Gaussian 09 GINC-KIMIK2068 CBGUSER 000055431 EM64L-G09RevD.01 25-May-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 230.15469999999988 0 1 AuxInfo=1/0/N:13,15,18,17,9,12,16,8,6,5,11,10,7,14,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;;s5s8;s2s8;s6;s7s10;s6;s1s3s11;s8;s4s11;s2s15;s4s13;s9;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6652.inp" -scrdir="/scratch/" chk=000055431.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 000055431 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 13 13 15 15 16 17 18 7 14 10 17 14 16 18 6 7 9 11 13 12 9 10 15 19 12 14 16 20 18 21 17 22 23 24 25 1.4174 1.388 1.3625 1.3586 1.224 1.3488 1.347 1.4692 1.4009 1.4111 1.4004 1.4025 1.4018 1.4113 1.3888 1.4202 1.0853 1.389 1.4776 1.3937 1.0831 1.3893 1.0846 1.3756 1.0808 1.0857 1.0801 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 10 16 6 6 7 5 5 11 1 1 5 9 9 10 5 5 8 2 2 8 6 6 14 7 7 10 6 6 18 1 1 3 8 8 17 4 4 11 2 2 15 4 4 13 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 17 18 7 9 9 11 13 13 5 12 12 10 15 15 8 19 19 8 12 12 14 16 16 10 20 20 18 21 21 3 11 11 17 22 22 11 23 23 15 24 24 13 25 25 123.7378 106.8438 116.0099 118.5542 124.0281 117.4176 119.4216 123.6326 116.9459 120.5207 115.1756 124.3037 118.6557 135.5788 105.7656 120.2846 121.7357 117.9798 110.3152 125.7505 123.9343 121.7696 119.401 118.8294 115.4042 122.4659 122.13 119.4142 122.4481 118.1376 121.7742 115.9962 122.2296 106.3645 127.5684 126.067 124.0167 114.0708 121.9125 110.7109 115.5785 133.7106 124.2123 115.1963 120.5915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 7 7 17 17 10 10 18 18 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 11 11 1 1 5 5 10 10 15 15 9 9 15 15 9 9 10 10 2 2 8 8 6 6 16 16 6 6 14 14 6 6 21 21 8 8 22 22 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 7 7 14 14 10 10 17 17 16 16 18 18 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 5 12 3 11 8 12 15 24 11 23 13 25 11 13 11 13 1 12 1 12 8 19 8 19 14 16 14 16 18 21 18 21 10 20 10 20 5 19 5 19 2 12 2 12 17 22 17 22 7 20 7 20 1 3 1 3 4 23 4 23 4 25 4 25 2 24 2 24 0.0213 -179.9768 -179.9993 -0.0518 -0.0113 179.9982 0.0144 -179.9957 -0.0064 -179.9944 0.0006 -179.9982 -0.0045 179.9718 -179.9763 0.0 0.0091 -179.9929 179.9828 -0.0192 179.9808 -0.0177 0.0087 -179.9898 -0.0285 179.9575 179.9936 -0.0203 -179.9617 0.0241 0.0151 -179.9991 -179.9866 0.0036 0.0153 -179.9944 0.0043 -179.9972 179.9997 -0.0017 -179.9991 -0.0084 0.0042 179.9948 -179.9913 0.0021 0.0045 179.998 179.9883 -0.002 -0.0009 -179.9912 0.0554 -179.9974 -179.9307 0.0165 0.0168 -179.9961 -179.9968 -0.0097 -0.0055 179.9933 -179.9919 0.0069 -0.0118 -179.9992 179.9946 0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39739 LenC2= 6748 LenP2D= 23060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01268 0.01399 0.01636 0.01718 0.01764 0.01859 0.01941 0.01945 0.01961 0.01972 0.02040 0.02075 0.02137 0.02140 0.02162 0.02181 0.02190 0.02233 0.02263 0.02278 0.02333 0.02372 0.13356 0.16000 0.16000 0.16000 0.16002 0.16090 0.16280 0.19481 0.22511 0.22680 0.23268 0.23524 0.24125 0.24695 0.24988 0.25000 0.25017 0.25072 0.27493 0.29750 0.35061 0.35327 0.35365 0.35438 0.35515 0.35642 0.35910 0.35991 0.36473 0.38830 0.40774 0.40933 0.41352 0.42553 0.43342 0.43818 0.44270 0.44968 0.45861 0.47045 0.47416 0.49601 0.50834 0.51880 0.54518 0.54924 0.95415 RFO step: Lambda=-1.99569922D-05. 1 2 3 0.00181169 0.00000888 0.00000000 0.00001010 0.00000597 0.00000597 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66458 2.70292 2.65842 2.68870 2.35431 2.56753 2.59756 2.77578 2.71512 2.68205 2.70262 2.68849 2.66131 2.66059 2.70686 2.75384 2.06672 2.63890 2.79338 2.68702 2.06264 2.65720 2.06613 2.60103 2.05605 2.06920 2.05373 2.07070 2.13819 1.84079 2.03083 2.05459 2.15492 2.07368 2.08494 2.16507 2.03318 2.12997 2.00342 2.14980 2.07298 2.35961 1.85059 2.08767 2.09868 2.09684 1.91943 2.19942 2.16434 2.13325 2.08745 2.06248 2.01791 2.10639 2.15889 2.08939 2.11621 2.07759 2.04968 2.02543 2.20807 1.86436 2.22195 2.19687 2.15890 2.04593 2.07836 1.94961 2.00431 2.32927 2.16663 2.01489 2.10167 -0.00054 3.14097 3.13930 0.00133 -0.00003 3.14154 -0.00001 -3.14158 0.00006 3.14136 0.00004 3.14153 0.00029 -3.14112 3.14156 0.00015 -0.00032 3.14137 3.14158 0.00008 -3.14138 0.00020 -0.00011 3.14146 0.00056 -3.14117 -3.14120 0.00026 3.14124 -0.00020 -0.00017 3.14157 -3.14150 0.00006 0.00001 3.14156 0.00006 -3.14152 -3.14158 0.00003 -3.14158 0.00004 0.00004 -3.14152 3.14159 0.00002 -0.00005 3.14157 3.14155 