Gaussian 09 GINC-KIMIK2070 CBGUSER 000015384 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 1 1 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13303.inp" -scrdir="/scratch/" chk=000015384.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015384 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 1 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 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 2 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 9 25 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 11 23 24 1.3609 0.9727 1.5306 1.5259 1.5262 1.5274 1.3545 1.3547 1.0934 1.0947 1.0948 1.0934 1.0948 1.0948 1.0949 1.096 1.0951 1.3948 1.0811 1.3948 1.0831 1.3948 1.3949 1.0862 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 1 1 7 8 8 11 9 9 10 1 2 2 2 2 2 2 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 25 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 7 11 11 11 23 23 10 24 24 108.9076 108.7591 108.7689 112.2096 110.8507 108.1514 108.1152 116.9479 116.8653 126.1868 110.016 108.7023 108.0573 111.0569 108.9128 110.0449 109.9627 108.0638 108.6891 108.977 111.0205 110.0778 109.6703 107.6792 109.6479 108.2341 113.1879 108.2554 116.9111 126.608 116.4808 116.907 124.5153 118.5776 120.0201 119.9862 119.9936 119.9955 120.0206 119.9839 120.0059 120.726 119.268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 1 1 7 7 8 8 23 23 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 1 11 1 11 11 23 11 23 10 24 10 24 9 24 9 24 179.9773 0.0643 -120.0478 59.9997 119.1265 -60.826 -0.4413 179.6061 -65.7856 56.0194 175.4243 53.7505 175.5555 -65.0396 172.1106 -66.0844 53.3205 65.4553 -175.7037 -56.2632 -54.075 64.766 -175.7934 -172.457 -53.616 65.8245 62.6294 -179.809 -62.2342 -177.4098 -59.8482 57.7266 -57.3197 60.2419 177.8167 -179.9514 0.029 -0.0038 179.9765 179.9514 0.046 0.0038 -179.9016 -179.9161 -0.003 0.1016 -179.9854 0.003 -179.9747 179.9143 -0.0634 179.9226 -0.0768 0.0095 -179.9899 -0.0095 179.9899 179.9682 -0.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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= 4301 LenP2D= 15253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.75D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00270 0.01703 0.02157 0.02157 0.02157 0.02165 0.02209 0.02258 0.02418 0.02465 0.02631 0.04914 0.05258 0.05739 0.05768 0.05777 0.05851 0.05861 0.05902 0.06462 0.14635 0.15262 0.15597 0.15891 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16058 0.16367 0.16601 0.19316 0.22098 0.23518 0.24331 0.27991 0.29788 0.29818 0.30517 0.34040 0.34144 0.34225 0.34245 0.34261 0.34262 0.34269 0.34421 0.34461 0.35208 0.35250 0.35291 0.35714 0.39193 0.42856 0.44879 0.45221 0.46822 0.51539 0.52817 0.53629 0.54469 RFO step: Lambda=-3.94075175D-06. 1 2 3 0.00184952 0.00000193 0.00000000 0.00000168 0.00000013 0.00000013 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 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.62258 1.87076 2.90045 2.90240 2.90243 2.88827 2.65395 2.67268 2.07490 2.07846 2.08106 2.07489 2.08107 2.07848 2.07741 2.07950 2.07743 2.68114 2.06186 2.66832 2.06705 2.67444 2.66304 2.06720 2.07082 1.97264 1.90982 1.90971 1.96968 1.91598 1.87889 1.87905 2.09910 2.05940 2.12469 1.91149 1.89396 1.89849 1.91111 1.91934 1.92916 1.91137 1.89856 1.89390 1.91952 1.91110 1.92910 1.91286 1.88432 1.91275 1.91269 1.92779 1.91290 2.07243 2.17017 2.04058 2.06679 2.14003 2.07637 2.00710 2.16912 2.10697 2.11680 2.08012 2.08627 2.07869 2.10649 2.09800 -3.14147 0.00015 -2.09345 1.04827 2.08986 -1.05161 -0.00186 3.13985 -1.04545 1.03997 3.13960 1.05060 3.13601 -1.04753 3.09127 -1.10650 0.99314 1.04549 -3.13936 -1.03980 -1.05062 1.04771 -3.13591 -3.09119 -0.99286 1.10671 1.05982 -3.14097 -1.05839 -3.11406 -1.03167 1.05091 -1.04946 1.03294 3.11551 -3.14145 0.00040 0.00002 -3.14132 3.14152 -0.00042 0.00005 3.14130 -3.14159 -0.00003 -0.00023 3.14133 -0.00010 3.14146 -3.14137 0.00019 3.14154 0.00003 -0.00002 -3.14153 0.00009 -3.14159 -3.14148 0.00003 0.00031 -0.00012 -0.00097 