Gaussian 09 GINC-KIMIK2124 CBGUSER 000066299 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,11,9,7,8,5,4,6,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s6;s7s8;s1s3s4;s1;s11;s2;s5;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12202.inp" -scrdir="/scratch/" chk=000066299.chk nprocshared=8 mem=31GB #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 000066299 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 4 4 5 5 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 10 11 6 13 10 5 7 10 6 14 8 9 15 9 16 17 12 18 19 20 21 22 23 24 25 1.3682 1.4316 1.361 1.4269 1.2381 1.3949 1.3949 1.4544 1.395 1.0874 1.3949 1.3948 1.0864 1.3949 1.0846 1.0862 1.5139 1.0955 1.0955 1.0936 1.0951 1.0949 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 5 5 7 4 4 6 2 2 5 4 4 9 6 6 9 7 7 8 1 1 3 1 1 1 12 12 18 11 11 11 20 20 21 2 2 2 23 23 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 13 7 10 10 6 14 14 5 8 8 9 15 15 9 16 16 8 17 17 3 4 4 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 116.861 117.0701 120.0028 120.0013 119.9959 119.9934 120.8565 119.1502 120.0062 119.9982 119.9956 120.0075 122.5675 117.425 120.011 123.844 116.1449 119.9897 119.9755 120.0348 123.9927 111.573 124.4342 109.0058 109.3833 109.3762 109.8338 109.8323 109.394 110.9579 110.5926 110.591 108.8547 108.8632 106.8681 111.5563 111.5568 107.1688 112.2747 106.9699 106.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 13 13 6 6 6 7 7 10 10 5 5 10 10 5 5 7 7 4 4 14 14 2 2 5 5 4 4 15 15 6 6 16 16 1 1 1 18 18 18 19 19 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 13 13 13 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 4 12 18 19 5 8 23 24 25 6 14 6 14 9 15 9 15 1 3 1 3 2 8 2 8 9 16 9 16 8 17 8 17 7 17 7 17 20 21 22 20 21 22 20 21 22 0.0093 -179.9396 179.9962 -59.8978 59.8963 179.9398 -0.0123 63.2521 -63.2085 -179.9716 -0.0047 -179.9866 179.9822 0.0003 0.0 179.9967 -179.9869 0.0097 179.9621 0.0135 -0.051 -179.9996 -179.9474 0.0047 0.0348 179.9869 179.9521 -0.0399 0.0 -179.992 0.0047 179.9946 -179.9921 -0.0022 -0.0047 -179.9946 179.9879 -0.002 -179.9949 -59.0912 59.0918 60.1774 -178.9189 -60.7359 -60.1767 60.7269 178.9099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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= 5253 NPrTT= 26874 LenC2= 4767 LenP2D= 16201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.34D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01273 0.01336 0.01369 0.01916 0.02113 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02165 0.02208 0.04665 0.05419 0.05674 0.05816 0.05925 0.09594 0.10646 0.10713 0.13570 0.13907 0.15067 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16053 0.16443 0.19254 0.21963 0.22212 0.23244 0.23619 0.24784 0.25002 0.25038 0.25241 0.26752 0.30504 0.32471 0.34162 0.34184 0.34202 0.34236 0.34249 0.34268 0.34456 0.34706 0.35153 0.35256 0.35274 0.35995 0.38849 0.41666 0.42406 0.43202 0.46372 0.46474 0.46842 0.50332 0.51283 0.55792 0.87376 RFO step: Lambda=-1.68704238D-06. 1 2 3 0.00193260 0.00000313 0.00000000 0.00000197 0.00000166 0.00000166 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.64418 2.82272 2.65102 2.76929 2.37440 2.66866 2.68647 2.82215 2.67232 2.06705 2.67985 2.65952 2.06414 2.67459 2.06715 2.07023 2.88184 2.08841 2.08841 2.08869 2.08499 2.08499 2.09300 2.09300 2.07756 2.01874 2.05278 2.10254 2.05084 2.12980 2.09122 2.09571 2.09626 2.01112 2.17406 2.09801 2.07905 2.08527 2.11886 2.08244 2.11308 2.08767 2.11311 2.09137 2.07870 2.13918 1.95631 2.18769 1.86318 1.89030 1.89024 1.96641 1.96642 1.88463 1.91547 1.93622 1.93625 1.89050 1.89049 1.89368 1.94377 1.94376 1.83232 1.91315 1.91465 1.91466 0.00233 3.13914 3.14140 -1.02004 1.01968 3.14150 -0.00010 1.07084 -1.07063 -3.14149 0.00014 -3.14156 -3.14145 0.00004 -0.00012 3.14156 3.14147 -0.00003 -3.13928 -0.00263 0.00231 3.13897 3.14149 -0.00009 0.00001 -3.14158 -3.14156 0.00003 0.00002 -3.14157 0.00005 -3.14154 3.14155 -0.00004 0.00000 3.14159 3.14159 0.00000 -3.14155 -1.05305 1.05312 1.06883 -3.12585 -1.01969 -1.06882 1.01969 3.12585 -0.00015 0.00002 -0.00031 -0.00019 0.00025 0.00013 0.00011 0.00019 0.00008 0.00007 0.00013 0.00027 0.00007 0.00023 0.00013 0.00001 0.00009 0.00004 0.00004 0.00004 0.00008 0.00008 0.00001 0.00001 0.00015 0.00011 0.00006 -0.00008 0.00000 0.00008 0.00013 -0.00003 -0.00010 0.00006 -0.00003 -0.00003 0.00001 0.00012 -0.00012 -0.00003 0.00009 -0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00003 0.00002 0.00003 0.00005 -0.00006 -0.00007 0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00013 0.00002 -0.00007 -0.00007 -0.00014 0.00015 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 0.00015 -0.00014 0.00015 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 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00001 -0.00029 -0.00146 -0.00055 -0.00093 0.00024 0.00016 0.00010 0.00024 0.00009 0.00012 0.00034 0.00041 0.00009 0.00019 0.00020 0.00004 0.00043 0.00018 0.00018 -0.00003 0.00016 0.00016 0.00015 0.00015 0.00020 0.00070 0.00055 -0.00010 -0.00012 0.00021 0.00024 -0.00010 -0.00014 0.00002 0.00011 -0.00014 -0.00003 0.00036 -0.00034 -0.00003 0.00014 -0.00011 0.00005 -0.00010 0.00005 0.00002 0.00006 -0.00009 0.00026 0.00053 0.00059 -0.00047 -0.00047 -0.00036 -0.00022 0.00014 0.00012 0.00013 0.00013 -0.00031 0.00028 0.00028 0.00002 -0.00007 -0.00026 -0.00026 -0.00223 0.00232 0.00008 -0.00002 0.00016 -0.00001 -0.00002 0.00017 -0.00014 0.00001 -0.00012 -0.00002 -0.00013 -0.00003 0.00011 0.00003 0.00012 0.00004 -0.00229 0.00241 -0.00230 0.00240 0.00006 0.00008 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 -0.00005 0.00003 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00007 -0.00014 -0.00059 -0.00048 -0.00069 0.00058 0.00069 0.00048 -0.00016 0.00090 -0.00025 0.00016 0.00004 0.00009 0.00005 0.00020 0.00003 0.00007 -0.00006 0.00020 0.00008 0.00026 0.00015 -0.00003 -0.00009 -0.00005 -0.00005 0.00012 0.00007 0.00007 -0.00011 -0.00011 0.00026 -0.00004 -0.00011 -0.00027 0.00017 0.00010 0.00031 0.00004 -0.00035 0.00039 -0.00029 -0.00009 0.00010 0.00047 -0.00057 -0.00003 0.00041 -0.00038 -0.00002 -0.00008 0.00009 -0.00002 0.00007 -0.00005 0.00005 0.00006 0.00007 -0.00028 -0.00028 0.00040 0.00039 -0.00009 -0.00009 0.00005 0.00006 -0.00031 -0.00021 -0.00020 0.00093 0.00020 -0.00036 -0.00036 -0.00010 0.00013 -0.00001 -0.00029 0.00026 0.00002 0.00003 -0.00006 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00010 0.00014 -0.00010 0.00014 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00026 -0.00026 0.00005 0.00031 -0.00021 -0.00005 0.00021 -0.00031 -0.00045 -0.00055 -0.00080 -0.00076 0.00028 0.00025 0.00015 0.00044 0.00012 0.00019 0.00028 0.00061 0.00017 0.00045 0.00035 0.00001 0.00034 0.00013 0.00013 0.00010 0.00022 0.00022 0.00004 0.00004 0.00046 0.00067 0.00044 -0.00037 0.00005 0.00031 0.00056 -0.00006 -0.00049 0.00041 -0.00018 -0.00023 0.00007 0.00084 -0.00090 -0.00006 0.00055 -0.00048 0.00003 -0.00018 0.00015 0.00001 0.00014 -0.00014 0.00031 0.00059 0.00066 -0.00074 -0.00075 0.00005 0.00016 0.00005 0.00003 0.00019 0.00019 -0.00062 0.00007 0.00008 0.00095 0.00013 -0.00062 -0.00062 -0.00233 0.00244 0.00007 -0.00031 0.00042 0.00001 0.00001 0.00011 -0.00017 -0.00003 -0.00013 -0.00002 -0.00014 -0.00003 0.00012 0.00003 0.00013 0.00004 -0.00239 0.00254 -0.00240 0.00253 0.00008 0.00008 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00005 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00032 -0.00040 -0.00054 -0.00017 -0.00090 0.00053 0.00090 0.00017 2.64373 2.82216 2.65022 2.76853 2.37468 2.66891 2.68663 2.82259 2.67244 2.06724 2.68013 2.66012 2.06431 2.67504 2.06750 2.07024 2.88218 2.08854 2.08854 2.08879 2.08521 2.08521 2.09304 2.09304 2.07802 2.01941 2.05322 2.10218 2.05090 2.13011 2.09178 2.09565 2.09576 2.01153 2.17388 2.09778 2.07912 2.08611 2.11795 2.08238 2.11363 2.08718 2.11314 2.09120 2.07885 2.13919 1.95645 2.18755 1.86349 1.89089 1.89090 1.96567 1.96567 1.88468 1.91563 1.93627 1.93628 1.89069 1.89068 1.89306 1.94384 1.94384 1.83327 1.91328 1.91403 1.91403 -0.00001 3.14158 3.14147 -1.02035 1.02010 3.14151 -0.00009 1.07095 -1.07080 -3.14152 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 3.14151 -0.00009 -0.00009 3.14150 3.14158 -0.00001 -0.00002 3.14158 -3.14158 0.00001 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -1.05272 1.05271 1.06829 -3.12603 -1.02059 -1.06829 1.02058 3.12602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000084 0.007448 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.211533e-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 3 4 4 4 5 5 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 10 11 6 13 10 5 7 10 6 14 8 9 15 9 16 17 12 18 19 20 21 22 23 24 25 1.3992 1.4937 1.4029 1.4654 1.2565 1.4122 1.4216 1.4934 1.4141 1.0938 1.4181 1.4074 1.0923 1.4153 1.0939 1.0955 1.525 1.1051 1.1051 1.1053 1.1033 1.1033 