0.00000 -0.00007 3.14157 -0.00135 -3.13895 3.14038 0.00278 -0.00021 -3.14151 3.14125 -0.00005 0.00003 -3.14146 3.14148 -0.00001 0.00003 -3.14158 -3.14158 -0.00001 -0.00069 0.00188 -0.00099 -0.00015 -0.00208 -0.00072 -0.00010 0.00010 -0.00044 0.00015 -0.00039 0.00001 0.00027 0.00019 -0.00069 -0.00068 -0.00009 -0.00019 -0.00013 0.00015 -0.00009 -0.00049 -0.00013 0.00032 -0.00006 -0.00008 -0.00014 -0.00015 0.00002 -0.00001 0.00007 0.00021 -0.00008 -0.00014 0.00014 -0.00009 -0.00004 -0.00003 0.00004 -0.00001 0.00002 -0.00017 0.00014 0.00003 0.00013 -0.00017 0.00026 -0.00029 0.00003 0.00006 -0.00011 0.00005 0.00006 0.00009 -0.00015 0.00007 0.00005 -0.00012 0.00005 -0.00041 0.00036 -0.00019 -0.00001 0.00021 0.00008 -0.00035 0.00027 -0.00021 -0.00022 0.00043 -0.00006 -0.00006 0.00012 0.00002 0.00003 0.00011 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -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 0.00008 -0.00012 0.00007 -0.00013 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00269 0.00100 0.00203 -0.00003 -0.00048 0.00045 -0.00086 -0.00001 0.00022 -0.00003 0.00023 0.00042 -0.00067 -0.00033 0.00017 -0.00004 -0.00049 -0.00166 0.00027 0.00000 -0.00070 -0.00001 -0.00103 0.00004 0.00001 -0.00002 -0.00008 -0.00065 -0.00058 -0.00016 -0.00016 -0.00003 0.00018 0.00020 0.00011 -0.00030 0.00049 0.00027 -0.00076 -0.00010 0.00000 0.00010 0.00017 -0.00063 0.00047 0.00010 -0.00020 0.00009 0.00039 -0.00007 -0.00032 0.00041 -0.00084 0.00042 0.00037 -0.00027 -0.00010 -0.00113 -0.00027 0.00139 0.00057 -0.00047 -0.00010 0.00023 0.00066 -0.00089 -0.00020 -0.00090 0.00110 -0.00007 0.00000 0.00007 -0.00012 -0.00014 -0.00036 0.00029 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00006 0.00009 0.00001 0.00004 -0.00006 -0.00005 -0.00001 0.00000 0.00004 0.00004 -0.00001 -0.00002 0.00011 0.00008 0.00009 0.00005 -0.00006 -0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00028 0.00043 -0.00025 0.00046 -0.00004 0.00001 -0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00158 0.00426 -0.00193 -0.00007 -0.00219 -0.00134 -0.00013 0.00046 -0.00075 0.00042 -0.00068 0.00013 0.00065 0.00059 -0.00133 -0.00145 -0.00020 -0.00033 -0.00005 0.00058 -0.00020 -0.00075 -0.00032 0.00110 -0.00014 -0.00014 -0.00034 -0.00035 0.00051 -0.00035 0.00003 0.00043 -0.00008 -0.00035 0.00030 -0.00014 -0.00016 -0.00024 0.00016 0.00009 0.00016 -0.00047 0.00031 0.00000 0.00091 -0.00091 0.00082 -0.00084 0.00002 0.00029 -0.00037 0.00008 0.00009 0.00070 -0.00079 0.00033 0.00024 -0.00057 -0.00005 -0.00128 0.00138 -0.00055 -0.00045 0.00100 0.00039 -0.00214 0.00176 -0.00023 -0.00192 0.00215 -0.00022 -0.00058 0.00080 0.00259 0.00288 0.00925 -0.00596 0.00007 0.00013 0.00002 -0.00005 -0.00030 0.00084 -0.00010 0.00030 -0.00140 -0.00214 -0.00017 -0.00091 0.00131 0.00099 0.00014 -0.00018 -0.00086 -0.00077 0.00038 0.00047 -0.00225 -0.00160 -0.00157 -0.00091 0.00127 0.00070 0.00055 -0.00002 -0.00042 -0.00023 -0.00013 0.00007 -0.00028 -0.00037 -0.00008 -0.00017 0.00002 -0.00004 -0.00013 -0.00019 -0.00005 -0.00009 0.00014 0.00009 0.00017 -0.00003 0.00024 0.00004 0.00582 -0.01098 0.00517 -0.01162 0.00083 -0.00033 0.00146 0.00029 -0.00004 -0.00047 0.00051 0.00009 -0.00010 -0.00002 -0.00006 0.00003 -0.00258 0.00695 -0.00093 0.00196 -0.00222 -0.00182 0.00032 -0.00040 -0.00076 0.00065 -0.00071 0.00037 0.00108 -0.00009 -0.00166 -0.00128 -0.00024 -0.00082 -0.00171 0.00085 -0.00020 -0.00145 -0.00034 0.00007 -0.00010 -0.00013 -0.00036 -0.00043 -0.00013 -0.00093 -0.00013 0.00027 -0.00011 -0.00016 0.00050 -0.00004 -0.00046 0.00025 0.00042 -0.00067 0.00006 -0.00046 0.00041 0.00016 0.00028 -0.00044 0.00093 -0.00104 0.00011 0.00068 -0.00044 -0.00024 0.00050 -0.00014 -0.00036 0.00070 -0.00004 -0.00067 -0.00121 -0.00157 0.00273 0.00002 -0.00092 0.00090 0.00062 -0.00149 0.00087 -0.00042 -0.00282 0.00325 -0.00029 -0.00059 0.00088 0.00246 0.00274 0.00887 -0.00567 0.00007 0.00013 0.00002 -0.00004 -0.00030 0.00080 -0.00008 0.00030 -0.00133 -0.00205 -0.00015 -0.00087 0.00125 0.00095 0.00012 -0.00018 -0.00082 -0.00074 0.00037 0.00046 -0.00215 -0.00153 -0.00148 -0.00086 0.00121 0.00067 0.00051 -0.00003 -0.00040 -0.00022 -0.00012 0.00006 -0.00027 -0.00036 -0.00008 -0.00016 0.00002 -0.00004 -0.00012 -0.00018 -0.00005 -0.00009 0.00013 0.00009 0.00016 -0.00003 0.00023 0.00004 0.00553 -0.01055 0.00492 -0.01117 0.00079 -0.00032 0.00139 0.00027 -0.00004 -0.00045 0.00049 0.00009 -0.00009 -0.00002 -0.00005 0.00002 2.66200 2.70987 2.65749 2.69066 2.35209 2.56571 2.59788 2.77538 2.71436 2.68270 