0.00029 0.00027 0.00034 -0.00043 -0.00005 0.00004 0.00000 -0.00008 0.00005 -0.00008 -0.00001 0.00000 -0.00005 -0.00001 0.00011 0.00001 -0.00016 0.00001 0.00004 0.00038 -0.00002 -0.00003 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 0.00006 0.00006 0.00003 -0.00020 0.00017 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00004 0.00003 0.00005 -0.00006 0.00000 -0.00007 0.00002 0.00012 -0.00014 0.00004 -0.00005 0.00001 0.00026 -0.00016 -0.00010 -0.00016 0.00013 0.00003 0.00003 0.00011 -0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00005 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00008 -0.00005 -0.00006 0.00001 0.00004 0.00003 0.00000 -0.00002 -0.00003 0.00007 0.00005 0.00005 -0.00001 -0.00003 -0.00004 0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00008 0.00005 0.00005 -0.00002 -0.00006 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00007 -0.00002 -0.00007 0.00001 0.00000 -0.00002 0.00002 0.00013 0.00014 -0.00003 -0.00004 -0.00010 -0.00011 -0.00005 0.00012 -0.00007 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00005 0.00004 -0.00007 -0.00008 -0.00001 -0.00002 -0.00077 -0.00079 -0.00080 -0.00054 -0.00055 -0.00057 -0.00075 -0.00076 -0.00078 0.00080 0.00083 0.00081 0.00057 0.00060 0.00058 0.00078 0.00080 0.00079 0.00003 0.00003 0.00002 0.00011 0.00010 0.00010 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00079 -0.00021 -0.00386 0.00114 0.00108 0.00115 -0.00092 0.00005 0.00008 0.00000 -0.00030 0.00012 -0.00029 -0.00001 -0.00001 -0.00022 -0.00002 0.00025 -0.00002 -0.00062 0.00001 -0.00013 0.00092 -0.00005 -0.00014 0.00027 -0.00037 -0.00051 0.00018 -0.00067 0.00069 0.00068 0.00040 -0.00048 0.00009 -0.00007 0.00010 -0.00029 0.00017 0.00008 0.00001 -0.00011 -0.00028 0.00011 0.00005 0.00021 0.00003 0.00041 -0.00006 0.00045 -0.00051 0.00031 -0.00061 0.00018 0.00077 -0.00095 0.00032 -0.00042 0.00011 0.00088 -0.00060 -0.00028 -0.00048 0.00055 -0.00007 0.00017 0.00073 -0.00091 -0.00010 -0.00010 0.00034 0.00063 0.00170 0.00199 0.00107 0.00136 -0.00179 -0.00156 -0.00166 -0.00305 -0.00282 -0.00293 -0.00222 -0.00199 -0.00210 0.00197 0.00179 0.00172 0.00315 0.00297 0.00290 0.00231 0.00213 0.00206 0.00050 0.00008 -0.00044 0.00062 0.00020 -0.00032 0.00056 0.00013 -0.00038 0.00013 -0.00002 -0.00017 -0.00032 -0.00015 0.00006 0.00014 0.00035 0.00005 0.00005 0.00019 0.00019 0.00001 0.00006 -0.00020 -0.00015 0.00009 -0.00003 0.00009 -0.00003 -0.00012 0.00000 -0.00017 -0.00005 0.00083 -0.00021 -0.00394 0.00119 0.00113 0.00113 -0.00098 0.00005 0.00006 0.00000 -0.00032 0.00009 -0.00031 -0.00001 -0.00001 -0.00023 -0.00002 0.00025 -0.00004 -0.00069 -0.00001 -0.00020 0.00093 -0.00005 -0.00016 0.00029 -0.00024 -0.00036 0.00015 -0.00071 0.00059 0.00057 0.00035 -0.00036 0.00001 -0.00005 0.00011 -0.00031 0.00014 0.00010 0.00000 -0.00009 -0.00030 0.00012 0.00007 0.00018 0.00002 0.00041 -0.00008 0.00046 -0.00051 0.00032 -0.00061 0.00023 0.00076 -0.00099 0.00036 -0.00043 0.00007 0.00091 -0.00063 -0.00028 -0.00047 0.00055 -0.00007 0.00015 0.00076 -0.00091 -0.00010 -0.00010 0.00039 0.00066 0.00163 0.00190 0.00106 0.00134 -0.00256 -0.00235 -0.00247 -0.00359 -0.00338 -0.00350 -0.00297 -0.00276 -0.00287 0.00277 0.00262 0.00253 0.00373 0.00357 0.00349 0.00309 0.00293 0.00285 0.00052 0.00010 -0.00042 0.00072 0.00030 -0.00022 0.00050 0.00008 -0.00044 0.00012 -0.00003 -0.00017 -0.00032 -0.00015 0.00007 0.00013 0.00035 0.00005 0.00005 0.00019 0.00019 0.00001 0.00006 -0.00019 -0.00015 0.00009 -0.00003 0.00009 -0.00003 -0.00012 0.00000 -0.00017 -0.00005 2.62341 1.87055 2.89651 2.90359 2.90356 2.88940 2.65297 2.67274 2.07497 2.07846 2.08074 2.07498 2.08076 2.07847 2.07740 2.07926 2.07740 2.68139 2.06182 2.66763 2.06704 2.67424 2.66397 2.06715 2.07067 1.97293 1.90958 1.90935 1.96983 1.91527 1.87947 1.87962 2.09945 2.05904 2.12470 1.91144 1.89407 1.89818 1.91126 1.91944 1.92916 1.91128 1.89826 1.89402 1.91958 1.91128 1.92912 1.91327 1.88425 1.91320 1.91218 1.92811 1.91228 2.07267 2.17093 2.03959 2.06715 2.13960 2.07643 2.00801 2.16849 