89820 0.90355 0.86281 0.13878 0.05063 0.02121 1.17426 0.81401 0.72863 0.59188 0.87771 0.90014 0.88016 0.05328 0.12505 0.04122 1.17441 0.81396 0.74540 0.54900 0.73151 0.89729 0.94024 -0.01435 0.10558 0.21826 1.17429 0.81416 0.72852 0.61243 0.93229 0.84441 0.89318 0.24226 0.07896 0.15274 1.17428 0.81418 0.72890 0.61068 0.93595 0.88801 0.84715 0.24983 0.14822 0.07897 1.17442 0.81401 0.75359 0.49585 0.89653 0.91178 0.78771 -0.00225 0.16678 0.22315 1.17442 0.81403 0.75354 0.49679 0.88755 0.93425 0.77405 0.01785 0.12668 0.23355 1.17437 0.81408 0.75296 0.50770 0.92694 0.90332 0.80320 0.07831 0.07111 0.20254 1.17437 0.81407 0.75247 0.51136 0.92714 0.90774 0.79851 0.12903 0.01012 0.22249 1.17428 0.81429 0.74926 0.65702 0.89279 0.81500 0.96151 0.17449 0.12013 0.19411 0.52475 0.24261 0.51800 0.23673 0.52345 0.21921 0.51825 0.24511 0.52057 0.24532 0.51980 0.23630 0.51861 0.25029 0.52295 0.25910 0.52202 0.25735 0.52226 0.27305 0.52209 0.27311 0.51855 0.27140 0.51892 0.24392 0.52121 0.26769 -0.0627 -1.1721 0.2913 1.2093 -63.8469 -63.6494 -67.2052 4.3232 -1.0976 -0.2687 1.0536 1.2511 -2.3047 4.3232 -1.0976 -0.2687 6.9929 3.5758 -1.3607 5.8631 -12.3520 -7.9351 -1.2643 1.8225 -0.8449 -4.1470 -1050.5897 -530.2667 -420.2500 4.0579 -8.4819 -16.8394 -18.2049 7.5769 -0.6647 -273.9859 -255.4235 -160.7354 4.0486 -3.4119 2.5512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3/rA:25OCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520215 0.000000 2.404119 2.448172 0.000000 1.476033 1.563690 1.539195 0.000000 3.163421 1.577843 2.460576 2.480012 0.000000 2.878015 2.515217 1.560184 2.406519 1.565111 0.000000 3.804532 1.520945 3.240096 2.539026 2.581930 3.579406 0.000000 3.783574 3.106960 1.520808 2.565220 3.141080 2.542400 3.190183 0.000000 4.509415 2.560971 3.262702 3.056661 3.267075 3.875302 1.369890 2.575348 0.000000 4.510621 3.138834 2.609107 3.076451 3.438889 3.434520 2.555323 1.371458 1.476156 0.000000 1.459265 3.175826 3.739651 2.451311 4.181958 4.244561 4.268777 4.962659 5.155420 5.455788 0.000000 2.611996 1.105149 3.364276 2.199815 2.218674 3.285297 2.147844 4.185075 3.423967 4.195539 2.809459 0.000000 2.504535 3.409591 1.105349 2.172128 3.420379 2.214840 4.266375 2.153008 4.233927 3.416598 3.851980 4.193067 0.000000 2.120886 2.232047 2.224980 1.109920 3.437957 3.416851 2.634598 2.781573 2.937453 3.035740 2.610241 2.763364 2.667432 0.000000 4.179647 2.209363 3.030834 3.259166 1.103648 2.209316 2.567705 3.198200 2.982568 3.187897 5.174160 2.931109 4.061989 4.055657 0.000000 3.491712 2.233192 3.363455 3.214707 1.104235 2.217578 3.351444 4.215102 4.239277 4.535167 4.346875 2.367041 4.186356 4.221842 1.781645 0.000000 2.641539 3.067268 2.184407 2.774332 2.212263 1.104347 4.376862 3.461937 4.845538 4.457410 3.991880 3.554831 2.417715 3.839976 3.064553 2.401388 0.000000 3.944554 3.420222 2.232789 3.394965 2.228171 1.105000 4.230644 2.695079 4.273080 3.596944 5.337565 4.255615 2.739887 4.311387 2.405704 2.819615 1.793673 0.000000 4.506675 2.247829 4.299221 