2.70192 2.68886 2.66239 2.66050 2.70520 2.75256 2.06648 2.63807 2.79168 2.68787 2.06244 2.65575 2.06579 2.60110 2.05596 2.06907 2.05336 2.07027 2.13806 1.83986 2.03070 2.05486 2.15481 2.07352 2.08543 2.16503 2.03272 2.13022 2.00384 2.14913 2.07304 2.35915 1.85100 2.08783 2.09895 2.09640 1.92035 2.19838 2.16445 2.13393 2.08701 2.06224 2.01841 2.10625 2.15853 2.09009 2.11618 2.07692 2.04847 2.02386 2.21080 1.86438 2.22103 2.19777 2.15952 2.04444 2.07922 1.94919 2.00148 2.33252 2.16634 2.01430 2.10254 0.00192 -3.13948 -3.13501 -0.00434 0.00004 -3.14152 0.00001 3.14156 -0.00024 -3.14102 -0.00004 -3.14135 -0.00104 3.14001 3.14141 -0.00072 0.00093 -3.14087 -3.14148 -0.00010 3.14099 -0.00054 0.00026 -3.14127 -0.00158 3.14049 3.14051 -0.00060 -3.14073 0.00046 0.00034 3.14153 3.14129 -0.00016 -0.00011 -3.14156 -0.00021 3.14131 3.14153 -0.00013 -3.14156 0.00000 -0.00008 3.14148 3.14154 -0.00007 0.00008 -3.14153 -3.14147 -0.00002 0.00016 -3.14158 0.00418 3.13368 -3.13789 -0.00838 0.00058 3.14135 -3.14055 0.00022 -0.00002 3.14128 -3.14122 0.00008 -0.00006 3.14159 3.14155 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002081 0.000306 0.009828 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869262e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 13 13 15 15 16 17 18 7 14 10 17 14 16 18 6 7 9 11 13 12 9 10 15 19 12 14 16 20 18 21 17 22 23 24 25 1.41 1.4303 1.4068 1.4228 1.2458 1.3587 1.3746 1.4689 1.4368 1.4193 1.4302 1.4227 1.4083 1.4079 1.4324 1.4573 1.0937 1.3964 1.4782 1.4219 1.0915 1.4061 1.0933 1.3764 1.088 1.095 1.0868 1.0958 -DE/DX = -0.0007|-DE/DX = 0.0019|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0021|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 10 16 6 6 7 5 5 11 1 1 5 9 9 10 5 5 8 2 2 8 6 6 14 7 7 10 6 6 18 1 1 3 8 8 17 4 4 11 2 2 15 4 4 13 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 17 18 7 9 9 11 13 13 5 12 12 10 15 15 8 19 19 8 12 12 14 16 16 10 20 20 18 21 21 3 11 11 17 22 22 11 23 23 15 24 24 13 25 25 122.5091 105.4694 116.3578 117.7193 123.4677 118.813 119.4582 124.0493 116.4925 122.0383 114.7873 123.1744 118.773 135.1959 106.0311 119.6146 120.2453 120.1401 109.9751 126.0174 124.0075 122.2265 119.602 118.1715 115.6175 120.6871 123.6954 119.713 121.2501 119.0369 117.438 116.0486 126.513 106.8201 127.3084 125.8715 123.6959 117.223 119.0811 111.7044 114.8384 133.4573 124.1388 115.4446 120.4166 -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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 D59 D60 D61 D62 D63 D64 D65 D66 D67 14 14 7 7 17 17 10 10 18 18 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 11 11 1 1 5 5 10 10 15 15 9 9 15 15 9 9 10 10 2 2 8 8 6 6 16 16 6 6 14 14 6 6 21 21 8 8 22 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 7 7 14 14 10 10 17 17 16 16 18 18 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 5 12 3 11 8 12 15 24 11 23 13 25 11 13 11 13 1 12 1 12 8 19 8 19 14 16 14 16 18 21 18 21 10 20 10 20 5 19 5 19 2 12 2 12 17 22 17 22 7 20 7 20 1 3 1 3 4 23 4 23 4 25 4 25 2 24 2 -0.0308 -180.0358 -180.1311 0.0763 -0.0014 -180.0028 -0.0003 180.0008 0.0032 -180.013 0.0021 -180.0037 0.0167 180.0271 179.9982 0.0086 -0.0184 -180.013 -180.0008 0.0047 180.0122 0.0112 -0.0065 -180.0075 0.0323 180.0245 180.0227 0.0148 -180.0201 -0.0117 -0.0099 179.9985 180.0055 0.0032 0.0005 -180.0019 0.0033 180.0044 180.0008 0.0019 -179.9993 0.0021 0.0026 180.0039 179.9996 0.0009 -0.0027 -180.0014 -180.0023 0.0001 -0.0039 -180.0015 -0.0773 180.1517 -180.0696 0.1594 -0.0121 180.0045 -180.0196 -0.0031 0.0015 180.0076 -180.0067 -0.0006 0.0019 180.0005 180.0006 -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|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 230.15469999999988 AuxInfo=1/0/N:13,15,18,17,9,12,16,8,6,5,11,10,7,14,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;;s5s8;s2s8;s6;s7s10;s6;s1s3s11;s8;s4s11;s2s15;s4s13;s9;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.823946 0.000000 2.283344 7.107242 0.000000 4.850795 8.445935 4.157000 0.000000 2.447101 4.141630 4.124016 4.306090 0.000000 2.823848 5.610646 3.630204 2.837519 1.469185 0.000000 1.417356 3.659225 3.588216 5.101146 1.400932 2.467538 0.000000 4.184378 2.258090 6.299327 6.608715 2.447729 3.822061 2.767979 0.000000 3.714039 3.574278 5.531966 5.250575 1.411072 2.543595 2.402973 1.411284 0.000000 3.633363 1.362451 5.900837 7.088286 2.788881 4.256008 2.358976 1.388818 2.408395 0.000000 2.430550 6.401628 2.368624 2.421689 2.478104 1.400402 2.826759 4.923696 3.793644 5.047794 