Gaussian 09 GINC-KIMIK2068 CBGUSER 000226901 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:8,11,12,10,9,7,6,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s6;s7s9;s2;s2;s6;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4902.inp" -scrdir="/scratch/" chk=000226901.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000226901 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 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 1 2 2 2 3 3 3 4 4 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 5 5 11 12 4 5 6 7 8 9 13 10 14 15 16 17 10 18 19 20 21 22 23 24 25 1.2372 1.4057 1.4562 1.4613 1.3948 1.4566 1.3948 1.3948 1.4942 1.3949 1.0871 1.3949 1.0868 1.095 1.0956 1.0947 1.3948 1.0861 1.0861 1.0936 1.0929 1.0936 1.0895 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 4 5 3 3 7 1 1 2 3 3 9 4 4 10 4 4 4 15 15 16 6 6 10 7 7 9 2 2 2 20 20 21 2 2 2 23 23 24 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 12 5 6 6 7 8 8 2 3 3 9 13 13 10 14 14 15 16 17 16 17 17 10 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 122.1669 122.1676 115.6655 121.1413 120.0009 118.8577 119.9982 121.1076 118.8941 124.2544 116.8785 118.8631 120.0001 120.6955 119.3044 120.0066 120.9718 119.0217 110.6238 111.7872 110.5539 107.0818 109.3392 107.3253 119.9994 120.0015 119.9991 119.9948 120.0201 119.9851 108.8739 111.0319 108.8909 109.1247 109.7778 109.1284 114.2358 108.3185 108.3275 108.375 108.4114 109.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 3 3 13 13 4 4 14 14 6 6 18 18 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 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 3 1 3 20 21 22 20 21 22 23 24 25 23 24 25 7 8 7 8 1 2 1 2 9 13 9 13 10 14 10 14 15 16 17 15 16 17 10 18 10 18 9 19 9 19 7 19 7 19 0.0083 179.2512 -179.9952 -0.7523 120.1223 -0.0368 -120.2115 -59.8744 179.9665 59.7918 -0.1431 -121.0202 120.787 179.8536 58.9765 -59.2163 179.9386 -0.0671 0.0046 179.9988 -90.6313 90.0702 89.3035 -89.995 -0.0081 -179.9963 -179.9437 0.0682 0.0035 179.9564 -179.9909 -0.038 57.6769 176.914 -63.5887 -122.3288 -3.0917 116.4056 0.0035 -179.9847 179.9919 0.0036 -0.0081 179.9886 -179.9619 0.0348 0.0046 -179.9921 179.9928 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 127 150 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= 4851 NPrTT= 24601 LenC2= 4656 LenP2D= 16314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.92D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00379 0.00891 0.00901 0.01123 0.01707 0.01916 0.02132 0.02140 0.02153 0.02159 0.02163 0.02200 0.02341 0.02719 0.04832 0.07108 0.07223 0.07419 0.07529 0.07544 0.07712 0.14372 0.15649 0.15859 0.15983 0.15998 0.16003 0.16006 0.16031 0.16083 0.16122 0.16228 0.16421 0.17054 0.20911 0.22031 0.22790 0.23713 0.24754 0.25666 0.27330 0.30329 0.33122 0.34139 0.34243 0.34249 0.34304 0.34385 0.34408 0.34472 0.34979 0.35164 0.35187 0.35259 0.35271 0.35497 0.36221 0.37023 0.39270 0.42166 0.42746 0.43932 0.46043 0.46627 0.47955 0.50010 0.68082 0.95731 RFO step: Lambda=-9.06675059D-08. 1 2 3 0.00136938 0.00000176 0.00000000 0.00000170 0.00000026 0.00000026 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 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 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 2.40982 2.63817 2.78285 2.78007 2.69793 2.86016 2.68036 2.67857 2.86861 2.66695 2.07241 2.67114 2.07224 2.08651 2.08501 2.09029 2.66960 2.06992 2.07083 2.09313 2.07970 2.09150 2.07695 2.09369 2.09379 2.07326 2.18400 2.02106 2.09733 2.09552 2.08498 2.06175 2.12152 2.09991 2.11999 2.10346 2.05930 2.11137 2.08089 2.09078 2.12360 2.07251 2.08704 1.92695 1.93726 1.94974 1.90276 1.85597 1.88865 2.08283 2.09674 2.10362 2.09101 2.09339 2.09877 1.93424 1.89081 1.92618 1.90219 1.89454 1.91578 1.93084 1.91491 1.94222 1.89419 1.89580 1.88463 -0.06612 3.04369 2.96484 -0.20853 1.98768 -0.09839 -2.19627 -1.05346 -3.13952 1.04578 -0.06562 -2.15496 2.04360 2.96829 0.87895 -1.20567 3.05451 -0.08257 0.02455 -3.11252 -0.96708 2.20598 2.06355 -1.04657 -0.00910 3.11414 -3.03985 0.08339 -0.02305 3.12782 3.11408 -0.01824 1.12918 -3.04193 -0.93228 -2.00779 0.10428 2.21393 -0.00874 3.12988 -3.13188 0.00675 0.00563 -3.13053 3.13788 0.00172 0.01052 -3.13652 -3.12809 0.00805 0.00008 -0.00011 0.00006 -0.00001 0.00004 -0.00001 0.00001 0.00004 0.00002 0.00005 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00009 -0.00008 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00006 0.00002 -0.00008 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00018 -0.00005 -0.00003 0.00007 0.00003 -0.00005 0.00004 0.00004 0.00008 0.00000 0.00006 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00006 0.00002 -0.00001 0.00019 -0.00009 -0.00010 -0.00025 0.00003 0.00026 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00010 -0.00011 0.00000 0.00007 -0.00007 0.00005 0.00002 0.00006 -0.00016 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00009 0.00007 -0.00011 -0.00015 0.00004 0.00005 -0.00007 0.00011 0.00000 -0.00011 0.00005 0.00001 -0.00031 0.00023 -0.00036 0.00019 -0.00209 -0.00201 -0.00205 -0.00204 -0.00197 -0.00201 0.00054 0.00065 0.00056 0.00051 0.00061 0.00053 0.00029 0.00054 -0.00012 0.00013 -0.00018 -0.00073 0.00021 -0.00033 0.00006 0.00001 -0.00032 -0.00036 0.00011 0.00001 -0.00014 -0.00024 0.00167 0.00152 0.00155 0.00193 0.00178 0.00181 0.00003 0.00002 0.00007 0.00006 -0.00003 -0.00012 0.00007 -0.00002 -0.00004 0.00005 -0.00003 0.00006 0.00009 0.00000 0.00009 0.00006 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00016 -0.00001 -0.00013 -0.00001 0.00009 -0.00008 0.00003 0.00007 -0.00010 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00006 0.00016 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00005 0.00002 -0.00002 -0.00007 0.00005 -0.00002 0.00008 0.00004 -0.00001 0.00001 -0.00007 -0.00005 0.00025 0.00019 -0.00029 -0.00035 -0.00091 -0.00086 -0.00083 -0.00042 -0.00037 -0.00034 0.00043 0.00034 0.00038 -0.00010 -0.00019 -0.00014 0.00021 0.00027 0.00007 0.00013 0.00010 0.00017 0.00025 0.00032 0.00009 -0.00010 -0.00006 -0.00025 -0.00006 0.00002 -0.00012 -0.00004 0.00071 0.00061 0.00069 0.00077 0.00068 0.00075 -0.00026 -0.00011 -0.00008 0.00008 -0.00011 0.00003 -0.00019 -0.00005 0.00027 0.00013 0.00011 -0.00003 0.00003 -0.00018 0.00005 0.00003 0.00006 0.00001 -0.00005 0.00005 0.00003 0.00008 0.00000 0.00006 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00005 -0.00002 0.00002 -0.00001 0.00017 -0.00012 -0.00010 -0.00009 0.00001 0.00013 -0.00003 0.00011 -0.00007 0.00007 0.00003 -0.00009 0.00002 0.00009 -0.00011 0.00002 0.00008 -0.00009 0.00001 -0.00004 0.00023 -0.00019 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00014 0.00009 -0.00013 -0.00022 0.00009 0.00003 0.00001 0.00015 -0.00001 -0.00010 -0.00002 -0.00004 -0.00006 0.00042 -0.00065 -0.00017 -0.00300 -0.00287 -0.00289 -0.00246 -0.00233 -0.00235 0.00097 0.00099 0.00094 0.00041 0.00043 0.00039 0.00050 0.00081 -0.00005 0.00026 -0.00008 -0.00055 0.00046 -0.00002 0.00015 -0.00008 -0.00038 -0.00061 0.00005 0.00003 -0.00026 -0.00028 0.00238 0.00213 0.00224 0.00270 0.00245 0.00256 -0.00024 -0.00009 -0.00001 0.00014 -0.00014 -0.00009 -0.00012 -0.00007 0.00023 0.00018 0.00009 0.00004 2.40986 2.63799 2.78289 2.78010 2.69799 2.86017 2.68032 2.67862 2.86864 2.66702 2.07241 2.67120 2.07223 2.08651 2.08501 2.09023 2.66959 2.06992 2.07083 2.09314 2.07967 2.09146 2.07692 2.09371 2.09378 2.07343 2.18387 2.02096 2.09724 2.09554 2.08511 2.06171 2.12162 2.09984 2.12006 2.10348 2.05921 2.11139 2.08098 2.09067 2.12362 2.07258 2.08695 1.92696 1.93723 1.94997 1.90257 1.85597 1.88863 2.08281 2.09674 2.10363 2.09100 2.09342 2.09874 1.93438 1.89090 1.92605 1.90197 1.89463 1.91581 1.93086 1.91507 