1.1076 1.1076 1.0994 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 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 10 6 5 5 7 4 4 6 2 2 5 4 4 9 6 6 9 7 7 8 1 1 3 1 1 1 12 12 18 11 11 11 20 20 21 2 2 2 23 23 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 13 7 10 10 6 14 14 5 8 8 9 15 15 9 16 16 8 17 17 3 4 4 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 115.6653 117.6157 120.4668 117.5047 122.0285 119.818 120.0753 120.1067 115.2286 124.5645 120.2069 119.1211 119.4773 121.4016 119.315 121.0705 119.6145 121.0722 119.827 119.1009 122.5662 112.0881 125.3452 106.7523 108.3063 108.3028 112.6672 112.6673 107.9816 109.7485 110.9375 110.9387 108.3176 108.3173 108.4999 111.3697 111.3694 104.9842 109.6152 109.7012 109.7017 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 10 10 10 13 13 6 6 6 7 7 10 10 5 5 10 10 5 5 7 7 4 4 14 14 2 2 5 5 4 4 15 15 6 6 16 16 1 1 1 18 18 18 19 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 13 13 13 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 3 4 12 18 19 5 8 23 24 25 6 14 6 14 9 15 9 15 1 3 1 3 2 8 2 8 9 16 9 16 8 17 8 17 7 17 7 17 20 21 22 20 21 22 20 21 0.1333 179.8593 179.9888 -58.444 58.4235 179.9948 -0.0057 61.3546 -61.3427 -179.9943 0.008 -179.9982 -179.9917 0.002 -0.0068 -180.0016 -180.0071 -0.0019 180.1323 -0.1507 0.1325 179.8495 179.9942 -0.0052 0.0005 180.001 -179.9981 0.0018 0.0013 -179.9988 0.0028 180.0029 179.9975 -0.0024 -0.0001 -180.0001 -180.0 -0.0001 180.0022 -60.3351 60.3392 61.2392 -179.0982 -58.4238 -61.239 58.4237 -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 = -0.0001|-DE/DX = 0.0002|-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 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 0 168.10519999999997 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1.09532 -1.52587 -0.26360 0.98478 -0.86784 1.05941 0.39646 -1.08616 -0.06466 0.11217 0.11602 -0.49030 -0.05448 -0.03737 -0.00498 -0.10714 -0.03596 0.01587 0.01123 0.02592 -0.05137 -0.05238 0.00200 -0.01355 -0.01356 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85936 0.94507 0.88001 0.99716 1.20107 1.26329 0.13999 0.38048 0.46210 1.13221 0.85947 0.93972 0.88007 0.96859 1.19423 1.31092 0.10957 0.37371 0.46895 1.13249 0.85920 0.97275 0.85263 1.31388 1.06141 1.01665 0.44523 0.21609 0.37770 1.17428 0.81384 0.75825 0.41616 0.91020 0.93659 0.80322 -0.08449 -0.20575 0.23354 1.17428 0.81398 0.74749 0.57045 0.91001 0.96706 0.77470 0.10067 0.21909 0.21720 1.17438 0.81398 0.77883 0.24757 0.84742 0.90845 0.81795 -0.10117 -0.05773 0.19553 1.17433 0.81400 0.75134 0.54949 0.95251 0.92692 0.75896 0.12846 0.07195 0.22875 1.17428 0.81408 0.75107 0.50979 0.95100 0.91711 0.79033 0.12228 0.07233 0.27989 1.17437 0.81405 0.75365 0.52625 0.92464 0.94747 0.75272 -0.05344 0.15445 0.24075 1.17451 0.81383 0.80565 0.18144 0.89137 0.85731 0.74678 0.06854 0.09861 0.16901 1.17433 0.81424 0.74960 0.56912 0.71188 0.92165 0.98638 0.00838 0.08927 0.19887 1.17419 0.81433 0.72690 0.67199 0.90537 0.89385 0.93808 0.17244 0.15825 0.22924 1.17427 0.81430 0.74882 0.67965 0.76773 0.92714 0.97323 0.10301 0.19378 0.18085 0.50934 0.19909 0.51564 0.21127 0.51995 0.22533 0.52071 0.24776 0.51774 0.25732 0.51777 0.25728 0.51186 0.27193 0.51273 0.25891 0.51281 0.25874 0.51652 0.25969 0.51653 0.25965 0.51607 0.23116 1.2122 3.3240 -0.0011 3.5381 -50.0571 -80.4791 -77.9342 1.5702 -0.0094 -0.0018 19.4331 -10.9890 -8.4441 1.5702 -0.0094 -0.0018 35.2816 18.6088 0.0001 13.3036 11.2184 -0.0190 -2.3146 -6.2800 -0.0025 0.0092 -3034.2837 -617.1009 -97.6248 47.0126 -0.1435 -1.6019 -0.0246 0.0284 0.0020 -758.4497 -642.0091 -125.7044 0.0363 0.0004 4.6389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,11,9,7,8,5,4,6,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s6;s7s8;s1s3s4;s1;s11;s2;s5;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053346 0.000000 2.330086 5.082502 0.000000 2.399940 3.686295 2.445418 0.000000 3.692739 2.378848 2.881481 1.412196 0.000000 4.845346 1.402858 4.294902 2.445426 1.414133 0.000000 2.775022 4.235993 3.717452 1.421620 2.459914 2.836187 0.000000 5.048154 2.497275 5.129368 2.829830 2.455351 1.418114 2.457621 0.000000 4.182229 3.762886 4.882882 2.439055 2.822586 2.445324 1.407356 1.415332 0.000000 1.399241 4.859922 1.256477 1.493415 2.484460 3.791923 2.550136 4.322453 3.824827 0.000000 1.493718 7.308114 2.737650 3.775468 4.930393 6.194629 4.268316 6.513842 5.675641 2.449397 0.000000 2.422803 