0.000000 2.379961 2.448842 4.661645 6.494616 2.478119 3.790173 1.401772 2.451897 2.842278 1.388975 4.224164 0.000000 4.224468 6.506409 4.757729 2.418472 2.531442 1.402540 3.775280 4.444832 3.035639 5.206985 2.389209 5.002426 0.000000 1.387972 6.096265 1.223963 3.742103 2.900166 2.514620 2.473976 5.115892 4.308758 4.828568 1.477593 3.691036 3.768368 0.000000 5.559719 2.249464 7.710675 7.866451 3.838898 5.149626 4.152488 1.420164 2.621358 2.239970 6.316118 3.584536 5.583764 6.533459 0.000000 3.701323 7.776677 2.808511 1.348761 3.754275 2.412392 4.220409 6.190440 4.954302 6.418009 1.393656 5.617162 2.720373 2.472149 7.548060 0.000000 5.817140 1.358625 8.077547 8.838672 4.603444 6.030322 4.506674 2.238308 3.640543 2.185149 7.035754 3.533553 6.675751 6.979472 1.375614 8.354620 0.000000 5.009828 7.855459 4.916472 1.347036 3.784614 2.410620 4.875644 5.829430 4.422366 6.534679 2.719696 6.195120 1.389270 4.194934 6.969779 2.286290 8.062909 0.000000 4.623077 4.404418 6.218722 5.169307 2.186344 2.819531 3.405218 2.146350 1.085307 3.380805 4.203925 3.926890 2.773348 5.004369 2.934982 5.155926 4.184000 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6.301776 0.000000 6.497748 3.362743 8.575983 8.238095 4.490010 5.636864 5.087715 2.286793 3.118249 3.367290 6.943337 4.679243 5.821238 7.363636 1.088017 8.099035 2.198483 7.187373 3.076128 5.565538 5.117995 0.000000 4.091848 8.582066 2.580530 2.099073 4.677402 3.452620 4.882634 7.120376 5.964406 7.197600 2.175845 6.245779 3.862397 2.674488 8.544784 1.094975 9.269642 3.311162 6.218320 6.662050 4.953604 9.077734 0.000000 6.879721 2.122385 9.162030 10.001609 5.727430 7.150853 5.614810 3.353967 4.739257 3.250875 8.180681 4.550844 7.781195 8.105136 2.265688 9.528867 1.086785 9.186975 5.239905 4.959753 7.338004 2.763016 10.346987 0.000000 6.162922 8.731471 6.094021 2.093897 4.723837 3.444249 5.927413 6.539551 5.135806 7.411762 3.853566 7.203807 2.176709 5.327593 7.580579 3.296358 8.769625 1.095768 4.594526 8.104237 2.491604 7.599783 4.183248 9.805529 0.000000 0.9670624 0.2735462 0.2132310 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= 189 189 189 189 189 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 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= 7503 NPrTT= 39739 LenC2= 6724 LenP2D= 22936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -816.835630381636 -816.705811143105 0.129819238532 -816.973713663504 -0.267902520400 -817.011432144840 -0.037718481336 -817.062042357738 -0.050610212898 -817.066680985549 -0.004638627811 -817.067691844987 -0.001010859438 -817.067780251613 -0.000088406626 -817.067798454068 -0.000018202454 -817.067800093858 -0.000001639790 -817.067690055683 0.000110038174 -817.067690145743 -0.000000090059 -817.067690227416 -0.000000081673 -817.067690291661 -0.000000064245 -817.067690306661 -0.000000015001 -817.067690307957 -0.000000001295 -817.067690307998 -0.000000000042 -817.067690308012 -0.000000000013 -817.067690308 18 8.144066449210e+02 -4.282615065278e+03 1.462650934268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10521916e+00 -1.92312479e+00 5.02631471e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.018951444 0.013566659 0.000026808 0.013509141 0.045254281 0.000012611 -0.013253477 0.033983564 0.000028259 -0.014775606 0.004120724 -0.000026382 -0.000075937 -0.021786370 -0.000008251 0.019562473 -0.005787062 -0.000004941 -0.003281841 0.026798433 0.000014642 -0.028539531 -0.020013836 0.000014772 0.004810881 -0.005849270 0.000009014 -0.020670927 0.027780746 -0.000012874 0.007278912 0.012850057 0.000017056 -0.002886565 0.002850815 -0.000013135 0.006822498 -0.009532825 -0.000008949 -0.005462751 -0.031831509 -0.000086102 0.018765516 -0.019903719 0.000013672 -0.021973572 0.002540460 0.000026897 0.018483001 -0.031286924 -0.000022007 -0.000991889 -0.016087504 0.000014739 -0.004385385 -0.005353016 0.000002528 -0.001724436 0.006132427 -0.000000667 0.005268505 -0.003348953 0.000003483 0.001300350 -0.004468124 0.000001574 0.000328215 0.008807402 -0.000004951 0.004281502 -0.001752658 -0.000000488 -0.001340522 -0.007683798 0.000002692 0.045254281 0.013151784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.081330445107 -817.081469033307 -0.000138588200 -817.081408088981 0.000060944325 -817.081511300532 -0.000103211551 -817.081517147292 -0.000005846760 -817.081517297547 -0.000000150255 -817.081517411639 -0.000000114091 -817.081517417499 -0.000000005860 -817.081517417912 -0.000000000413 -817.081517417975 -0.000000000062 -817.081517417999 -0.000000000024 -817.081517418 11 8.133489924091e+02 -4.251469402471e+03 1.447789250930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850664 -18.836563 -18.773043 -14.020974 -10.049864 -10.004409 -9.993741 -9.984873 -9.970609 -9.962720 -9.961380 -9.956937 -9.955055 -9.948492 -9.946834 -9.942540 -9.941045 -9.937289 -1.039022 -1.032467 -0.961991 -0.889155 -0.821700 -0.784303 -0.758141 -0.730342 -0.712213 -0.699439 -0.631850 -0.627948 -0.608574 -0.573703 -0.567295 -0.522726 -0.518554 -0.498143 -0.485538 -0.464259 -0.436449 -0.436004 -0.433178 -0.428672 -0.419426 -0.417961 -0.410314 -0.390093 -0.377759 -0.375332 -0.372072 -0.359756 -0.354427 -0.339116 -0.319365 -0.317603 -0.296763 -0.279179 -0.264945 -0.247929 -0.235827 -0.221730 -0.219576 -0.114344 -0.100029 -0.079529 -0.037077 -0.024458 -0.008113 0.035367 0.053111 0.063437 0.065126 0.089716 0.095870 0.104621 0.114842 0.118003 0.123927 0.131572 0.132394 0.136755 0.161313 0.174409 0.174744 0.192902 0.203381 0.219317 0.221858 0.230203 0.233624 0.244506 0.248405 0.253270 0.258062 0.263563 0.272463 0.277071 0.281873 0.291582 0.295424 0.304566 0.307469 0.318084 0.319065 0.336305 0.342921 0.346238 0.350546 0.357057 0.364678 0.366052 0.369781 0.373573 0.379378 0.387575 0.393278 0.406294 0.407980 0.412730 0.433599 0.442774 0.459443 0.466126 0.471468 0.504961 0.512045 0.518514 0.522020 0.530549 0.538506 0.552124 0.594989 0.607446 0.612336 0.626595 0.627187 0.647312 0.662459 0.668960 0.693626 0.720356 0.740616 0.745577 0.778840 0.806064 0.814515 0.821532 0.838036 0.844309 0.863646 0.874337 0.908482 0.922714 0.938019 0.962661 0.966698 0.978642 0.981993 0.995715 1.034494 1.054409 1.093262 1.108666 1.131568 1.150478 1.168182 1.196699 1.215307 1.254071 1.276458 1.325225 1.356449 1.432167 1.483624 1.647759 1.728543 1.770349 22.218575 22.421551 22.433009 22.470088 22.515687 22.546056 22.560177 22.592560 22.642997 22.656741 22.688506 22.705114 22.727278 22.769839 31.500196 41.481756 41.525865 41.543831 29.115816 29.114478 29.116662 22.046386 15.955896 15.955168 15.953578 15.956366 15.953506 15.955090 15.953796 15.952759 15.951736 15.952727 15.953709 15.953239 15.953079 15.954356 2.483247 2.507986 2.733000 1.821058 1.648125 1.722412 1.743557 1.700475 1.792314 1.842338 1.673832 1.769170 1.764625 1.619443 1.487032 1.775952 1.480124 1.441933 1.590151 1.501058 1.320950 1.366836 1.429813 1.686168 1.466867 1.335233 1.554108 2.184562 1.250808 1.630685 1.775074 1.391519 1.706458 2.215258 1.577932 2.094751 1.473746 1.455720 1.363573 2.415769 1.542876 1.955629 1.633981 1.755983 1.579627 1.708130 1.768582 1.868920 1.843722 2.560040 1.948933 1.897082 1.550657 1.454624 1.223153 1.455812 2.085176 1.742922 1.750015 1.530316 1.873293 1.446518 1.691482 1.345982 2.092877 1.511769 1.214302 1.232672 1.580557 1.262352 1.384352 1.262552 1.811298 1.750818 1.704316 1.297368 2.261710 1.321383 1.811546 1.542436 1.364727 1.932133 1.572872 2.050090 1.392631 1.679831 1.401585 2.082800 1.605308 2.325253 1.753097 1.467819 2.262100 2.516822 1.392838 2.417406 1.442116 2.483230 2.139485 2.554181 2.419082 1.496344 1.505833 2.091802 2.093714 1.648766 2.789801 1.533997 2.551955 2.417326 2.181069 2.817881 2.935294 2.581635 3.068333 2.042452 2.643205 3.295365 2.260313 2.298113 2.397820 2.638807 2.683815 2.089175 2.352805 2.386453 2.398898 2.530861 2.426021 2.677872 2.642010 2.581411 2.615869 2.892066 2.770489 2.902804 2.841008 2.819153 2.826721 2.813427 2.715163 2.845294 2.661608 2.906820 3.067730 2.838311 2.997348 3.050066 3.173947 3.062897 2.706525 2.854385 2.887293 3.024228 3.609153 5.201241 5.334133 5.459419 57.410754 57.408103 57.397693 57.402611 57.403872 57.409445 57.407859 57.405482 57.399417 57.397628 57.397999 57.399145 57.391050 57.381917 80.068996 105.845596 105.843522 105.840483 8.133489924091D+02 PT856.500S 2017-05-25T07:28:41.000+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 N C C C C C C C C C C C C C C H H H H H H H -0.239222 -0.182487 -0.184198 0.034857 0.326257 0.339105 0.215423 0.281862 -0.563916 0.200533 0.042084 -0.507023 -0.302415 0.085890 -0.404906 -0.459521 -0.179771 -0.376669 0.251144 0.296820 0.231486 0.274039 0.294087 0.273167 0.253373 0.00000 -10.00441 -9.99374 -9.98487 -9.97061 -9.96272 -9.96138 -9.95694 -9.95505 -9.94849 -9.94683 -9.94254 -9.94105 -9.93729 -1.03902 -1.03247 -0.96199 -0.88916 -0.82170 -0.78430 -0.75814 -0.73034 -0.71221 -0.69944 -0.63185 -0.62795 -0.60857 -0.57370 -0.56730 -0.52273 -0.51855 -0.49814 -0.48554 -0.46426 -0.43645 -0.43600 -0.43318 -0.42867 -0.41943 -0.41796 -0.41031 -0.39009 -0.37776 -0.37533 -0.37207 -0.35976 -0.35443 -0.33912 -0.31937 -0.31760 -0.29676 -0.27918 -0.26494 -0.24793 -0.23583 -0.22173 -0.21958 -0.11434 -0.10003 -0.07953 -0.03708 -0.02446 -0.00811 0.03537 0.05311 0.06344 0.06513 0.08972 0.09587 0.10462 0.11484 0.11800 0.12393 0.13157 0.13239 0.13676 0.16131 0.17441 0.17474 0.19290 0.20338 0.21932 0.22186 0.23020 0.23362 0.24451 0.24840 0.25327 0.25806 0.26356 0.27246 0.27707 0.28187 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85926 0.95124 0.90377 1.00744 1.18478 1.23593 0.15592 0.35573 0.45840 1.13241 0.85924 0.95906 0.89659 1.02692 1.14704 1.23983 0.20646 0.30239 0.45631 1.13255 0.85911 0.98021 0.85857 1.19362 1.16118 1.01432 0.34085 0.28823 0.36125 1.15983 0.83026 0.89610 0.75662 1.15573 0.93457 0.81400 0.26216 -0.10530 0.28490 1.17425 0.81383 0.74454 0.45610 0.91326 0.90000 0.82433 -0.12509 -0.25787 0.23673 1.17438 0.81376 0.75705 0.44168 0.91748 0.93309 0.74340 -0.17098 -0.16313 0.20643 1.17441 0.81381 0.76725 0.37562 0.85459 0.85478 0.82621 -0.04670 -0.01724 0.20403 1.17429 0.81393 0.75180 0.43638 0.93001 0.89298 0.81054 -0.12254 -0.20178 0.23027 1.17431 0.81394 0.74341 0.60592 0.91174 0.94432 0.77052 0.15601 0.19447 0.23466 1.17440 0.81385 0.77032 0.36342 0.76503 0.95320 0.83258 -0.00097 -0.07278 0.20204 1.17427 0.81383 0.74659 0.49729 0.93307 0.88929 0.81332 -0.12680 -0.05064 0.25087 1.17426 0.81410 0.74341 0.57607 0.89687 0.95865 0.80276 0.13592 0.16187 0.23097 1.17433 0.81399 0.74939 0.55210 0.93316 0.92779 0.76985 0.04437 0.09020 0.24055 1.17457 0.81382 0.79761 0.25879 0.77919 0.92394 0.75536 0.13041 0.13039 0.16447 1.17431 0.81414 0.74699 0.52862 0.88158 0.95001 0.81106 0.02355 0.19025 0.25884 1.17443 0.81396 0.76634 0.57995 0.94165 0.91351 0.71946 0.18406 0.15304 0.19111 1.17451 0.81407 0.77831 0.47330 0.95774 0.74306 0.82529 0.12494 0.03430 0.23269 1.17445 0.81408 0.76915 0.51918 0.90402 0.93700 0.73051 0.15508 0.13282 0.21622 0.51555 0.23778 0.50432 0.20178 0.51535 0.25924 0.50905 0.22009 0.51039 0.20170 0.50922 0.22061 0.51519 0.23585 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 N C C C C C C C C C C C C C C H H H H H H H -0.244846 -0.226239 -0.189875 0.011154 0.319936 0.346842 0.193251 0.284123 -0.549299 0.198901 0.058905 -0.494886 -0.295731 0.071461 -0.379355 -0.437519 -0.158196 -0.352517 0.246676 0.293897 0.225410 0.270857 0.287918 0.270167 0.248965 0.00000 1.98960381e+00 -2.06052538e+00 -1.30062505e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0571 -5.2373 -0.0033 7.2804 -105.7730 -101.9544 -104.8058 0.2704 0.0115 -0.0095 -1.5953 2.2233 -0.6281 0.2704 0.0115 -0.0095 158.7484 -61.2469 0.0303 33.0470 -26.2967 -0.0112 -6.8226 10.1328 -0.0049 0.0211 -4674.1106 -1382.0406 -108.8520 -247.5547 0.1407 134.9065 -0.0347 -0.0389 0.0336 -1059.1901 -858.8278 -263.8210 -0.0503 0.0240 -1.8319 0 -817.0815174 7.104E-9 6.534E-4 -1.1860363,1.6529936,-0.4669573,0.2010078,0.0085222,-0.0070609 C01 [X(C14H7N1O3)] 1.9896038 -2.0605254 -0.0013006 @ 0.002337251 -0.000314233 -0.000084494 -0.000944465 -0.000077372 0.000002069 0.001412630 -0.001533741 -0.000190360 0.000201690 0.000673180 0.000015668 -0.000031508 0.000616868 0.000009573 -0.000361063 0.000253197 -0.000013053 -0.000687634 -0.000019596 -0.000046485 0.000956237 0.000596643 0.000003762 -0.000245742 -0.000215904 -0.000002831 0.000758144 -0.000637853 0.000003513 0.000714129 -0.000200157 -0.000131490 0.000325288 0.000086424 -0.000001326 -0.000356246 -0.000009165 0.000020094 -0.003597397 0.001269142 0.000455627 -0.000855917 -0.000066225 -0.000003609 -0.000092299 -0.000501527 -0.000039776 0.000357934 -0.000014567 0.000002223 0.000450349 -0.000176116 0.000003159 0.000162978 0.000054050 -0.000002306 0.000091640 -0.000109220 -0.000001842 -0.000145332 0.000051942 0.000000423 -0.000115505 0.000045998 -0.000000445 -0.000167120 -0.000260038 0.000010320 -0.000138098 0.000322877 -0.000000661 -0.000029943 0.000165392 -0.000007750 230.15469999999988 AuxInfo=1/0/N:13,15,18,17,9,12,16,8,6,5,11,10,7,14,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;;s5s8;s2s8;s6;s7s10;s6;s1s3s11;s8;s4s11;s2s15;s4s13;s9;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000055431 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H7NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:13,15,18,17,9,12,16,8,6,5,11,10,7,14,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;;s5s8;s2s8;s6;s7s10;s6;s1s3s11;s8;s4s11;s2s15;s4s13;s9;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22162.inp" -scrdir="/scratch/" chk=000055431-Freq.chk