2.10669 2.11633 2.08067 2.08619 2.07884 2.10725 2.09709 -3.14158 0.00005 -2.09306 1.04893 2.09148 -1.04971 -0.00080 3.14119 -1.04801 1.03762 3.13714 1.04701 3.13263 -1.05103 3.08830 -1.10926 0.99026 1.04827 -3.13675 -1.03726 -1.04689 1.05128 -3.13242 -3.08809 -0.98992 1.10956 1.06034 -3.14087 -1.05881 -3.11334 -1.03137 1.05069 -1.04896 1.03301 3.11507 -3.14132 0.00037 -0.00015 3.14155 3.14137 -0.00035 0.00018 -3.14153 -3.14154 0.00002 -0.00004 3.14152 -0.00009 3.14152 -3.14156 0.00005 -3.14156 0.00000 0.00007 -3.14156 -0.00003 -3.14159 3.14154 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000969 0.000128 0.008674 0.001850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.087431e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 9 25 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 11 23 24 1.3878 0.99 1.5349 1.5359 1.5359 1.5284 1.4044 1.4143 1.098 1.0999 1.1013 1.098 1.1013 1.0999 1.0993 1.1004 1.0993 1.4188 1.0911 1.412 1.0938 1.4153 1.4092 1.0939 1.0958 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-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 9 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 1 1 7 8 8 11 9 9 10 1 2 2 2 2 2 2 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 25 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 7 11 11 11 23 23 10 24 24 113.024 109.4244 109.4185 112.8543 109.7777 107.6524 107.6617 120.2695 117.9948 121.7357 109.5201 108.516 108.7755 109.4987 109.9698 110.5329 109.5135 108.7796 108.5126 109.9802 109.4977 110.5291 109.5988 107.9638 109.5923 109.5893 110.4543 109.6008 118.7418 124.3419 116.9164 118.4182 122.6148 118.967 114.9983 124.2812 120.7204 121.2836 119.1821 119.5343 119.1003 120.693 120.2068 -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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 25 25 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 1 1 7 7 8 8 23 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 1 11 1 11 11 23 11 23 10 24 10 24 9 24 9 -179.9932 0.0089 -119.9457 60.0614 119.7399 -60.253 -0.1067 179.9004 -59.8997 59.5856 179.886 60.195 179.6803 -60.0193 177.1167 -63.3979 56.9025 59.9024 -179.8722 -59.5759 -60.1959 60.0295 -179.6743 -177.1119 -56.8865 63.4098 60.7232 -179.9642 -60.6414 -178.4228 -59.1102 60.2127 -60.1298 59.1828 178.5057 -179.9916 0.0228 0.001 180.0154 179.9956 -0.0238 0.0028 -180.0166 -180.0 -0.0019 -0.0133 179.9848 -0.0059 179.9924 -179.9872 0.0111 -180.0032 0.0017 -0.001 -179.9961 0.005 -179.9999 180.0067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847829 0.000000 3.594920 1.530561 0.000000 5.781112 1.525941 2.484610 0.000000 5.773361 1.526172 2.484950 2.513071 0.000000 4.895387 1.527403 2.538292 2.472576 2.472198 0.000000 2.386866 2.460968 1.354515 3.498088 3.491429 2.729604 0.000000 4.150659 2.460046 1.354708 2.955871 2.963595 3.778461 2.415937 0.000000 1.360925 3.739249 2.343192 4.640319 4.634829 4.121838 1.394842 2.789735 0.000000 3.658366 3.738571 2.343240 4.246450 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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 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 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 1.13225 0.85946 0.94999 0.88481 1.00565 1.17215 1.30255 0.19134 0.38563 0.50584 1.15945 0.83077 0.82442 0.83532 1.00415 0.99603 0.99277 0.22700 0.18427 0.17759 1.17437 0.81384 0.76719 0.26171 0.75117 0.97548 0.87362 -0.24394 -0.26974 0.22807 1.17429 0.81418 0.74050 0.71209 0.93420 0.95044 0.79183 0.17948 0.17311 0.09491 1.17429 0.81418 0.74051 0.71240 0.93500 0.95307 0.78821 0.17954 0.17558 0.09239 1.17428 0.81418 0.73898 0.72594 0.97718 0.70914 0.99144 0.23294 0.03979 0.20665 1.17417 0.81399 0.74370 0.54895 0.91900 0.96294 0.82208 0.07048 0.21575 0.23904 1.17420 0.81409 0.74663 0.49972 0.94585 0.92782 0.81875 0.18965 0.04851 0.23303 1.17439 0.81388 0.77932 0.28996 0.89242 0.87523 0.79648 -0.04487 -0.07463 0.17874 1.17439 0.81406 0.75905 0.53763 0.91697 0.96435 0.73558 -0.01505 0.13144 0.21027 1.17429 0.81407 0.74871 0.55713 