1.94221 1.89409 1.89578 1.88458 -0.06618 3.04411 2.96420 -0.20870 1.98468 -0.10126 -2.19915 -1.05593 3.14133 1.04343 -0.06465 -2.15397 2.04455 2.96870 0.87938 -1.20528 3.05500 -0.08175 0.02450 -3.11226 -0.96716 2.20543 2.06401 -1.04659 -0.00896 3.11405 -3.04024 0.08278 -0.02300 3.12785 3.11382 -0.01851 1.13157 -3.03980 -0.93005 -2.00509 0.10673 2.21648 -0.00898 3.12979 -3.13189 0.00688 0.00549 -3.13062 3.13775 0.00165 0.01075 -3.13634 -3.12801 0.00808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000025 0.006256 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.990818e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 4 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 5 5 11 12 4 5 6 7 8 9 13 10 14 15 16 17 10 18 19 20 21 22 23 24 25 1.2752 1.3961 1.4726 1.4712 1.4277 1.5135 1.4184 1.4174 1.518 1.4113 1.0967 1.4135 1.0966 1.1041 1.1033 1.1061 1.4127 1.0954 1.0958 1.1076 1.1005 1.1068 1.0991 1.1079 1.108 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 11 4 4 5 3 3 7 1 1 2 3 3 9 4 4 10 4 4 4 15 15 16 6 6 10 7 7 9 2 2 2 20 20 21 2 2 2 23 23 24 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 12 5 6 6 7 8 8 2 3 3 9 13 13 10 14 14 15 16 17 16 17 17 10 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 118.7888 125.1337 115.7983 120.1681 120.0647 119.4603 118.1294 121.5539 120.3162 121.4663 120.5191 117.9892 120.9725 119.2263 119.7929 121.6734 118.7459 119.5786 110.4059 110.9971 111.712 109.0199 106.3394 108.2118 119.3372 120.1344 120.5283 119.8061 119.9426 120.2506 110.824 108.3355 110.3619 108.9874 108.549 109.7662 110.6292 109.7165 111.2811 108.5289 108.6211 107.9811 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 3 3 13 13 4 4 14 14 6 6 18 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 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 3 1 3 20 21 22 20 21 22 23 24 25 23 24 25 7 8 7 8 1 2 1 2 9 13 9 13 10 14 10 14 15 16 17 15 16 17 10 18 10 18 9 19 9 19 7 19 7 -3.7882 174.3909 169.8731 -11.9479 113.8854 -5.6371 -125.8368 -60.3589 180.1186 59.9189 -3.7597 -123.47 117.0898 170.0707 50.3604 -69.0798 175.0104 -4.7306 1.4066 -178.3344 -55.4095 126.3934 118.2329 -59.9641 -0.5216 178.427 -174.1707 4.7779 -1.3206 179.2108 178.4237 -1.0449 64.6974 -174.2898 -53.4159 -115.038 5.9748 126.8487 -0.5009 179.3292 -179.4435 0.3865 0.3227 -179.366 179.787 0.0984 0.6028 -179.7096 -179.2266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 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4.219698 3.323447 1.106133 4.912129 4.548462 4.550072 4.175667 4.970094 3.563814 1.769129 1.789899 0.000000 5.587707 5.201950 3.452912 3.955310 4.707937 2.177999 3.441919 5.472841 1.095357 2.183472 6.542494 4.965469 2.506101 4.346230 5.937348 5.949108 5.990934 0.000000 6.138636 6.264574 3.929225 3.458799 5.438714 3.434291 2.178332 4.724401 2.180903 1.095834 7.698900 6.128187 4.342903 2.501766 5.349227 4.721856 5.455512 2.521168 0.000000 3.458569 2.134287 4.491539 5.376561 3.168522 5.253809 6.691695 5.300503 6.605199 7.226399 1.107634 2.784425 5.014385 7.469463 5.295522 6.305497 4.586473 7.319852 8.302079 0.000000 2.270690 2.097481 4.002451 4.971788 2.500026 4.759405 6.313028 4.960983 6.154865 6.819965 1.100530 3.414684 4.487495 7.133172 4.642577 6.041655 4.567727 6.869136 7.913333 1.797565 0.000000 3.614951 2.127857 4.482819 5.701234 3.234390 4.814153 6.897501 6.027921 6.200261 7.119278 1.106776 2.773655 4.229709 7.836314 5.962203 7.108726 5.574074 6.708364 8.176940 1.797711 1.805537 0.000000 3.922738 2.124048 2.494414 3.382646 2.665140 2.644601 4.130636 4.194134 3.586867 4.228831 3.427665 1.099073 2.717527 5.027626 4.814138 5.007355 3.835383 4.217117 5.168686 3.729581 4.212485 3.803994 0.000000 4.293310 2.119334 3.817137 4.669080 3.273909 4.241959 5.659959 5.027261 5.337199 5.957141 2.694552 1.107934 4.102706 6.465944 5.511434 5.891338 4.330996 