3.414365 3.325771 4.533679 1.098456 4.275132 2.120971 3.513891 4.680147 2.388792 5.306238 3.407879 3.249168 3.855483 5.252926 5.198099 0.000000 4.546435 4.165411 2.213773 3.505722 3.993700 3.096974 4.266031 1.099798 3.516883 2.110136 5.798111 5.236377 2.405515 3.694477 3.984883 5.020775 3.918747 2.928128 5.341319 0.000000 5.533667 3.530825 4.333607 4.094850 4.245540 4.940000 2.113860 3.480116 1.099212 2.180092 6.049414 4.257331 5.267536 3.825677 3.809564 5.155989 5.929063 5.256086 2.391520 4.287122 0.000000 5.566242 4.212613 3.552074 4.148260 4.411967 4.342821 3.459543 2.103628 2.173431 1.099816 6.507573 5.256586 4.222113 4.009880 3.994396 5.497592 5.386285 4.298195 4.288494 2.355016 2.394801 0.000000 2.131851 3.626096 4.032417 2.714053 4.845629 4.868955 4.404717 5.038250 5.124971 5.423819 1.111153 3.392018 4.078188 2.394355 5.740928 5.185239 4.768484 5.928194 4.786683 5.849475 5.918128 6.401104 0.000000 2.058140 4.121307 4.447722 3.366858 4.907046 4.811496 5.321104 5.789721 6.213228 6.422755 1.101982 3.694241 4.362177 3.609011 5.963367 4.913398 4.319560 5.875090 5.726464 6.530880 7.133144 7.471956 1.805563 0.000000 2.145386 2.940539 4.214948 2.793976 4.036684 4.494628 3.957954 5.349429 5.058338 5.633386 1.110637 2.225536 4.569020 3.006709 4.970917 4.048242 4.322928 5.596400 4.138431 6.295898 5.875761 6.704167 1.803646 1.800670 0.000000 1.6832654 0.9508019 0.8555087 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= 138 138 138 138 138 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 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= 4465 NPrTT= 22428 LenC2= 4359 LenP2D= 15689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.21D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.775179707704 -463.837486030368 -0.062306322664 -463.980402321838 -0.142916291470 -463.981861209854 -0.001458888016 -463.984546800716 -0.002685590862 -463.984707337751 -0.000160537035 -463.984734375779 -0.000027038028 -463.984739960897 -0.000005585118 -463.984817649828 -0.000077688931 -463.984817782291 -0.000000132463 -463.984817913395 -0.000000131103 -463.984818094732 -0.000000181337 -463.984818101266 -0.000000006534 -463.984818102309 -0.000000001043 -463.984818102353 -0.000000000043 -463.984818102360 -0.000000000008 -463.984818102 16 4.623899136503e+02 -2.369453868733e+03 7.984180309464e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46799123e-02 -4.61123522e-01 1.14609344e-01 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010229450 0.029040667 -0.001981846 0.015995440 -0.012962505 0.006923817 -0.000932194 0.007178546 -0.004023706 0.015124252 -0.006494195 0.000002236 -0.004934351 -0.001312222 0.013217285 -0.002341565 0.013536177 0.008898642 -0.015560341 -0.012218746 0.006848446 -0.010758112 0.019063405 -0.006854325 0.016323629 -0.004124898 -0.005352161 0.015587782 -0.006989155 -0.003410370 -0.023803871 -0.002617198 -0.003858475 -0.007739917 -0.002741325 -0.004166240 -0.003665397 0.002454272 -0.004480163 0.004875408 -0.005727026 -0.006336594 0.003633045 -0.004417355 0.002056015 -0.004786186 -0.001388010 0.003666448 -0.003093288 0.004760503 0.000201907 0.005442965 0.002751140 -0.000488998 -0.000249156 -0.006395659 0.002837525 0.002242495 0.006213143 -0.001755672 0.004771190 -0.005724588 0.000399194 0.006627583 0.002288101 -0.002466062 0.004273697 -0.007991330 -0.003616147 -0.005894761 0.003265295 -0.003252152 -0.000908900 -0.009447039 0.006991394 0.029040667 0.008377015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.999561210130 -463.999655583757 -0.000094373627 -463.999654625831 0.000000957927 -463.999656029610 -0.000001403779 -463.999619477244 0.000036552366 -463.999620077771 -0.000000600527 -463.999619820775 0.000000256995 -463.999620159582 -0.000000338807 -463.999620166106 -0.000000006524 -463.999620166623 -0.000000000517 -463.999620166771 -0.000000000148 -463.999620166783 -0.000000000012 -463.999620166777 0.000000000006 -463.999620167 13 4.615434097431e+02 -2.344900788624e+03 7.867332665001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 2818572288 MDV= 2772496189 LenX= 2772496189 LenY= 2772476704 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= 9591 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 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 -18.754900 -9.938859 -9.931744 -9.900728 -9.900483 -9.899380 -9.899307 -9.898783 -9.898513 -9.886176 -9.885186 -0.924314 -0.769134 -0.705405 -0.691963 -0.642855 -0.608989 -0.601497 -0.553747 -0.509897 -0.480439 -0.457111 -0.443049 -0.434271 -0.406165 -0.395346 -0.387755 -0.378598 -0.368071 -0.336418 -0.329029 -0.309174 -0.303570 -0.296450 -0.290689 -0.280543 -0.271640 -0.263006 -0.254060 -0.201810 -0.180241 -0.061719 0.044863 0.058026 0.083685 0.101297 0.110203 0.121344 0.124121 0.129150 0.134993 0.141121 0.151460 0.155194 0.157917 0.164012 0.171964 0.181325 0.193456 0.202730 0.213043 0.225418 0.227356 0.251814 0.254769 0.259658 0.264173 0.278087 0.288782 0.300343 0.309788 0.326900 0.331385 0.344579 0.345672 0.350727 0.362912 0.376328 0.388885 0.391499 0.405165 0.416750 0.434435 0.442045 0.446116 0.459194 0.470444 0.479263 0.498818 0.499261 0.512404 0.549129 0.574843 0.599034 0.620713 0.631686 0.662525 0.689661 0.704388 0.772304 0.833796 0.862048 0.905566 0.927556 0.940074 0.951202 0.977407 0.988725 1.002071 1.026087 1.048535 1.056606 1.073986 1.106108 1.123444 1.127250 1.140708 1.171555 1.202095 1.227013 1.251756 1.310422 1.316081 1.361854 1.448518 1.525586 1.794143 22.367463 22.521888 22.540276 22.549067 22.619817 22.645711 22.670007 22.684642 22.691936 22.742141 41.569866 29.117875 15.959085 15.958669 15.956069 15.957620 15.955841 15.956581 15.956725 15.956945 15.958248 15.957758 2.458367 1.404446 1.526245 1.510500 1.515850 1.516638 1.540865 1.533785 1.364049 1.388889 1.054275 1.306814 1.150993 1.300137 1.003277 1.106603 1.109416 1.330748 1.328180 1.230381 1.265047 1.278153 1.246226 1.376393 1.423684 1.195500 1.263144 1.883145 1.999363 1.469178 1.367878 1.510468 1.764695 1.187028 