8.476065 4.229415 4.811163 6.113518 7.252003 4.904752 7.323058 6.264190 3.722161 1.525002 0.000000 7.297536 1.465447 6.517025 4.897873 3.722019 2.453863 5.141128 2.889650 4.303960 6.195285 8.625349 9.705861 0.000000 4.050517 2.581018 2.559473 2.176927 1.093838 2.179007 3.450487 3.446653 3.916421 2.676880 5.050024 6.395583 4.043189 0.000000 2.414118 5.327472 4.024243 2.177693 3.443419 3.928374 1.092297 3.453521 2.185334 2.769132 3.822707 4.151870 6.214679 4.344357 0.000000 6.112241 2.787111 6.204558 3.923628 3.452531 2.192902 3.441599 1.093886 2.174830 5.416339 7.587584 8.343313 2.584720 4.359140 4.350210 0.000000 4.831422 4.659303 5.848973 3.434739 3.918077 3.434394 2.171294 2.170600 1.095516 4.716686 6.297542 6.660430 4.956288 5.011914 2.521435 2.488699 0.000000 2.118852 7.420676 2.674330 4.084024 5.089802 6.401635 4.741979 6.846669 6.121288 2.700670 1.105141 2.201353 8.776905 5.067696 4.415790 7.925740 6.807160 0.000000 2.118807 7.423509 2.675652 4.085360 5.091916 6.404173 4.743223 6.849100 6.123156 2.700465 1.105141 2.201354 8.779985 5.069756 4.416196 7.928376 6.808887 1.787948 0.000000 3.395318 9.415847 4.867528 5.793848 7.038869 8.238903 5.985707 8.383721 7.356417 4.582169 2.164804 1.105290 10.689059 7.212481 5.255743 9.416949 7.765684 2.550283 2.550283 0.000000 2.677757 8.561422 4.655890 4.909937 6.250045 7.293341 4.816476 7.239660 6.108653 4.002920 2.178417 1.103329 9.726058 6.632625 3.979871 8.218203 6.405747 3.114983 2.549733 1.790402 0.000000 2.677810 8.558979 4.655148 4.908841 6.248338 7.291125 4.815262 7.237371 6.106790 4.003076 2.178433 1.103329 9.723290 6.631067 3.979430 8.215669 6.403919 2.549751 3.114996 1.790399 1.790865 0.000000 7.495670 2.134735 6.907569 5.130193 4.093594 2.779682 5.194716 2.877598 4.230702 6.483329 8.863877 9.865212 1.107568 4.540907 6.225335 2.380816 4.750532 9.145762 8.970166 10.873603 9.760844 9.922735 0.000000 7.494895 2.134730 6.906829 5.130100 4.093484 2.779594 5.194600 2.877506 4.230598 6.483275 8.862517 9.863513 1.107567 4.540817 6.225228 2.380755 4.750436 8.965686 9.147442 10.871633 9.923885 9.756345 1.810256 0.000000 8.096150 2.046785 7.058446 5.717078 4.425303 3.327639 6.118704 3.961002 5.368915 6.903882 9.352918 10.518225 1.099399 4.506640 7.204931 3.678466 6.052036 9.440427 9.443623 11.462551 10.580693 10.577853 1.804541 1.804545 0.000000 2.2085762 0.3444073 0.2996693 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= 150 150 150 150 150 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 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= 5253 NPrTT= 26874 LenC2= 4745 LenP2D= 16030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.78D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.889828286753 -612.884730149758 0.005098136995 -613.039867876240 -0.155137726482 -613.031715377252 0.008152498988 -613.128386280145 -0.096670902893 -613.141636096857 -0.013249816712 -613.142366855340 -0.000730758483 -613.142578578836 -0.000211723496 -613.142585023227 -0.000006444391 -613.142602457255 -0.000017434028 -613.142602330827 0.000000126427 -613.142602688559 -0.000000357731 -613.142602702457 -0.000000013899 -613.142602729791 -0.000000027334 -613.142602732012 -0.000000002221 -613.142602732080 -0.000000000068 -613.142602732075 0.000000000005 -613.142602732072 0.000000000004 -613.142602732 18 6.111029475481e+02 -2.956111827155e+03 9.701062327421e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76919818e-01 1.30774725e+00 -4.29341070e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004278068 0.021187691 -0.000038023 0.004738055 -0.034372121 0.000033876 -0.009215328 -0.028392411 -0.000030337 0.005025185 0.005999761 -0.000031180 0.003551441 -0.018199129 0.000006268 -0.001495032 0.013782733 -0.000057094 -0.002706564 0.025479382 -0.000005702 0.000857116 0.023526634 0.000009904 -0.003404899 0.002197711 0.000003486 0.007103139 -0.000379182 0.000098396 -0.025750627 -0.007803345 -0.000017492 0.004659293 0.008555007 0.000112970 0.019650571 -0.005523923 0.000001979 -0.002272120 -0.004688017 -0.000000446 -0.006867596 -0.003281720 -0.000002163 0.007022059 -0.001855315 0.000005068 0.000677210 0.005914515 0.000001655 0.000129876 -0.007559515 -0.003420025 0.000124076 -0.007588776 0.003457778 -0.005723290 -0.003000837 -0.000000203 -0.000721320 0.002882424 0.005921636 -0.000716330 0.002969302 -0.006043775 0.000297839 0.008282982 0.003929990 0.000278758 0.008303584 -0.003949999 0.000480421 -0.006437435 