5.951859 6.920666 2.522865 3.701969 3.031520 1.791482 0.000000 4.369508 2.138956 3.626582 4.840124 3.256951 3.475735 5.665811 5.627974 4.588002 5.574579 2.857856 1.107987 2.928886 6.648777 6.017992 6.565368 5.237799 4.948785 6.508674 3.283089 3.820473 2.691809 1.792562 1.792504 0.000000 1.5849093 0.6690476 0.5463559 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= 145 145 145 145 145 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 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= 4851 NPrTT= 24601 LenC2= 4635 LenP2D= 16151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.12D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.881449139190 -517.821228179908 0.060220959282 -518.037952320778 -0.216724140870 -518.027993196083 0.009959124695 -518.101508254732 -0.073515058648 -518.144435872442 -0.042927617711 -518.145568197140 -0.001132324697 -518.145677332154 -0.000109135015 -518.145685432025 -0.000008099871 -518.145688080321 -0.000002648296 -518.145745835741 -0.000057755420 -518.145745889426 -0.000000053685 -518.145746004107 -0.000000114680 -518.145746125948 -0.000000121842 -518.145746139699 -0.000000013750 -518.145746140010 -0.000000000311 -518.145746140050 -0.000000000040 -518.145746140040 0.000000000010 -518.145746140 18 5.162712602224e+02 -2.597243829865e+03 8.674448628663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 498073600 MDV= 440406755 LenX= 440406755 LenY= 440384998 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47153637e-01 9.10926595e-02 -1.61532811e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027300884 -0.007692193 0.047844498 -0.024468294 -0.001693174 0.013416833 -0.010888448 0.010002534 -0.017329204 -0.003736068 -0.019268843 -0.002240041 0.018583248 0.003620602 -0.030076085 -0.001096995 0.011167659 0.001972541 -0.009403255 0.000634367 -0.000891424 0.001648693 -0.007699865 0.000223537 -0.005654949 0.011209550 0.001633958 -0.012761207 0.001582776 -0.003024837 -0.003813004 -0.000419726 0.002015466 0.008011053 -0.000365451 0.000651777 0.004654741 0.003894709 0.001517363 -0.000900663 -0.006456107 -0.000974760 0.006464748 -0.001717530 0.004040995 -0.003966563 -0.002843561 -0.001696405 0.008308298 -0.002575232 -0.002797264 -0.002897155 0.005867766 0.000422749 -0.006616666 0.000684554 -0.001568462 0.007390382 -0.005410926 -0.004167881 -0.002571529 -0.000774107 0.005642671 0.007321216 0.006290624 -0.002437134 -0.006179490 -0.000322802 0.004310208 0.002856754 -0.004639597 -0.009117660 0.002414266 0.006923973 -0.007371439 0.047844498 0.010071707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.158703453698 -518.158729478665 -0.000026024968 -518.158728158441 0.000001320224 -518.158729550036 -0.000001391595 -518.158729605854 -0.000000055817 -518.158729607601 -0.000000001747 -518.158729607703 -0.000000000102 -518.158729607738 -0.000000000035 -518.158729607737 0.000000000000 -518.158729608 9 5.155065455460e+02 -2.571778260729e+03 8.552394506397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 498073600 MDV= 440406755 LenX= 440406755 LenY= 440384998 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= 10731 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 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 -18.724777 -14.034235 -9.994349 -9.933320 -9.921772 -9.919860 -9.916357 -9.910157 -9.908705 -9.907330 -9.904422 -9.882926 -0.938080 -0.850477 -0.781243 -0.700080 -0.690134 -0.657542 -0.635091 -0.613277 -0.557475 -0.532978 -0.493028 -0.468682 -0.432292 -0.427673 -0.418736 -0.410941 -0.388629 -0.366631 -0.365783 -0.361499 -0.359957 -0.348760 -0.340775 -0.330682 -0.324688 -0.309022 -0.305056 -0.296798 -0.229256 -0.218969 -0.202665 -0.193124 -0.055412 -0.036616 -0.004406 0.073918 0.087480 0.090461 0.098093 0.105564 0.113018 0.125711 0.131631 0.142080 0.147576 0.150633 0.162902 0.168770 0.172780 0.178497 0.185211 