1.305245 1.138278 1.221100 1.120342 1.170175 1.267635 1.180899 1.484367 1.374990 1.234459 1.209485 1.430866 1.130647 1.419175 1.446981 1.641206 1.228105 1.310962 1.407517 1.391931 1.338343 1.299481 1.299328 1.255005 1.715485 1.468671 1.451319 1.412461 1.595814 1.614096 1.824520 1.538201 1.675658 1.777586 1.908214 1.599520 1.981163 2.216548 1.879409 2.336408 1.927568 2.424424 1.963481 2.065729 2.243159 1.801563 2.249492 2.031947 1.977424 1.905434 1.787167 1.812759 3.124637 1.756330 2.335988 2.437084 2.986616 2.822746 2.917957 3.001939 2.967056 2.994233 2.892467 3.062184 2.923361 2.623068 2.961602 2.987255 2.745429 2.734252 2.770042 2.685540 2.633763 2.754178 2.658653 2.857497 2.971215 2.785383 2.880224 2.958059 2.977155 5.242488 57.412058 57.391036 57.395067 57.412444 57.410772 57.404696 57.398837 57.380587 57.380839 57.389119 105.843647 4.615434097431D+02 PT2271.600S 2017-07-19T05:43:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.243432 -0.177860 -0.186345 -0.161302 -0.473258 -0.476174 -0.221577 -0.212701 -0.234535 -0.247320 -0.552878 0.232641 0.245273 0.257341 0.236641 0.234111 0.243896 0.231102 0.217951 0.220627 0.204691 0.204791 0.210050 0.237168 0.211098 0.00000 -9.89938 -9.89931 -9.89878 -9.89851 -9.88618 -9.88519 -0.92431 -0.76913 -0.70541 -0.69196 -0.64286 -0.60899 -0.60150 -0.55375 -0.50990 -0.48044 -0.45711 -0.44305 -0.43427 -0.40617 -0.39535 -0.38776 -0.37860 -0.36807 -0.33642 -0.32903 -0.30917 -0.30357 -0.29645 -0.29069 -0.28054 -0.27164 -0.26301 -0.25406 -0.20181 -0.18024 -0.06172 0.04486 0.05803 0.08368 0.10130 0.11020 0.12134 0.12412 0.12915 0.13499 0.14112 0.15146 0.15519 0.15792 0.16401 0.17196 0.18132 0.19346 0.20273 0.21304 0.22542 0.22736 0.25181 0.25477 0.25966 0.26417 0.27809 0.28878 0.30034 0.30979 0.32690 0.33138 0.34458 0.34567 0.35073 0.36291 0.37633 0.38889 0.39150 0.40517 0.41675 0.43443 0.44205 0.44612 0.45919 0.47044 0.47926 0.49882 0.49926 0.51240 0.54913 0.57484 0.59903 0.62071 0.63169 0.66253 0.68966 0.70439 0.77230 0.83380 0.86205 0.90557 0.92756 0.94007 0.95120 0.97741 0.98873 1.00207 1.02609 1.04854 1.05661 1.07399 1.10611 1.12344 1.12725 1.14071 1.17155 1.20209 1.22701 1.25176 1.31042 1.31608 1.36185 1.44852 1.52559 1.79414 22.36746 22.52189 22.54028 22.54907 22.61982 22.64571 22.67001 22.68464 22.69194 22.74214 41.56987 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 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0.00790 0.00035 -0.01106 0.03042 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13239 0.85936 0.94279 0.92478 0.95698 1.12500 1.32780 0.19189 0.36382 0.46273 1.17434 0.81405 0.72677 0.60353 0.88892 0.88417 0.85031 0.13678 0.05275 0.04273 1.17432 0.81402 0.72804 0.59988 0.86857 0.88441 0.87946 0.05461 0.12269 0.06256 1.17451 0.81396 0.74410 0.57983 0.70986 0.89426 0.92206 -0.00251 0.07166 0.20153 1.17435 0.81420 0.72677 0.63768 0.93034 0.82461 0.88486 0.23401 0.07474 0.16776 1.17435 0.81418 0.72875 0.63136 0.93444 0.87839 0.82763 0.22853 0.14406 0.08296 1.17447 0.81406 