0.000013434 0.034372121 0.009184357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.155887669216 -613.155967120584 -0.000079451368 -613.155962868372 0.000004252212 -613.155967990933 -0.000005122562 -613.156055418440 -0.000087427507 -613.156055071859 0.000000346581 -613.156055623643 -0.000000551784 -613.156055639790 -0.000000016147 -613.156055679442 -0.000000039652 -613.156055679729 -0.000000000286 -613.156055679873 -0.000000000145 -613.156055679887 -0.000000000014 -613.156055680 12 6.102092543979e+02 -2.927001601195e+03 9.562066135867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800087 -18.796874 -18.752862 -10.023058 -9.971730 -9.955108 -9.953972 -9.926634 -9.917069 -9.915994 -9.909744 -9.908306 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0.955731 0.967812 0.983178 1.024749 1.039868 1.044364 1.056618 1.065518 1.076926 1.081375 1.094227 1.104169 1.153551 1.198945 1.244378 1.266391 1.288094 1.358668 1.471398 1.673586 1.756743 1.778689 22.264306 22.483290 22.496324 22.509054 22.541823 22.600184 22.618694 22.654250 22.705575 22.773905 41.519178 41.552592 41.562025 29.115681 29.116504 29.117116 15.956221 15.956825 15.958316 15.959747 15.953884 15.954898 15.955615 15.953194 15.954593 15.956577 2.479901 2.537882 2.807505 1.554126 1.606847 1.635586 1.630357 1.647789 1.622372 1.558314 1.556552 1.659510 1.486618 1.434157 1.545116 1.120452 1.405468 1.159024 2.131572 1.268024 1.274171 1.479116 1.450062 1.280946 1.145869 1.476572 1.553274 1.237188 2.119018 2.087520 1.536108 2.246585 1.292886 2.454848 1.714121 1.811914 1.520922 2.018222 1.959298 2.190410 1.216969 1.190014 1.303009 1.124114 1.836177 1.177769 1.229741 1.525828 1.525302 1.156834 1.138271 1.652645 1.755800 1.473455 1.212796 1.551253 1.675403 1.470634 1.103181 1.620099 1.079257 1.681817 1.410668 1.444422 1.229079 1.755714 1.537572 2.050458 1.679126 1.283988 1.388981 1.352702 2.008476 1.651548 1.891323 1.950011 2.086654 1.413159 1.550162 2.074473 2.442583 2.613135 2.489639 1.489252 2.435422 1.489359 1.869989 1.897080 2.358926 2.276939 3.160297 2.411125 2.038847 2.258379 2.809679 2.690753 2.325353 2.561847 2.778213 2.490868 2.741739 2.991204 2.996559 2.790236 2.907911 2.828452 2.920220 3.037455 2.757051 2.994524 2.497342 2.852233 2.555928 2.468611 2.935536 2.640797 2.734610 2.676414 2.897759 2.730881 3.001887 2.663677 2.760414 2.836675 2.964795 5.055168 5.403344 5.389831 57.410139 57.409668 57.404016 57.391025 57.405219 57.402133 57.383620 57.390308 57.397717 57.381963 105.849083 105.841766 105.840333 6.102092543979D+02 PT691.500S 2017-05-31T00:04:17.000+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 O O C C C C C C C C C C H H H H H H H H H H H H -0.260804 -0.237436 -0.248018 0.244161 -0.494927 0.374796 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0.00014 0.00045 -0.00055 0.00164 0.00041 0.00017 -0.00001 -0.00108 -0.00709 -0.00393 -0.00504 0.00074 -0.00165 -0.00177 0.01719 -0.00164 -0.00855 0.02264 0.02030 -0.02049 0.00802 -0.00795 -0.00013 -0.04764 -0.00001 0.05343 0.01836 -0.00278 0.16311 -0.01615 0.03180 0.00000 0.02954 0.03989 0.00001 0.04296 0.08663 0.00027 0.00002 0.00000 0.00394 0.00001 0.00008 0.00001 0.00028 -0.03996 0.11233 -0.31474 -0.40244 -0.62086 0.06202 -0.00060 0.28384 0.99099 -0.89895 -0.00781 -0.00173 0.00316 0.52836 -0.41560 0.85754 0.00442 0.08171 0.40424 0.74772 -0.00010 -0.33457 0.00056 0.18767 0.04740 -0.00042 -0.00175 -0.10897 -0.70253 0.22109 0.51525 0.01402 -0.81246 -0.00855 0.24293 0.74248 -0.43316 0.68828 -0.03650 0.00209 0.00123 -0.90630 0.45814 -0.61914 0.75388 0.01416 0.16159 0.00194 0.58884 -0.34451 0.33414 -0.76278 -0.17143 -0.36752 0.13013 -0.02757 -0.36772 -0.01176 -0.31846 -0.28720 0.00117 -0.01706 0.05728 -1.34218 -0.00973 -0.96389 -0.33448 0.32796 -0.20212 0.14464 0.11003 -0.42930 -0.00279 0.96114 -0.81864 -0.00157 0.46056 -0.00339 0.16274 -2.14420 0.26456 0.81825 -0.79364 -0.73902 0.39499 -0.78741 -0.00442 0.10047 0.08979 -0.32079 -0.03762 -0.03865 -0.00081 -0.10966 -0.04129 0.02104 0.01116 0.02767 -0.04400 -0.04535 0.00191 -0.00796 0.00442 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85927 0.95018 0.90340 0.97489 1.18156 1.25711 0.16685 0.39037 0.47145 1.13234 0.85935 0.94622 0.90196 0.95489 1.16116 1.31146 0.13861 0.38096 0.47954 1.13253 0.85916 0.97484 0.86009 1.30747 1.04950 1.01880 0.44878 0.22129 0.38467 1.17435 0.81391 0.75502 0.45816 0.89146 0.92332 0.79410 -0.08378 -0.21239 0.23929 1.17433 