nprocshared=4 mem=3GB #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 000055431 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.003595 0.000653 0.007422 0.002431 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.607943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.2496458154 194 460 194 61 61 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 0 230.15469999999988 AuxInfo=1/0/N:13,15,18,17,9,12,16,8,6,5,11,10,7,14,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;;s5s8;s2s8;s6;s7s10;s6;s1s3s11;s8;s4s11;s2s15;s4s13;s9;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868019 0.000000 2.289144 7.156564 0.000000 4.917498 8.543301 4.260398 0.000000 2.490379 4.193442 4.183678 4.352395 0.000000 2.869943 5.662078 3.712464 2.884365 1.468878 0.000000 1.410038 3.717604 3.591074 5.149451 1.436781 2.487017 0.000000 4.216834 2.325416 6.342983 6.649118 2.443665 3.815130 2.807700 0.000000 3.765377 3.639492 5.599091 5.296518 1.419278 2.543873 2.458512 1.407921 0.000000 3.636604 1.406775 5.913123 7.142262 2.798837 4.265007 2.373597 1.432410 2.444483 0.000000 2.467345 6.469003 2.434898 2.451824 2.503841 1.430166 2.840647 4.945392 3.825256 5.070072 0.000000 2.374151 2.497884 4.660490 6.548372 2.502411 3.808083 1.408306 2.497873 2.892143 1.396444 4.245485 0.000000 4.290036 6.581116 4.860113 2.456836 2.553778 1.422689 3.822655 4.453772 3.048140 5.243593 2.425836 5.047578 0.000000 1.430322 6.174037 1.245849 3.765535 2.940956 2.546597 2.490346 5.157976 4.358495 4.860671 1.478194 3.720530 3.809125 0.000000 5.625837 2.316747 7.789493 7.939607 3.871840 5.177669 4.226265 1.457271 2.649030 2.308322 6.374710 3.658857 5.620574 6.612653 0.000000 3.762849 7.872621 2.901760 1.358680 3.804906 2.465006 4.262489 6.236456 5.007487 6.469097 1.421910 5.666528 2.767430 2.488275 7.629562 0.000000 5.885731 1.422798 8.154246 8.918633 4.641229 6.064541 4.581230 2.275733 3.671887 2.251909 7.100493 3.612811 6.719133 7.068527 1.376408 8.443708 0.000000 5.082998 7.945331 5.030671 1.374571 3.821142 2.446293 4.929062 5.855002 4.451636 6.584564 2.758240 6.250106 1.406129 4.233448 7.023199 2.322455 8.123433 0.000000 4.666962 4.498933 6.275087 5.180187 2.184982 2.794315 3.456268 2.173621 1.093659 3.442402 4.210735 3.985799 2.746762 5.032438 2.992127 5.177088 4.240949 4.113503 0.000000 2.579218 2.838525 4.713889 7.251636 3.486543 4.665012 2.178003 3.499840 3.983472 2.198328 4.845661 1.091504 5.983972 4.009538 4.500956 6.235542 4.170219 7.105528 5.077127 0.000000 4.985630 6.412714 5.849387 3.423115 2.826459 2.198488 4.242155 4.140079 2.773262 5.179638 3.436648 5.276947 1.093347 4.730737 5.098221 3.858875 6.319975 2.159865 2.106919 6.301776 0.000000 6.497748 3.362743 8.575984 8.238094 4.490010 5.636863 5.087714 2.286793 3.118249 3.367290 6.943337 4.679244 5.821239 7.363636 1.088017 8.099036 2.198483 7.187372 3.076127 5.565538 5.117995 0.000000 4.091848 8.582067 2.580530 2.099074 4.677402 3.452621 4.882634 7.120376 5.964406 7.197600 2.175845 6.245779 3.862397 2.674488 8.544784 1.094974 9.269642 3.311162 6.218321 6.662050 4.953604 9.077735 0.000000 6.879721 2.122384 9.162030 10.001608 5.727430 7.150853 5.614810 3.353967 4.739257 3.250875 8.180680 4.550844 7.781195 8.105136 2.265687 9.528867 1.086785 9.186975 5.239905 4.959753 7.338004 2.763016 10.346987 0.000000 6.162923 8.731470 6.094021 2.093897 4.723836 3.444248 5.927412 6.539551 5.135806 7.411762 3.853565 7.203807 2.176709 5.327593 7.580580 3.296358 8.769625 1.095768 4.594526 8.104237 2.491603 7.599783 4.183248 9.805528 0.000000 C14H7NO3 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 0 230.15469999999988 AuxInfo=1/0/N:13,15,18,17,9,12,16,8,6,5,11,10,7,14,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s1s5;;s5s8;s2s8;s6;s7s10;s6;s1s3s11;s8;s4s11;s2s15;s4s13;s9;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9670623 0.2735462 0.2132310 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= 7503 NPrTT= 39739 LenC2= 6724 LenP2D= 22936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -816.858064053386 -816.684345733864 0.173718319522 -816.980702479287 -0.296356745423 -817.018466659528 -0.037764180241 -817.075238911204 -0.056772251676 -817.080258339355 -0.005019428151 -817.081488838937 -0.001230499582 -817.081596024313 -0.000107185376 -817.081618131049 -0.000022106736 -817.081620264094 -0.000002133045 -817.081518431074 0.000101833019 -817.081518449985 -0.000000018910 -817.081518625177 -0.000000175193 -817.081518681073 -0.000000055895 -817.081518710297 -0.000000029224 -817.081518712351 -0.000000002055 -817.081518712423 -0.000000000072 -817.081518712417 0.000000000005 -817.081518712 18 8.133489857411e+02 -4.251469387299e+03 1.447789237030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613068. 