0.196986 0.199578 0.213771 0.226196 0.235980 0.247138 0.258861 0.263878 0.274164 0.280858 0.289350 0.291677 0.302677 0.306171 0.315790 0.347165 0.354041 0.367181 0.370031 0.379924 0.384530 0.389870 0.405528 0.422286 0.425571 0.438773 0.444723 0.456365 0.468047 0.495296 0.506351 0.517419 0.551281 0.556123 0.570600 0.617017 0.620081 0.646590 0.649680 0.677575 0.714185 0.726436 0.746982 0.800608 0.826908 0.854508 0.873967 0.904532 0.917040 0.920052 0.936882 0.972561 0.998019 1.009519 1.031098 1.058973 1.075698 1.091614 1.112838 1.120574 1.130591 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1.907588 2.842654 1.934034 1.754338 1.762823 2.126809 2.111131 2.785243 1.848293 1.869660 1.978407 2.433065 1.959570 3.176776 2.666261 2.042199 2.359571 2.411753 2.472247 2.428790 2.372286 2.764155 2.786634 2.854125 3.029198 2.880231 2.998213 2.789184 2.940113 2.967524 2.991675 2.586135 2.600991 2.770988 2.715972 2.624860 2.568858 2.609490 2.627067 2.780958 2.662878 2.940492 2.668421 2.731602 2.769261 3.828853 2.940867 5.197063 57.410103 57.401594 57.396701 57.397007 57.404693 57.399659 57.397845 57.394547 57.394999 57.383996 80.073307 105.844086 5.155065455460D+02 PT2911.100S Mon Jan 8 16:55:03 2018 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 C C C C C C C C C C H H H H H H H H H H H H H -0.247369 -0.124352 0.226991 0.306901 0.085476 -0.381537 -0.437950 -0.836744 -0.242814 -0.233929 -0.614832 -0.625474 0.251743 0.243525 0.260047 0.228162 0.230096 0.234201 0.232015 0.223152 0.276957 0.224265 0.269413 0.223512 0.228545 0.00000 -9.91986 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85919 0.97049 0.87414 1.28419 1.03996 1.05023 0.43609 0.35544 0.28351 1.15921 0.83114 0.82299 0.67475 0.95205 1.13683 0.98200 0.07807 0.37340 0.11604 1.17434 0.81386 0.75162 0.45333 0.88872 0.92079 0.79690 -0.04937 -0.14395 0.23814 1.17444 0.81388 0.75766 0.42537 0.91287 0.90426 0.74582 -0.10756 -0.11262 0.18780 1.17453 0.81395 0.78607 0.29419 0.89809 0.76933 0.81922 0.09798 0.14359 0.07129 1.17439 0.81402 0.75335 0.53491 0.92774 0.92371 0.76031 0.06822 0.11997 0.24804 1.17440 0.81404 0.75320 0.54620 0.91613 0.92844 0.76562 0.11108 0.14935 0.25642 1.17418 0.81429 0.72228 0.73631 0.93091 0.86651 0.93908 0.22398 0.16008 0.24230 1.17440 0.81416 0.75346 0.52731 0.91213 0.93408 0.76330 -0.00145 0.12823 0.24853 1.17443 0.81415 0.75671 0.52577 0.93651 0.91322 0.75100 0.13843 -0.02575 0.24171 1.17424 0.81439 0.73248 0.69682 0.76824 0.94895 0.97446 0.07863 0.20268 0.22304 1.17425 0.81441 0.73327 0.70532 0.96722 0.92766 0.79437 0.21030 0.19330 0.09909 0.51613 0.24275 0.51644 0.25027 0.50340 0.22248 0.51230 0.27278 0.50817 0.26870 0.51597 0.25356 0.51591 0.25616 0.51043 0.26823 0.50279 0.21502 0.51103 0.26717 0.50981 0.22344 0.51100 0.26152 0.51099 0.26384 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 C C C C C C C C C C H H H H H H H H H H H H H -0.285774 -0.126493 0.155621 0.298084 0.131758 -0.324654 -0.414897 -0.809916 -0.254142 -0.226185 -0.613930 -0.619176 0.241113 0.233291 0.274120 0.214915 0.223133 0.230470 0.227930 0.221337 0.282191 0.221802 0.266750 0.227481 0.225173 0.00000 3.61769054e-02 5.90601970e-01 -1.38583126e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0920 1.5012 -3.5224 3.8301 -62.0471 -66.6063 -77.2523 3.9598 -5.8188 1.1162 6.5881 2.0289 -8.6171 3.9598 -5.8188 1.1162 -13.0894 24.1437 13.8987 -14.0276 14.2647 -6.6166 0.1427 10.3922 5.5171 3.5311 -1722.2941 -678.2044 -350.0927 -28.1074 31.4042 -31.3826 72.5488 14.2094 79.6148 -412.6657 -396.7277 -183.4991 30.2104 7.2440 -5.4001 0 -518.1587296 3.127E-9 3.58E-5 4.8981108,1.5084559,-6.4065667,2.9440158,-4.326124,0.8298843 C01 [X(C10H13N1O1)] 0.0361769 0.590602 -1.3858313 @ 0.000005492 -0.000054440 0.000062983 -0.000121128 -0.000046120 0.000090910 0.000010655 0.000006751 0.000023044 0.000039595 -0.000024296 -0.000032408 0.000047021 0.000130375 -0.000124897 0.000063650 -0.000012298 -0.000035261 -0.000004809 -0.000037963 0.000015722 0.000021295 0.000015482 -0.000000522 -0.000046105 0.000022509 0.000000275 -0.000022632 0.000018656 -0.000009364 0.000086027 0.000016442 -0.000017754 0.000001514 -0.000022638 0.000028350 -0.000013904 0.000006155 0.000002520 -0.000004874 0.000009170 0.000005872 -0.000014209 -0.000005039 0.000009301 0.000012131 -0.000005727 0.000012839 -0.000015811 -0.000024225 0.000025449 -0.000003576 -0.000000372 -0.000006727 -0.000003281 0.000003578 -0.000009415 -0.000006307 -0.000010835 0.000010069 -0.000003742 0.000018277 -0.000018148 -0.000013487 -0.000000972 0.000001285 0.000000822 -0.000000265 0.000002440 -0.000011458 0.000000843 -0.000021840 -0.000002880 -0.000003049 -0.000014722 150.11309999999997 AuxInfo=1/0/N:8,11,12,10,9,7,6,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s6;s7s9;s2;s2;s6;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000226901 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:8,11,12,10,9,7,6,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s6;s7s9;s2;s2;s6;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2263.inp" -scrdir="/scratch/" chk=000226901-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 000226901 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000204 0.000056 0.043272 0.014795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.692595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.8734951664 146 340 146 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 150.11309999999997 AuxInfo=1/0/N:8,11,12,10,9,7,6,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s6;s7s9;s2;s2;s6;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331048 0.000000 2.424307 2.494597 0.000000 3.078479 3.630272 1.427682 0.000000 1.275223 1.396059 1.513530 2.549678 0.000000 3.491108 3.120333 1.418387 2.465576 2.532636 0.000000 4.400286 4.834046 2.440401 1.417436 3.833235 2.806787 0.000000 3.079926 4.048375 2.571153 1.518003 2.984630 3.867176 2.546697 0.000000 4.702993 4.482930 2.462492 2.860045 3.836712 1.411288 2.445164 4.377684 0.000000 5.071050 5.188451 2.833434 2.472077 4.343249 2.437429 1.413506 3.857036 1.412691 0.000000 2.779433 1.472619 3.848702 4.915125 2.469356 4.480402 6.202297 5.058675 5.876840 6.614800 0.000000 3.696701 1.471152 2.967767 4.031297 2.545026 3.217247 4.983129 4.652881 4.379317 5.139586 2.493709 0.000000 3.685773 2.945191 2.175660 3.454115 2.723854 1.096672 3.903375 4.744000 2.175418 3.432212 4.138656 3.000561 0.000000 5.144753 5.743499 3.432756 2.169483 4.714208 3.903366 1.096582 2.733501 3.436535 2.175024 7.067992 5.897047 4.999955 0.000000 2.609255 4.185358 2.915096 2.166157 2.977733 4.230721 3.239792 1.104132 4.866496 4.465704 4.978823 5.089485 4.999797 3.450410 0.000000 4.150799 5.105628 3.480393 2.173010 4.073828 4.637937 2.638544 1.103339 4.873974 4.050682 6.130912 5.580584 5.607265 2.360475 1.797360 0.000000 3.116137 3.656363 2.863189 2.184082 2.908524 4.219698 3.323447 1.106134 4.912129 4.548462 4.550072 4.175667 4.970095 3.563814 1.769129 1.789899 0.000000 5.587708 5.201951 3.452912 3.955311 4.707938 2.177999 3.441919 5.472841 1.095357 2.183471 6.542495 4.965470 2.506101 4.346231 5.937349 5.949108 5.990935 0.000000 6.138637 6.264574 3.929225 3.458800 5.438714 3.434292 2.178332 4.724402 2.180903 1.095835 7.698901 6.128188 4.342903 2.501767 5.349227 4.721857 5.455513 2.521168 0.000000 3.458569 2.134287 4.491538 5.376562 3.168522 5.253808 6.691695 5.300503 6.605198 7.226398 1.107634 2.784425 5.014386 7.469463 5.295522 6.305497 4.586473 7.319852 8.302080 0.000000 2.270691 2.097481 4.002451 4.971788 2.500026 4.759405 6.313028 4.960983 6.154865 6.819965 1.100530 3.414684 4.487496 7.133173 4.642577 6.041655 4.567727 6.869137 7.913334 1.797565 0.000000 3.614952 2.127857 4.482820 