0.75496 0.51195 0.87618 0.91339 0.77966 0.01109 0.15909 0.22323 1.17447 0.81407 0.75320 0.51867 0.88743 0.92540 0.75511 0.01168 0.10488 0.24577 1.17443 0.81413 0.75263 0.52967 0.90958 0.89463 0.79492 0.07843 0.05974 0.21568 1.17443 0.81413 0.75165 0.53696 0.92285 0.89328 0.78254 0.12163 0.00111 0.24674 1.17436 0.81432 0.74797 0.66375 0.86381 0.83808 0.92910 0.15854 0.13854 0.18449 0.51807 0.26716 0.51328 0.24641 0.51635 0.24580 0.51424 0.24590 0.51647 0.26690 0.51377 0.24560 0.51443 0.27277 0.51721 0.26360 0.51680 0.27241 0.51684 0.28255 0.51687 0.28610 0.51239 0.28526 0.51403 0.25172 0.51404 0.28843 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 C C C C C C C C C C H H H H H H H H H H H H H H -0.287541 -0.174348 -0.188558 -0.109260 -0.469316 -0.444650 -0.218076 -0.190676 -0.223852 -0.245330 -0.512977 0.214764 0.240315 0.237852 0.239862 0.216632 0.240630 0.212802 0.219182 0.210787 0.200605 0.197027 0.202348 0.234252 0.197526 0.00000 -3.77675413e-02 -4.20197220e-01 -3.79250132e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0960 -1.0680 -0.0964 1.0767 -63.1709 -63.4415 -67.4496 4.1640 -0.1370 -0.1306 1.5165 1.2458 -2.7623 4.1640 -0.1370 -0.1306 3.4144 5.1403 -8.2169 6.5175 -9.4366 -12.8706 -3.9807 2.8279 -2.6620 -2.6253 -1065.8522 -558.9055 -437.7428 15.9279 -27.9992 -0.2614 -25.3708 -21.5359 -7.3240 -282.9349 -268.3412 -172.0284 2.7823 -14.3352 7.9130 0 -463.9996202 3.88E-9 7.211E-5 1.1274473,0.9262284,-2.0536756,3.0958599,-0.1018722,-0.0970972 C01 [X(C10H14O1)] -0.0377675 -0.4201972 -0.037925 @ 0.000084716 0.000051450 0.000043741 0.000114696 0.000011958 -0.000090771 -0.000072053 0.000191714 0.000177718 0.000023166 0.000015483 0.000008846 -0.000083936 -0.000060264 0.000196190 -0.000123399 -0.000048206 -0.000198364 -0.000055750 -0.000032841 0.000005304 0.000093041 0.000004854 -0.000037293 0.000049150 -0.000006026 0.000009779 -0.000026046 0.000003137 0.000028407 -0.000304277 -0.000079076 0.000002836 -0.000093461 0.000052630 -0.000062073 -0.000020879 -0.000073809 0.000013580 0.000017379 -0.000043584 0.000014309 0.000033512 0.000026907 -0.000025526 0.000045570 -0.000040330 -0.000025929 0.000045320 0.000044345 0.000020795 0.000044372 -0.000056310 0.000010337 0.000003830 0.000009694 0.000005928 0.000051324 0.000000545 -0.000014714 0.000010611 0.000027525 -0.000010777 -0.000003906 0.000004782 -0.000016192 0.000089189 -0.000007592 -0.000018061 0.000011571 -0.000000326 0.000000616 0.000066261 0.000003343 -0.000038685 136.1064 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3/rA:25OCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000144077 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3/rA:25OCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27696.inp" -scrdir="/scratch/" chk=000144077-Freq.chk nprocshared=8 mem=21GB #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 000144077 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000559 0.000123 0.018907 0.005856 