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= 18915 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= 1.04D-14 1.28D-09 XBig12= 8.96D+02 1.66D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.04D-14 1.28D-09 XBig12= 2.25D+02 3.07D+00. 75 vectors produced by pass 2 Test12= 1.04D-14 1.28D-09 XBig12= 1.47D+00 1.52D-01. 75 vectors produced by pass 3 Test12= 1.04D-14 1.28D-09 XBig12= 2.50D-03 4.94D-03. 71 vectors produced by pass 4 Test12= 1.04D-14 1.28D-09 XBig12= 6.26D-07 8.13D-05. 21 vectors produced by pass 5 Test12= 1.04D-14 1.28D-09 XBig12= 9.47D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 1.04D-14 1.28D-09 XBig12= 1.45D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 394 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.742 -3.545 176.450 -0.003 -0.001 62.778 593.621 -9.226 416.365 -0.033 0.028 95.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1415.500S 2017-05-25T07:39:23.000+02:00 -18.85066 -18.83656 -18.77304 -14.02097 -10.04986 -10.00441 -9.99374 -9.98487 -9.97061 -9.96272 -9.96138 -9.95694 -9.95505 -9.94849 -9.94683 -9.94254 -9.94104 -9.93729 -1.03902 -1.03247 -0.96199 -0.88916 -0.82170 -0.78430 -0.75814 -0.73034 -0.71221 -0.69944 -0.63185 -0.62795 -0.60857 -0.57370 -0.56729 -0.52273 -0.51855 -0.49814 -0.48554 -0.46426 -0.43645 -0.43600 -0.43318 -0.42867 -0.41943 -0.41796 -0.41031 -0.39009 -0.37776 -0.37533 -0.37207 -0.35976 -0.35443 -0.33912 -0.31937 -0.31760 -0.29676 -0.27918 -0.26494 -0.24793 -0.23583 -0.22173 -0.21958 -0.11434 -0.10003 -0.07953 -0.03708 -0.02446 -0.00811 0.03537 0.05311 0.06344 0.06513 0.08972 0.09587 0.10462 0.11484 0.11800 0.12393 0.13157 0.13239 0.13675 0.16131 0.17441 0.17474 0.19290 0.20338 0.21932 0.22186 0.23020 0.23362 0.24451 0.24841 0.25327 0.25806 0.26356 0.27246 0.27707 0.28187 0.29158 0.29542 0.30456 0.30747 0.31808 0.31907 0.33630 0.34292 0.34624 0.35054 0.35706 0.36468 0.36605 0.36978 0.37357 0.37938 0.38757 0.39328 0.40629 0.40798 0.41273 0.43360 0.44278 0.45944 0.46613 0.47147 0.50496 0.51204 0.51851 0.52202 0.53055 0.53851 0.55212 0.59499 0.60745 0.61234 0.62659 0.62719 0.64731 0.66246 0.66896 0.69363 0.72036 0.74062 0.74558 0.77884 0.80607 0.81452 0.82153 0.83804 0.84431 0.86365 0.87434 0.90848 0.92271 0.93802 0.96266 0.96670 0.97864 0.98199 0.99571 1.03449 1.05441 1.09326 1.10867 1.13157 1.15047 1.16818 1.19670 1.21530 1.25407 1.27646 1.32522 1.35645 1.43217 1.48362 1.64776 1.72854 1.77035 22.21858 22.42155 22.43301 22.47009 22.51569 22.54606 22.56018 22.59256 22.64300 22.65674 22.68851 22.70511 22.72728 22.76984 31.50020 41.48176 41.52587 41.54383 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 N C C C C C C C C C C C C C C H H H H H H H -0.244845 -0.226239 -0.189872 0.011159 0.319929 0.346847 0.193256 0.284125 -0.549299 0.198895 0.058908 -0.494887 -0.295737 0.071456 -0.379350 -0.437524 -0.158196 -0.352521 0.246675 0.293896 0.225414 0.270856 0.287919 0.270168 0.248967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.244845 -0.226239 -0.189872 0.011159 0.319929 0.346847 0.193256 0.284125 -0.302624 0.198895 0.058908 -0.200991 -0.070323 0.071456 -0.108494 -0.149606 0.111972 -0.103555 0.00000 2.00259327e+00 -2.04790315e+00 -1.30065840e-03 2.89741692e+02 -3.54463207e+00 1.76449715e+02 -2.57215350e-03 -9.91254767e-04 6.27781373e+01 -0.0010 -0.0007 0.0003 7.6750 10.8246 16.9890 64.6322 69.8290 130.1935 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 64.6301 69.8248 130.1933 174.6566 177.2125 206.7748 290.9729 318.1295 328.5663 346.8614 351.1024 384.8505 434.9916 459.0494 487.7162 540.9916 573.9386 576.7050 601.2461 676.8707 677.2078 689.0614 711.1136 735.9901 740.3316 766.5074 767.1245 785.7376 837.8767 847.4284 863.6718 870.8816 873.1500 894.8574 953.3038 953.8104 974.9568 978.7784 983.4342 1046.4704 1080.3439 1120.4546 1146.4344 1159.0134 1206.9188 1232.3736 1251.0676 1268.3255 1292.7691 1315.5980 1329.1043 1383.5141 1416.7855 1430.1371 1461.6269 1482.4381 1528.5842 1540.1438 1580.8714 1589.4677 1637.6968 1665.3325 3138.4894 3153.3503 3159.3497 3171.1983 3196.1330 3225.5525 3267.0865 6.3903 6.7369 4.9229 6.1724 7.6198 6.6846 9.6298 4.9499 9.1826 5.2898 6.6744 3.5909 3.2338 7.2824 8.3798 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