0.81398 0.74910 0.58907 0.90162 0.96215 0.76224 0.09624 0.20602 0.22083 1.17447 0.81401 0.77696 0.30657 0.83506 0.88890 0.80624 -0.09011 -0.06854 0.20510 1.17437 0.81405 0.75104 0.56480 0.94557 0.91282 0.75720 0.12591 0.08093 0.23310 1.17434 0.81414 0.74960 0.52884 0.94067 0.90014 0.78843 0.12376 0.05596 0.28016 1.17441 0.81411 0.75422 0.53098 0.91155 0.94087 0.75296 -0.06110 0.14319 0.24478 1.17461 0.81385 0.80474 0.23771 0.87026 0.84797 0.73100 0.06383 0.08950 0.17541 1.17444 0.81422 0.75064 0.59803 0.69311 0.90216 0.97863 0.02092 0.09033 0.19925 1.17422 0.81436 0.72606 0.68228 0.89568 0.88950 0.93517 0.16839 0.15862 0.23081 1.17435 0.81432 0.74841 0.68771 0.72767 0.94329 0.96405 0.08530 0.20565 0.18597 0.50570 0.20335 0.51192 0.21790 0.51543 0.24019 0.51565 0.25769 0.51281 0.25759 0.51283 0.25762 0.50738 0.28056 0.50888 0.26157 0.50888 0.26156 0.51161 0.26715 0.51161 0.26715 0.51281 0.23919 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.287486 -0.266483 -0.257136 0.246560 -0.475584 0.351342 -0.359781 -0.356027 -0.205981 0.191122 -0.221722 -0.675094 -0.536717 0.290953 0.270179 0.244380 0.226661 0.229603 0.229548 0.212061 0.229556 0.229565 0.221239 0.221240 0.248002 0.00000 4.73542302e-01 1.20412766e+00 -1.30053845e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2036 3.0606 -0.0033 3.2888 -47.7621 -79.8260 -78.5801 1.6980 -0.0103 0.0008 20.9606 -11.1032 -9.8574 1.6980 -0.0103 0.0008 36.1780 10.2944 -0.1446 13.2145 2.3818 -0.1302 -3.4458 -9.2884 -0.0554 -0.0064 -3100.3950 -640.9102 -99.0844 30.6266 0.1058 -2.9916 0.0678 0.3233 0.0110 -771.0834 -668.5014 -132.6962 0.0326 0.1131 2.5266 0 -613.1560557 8.786E-9 1.487E-4 15.5836898,-8.254982,-7.3287078,1.2624402,-0.0076884,0.0005704 C01 [X(C10H12O3)] 0.4735423 1.2041277 -0.0013005 @ 0.000115543 -0.000144674 0.000162120 -0.000057375 0.000380404 -0.000002413 -0.000015801 -0.000251306 0.000224028 -0.000026002 -0.000011665 0.000158315 0.000009280 0.000145721 0.000026064 0.000282743 -0.000440862 -0.000014511 -0.000210699 -0.000185295 0.000027191 0.000142980 -0.000145851 0.000001902 0.000070138 0.000290220 -0.000013395 -0.000231383 0.000291883 -0.000583057 0.000200461 -0.000025706 0.000016915 -0.000103720 -0.000126087 0.000001905 -0.000372634 -0.000020710 0.000001244 0.000026385 -0.000070502 0.000000060 0.000009612 0.000133293 -0.000000509 0.000083135 0.000122582 0.000001806 -0.000019040 0.000012172 -0.000001566 -0.000058385 0.000003743 -0.000043565 -0.000077069 0.000003197 0.000039221 -0.000041967 -0.000013697 -0.000000897 0.000023454 0.000088637 0.000032368 0.000027150 0.000085660 -0.000032573 0.000025051 -0.000030495 0.000029992 0.000026844 -0.000031316 -0.000030439 0.000171299 -0.000059348 -0.000000206 168.10519999999997 AuxInfo=1/0/N:12,13,11,9,7,8,5,4,6,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s6;s7s8;s1s3s4;s1;s11;s2;s5;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000066299 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,11,9,7,8,5,4,6,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s6;s7s8;s1s3s4;s1;s11;s2;s5;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23631.inp" -scrdir="/scratch/" chk=000066299-Freq.chk nprocshared=8 mem=31GB #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 000066299 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000583 0.000149 0.007285 0.002458 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.490468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.4297157517 154 360 154 48 48 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,11,9,7,8,5,4,6,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s6;s7s8;s1s3s4;s1;s11;s2;s5;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053346 0.000000 2.330086 5.082502 0.000000 2.399940 3.686295 2.445417 0.000000 3.692738 2.378849 2.881480 1.412196 0.000000 4.845345 1.402858 4.294902 2.445425 1.414133 0.000000 2.775021 4.235993 3.717451 1.421621 2.459913 2.836187 0.000000 5.048153 2.497274 5.129367 2.829830 2.455351 1.418113 2.457621 0.000000 4.182228 3.762885 4.882881 2.439055 2.822585 2.445324 1.407356 1.415332 0.000000 1.399242 4.859922 1.256476 1.493415 2.484459 3.791923 2.550136 4.322453 3.824827 0.000000 1.493718 7.308114 2.737650 3.775468 4.930393 6.194629 4.268315 6.513842 5.675640 2.449397 0.000000 2.422804 8.476066 4.229416 4.811163 6.113518 7.252003 4.904752 7.323058 6.264189 3.722162 1.525002 0.000000 7.297536 1.465446 6.517024 4.897873 3.722020 