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.549106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.6244840591 138 320 138 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 136.1064 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3/rA:25OCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520215 0.000000 2.404119 2.448173 0.000000 1.476033 1.563690 1.539195 0.000000 3.163421 1.577843 2.460576 2.480012 0.000000 2.878014 2.515217 1.560185 2.406519 1.565111 0.000000 3.804532 1.520945 3.240097 2.539027 2.581930 3.579406 0.000000 3.783573 3.106960 1.520807 2.565220 3.141080 2.542400 3.190184 0.000000 4.509415 2.560972 3.262702 3.056661 3.267075 3.875303 1.369890 2.575349 0.000000 4.510621 3.138834 2.609106 3.076451 3.438889 3.434520 2.555323 1.371459 1.476156 0.000000 1.459265 3.175825 3.739651 2.451311 4.181958 4.244561 4.268777 4.962659 5.155420 5.455787 0.000000 2.611996 1.105149 3.364277 2.199815 2.218674 3.285297 2.147844 4.185075 3.423967 4.195540 2.809458 0.000000 2.504535 3.409591 1.105349 2.172128 3.420379 2.214840 4.266376 2.153008 4.233927 3.416598 3.851981 4.193067 0.000000 2.120886 2.232047 2.224980 1.109920 3.437957 3.416850 2.634598 2.781573 2.937454 3.035740 2.610241 2.763364 2.667432 0.000000 4.179648 2.209364 3.030835 3.259167 1.103648 2.209317 2.567705 3.198200 2.982568 3.187897 5.174160 2.931110 4.061990 4.055657 0.000000 3.491713 2.233193 3.363456 3.214707 1.104235 2.217578 3.351444 4.215102 4.239277 4.535167 4.346875 2.367042 4.186357 4.221842 1.781644 0.000000 2.641539 3.067268 2.184407 2.774331 2.212263 1.104346 4.376862 3.461937 4.845538 4.457409 3.991880 3.554831 2.417715 3.839975 3.064553 2.401388 0.000000 3.944555 3.420222 2.232790 3.394965 2.228171 1.105000 4.230644 2.695079 4.273080 3.596944 5.337565 4.255615 2.739887 4.311387 2.405703 2.819615 1.793673 0.000000 4.506675 2.247829 4.299221 3.414365 3.325771 4.533679 1.098456 4.275131 2.120970 3.513891 4.680146 2.388792 5.306238 3.407879 3.249169 3.855483 5.252926 5.198099 0.000000 4.546434 4.165411 2.213772 3.505722 3.993699 3.096974 4.266031 1.099797 3.516883 2.110135 5.798110 5.236377 2.405514 3.694477 3.984883 5.020775 3.918746 2.928128 5.341318 0.000000 5.533667 3.530825 4.333607 4.094850 4.245540 4.940000 2.113860 3.480116 1.099211 2.180092 6.049414 4.257331 5.267536 3.825677 3.809564 5.155989 5.929062 5.256086 2.391519 4.287122 0.000000 5.566242 4.212613 3.552073 4.148260 4.411967 4.342821 3.459543 2.103629 2.173431 1.099816 6.507573 5.256587 4.222113 4.009880 3.994396 5.497592 5.386285 4.298195 4.288494 2.355016 2.394801 0.000000 2.131851 3.626096 4.032418 2.714054 4.845629 4.868955 4.404719 5.038250 5.124972 5.423819 1.111154 3.392018 4.078189 2.394355 5.740929 5.185240 4.768484 5.928195 4.786683 5.849475 5.918128 6.401105 0.000000 2.058139 4.121306 4.447722 3.366857 4.907045 4.811495 5.321104 5.789720 6.213228 6.422754 1.101982 3.694241 4.362177 3.609010 5.963367 4.913398 4.319560 5.875089 5.726463 6.530879 7.133144 7.471955 1.805562 0.000000 2.145386 2.940538 4.214949 2.793976 