0.95165 0.90873 0.79695 0.17231 0.06334 0.24511 0.51085 0.21665 0.50799 0.20767 0.51085 0.22706 0.51081 0.21619 0.51084 0.22698 0.50802 0.20801 0.50908 0.20942 0.51024 0.21826 0.50894 0.20910 0.51278 0.18505 0.51644 0.22211 0.51486 0.22002 0.51350 0.22752 0.48695 0.12961 5.0102 0.5846 -0.0035 5.0442 -25.0073 -55.1530 -62.0732 -5.0808 0.0052 0.0004 22.4038 -7.7418 -14.6620 -5.0808 0.0052 0.0004 -38.9995 15.6190 -0.0233 7.4992 -0.6174 0.0205 9.7445 -2.5527 -0.0027 0.0055 -1056.7766 -529.4405 -207.0778 11.9317 0.1358 -37.4382 -0.0776 -0.1168 0.0549 -329.3931 -280.5878 -138.8067 0.0210 0.0886 7.0693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.915981 0.000000 3.658094 1.534853 0.000000 5.864668 1.535884 2.506522 0.000000 5.862649 1.535902 2.506444 2.512836 0.000000 4.977699 1.528406 2.552259 2.473592 2.473752 0.000000 2.367104 2.549753 1.404411 3.592397 3.590802 2.843117 0.000000 4.215732 2.528631 1.414324 3.032080 3.033700 3.854628 2.462168 0.000000 1.387807 3.845034 2.429335 4.752156 4.750847 4.261074 1.418799 2.830894 0.000000 3.736685 3.823992 2.427942 4.341661 4.342700 4.979241 2.825429 1.412014 2.434904 0.000000 2.478210 4.351771 2.817147 5.065126 5.064902 5.158497 2.463221 2.458909 1.415252 1.409221 0.000000 6.211448 2.165987 2.736280 1.097992 2.746152 3.435400 4.012435 2.706643 4.965552 3.990382 4.966412 0.000000 5.555180 2.154434 2.719073 1.099872 3.460450 2.713799 3.492338 3.333843 4.564140 4.438928 4.967888 1.794853 0.000000 6.788599 2.158815 3.458973 1.101251 2.734638 2.662761 4.486288 4.044436 5.738349 5.396648 6.127091 1.801183 1.808906 0.000000 6.209443 2.165911 2.736099 2.746061 1.097983 3.435459 4.010905 2.708352 4.964196 3.991416 4.966083 2.521263 3.744629 3.087176 0.000000 6.786848 2.158887 3.458956 2.734791 1.101256 2.662891 4.485018 4.045713 5.737273 5.397533 6.126932 3.087409 3.735620 2.493559 1.801294 0.000000 5.551435 2.154414 2.718847 3.460429 1.099885 2.714049 3.489436 3.336240 4.561695 4.440533 4.967368 3.744696 4.283968 3.735503 1.794845 1.808879 0.000000 4.662828 2.161416 2.802988 3.439202 2.699834 1.099320 2.768117 4.137064 4.105938 5.113467 5.118112 4.288564 3.722846 3.672314 3.719823 2.996913 2.474119 0.000000 6.071783 2.141121 3.482538 2.666479 2.667296 1.100422 3.934118 4.657644 5.352916 5.892588 6.195879 3.661292 3.048181 2.380875 3.661857 2.381766 3.049446 1.797389 0.000000 4.663239 2.161338 2.802240 2.700252 3.439298 1.099327 2.768337 4.135530 4.105706 5.111908 5.117090 3.720105 2.474425 2.997874 4.288512 3.672823 3.722666 1.806011 1.797523 0.000000 2.515388 2.825695 2.211725 3.916025 3.913681 2.496923 1.091091 3.473434 2.145934 3.914994 3.426519 4.573091 3.734096 4.637954 4.570992 4.635962 3.729825 2.248577 3.575992 2.250118 0.000000 5.309562 2.758674 2.205552 2.912485 2.915891 4.256964 3.463877 1.093836 3.924378 2.164785 3.437897 2.244388 3.437732 3.805204 2.248716 3.807897 3.442556 4.663955 4.858115 4.662032 4.401994 0.000000 4.637314 4.694196 3.419335 5.041175 5.042909 5.960834 3.919339 2.167190 3.426582 1.093915 2.168494 4.485009 5.184294 6.071387 4.486875 6.072885 5.187045 6.130088 6.814357 6.128215 5.008826 2.475145 0.000000 2.763864 5.447537 3.912970 6.121358 6.121136 6.223280 3.458480 3.448928 2.187930 2.177306 1.095832 5.967942 5.974060 7.195124 5.967618 7.194959 5.973539 6.134837 7.273569 6.133769 4.326218 4.334677 2.499801 0.000000 0.989962 5.771877 4.415441 6.668177 6.666331 5.938740 3.235018 4.735385 1.995176 3.977769 2.585083 6.913829 6.343500 7.637570 6.911950 7.635954 6.340074 5.626589 7.036556 5.626755 3.497578 5.812789 4.712582 2.451884 0.000000 1.9316009 0.7496686 0.6121758 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 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= 4290 LenP2D= 15144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.61D-04 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 -480.218259549031 -480.264150111256 -0.045890562225 -480.414816283820 -0.150666172564 -480.425059807468 -0.010243523648 -480.428610414702 -0.003550607234 -480.429424976425 -0.000814561723 -480.429436725302 -0.000011748876 -480.429440187401 -0.000003462100 -480.429537623865 -0.000097436463 -480.429537714094 -0.000000090229 -480.429537745159 -0.000000031065 -480.429537842951 -0.000000097792 -480.429537846665 -0.000000003714 -480.429537846775 -0.000000000110 -480.429537846776 -0.000000000001 -480.429537846779 -0.000000000003 -480.429537847 16 4.787011720959e+02 -2.373879518621e+03 7.799038514008e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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. 