2.453863 5.141128 2.889650 4.303960 6.195285 8.625348 9.705861 0.000000 4.050517 2.581018 2.559472 2.176927 1.093838 2.179007 3.450487 3.446653 3.916421 2.676880 5.050024 6.395584 4.043189 0.000000 2.414118 5.327472 4.024243 2.177693 3.443418 3.928374 1.092296 3.453521 2.185333 2.769133 3.822707 4.151871 6.214679 4.344358 0.000000 6.112241 2.787111 6.204558 3.923628 3.452531 2.192902 3.441599 1.093887 2.174830 5.416339 7.587584 8.343313 2.584720 4.359140 4.350210 0.000000 4.831422 4.659302 5.848972 3.434739 3.918076 3.434393 2.171294 2.170600 1.095516 4.716687 6.297542 6.660430 4.956288 5.011914 2.521435 2.488698 0.000000 2.118853 7.420677 2.674330 4.084024 5.089801 6.401634 4.741979 6.846669 6.121287 2.700670 1.105142 2.201354 8.776905 5.067696 4.415790 7.925740 6.807161 0.000000 2.118807 7.423509 2.675652 4.085360 5.091916 6.404173 4.743223 6.849100 6.123156 2.700465 1.105141 2.201354 8.779985 5.069756 4.416197 7.928377 6.808887 1.787948 0.000000 3.395319 9.415848 4.867528 5.793848 7.038868 8.238903 5.985707 8.383721 7.356416 4.582169 2.164804 1.105290 10.689059 7.212482 5.255744 9.416949 7.765685 2.550284 2.550283 0.000000 2.677757 8.561422 4.655889 4.909937 6.250044 7.293341 4.816476 7.239660 6.108653 4.002920 2.178416 1.103329 9.726057 6.632625 3.979872 8.218202 6.405747 3.114984 2.549733 1.790402 0.000000 2.677811 8.558980 4.655148 4.908841 6.248337 7.291125 4.815262 7.237371 6.106789 4.003077 2.178433 1.103330 9.723290 6.631067 3.979431 8.215669 6.403919 2.549752 3.114996 1.790399 1.790866 0.000000 7.495670 2.134734 6.907568 5.130193 4.093595 2.779683 5.194717 2.877598 4.230703 6.483329 8.863877 9.865212 1.107568 4.540907 6.225335 2.380816 4.750531 9.145763 8.970166 10.873604 9.760844 9.922736 0.000000 7.494895 2.134730 6.906829 5.130101 4.093485 2.779595 5.194601 2.877506 4.230599 6.483275 8.862517 9.863513 1.107567 4.540817 6.225228 2.380756 4.750437 8.965686 9.147442 10.871633 9.923885 9.756345 1.810256 0.000000 8.096150 2.046784 7.058446 5.717078 4.425304 3.327639 6.118704 3.961002 5.368915 6.903882 9.352918 10.518226 1.099399 4.506640 7.204931 3.678467 6.052036 9.440426 9.443624 11.462551 10.580693 10.577853 1.804541 1.804545 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,11,9,7,8,5,4,6,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s6;s7s8;s1s3s4;s1;s11;s2;s5;s7;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2085767 0.3444073 0.2996694 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= 5253 NPrTT= 26874 LenC2= 4745 LenP2D= 16030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.78D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.912867999278 -612.877931098787 0.034936900491 -613.044784529030 -0.166853430243 -613.029763080405 0.015021448625 -613.133517982957 -0.103754902552 -613.154965680233 -0.021447697276 -613.155644329031 -0.000678648798 -613.155961746671 -0.000317417641 -613.155973792016 -0.000012045345 -613.156054161252 -0.000080369236 -613.156053744500 0.000000416752 -613.156054452003 -0.000000707503 -613.156054456365 -0.000000004361 -613.156054483524 -0.000000027160 -613.156054487427 -0.000000003903 -613.156054487528 -0.000000000101 -613.156054487536 -0.000000000008 -613.156054487536 0.000000000000 -613.156054488 18 6.102092571183e+02 -2.927001688801e+03 9.562066614435e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 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= 11935 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097406. 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= 11935 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= 6.52D-15 1.28D-09 XBig12= 3.02D+02 1.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.20D+02 2.76D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 7.37D-01 1.02D-01. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 3.08D-04 2.01D-03. 51 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 3.58D-08 2.01D-05. 9 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 3.99D-12 3.16D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 7.86D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.806 0.267 121.104 -0.027 -0.005 62.430 285.554 3.499 270.406 -0.080 -0.043 94.