Gaussian 09 GINC-KIMIK2028 CBGUSER 000136695 EM64L-G09RevD.01 10-Jul-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 212.16259999999988 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6969.inp" -scrdir="/scratch/" chk=000136695.chk nprocshared=4 mem=7GB #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 000136695 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 1 1 2 2 3 4 4 4 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 6 7 7 6 8 9 7 10 11 12 18 13 19 14 20 15 21 16 22 16 23 17 24 17 25 26 27 1.4006 1.3588 1.3091 1.3639 1.3358 1.4348 1.3989 1.3988 1.4358 1.395 1.3949 1.3948 1.0872 1.3949 1.0876 1.3949 1.087 1.3949 1.0872 1.3948 1.086 1.3949 1.0861 1.3948 1.0861 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 6 6 8 7 7 10 1 1 2 2 2 3 4 4 12 4 4 13 5 5 14 5 5 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 4 4 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 6 7 7 8 9 9 10 11 11 2 4 4 3 5 5 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 106.0747 101.3288 102.5772 120.2411 120.3154 119.4436 119.9996 120.0032 119.9971 114.171 115.6465 130.1824 115.8483 121.5978 122.5539 120.2795 121.937 117.7835 120.272 121.0439 118.6841 120.0021 122.0813 117.9166 120.0007 121.7562 118.243 120.0013 120.0301 119.9686 120.0042 120.0127 119.983 119.9977 120.0294 119.9729 119.9963 120.0302 119.9735 119.9994 119.9981 120.0025 120.006 119.9919 120.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 7 7 6 6 1 1 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 2 4 1 4 3 5 2 5 1 2 1 2 12 18 12 18 13 19 13 19 2 3 2 3 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 17 24 17 24 17 25 17 25 13 26 13 26 12 26 12 26 15 27 15 27 14 27 14 27 0.0282 -0.0238 -179.9757 0.0078 179.9511 0.0127 179.9985 -0.0263 179.988 -0.0006 -179.9432 -179.9633 0.0941 -179.9535 0.0298 0.0095 179.9928 179.9582 -0.0316 -0.0048 -179.9945 -179.9857 -0.0009 0.0239 -179.9913 -179.9809 0.0104 0.0095 -179.9992 179.9904 -0.0138 0.0 179.9959 -0.0095 179.9938 -179.9935 0.0099 0.0 -179.9939 179.99 -0.0039 -0.0142 179.9905 179.9941 -0.0011 -0.0047 -179.9994 179.9993 0.0046 0.0047 179.9973 -179.9986 -0.0061 0.0 -179.9926 179.994 0.0014 0.0095 -179.9946 -179.9953 0.0007 0.0 -179.996 179.9946 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 39168 LenC2= 6547 LenP2D= 21909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.30D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01616 0.01628 0.01901 0.01961 0.01989 0.02036 0.02110 0.02128 0.02133 0.02146 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02221 0.02505 0.13567 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16040 0.21908 0.22000 0.22000 0.22005 0.22951 0.23495 0.24747 0.24998 0.25000 0.25000 0.25643 0.28801 0.34979 0.35103 0.35136 0.35154 0.35230 0.35266 0.35267 0.35269 0.35273 0.35317 0.35337 0.40278 0.41761 0.42154 0.42217 0.42245 0.42489 0.45932 0.46198 0.46389 0.46471 0.46478 0.46479 0.46485 0.48676 0.50741 0.52075 0.56928 0.62849 RFO step: Lambda=-1.74695690D-05. 1 2 3 0.00179133 0.00000272 0.00000000 0.00000155 0.00000040 0.00000040 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 R29 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 2.76389 2.66789 2.52354 2.66245 2.57754 2.75870 2.68623 2.68624 2.77756 2.68569 2.68256 2.66350 2.06869 2.66256 2.06849 2.66250 2.06944 2.66617 2.06825 2.67515 2.06963 2.67608 2.06968 2.67681 2.07016 2.67359 2.07024 2.07043 2.07074 1.85924 1.82198 1.79591 2.10945 2.07900 2.09473 2.10760 2.08469 2.09090 1.95192 2.07437 2.25689 1.99574 2.14808 2.13937 2.09026 2.08810 2.10482 2.09087 2.07722 2.11510 2.09312 2.08417 2.10589 2.09376 2.07497 2.11445 2.09850 2.08902 2.09566 2.09810 2.08940 2.09568 2.09888 2.08923 2.09507 2.09803 2.08958 2.09558 2.09390 2.09443 