4.036684 4.494628 3.957954 5.349429 5.058339 5.633386 1.110637 2.225535 4.569021 3.006709 4.970917 4.048242 4.322928 5.596400 4.138431 6.295898 5.875761 6.704167 1.803647 1.800669 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3/rA:25OCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7;s8s9;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6832653 0.9508019 0.8555087 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4359 LenP2D= 15689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.21D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.813017933048 -463.868239225976 -0.055221292928 -463.994338897682 -0.126099671706 -463.995576581093 -0.001237683412 -463.999489466628 -0.003912885535 -463.999761265571 -0.000271798942 -463.999803674333 -0.000042408762 -463.999810339372 -0.000006665040 -463.999663043191 0.000147296182 -463.999663197271 -0.000000154080 -463.999663372673 -0.000000175402 -463.999663637155 -0.000000264482 -463.999663643029 -0.000000005874 -463.999663644458 -0.000000001429 -463.999663644656 -0.000000000197 -463.999663644653 0.000000000003 -463.999663644670 -0.000000000018 -463.999663645 17 4.615431183969e+02 -2.344900447457e+03 7.867331813568e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 2818572288 MDV= 2772495957 LenX= 2772495957 LenY= 2772476472 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= 9591 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348512. 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= 9591 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= 5.10D-15 1.28D-09 XBig12= 2.07D+02 9.48D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 5.60D+01 1.70D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.78D-01 5.03D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 4.85D-05 7.48D-04. 38 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 2.67D-09 3.93D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 1.07D-13 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.762 -2.442 107.721 -8.709 -7.295 87.453 188.267 -6.504 211.404 -25.598 -31.384 150.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT714.900S 2017-07-19T05:45:17.000+02:00 -18.75491 -9.93887 -9.93175 -9.90073 -9.90049 -9.89938 -9.89931 -9.89879 -9.89851 -9.88618 -9.88518 -0.92432 -0.76914 -0.70540 -0.69196 -0.64286 -0.60899 -0.60150 -0.55375 -0.50990 -0.48044 -0.45712 -0.44305 -0.43427 -0.40617 -0.39535 -0.38775 -0.37860 -0.36808 -0.33642 -0.32903 -0.30918 -0.30357 -0.29645 -0.29069 -0.28054 -0.27164 -0.26301 -0.25406 -0.20181 -0.18024 -0.06171 0.04487 0.05800 0.08365 0.10129 0.11018 0.12134 0.12412 0.12915 0.13499 0.14111 0.15146 0.15518 0.15792 0.16401 0.17196 0.18132 0.19345 0.20273 0.21304 0.22542 0.22735 0.25181 0.25474 0.25967 0.26417 0.27809 0.28878 0.30034 0.30975 0.32688 0.33138 0.34458 0.34566 0.35072 0.36290 0.37634 0.38886 0.39150 0.40515 0.41675 0.43442 0.44201 0.44610 0.45918 0.47043 0.47926 0.49880 0.49923 0.51237 0.54913 0.57486 0.59904 0.62069 0.63168 0.66248 0.68966 0.70440 