5.701235 3.234390 4.814153 6.897501 6.027921 6.200261 7.119278 1.106776 2.773656 4.229709 7.836314 5.962204 7.108726 5.574075 6.708364 8.176941 1.797711 1.805537 0.000000 3.922739 2.124049 2.494414 3.382646 2.665141 2.644602 4.130636 4.194134 3.586867 4.228830 3.427666 1.099073 2.717527 5.027626 4.814138 5.007354 3.835382 4.217118 5.168686 3.729581 4.212486 3.803995 0.000000 4.293310 2.119335 3.817137 4.669081 3.273909 4.241959 5.659959 5.027261 5.337199 5.957141 2.694552 1.107934 4.102706 6.465944 5.511434 5.891337 4.330995 5.951860 6.920666 2.522865 3.701969 3.031521 1.791482 0.000000 4.369509 2.138957 3.626582 4.840125 3.256952 3.475735 5.665812 5.627974 4.588003 5.574579 2.857856 1.107988 2.928886 6.648778 6.017993 6.565368 5.237799 4.948785 6.508675 3.283089 3.820473 2.691810 1.792563 1.792504 0.000000 C10H13NO 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 0 150.11309999999997 AuxInfo=1/0/N:8,11,12,10,9,7,6,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s3;s4;s4;s6;s7s9;s2;s2;s6;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5849092 0.6690476 0.5463558 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= 4851 NPrTT= 24601 LenC2= 4635 LenP2D= 16151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.12D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.904009376785 -517.785014517771 0.118994859014 -518.041253183543 -0.256238665772 -518.086603340160 -0.045350156616 -518.145310603777 -0.058707263618 -518.157635338524 -0.012324734746 -518.158577260313 -0.000941921789 -518.158659090478 -0.000081830165 -518.158665809135 -0.000006718657 -518.158734088097 -0.000068278962 -518.158733992444 0.000000095653 -518.158734292102 -0.000000299657 -518.158734344808 -0.000000052707 -518.158734390258 -0.000000045450 -518.158734391633 -0.000000001374 -518.158734391717 -0.000000000084 -518.158734391723 -0.000000000006 -518.158734392 17 5.155066102680e+02 -2.571778432591e+03 8.552395927645e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 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= 5.75D-15 1.28D-09 XBig12= 2.45D+02 6.51D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 8.66D+01 1.97D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 3.00D-01 6.78D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 8.15D-05 7.00D-04. 43 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 7.17D-09 1.11D-05. 4 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 5.75D-13 7.69D-08. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 2.85D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 349 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.842 1.928 121.130 -1.058 4.868 76.672 253.058 5.277 243.597 -8.340 2.320 136.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT972.100S Mon Jan 8 16:59:15 2018 -18.72478 -14.03422 -9.99434 -9.93332 -9.92177 -9.91985 -9.91635 -9.91016 -9.90870 -9.90733 -9.90441 -9.88293 -0.93808 -0.85047 -0.78124 -0.70008 -0.69013 -0.65754 -0.63509 -0.61328 -0.55747 -0.53298 -0.49303 -0.46868 -0.43229 -0.42767 -0.41873 -0.41094 -0.38863 -0.36663 -0.36578 -0.36150 -0.35996 -0.34876 -0.34077 -0.33068 -0.32469 -0.30902 -0.30505 -0.29680 -0.22926 -0.21897 -0.20266 -0.19312 -0.05541 -0.03661 -0.00440 0.07393 0.08748 0.09046 0.09810 0.10557 0.11302 0.12571 0.13164 0.14208 0.14758 0.15062 0.16289 0.16877 0.17277 0.17851 0.18521 0.19698 0.19957 0.21379 0.22619 0.23599 0.24714 0.25887 0.26389 0.27415 0.28086 0.28934 0.29170 0.30271 0.30616 0.31578 0.34718 0.35404 0.36719 0.37005 0.37994 0.38453 0.38990 0.40560 0.42232 0.42558 0.43878 0.44471 0.45639 0.46807 0.49531 0.50636 0.51741 0.55129 0.55614 0.57062 0.61703 0.62009 0.64659 0.64973 0.67759 0.71416 0.72641 0.74699 0.80064 0.82691 0.85452 0.87398 0.90453 0.91705 0.92006 0.93689 0.97255 0.99804 1.00952 1.03109 1.05899 1.07571 1.09160 1.11284 1.12057 1.13060 1.15549 1.19097 1.20151 