1.97115368e+00 2.29990561e-01 -1.39651713e-03 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005052254 -0.022092347 -0.000054250 -0.001643982 -0.001668459 -0.000071965 0.057173980 -0.021976038 -0.000008253 0.005320906 -0.002115435 -0.001924875 0.005091567 -0.001937322 0.002062655 0.008420872 0.003795596 0.000158840 -0.028803240 -0.032097596 -0.000078123 -0.009152664 0.042074219 -0.000151231 -0.006837456 0.007187822 0.000140025 -0.008958227 0.008673988 -0.000028734 -0.005724602 0.015967318 -0.000023033 -0.002256584 0.002763524 0.001088516 -0.002046261 0.000436988 0.002596882 0.004800105 -0.000961202 0.001151128 -0.002212903 0.002771368 -0.001128352 0.004795826 -0.000948112 -0.001171804 -0.002029525 0.000358507 -0.002595919 -0.003161579 -0.002233312 -0.000148038 0.004017785 0.000328694 0.000002509 -0.003118444 -0.002202535 0.000088709 0.002733500 -0.004380555 0.000036374 0.005486624 0.003681141 0.000046662 -0.001593344 0.004689002 0.000011555 -0.006920672 0.001082997 -0.000000619 -0.018433935 -0.001198249 0.000001340 0.057173980 0.011143713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.441468584675 -480.441768660313 -0.000300075638 -480.441761271415 0.000007388899 -480.441770554394 -0.000009282980 -480.441846290706 -0.000075736311 -480.441846268870 0.000000021836 -480.441846443261 -0.000000174391 -480.441846508748 -0.000000065487 -480.441846513941 -0.000000005193 -480.441846514069 -0.000000000128 -480.441846514092 -0.000000000023 -480.441846514096 -0.000000000004 -480.441846514 12 4.779920942134e+02 -2.352599823904e+03 7.698105767451e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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 -18.923849 -14.294371 -10.114499 -10.113589 -10.104139 -10.102436 -10.102429 -10.058761 -10.056689 -10.053804 -10.048258 -1.106836 -1.090540 -0.927739 -0.845058 -0.839160 -0.836738 -0.818346 -0.763381 -0.705688 -0.697686 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22.361456 22.387674 22.404198 22.407426 22.438271 22.494377 22.548842 22.628468 31.322286 41.388156 29.116413 22.049805 15.956526 15.956399 15.955772 15.955793 15.956017 15.952979 15.954530 15.955577 15.954412 2.580532 1.802300 1.566903 1.444402 1.632407 1.434957 1.701909 1.546920 1.666722 1.536331 1.341414 1.258314 1.332141 1.488943 1.278695 1.412089 1.031165 1.156416 1.296201 1.283228 1.180196 1.153700 1.243927 1.254456 1.531800 1.524380 1.528506 2.120187 1.184753 1.717929 1.491160 1.605204 1.791314 1.622450 1.741451 1.746782 1.438864 1.689466 1.601540 1.333411 1.340852 1.123910 1.346147 1.133868 1.479323 1.263788 1.274509 1.706221 1.323187 1.691100 1.578594 1.383641 1.523681 1.233553 1.416162 1.600427 1.354257 1.552867 1.544526 1.385658 1.437568 1.343050 1.169285 1.806004 1.071264 1.217300 2.048811 1.421027 2.117149 1.998612 1.500548 1.919925 2.403621 1.553328 1.652354 1.857469 1.481989 1.998915 1.539350 2.132539 2.306707 3.288714 2.193285 1.902616 2.440198 2.448521 2.130290 2.513626 2.559363 2.538706 2.732167 2.934266 2.999831 3.090897 2.798673 2.920334 2.900650 2.896581 2.767873 2.797572 2.824899 2.645519 2.743760 2.775487 2.563499 2.830464 2.600044 2.664888 2.526999 2.507906 2.656815 2.671244 2.835393 2.933011 4.506302 5.025470 57.403659 57.387550 57.404232 57.397360 57.401092 57.405528 57.395268 57.397959 57.383422 80.067163 105.846031 4.779920942134D+02 PT581.400S 2017-04-22T04:47:23.000+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 N C C C C C C C C C H H H H H H H H H H H H H