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT634.900S 2017-05-31T00:05:54.000+02:00 -18.80009 -18.79687 -18.75286 -10.02306 -9.97173 -9.95511 -9.95397 -9.92663 -9.91707 -9.91599 -9.90974 -9.90831 -9.89480 -1.00037 -0.97275 -0.92239 -0.78561 -0.71269 -0.69323 -0.68712 -0.63718 -0.60009 -0.55557 -0.54764 -0.50885 -0.48701 -0.44116 -0.43626 -0.43243 -0.42905 -0.41709 -0.39441 -0.38677 -0.37673 -0.37569 -0.35623 -0.34904 -0.34027 -0.32984 -0.32859 -0.31747 -0.29737 -0.28393 -0.28124 -0.25149 -0.23509 -0.22284 -0.20004 -0.08150 -0.03655 0.01073 0.03880 0.05933 0.08595 0.09121 0.09745 0.10798 0.10921 0.13190 0.14591 0.15433 0.16397 0.16419 0.16467 0.16806 0.18013 0.18598 0.19087 0.19799 0.20792 0.22537 0.22705 0.23720 0.25025 0.25698 0.26470 0.27132 0.28689 0.28777 0.29491 0.29906 0.30543 0.32564 0.32677 0.34584 0.34917 0.35246 0.37464 0.37793 0.38716 0.39075 0.40265 0.41310 0.41709 0.43733 0.46439 0.47176 0.47953 0.48363 0.49877 0.51658 0.54554 0.59877 0.60590 0.63543 0.64605 0.68151 0.70870 0.72298 0.76728 0.76946 0.78100 0.80863 0.84319 0.84507 0.86734 0.88205 0.90682 0.92323 0.95573 0.96781 0.98318 1.02475 1.03987 1.04436 1.05662 1.06552 1.07693 1.08137 1.09423 1.10417 1.15355 1.19895 1.24438 1.26639 1.28809 1.35867 1.47140 1.67359 1.75674 1.77869 22.26431 22.48329 22.49632 22.50905 22.54182 22.60018 22.61869 22.65425 22.70558 22.77391 41.51918 41.55259 41.56203 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.287489 -0.266483 -0.257138 0.246550 -0.475587 0.351367 -0.359772 -0.356044 -0.205980 0.191132 -0.221729 -0.675082 -0.536727 0.290954 0.270174 0.244379 0.226659 0.229604 0.229549 0.212058 0.229554 0.229563 0.221242 0.221242 0.248003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.287489 -0.266483 -0.257138 0.246550 -0.184633 0.351367 -0.089598 -0.111665 0.020680 0.191132 0.237424 -0.003907 0.153760 0.00000 -4.63332184e-01 1.20810477e+00 1.04909225e-03 1.82805583e+02 2.66598512e-01 1.21103846e+02 -2.74490734e-02 -5.20572259e-03 6.24298811e+01 -35.4310 -1.2878 -0.0004 0.0004 0.0005 5.3662 16.0615 57.1415 84.1973 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 -26.7279 56.7095 84.1935 89.9770 107.8572 187.8374 192.5202 208.6993 252.4842 269.0735 269.3401 291.9339 364.7387 417.3584 435.8761 511.2822 539.2227 546.1095 654.4357 683.4416 728.3480 754.7154 794.6229 802.1741 809.5834 881.2119 898.8408 932.8026 981.4818 982.1899 1001.0894 1026.3194 1076.1242 1092.3784 1112.0067 1112.2130 1135.8782 1154.2354 1170.2381 1198.2365 1246.9762 1256.1879 1287.3112 1356.7562 1396.4878 1397.3326 1431.3807 1446.7209 1463.0952 1468.5611 1471.3130 1473.0213 1474.6337 1486.2815 1582.5993 1619.3940 1620.7672 2959.6546 2995.2733 3008.8826 3047.2435 3066.7410 3091.9015 3107.1691 3129.4557 3138.9503 3166.5583 3173.4233 3188.1418 2.5271 3.7214 4.1139 3.8780 2.8448 2.4182 4.5225 1.9278 1.3904 3.5328 1.6489 5.2526 3.9959 6.0115 3.2659 5.3897 4.8994 4.6891 7.3975 2.5982 3.3896 7.7029 1.1224 1.5782 3.9281 4.9254 1.4098 1.4969 5.7841 1.3314 5.6208 2.4278 2.5176 1.6498 1.2599 2.2398 1.4718 1.4398 1.4125 1.8056 1.1326 3.9697 1.3449 1.4087 1.5229 4.1081 1.4508 2.0722 1.0408 1.0497 2.3540 1.0630 1.0961 1.0746 6.6727 7.9749 8.7073 1.0332 1.0356 1.0580 1.1040 1.1065 1.0985 1.1026 1.0991 1.0877 1.0933 1.0922 1.0959 0.0011 0.0071 0.0172 0.0185 0.0195 0.0503 0.0988 0.0495 0.0522 0.1507 0.0705 0.2638 0.3132 0.6169 0.3656 0.8301 0.8393 0.8239 1.8667 0.7150 1.0594 2.5851 0.4176 0.5984 1.5169 2.2535 0.6711 0.7674 3.2828 0.7567 3.3189 1.5067 1.7178 1.1599 0.9179 1.6324 1.1188 1.1301 1.1397 1.5274 1.0376 3.6907 1.3132 1.5278 1.7498 4.7259 1.7513 2.5554 1.3128 1.3339 3.0024 1.3589 1.4044 1.3986 9.8468 12.3219 13.4764 5.3321 5.4744 5.6435 6.0397 6.1315 6.1871 6.2718 6.3420 6.3142 6.4593 6.4803 6.5631 0.0057 4.6855 4.2371 2.1337 0.0020 1.8592 0.5542 1.6947 1.7899 5.6789 0.6134 7.0477 11.8720 0.2758 0.6051 3.4970 5.4297 4.5443 1.1623 7.5641 56.8069 9.7958 0.0068 35.5192 10.9083 29.0509 0.3692 22.5292 5.6129 0.7590 146.8810 114.3815 162.1092 11.6290 0.2444 3.6936 5.5795 14.6003 26.4108 10.6095 0.0030 540.0167 0.4632 5.0049 23.0915 6.5520 50.6031 71.3375 12.0973 13.5992 30.5286 7.4669 8.0236 11.9207 100.9567 88.6773 91.5242 64.7088 22.2743 20.8184 49.2981 8.6891 31.9800 45.5773 24.4561 9.5584 13.3850 2.7226 5.3779 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 -0.27 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 0.13 0.08 0.23 0.25 -0.08 -0.23 0.25 0.00 0.00 -0.25 -0.07 -0.23 -0.43 0.07 0.23 -0.43 0.02 0.04 -0.08 -0.02 -0.04 -0.08 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.26 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 0.10 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