1.22159 1.26650 1.28878 1.33248 1.40646 1.48215 1.71128 22.29667 22.51451 22.52564 22.57179 22.57859 22.59036 22.64372 22.67359 22.69480 22.78919 31.48321 41.57565 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 C C C C C C C C C C H H H H H H H H H H H H H -0.285760 -0.126457 0.155603 0.298232 0.131787 -0.324681 -0.415047 -0.809974 -0.254128 -0.226156 -0.614102 -0.619235 0.241141 0.233325 0.274107 0.214915 0.223133 0.230463 0.227912 0.221369 0.282254 0.221842 0.266775 0.227490 0.225194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.285760 -0.126457 0.155603 0.298232 0.131787 -0.083540 -0.181722 -0.097819 -0.023666 0.001756 0.111362 0.100223 0.00000 1.46706562e-01 -1.03199675e+00 1.08815191e+00 1.49841920e+02 1.92794322e+00 1.21129995e+02 -1.05793017e+00 4.86758361e+00 7.66718164e+01 -9.1038 -0.0008 -0.0005 0.0002 3.6335 10.2837 43.9089 81.3512 99.0520 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 43.8386 81.3351 99.0496 125.4571 135.9094 142.8262 194.0880 203.4967 262.6800 275.9151 323.4064 375.8629 387.6027 416.9744 469.1137 529.9866 559.6037 624.8395 679.7986 709.8332 742.2738 778.3994 793.4080 878.7744 908.1478 953.9959 989.7813 990.8746 1039.9374 1046.8581 1050.1938 1055.3057 1094.3433 1124.7162 1144.8071 1174.7004 1198.8458 1224.0557 1245.0864 1282.0586 1367.9358 1380.3905 1400.1289 1409.5361 1425.2458 1439.2644 1459.0806 1469.6790 1470.2616 1475.5588 1482.3789 1488.3193 1504.3141 1561.1885 1584.7130 1609.5881 2959.0092 2967.5235 2983.9397 3026.9469 3040.8997 3066.9214 3092.2241 3116.4202 3120.0462 3123.3435 3126.4133 3141.2429 3161.6009 4.2867 2.7135 3.8100 1.0883 1.2434 1.1433 3.1148 2.5283 2.5881 4.1346 3.4407 4.3494 2.7239 3.0629 2.9450 5.0465 4.0626 6.1813 4.8284 7.3179 1.7324 2.1377 4.5946 1.3223 3.8542 1.4002 1.3394 1.5822 2.2842 1.6294 1.4528 2.0434 1.2238 1.5923 1.3840 1.0616 2.8309 2.8479 4.6054 1.4653 6.6927 3.0697 1.2399 1.2005 1.8220 1.2513 1.0614 1.0444 1.0832 1.4693 1.5615 1.0474 1.3176 5.9239 6.4728 6.1342 1.0375 1.0364 1.0372 1.1012 1.1012 1.0961 1.1004 1.0972 1.0858 1.0944 1.0896 1.0940 1.1008 0.0049 0.0106 0.0220 0.0101 0.0135 0.0137 0.0691 0.0617 0.1052 0.1855 0.2120 0.3620 0.2411 0.3138 0.3818 0.8352 0.7496 1.4219 1.3147 2.1724 0.5624 0.7631 1.7041 0.6016 1.8728 0.7508 0.7731 0.9153 1.4554 1.0521 0.9441 1.3408 0.8635 1.1867 1.0687 0.8631 2.3972 2.5140 4.2065 1.4191 7.3788 3.4463 1.4321 1.4053 2.1806 1.5272 1.3313 1.3292 1.3795 1.8848 2.0217 1.3670 1.7568 8.5069 9.5773 9.3634 5.3523 5.3774 5.4411 5.9448 5.9997 6.0743 6.1992 6.2781 6.2274 6.2904 6.2751 6.3601 6.4831 3.9465 0.0509 2.4415 1.0400 0.0105 0.3164 1.9143 1.8667 7.6058 1.3460 2.8518 14.6632 0.8045 4.6596 5.0218 1.0788 5.1770 7.5694 5.0110 6.9656 42.6945 40.3137 1.3909 0.5237 1.6978 2.4962 0.0188 0.9328 60.8047 4.5344 10.9756 73.0798 0.1349 9.6450 0.5082 0.3141 35.2688 8.5469 51.6117 2.7433 8.1192 97.1776 24.0446 44.2397 5.8735 15.0677 23.8016 4.2254 20.9765 24.3341 10.2713 21.8995 23.4748 207.0010 28.3387 10.2671 44.0433 109.0180 22.8060 39.1341 33.2626 17.3388 17.0932 1.6061 10.2003 9.1942 2.3206 31.8363 28.4430 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.15 0.22 0.01 -0.07 -0.05 0.01 0.04 0.07 -0.05 0.05 -0.06 0.01 0.05 0.10 0.05 0.00 0.15 -0.04 0.02 -0.10 -0.13 0.10 -0.16 0.06 -0.03 0.11 0.01 -0.02 -0.02 0.01 -0.10 -0.11 0.05 -0.15 -0.11 0.09 -0.01 0.23 -0.08 0.03 -0.21 -0.12 0.04 -0.19 -0.17 0.09 -0.23 -0.14 0.20 -0.14 0.10 -0.07 0.17 0.01 -0.04 -0.05 0.07 -0.15 -0.13 -0.01 -0.07 -0.08 -0.04 -0.10 -0.18 0.09 -0.07 0.03 0.20 -0.29 -0.17 -0.09 -0.15 -0.24 -0.01 0.00 0.01 0.01 -0.02 -0.02 0.00 0.02 0.06 -0.02 0.00 0.04 0.00 0.02 0.04 0.04 0.02 0.02 -0.03 -0.01 -0.05 -0.05 -0.01 0.11 0.03 0.01 -0.06 0.00 0.00 -0.11 0.00 -0.16 -0.19 0.03 0.16 0.15 0.07 0.03 0.05 -0.05 -0.03 -0.07 0.06 0.00 0.17 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