H -0.389662 -0.231767 0.668232 -0.565054 -0.565191 -0.610518 -0.510107 -0.398265 0.319091 -0.228682 -0.432282 0.272500 0.284341 0.262091 0.272999 0.262178 0.283974 0.281504 0.271492 0.281963 0.302177 0.261443 0.265121 0.258985 0.383436 1.00000 -10.10244 -10.10243 -10.05876 -10.05669 -10.05380 -10.04826 -1.10684 -1.09054 -0.92774 -0.84506 -0.83916 -0.83674 -0.81835 -0.76338 -0.70569 -0.69769 -0.66249 -0.62236 -0.61941 -0.60064 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-0.07348 0.02249 -0.00221 -0.00275 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 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 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 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 1.13229 0.85945 0.94916 0.89674 1.00995 1.14677 1.30426 0.21002 0.38910 0.51363 1.15946 0.83078 0.82498 0.83529 0.99393 0.99757 0.99242 0.22893 0.18546 0.18472 1.17443 0.81397 0.75979 0.33695 0.74205 0.94731 0.86199 -0.22808 -0.23048 0.23854 1.17432 0.81419 0.74013 0.71559 0.92759 0.94811 0.78886 0.17509 0.17728 0.09427 1.17432 0.81419 0.74013 0.71565 0.92802 0.94996 0.78657 0.17532 0.17855 0.09280 1.17429 0.81420 0.73861 0.72339 0.97410 0.70754 0.99021 0.22363 0.03951 0.20777 1.17427 0.81404 0.74535 0.58000 0.89994 0.94868 0.80381 0.06395 0.19521 0.24564 1.17430 0.81414 0.74779 0.52506 0.93294 0.90405 0.80433 0.17709 0.04825 0.24864 1.17446 0.81395 0.77747 0.32686 0.87348 0.86085 0.79250 -0.02183 -0.07782 0.18739 1.17443 0.81410 0.75935 0.54168 0.90653 0.95735 0.73559 -0.02542 0.12211 0.21558 1.17434 0.81412 0.74871 0.56309 0.94897 0.89469 0.78698 0.15744 0.04297 0.24444 0.50908 0.21655 0.50607 0.21211 0.50769 0.23282 0.50906 0.21643 0.50769 0.23281 0.50607 0.21215 0.50728 0.21328 0.50767 0.22620 0.50726 0.21321 0.50920 0.20270 0.51291 0.24068 0.51105 0.22978 0.50852 0.23145 0.47530 0.13755 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 H H H H H H H H H H H H H H -0.411374 -0.233556 0.583524 -0.555430 -0.555504 -0.593242 -0.470884 -0.376602 0.292682 -0.201301 -0.375758 0.274373 0.281826 0.259487 0.274506 0.259502 0.281789 0.279444 0.266131 0.279525 0.288102 0.246414 0.259165 0.260026 0.387157 1.00000 1.92561796e+00 1.63513161e-01 -1.27039772e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8944 0.4156 -0.0032 4.9120 -22.2620 -54.7013 -62.6492 -4.4037 -0.0006 -0.0235 24.2755 -8.1638 -16.1117 -4.4037 -0.0006 -0.0235 -43.0485 13.9263 -0.0072 4.6217 -5.8336 0.0435 11.0990 -3.0116 -0.0628 0.0227 -1058.4076 -546.0950 -208.5610 36.2284 -0.0110 -31.1654 0.3945 0.1634 0.7230 -332.4595 -292.5262 -143.1599 0.1441 0.2673 9.2948 0 -480.4418465 5.455E-9 2.104E-4 18.0482183,-6.069583,-11.9786353,-3.2740212,-0.0004685,-0.0174936 C01[X(C9H14N1O1)] 1.7167224 0.2318679 -0.0015458 @ -0.000443271 -0.000083426 -0.000000512 -0.000949741 0.000129897 -0.000000731 0.000467303 -0.000469068 0.000009283 0.000082772 0.000189655 0.000267004 0.000063289 0.000170179 -0.000268062 -0.000154922 -0.000283170 -0.000002708 0.000636706 0.000450583 0.000002549 -0.000091194 -0.000086259 0.000003473 0.000235617 -0.000045503 -0.000002723 0.000390399 0.000476695 -0.000003909 -0.000284313 -0.000449971 0.000002625 0.000024681 0.000043737 -0.000028334 0.000013899 -0.000016116 -0.000005431 -0.000079787 0.000008348 -0.000009701 0.000022608 0.000056222 0.000032918 -0.000076925 0.000010260 0.000010542 0.000013770 -0.000016468 0.000008278 0.000073212 -0.000018897 -0.000022551 -0.000057844 -0.000038290 0.000006525 0.000081291 -0.000020965 0.000020923 -0.000124775 -0.000036918 -0.000008892 0.000028162 -0.000011643 -0.000011082 -0.000038651 -0.000029562 -0.000001349 0.000057828 0.000115805 -0.000000702 0.000109887 -0.000045125 0.000002566 138.1024 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000015384 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 1 1 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9435.inp" -scrdir="/scratch/" chk=000015384-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 000015384 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 