0.77227 0.83376 0.86204 0.90557 0.92757 0.94008 0.95119 0.97740 0.98871 1.00207 1.02607 1.04851 1.05661 1.07397 1.10611 1.12344 1.12723 1.14071 1.17157 1.20210 1.22699 1.25175 1.31043 1.31608 1.36183 1.44851 1.52559 1.79413 22.36746 22.52188 22.54027 22.54907 22.61981 22.64571 22.67000 22.68464 22.69193 22.74214 41.56986 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 C C C C C C C C C C H H H H H H H H H H H H H H -0.287458 -0.174663 -0.188595 -0.109510 -0.469480 -0.444441 -0.217874 -0.190619 -0.223919 -0.245258 -0.513002 0.214839 0.240295 0.238035 0.239926 0.216677 0.240573 0.212778 0.219161 0.210784 0.200594 0.196996 0.202369 0.234242 0.197549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.287458 0.040176 0.051701 0.128525 -0.012877 0.008910 0.001287 0.020166 -0.023326 -0.048262 0.121158 0.00000 -4.10937833e-02 -4.21002268e-01 2.32207496e-02 1.14762454e+02 -2.44154376e+00 1.07720849e+02 -8.70935496e+00 -7.29513142e+00 8.74525788e+01 -18.9410 -7.4318 0.0004 0.0005 0.0005 17.6701 90.1734 100.4938 131.6670 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 90.1617 100.4797 131.6572 183.0695 218.3349 239.6733 271.9169 350.7384 381.2542 425.6169 440.7916 549.2496 600.2714 650.4217 700.6833 766.1425 791.5343 807.2199 828.8750 841.2773 871.6196 894.5381 905.1944 945.7623 967.2285 969.7434 983.3306 1023.5437 1041.0568 1049.1058 1072.3868 1091.9138 1117.4218 1142.0246 1152.4449 1171.7660 1193.2299 1232.5274 1243.9494 1249.2811 1276.0129 1280.0712 1303.8706 1309.0465 1314.9060 1367.6495 1377.8293 1416.4212 1437.5711 1459.3237 1461.0434 1476.1568 1476.9348 1622.6518 1640.6060 2926.6600 2978.0451 2999.4889 3004.4746 3014.1235 3021.9262 3032.2323 3062.6525 3079.4066 3086.6540 3092.6301 3094.8711 3110.4597 3126.3746 2.6202 2.3032 2.1651 1.5441 3.1402 2.2010 2.8336 4.6031 3.6690 4.3019 2.3674 3.1757 4.7032 2.2958 1.5574 1.7131 3.1419 2.3278 2.5087 3.7630 3.0413 2.9975 2.5500 3.0334 1.9927 1.4758 1.3057 2.7414 2.4830 3.7921 1.5906 1.9993 1.2786 1.3628 1.2168 1.6523 1.2790 1.1147 1.1585 1.2034 1.3354 1.3511 1.2999 1.3440 1.4453 1.5906 1.3529 1.6060 1.1337 1.0745 1.0682 1.0654 1.0765 8.7964 5.5432 1.0340 1.0859 1.1019 1.0595 1.0694 1.0798 1.0822 1.1046 1.0824 1.1048 1.0859 1.0972 1.0950 1.0978 0.0125 0.0137 0.0221 0.0305 0.0882 0.0745 0.1234 0.3336 0.3142 0.4591 0.2710 0.5644 0.9985 0.5722 0.4505 0.5925 1.1598 0.8937 1.0155 1.5692 1.3613 1.4132 1.2310 1.5986 1.0984 0.8177 0.7439 1.6921 1.5856 2.4591 1.0777 1.4045 0.9406 1.0472 0.9522 1.3367 1.0730 0.9977 1.0562 1.1065 1.2811 1.3044 1.3021 1.3570 1.4723 1.7529 1.5133 1.8984 1.3804 1.3483 1.3434 1.3678 1.3835 13.6460 8.7906 5.2183 5.6744 5.8409 5.6350 5.7239 5.8099 5.8625 6.1046 6.0475 6.2014 6.1192 6.1918 6.2419 6.3221 1.5049 1.3015 2.6030 0.8022 0.8729 3.7541 3.1251 1.1483 2.2712 0.8991 9.7248 2.3004 3.8985 6.5126 85.1946 0.4281 4.7348 2.5425 9.0811 10.7290 6.8480 3.9783 7.9516 2.8627 2.0945 0.0101 0.1535 18.6136 26.3981 78.9903 0.8321 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