1 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 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 2 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| 0.000950 0.000210 0.007005 0.002184 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.413232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.3552957661 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 0 138.1024 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.915982 0.000000 3.658094 1.534853 0.000000 5.864668 1.535884 2.506522 0.000000 5.862649 1.535901 2.506445 2.512836 0.000000 4.977699 1.528407 2.552260 2.473592 2.473753 0.000000 2.367104 2.549754 1.404411 3.592396 3.590802 2.843117 0.000000 4.215732 2.528632 1.414324 3.032080 3.033700 3.854629 2.462168 0.000000 1.387808 3.845034 2.429335 4.752156 4.750846 4.261074 1.418798 2.830894 0.000000 3.736685 3.823992 2.427941 4.341660 4.342700 4.979241 2.825428 1.412014 2.434904 0.000000 2.478210 4.351772 2.817147 5.065126 5.064902 5.158497 2.463221 2.458908 1.415252 1.409221 0.000000 6.211448 2.165986 2.736279 1.097992 2.746151 3.435400 4.012434 2.706643 4.965551 3.990382 4.966411 0.000000 5.555180 2.154435 2.719074 1.099873 3.460451 2.713799 3.492338 3.333844 4.564139 4.438927 4.967887 1.794853 0.000000 6.788600 2.158816 3.458973 1.101251 2.734638 2.662762 4.486288 4.044437 5.738349 5.396648 6.127091 1.801184 1.808907 0.000000 6.209444 2.165911 2.736099 2.746060 1.097983 3.435459 4.010905 2.708352 4.964196 3.991416 4.966083 2.521262 3.744629 3.087176 0.000000 6.786848 2.158886 3.458955 2.734791 1.101255 2.662892 4.485018 4.045713 5.737272 5.397533 6.126932 3.087409 3.735620 2.493559 1.801293 0.000000 5.551435 2.154414 2.718847 3.460429 1.099885 2.714049 3.489436 3.336240 4.561694 4.440533 4.967368 3.744695 4.283969 3.735504 1.794846 1.808879 0.000000 4.662828 2.161417 2.802988 3.439202 2.699835 1.099320 2.768117 4.137064 4.105937 5.113467 5.118112 4.288564 3.722847 3.672315 3.719823 2.996914 2.474119 0.000000 6.071783 2.141121 3.482538 2.666479 2.667296 1.100423 3.934118 4.657644 5.352916 5.892588 6.195879 3.661292 3.048182 2.380875 3.661857 2.381766 3.049445 1.797390 0.000000 4.663239 2.161338 2.802240 2.700251 3.439299 1.099326 2.768336 4.135530 4.105705 5.111908 5.117090 3.720104 2.474425 2.997874 4.288512 3.672823 3.722666 1.806012 1.797523 0.000000 2.515389 2.825695 2.211726 3.916025 3.913682 2.496923 1.091092 3.473435 2.145934 3.914994 3.426520 4.573091 3.734096 4.637954 4.570992 4.635962 3.729825 2.248577 3.575991 2.250118 0.000000 5.309562 2.758674 2.205552 2.912485 2.915891 4.256964 3.463877 1.093836 3.924378 2.164784 3.437896 2.244388 3.437732 3.805205 2.248717 3.807897 3.442556 4.663956 4.858115 4.662031 4.401994 0.000000 4.637314 4.694196 3.419335 5.041174 5.042909 5.960835 3.919339 2.167189 3.426582 1.093915 2.168495 4.485009 5.184293 6.071387 4.486874 6.072884 5.187045 6.130089 6.814357 6.128215 5.008827 2.475144 0.000000 2.763864 5.447537 3.912970 6.121358 6.121136 6.223280 3.458480 3.448928 2.187930 2.177306 1.095832 5.967942 5.974059 7.195124 5.967618 7.194959 5.973539 6.134836 7.273569 6.133769 4.326218 4.334676 2.499802 0.000000 0.989961 5.771877 4.415441 6.668176 6.666331 5.938740 3.235018 4.735384 1.995175 3.977768 2.585082 6.913828 6.343499 7.637570 6.911950 7.635953 6.340074 5.626589 7.036555 5.626754 3.497579 5.812788 4.712582 2.451883 0.000000 C9H14NO(1+) 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 0 138.1024 AuxInfo=1/0/N:4,5,6,10,8,11,7,3,9,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:25ON4C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9316008 0.7496686 0.6121758 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= 4290 LenP2D= 15144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.61D-04 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 -480.234770667489 -480.265994517544 -0.031223850055 -480.424853907319 -0.158859389775 -480.435910618649 -0.011056711330 -480.440557575840 -0.004646957191 -480.441750773466 -0.001193197626 -480.441765273473 -0.000014500007 -480.441770353549 -0.000005080076 -480.441846816306 -0.000076462757 -480.441846838575 -0.000000022269 -480.441846947431 -0.000000108857 -480.441847027402 -0.000000079971 -480.441847032880 -0.000000005478 -480.441847032961 -0.000000000081 -480.441847032988 -0.000000000027 -480.441847032986 0.000000000002 -480.441847033 16 4.779920913765e+02 -2.352599795334e+03 7.698105611588e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348519. 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= 2.12D+02 8.57D+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= 4.45D+01 1.26D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.91D-01 6.19D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 4.43D-05 9.15D-04. 34 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 4.14D-09 9.13D-06. 5 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 1.73D-13 5.10D-08. 2 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.49D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.787 -2.036 107.647 0.002 -0.001 62.828 229.434 -16.171 223.578 0.002 0.000 94.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.700S 2017-04-22T04:51:31.000+02:00 -18.92385 -14.29437 -10.11450 -10.11359 -10.10414 -10.10244 -10.10243 -10.05876 -10.05669 -10.05380 -10.04826 -1.10684 -1.09054 -0.92774 -0.84506 -0.83916 -0.83674 -0.81835 -0.76338 -0.70569 -0.69769 -0.66249 -0.62236 -0.61941 -0.60064 -0.59037 -0.56195 -0.55057 -0.54535 -0.52999 -0.52217 -0.51751 -0.51565 -0.51166 -0.49868 -0.48260 -0.47315 -0.43635 -0.43251 -0.37955 -0.33957 -0.19081 -0.17661 -0.13563 -0.09466 -0.09074 -0.08458 -0.08120 -0.07158 -0.04643 -0.04000 -0.02665 -0.01790 -0.01348 -0.00788 -0.00392 0.00406 0.02198 0.03133 0.03549 0.04279 0.06425 0.06665 0.07948 0.09908 0.11146 0.11601 0.13325 0.13463 0.14011 0.15105 0.15123 0.15741 0.17109 0.17356 0.21076 0.21660 0.21892 0.22600 0.23698 0.24764 0.25071 0.26343 0.27161 0.29228 0.30293 0.32454 0.32873 0.36257 0.37276 0.39027 0.41180 0.47512 0.49457 0.50118 0.51553 0.52241 0.53917 0.57525 0.59246 0.59805 0.69857 0.70023 0.73433 0.76273 0.77389 0.78756 0.81046 0.84162 0.88114 0.88769 0.90676 0.92285 0.93587 0.96172 0.97795 0.98025 1.00032 1.01122 1.03785 1.06149 1.10523 1.12567 1.20794 1.33501 1.43181 1.60167 22.14743 22.36146 22.38767 22.40420 22.40743 22.43827 22.49438 22.54884 22.62847 31.32229 41.38816 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 H H H H H H H H H H H H H H -0.411375 -0.233547 0.583518 -0.555432 -0.555505 -0.593242 -0.470883 -0.376605 0.292684 -0.201301 -0.375760 0.274373 0.281826 0.259487 0.274505 0.259502 0.281789 0.279443 0.266131 0.279525 0.288102 0.246415 0.259165 0.260026 0.387157 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.024218 -0.233547 0.583518 0.260254 0.260292 0.231857 -0.182781 -0.130191 0.292684 0.057865 -0.115734 1.00000 -1.71719319e+00 2.28344142e-01 6.57904326e-05 1.32786961e+02 -2.03554132e+00 1.07646911e+02 2.16940109e-03 -8.17062135e-04 6.28284210e+01 -15.1671 -0.0012 -0.0010 -0.0009 9.4282 13.6286 43.9967 132.2464 179.0907 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 42.7681 132.2246 179.0258 209.5311 221.0727 254.5531 290.4421 326.8370 328.5970 356.9352 407.8698 409.1285 419.7451 466.4291 479.0956 520.2211 541.6412 617.5144 678.0065 687.9099 782.6256 796.8267 874.7735 883.5515 895.2590 921.6282 934.5835 980.4453 984.8828 1042.6533 1084.2426 1103.2632 1105.7003 1109.8212 1144.4836 1195.6033 1215.4236 1221.0535 1249.1012 1274.3730 1313.0045 1401.5615 1416.9452 1421.4325 1449.3160 1454.1726 1463.6871 1463.7508 1472.1311 1477.4037 1483.2243 1487.7456 1501.5786 1597.1319 1626.2541 3028.7217 3029.6440 3034.2353 3143.3133 3143.6459 3146.5956 3150.7628 3156.8048 3157.3853 3162.7778 3166.6304 3180.0576 3198.6493 3584.1534 3.4069 2.7443 1.0737 3.2612 4.2670 1.0948 3.1158 1.1009 2.7341 3.0460 2.5296 3.2390 1.1116 2.9801 3.3601 5.8257 3.2362 4.4166 6.0695 2.1517 1.4070 3.8979 1.6354 1.4175 4.3958 2.5210 2.7479 1.3338 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