2.09485 2.09168 2.09544 2.09607 0.00002 -0.00002 3.14157 0.00002 -3.14158 0.00000 3.14159 -0.00001 3.14158 0.00040 -3.14119 -3.14123 0.00037 3.14157 -0.00001 0.00001 -3.14157 -3.14157 0.00001 -0.00001 3.14157 -3.14150 0.00009 0.00009 -3.14151 3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14158 3.14158 -0.00002 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00201 0.00038 -0.00102 -0.00020 -0.00143 -0.00002 0.00006 0.00009 0.00010 0.00002 0.00005 -0.00009 -0.00011 -0.00015 -0.00007 -0.00008 -0.00010 -0.00010 -0.00010 -0.00018 -0.00008 -0.00016 -0.00006 -0.00018 -0.00006 -0.00017 -0.00007 -0.00007 -0.00007 -0.00084 0.00073 0.00021 0.00004 0.00004 -0.00008 0.00006 0.00003 -0.00009 -0.00003 -0.00035 0.00038 -0.00008 -0.00010 0.00018 0.00003 -0.00010 0.00007 0.00000 -0.00008 0.00008 0.00002 -0.00005 0.00003 0.00002 -0.00011 0.00008 -0.00005 0.00011 -0.00006 -0.00001 0.00010 -0.00010 -0.00001 0.00011 -0.00010 -0.00002 0.00009 -0.00007 0.00012 -0.00004 -0.00008 0.00008 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00403 0.00159 -0.00092 0.00045 -0.00144 -0.00079 -0.00058 -0.00022 -0.00087 -0.00052 -0.00033 -0.00096 -0.00030 -0.00097 -0.00038 -0.00118 -0.00028 -0.00110 -0.00024 -0.00103 -0.00020 -0.00085 -0.00020 -0.00088 -0.00021 -0.00099 -0.00022 -0.00035 -0.00037 -0.00005 0.00196 -0.00052 -0.00042 0.00001 0.00040 -0.00005 -0.00036 0.00042 -0.00141 0.00014 0.00127 0.00002 0.00018 -0.00020 -0.00018 -0.00149 0.00167 -0.00057 -0.00111 0.00168 -0.00043 -0.00118 0.00160 -0.00034 -0.00134 0.00169 -0.00018 0.00042 -0.00024 0.00010 0.00026 -0.00036 0.00006 0.00020 -0.00026 -0.00008 0.00021 -0.00013 0.00043 -0.00024 -0.00019 0.00037 -0.00027 -0.00011 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00004 -0.00007 -0.00008 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00406 0.00114 -0.00151 -0.00093 -0.00193 0.00034 0.00070 0.00064 0.00094 0.00063 0.00060 0.00044 -0.00009 0.00028 0.00008 0.00058 -0.00008 0.00052 -0.00010 0.00035 -0.00007 0.00029 0.00000 0.00025 0.00001 0.00034 -0.00001 0.00009 0.00009 -0.00381 0.00032 0.00171 0.00029 -0.00001 -0.00028 0.00028 0.00020 -0.00047 0.00207 -0.00241 0.00034 -0.00028 -0.00079 0.00107 0.00018 -0.00021 0.00003 0.00019 -0.00021 0.00002 0.00030 -0.00001 -0.00029 0.00028 -0.00042 0.00014 -0.00025 0.00058 -0.00033 -0.00017 0.00066 -0.00049 -0.00015 0.00072 -0.00056 -0.00011 0.00057 -0.00046 0.00034 0.00000 -0.00034 0.00015 -0.00020 0.00005 -0.00012 0.00012 0.00009 -0.00006 -0.00002 -0.00003 0.00001 0.00009 0.00005 -0.00013 -0.00017 -0.00008 -0.00012 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00006 -0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00809 0.00273 -0.00243 -0.00048 -0.00337 -0.00045 0.00012 0.00042 0.00007 0.00010 0.00027 -0.00052 -0.00039 -0.00069 -0.00030 -0.00060 -0.00035 -0.00059 -0.00034 -0.00068 -0.00027 -0.00056 -0.00019 -0.00063 -0.00020 -0.00065 -0.00024 -0.00027 -0.00028 -0.00385 0.00228 0.00119 -0.00013 0.00001 0.00012 0.00023 -0.00017 -0.00006 0.00066 -0.00227 0.00161 -0.00026 -0.00061 0.00087 0.00000 -0.00170 0.00171 -0.00037 -0.00132 0.00169 -0.00012 -0.00119 0.00131 -0.00006 -0.00176 0.00182 -0.00043 0.00099 -0.00056 -0.00008 0.00092 -0.00085 -0.00009 0.00092 -0.00083 -0.00019 0.00078 -0.00059 0.00076 -0.00024 -0.00053 0.00053 -0.00047 -0.00006 -0.00010 0.00010 0.00006 -0.00005 -0.00001 -0.00002 0.00001 0.00008 0.00004 -0.00017 -0.00021 -0.00015 -0.00019 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00007 -0.00003 -0.00006 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 2.77198 2.67063 2.52112 2.66197 2.57417 2.75825 2.68636 2.68666 2.77763 2.68579 2.68283 2.66298 2.06830 2.66187 2.06819 2.66190 2.06909 2.66559 2.06791 2.67447 2.06936 2.67552 2.06949 2.67618 2.06995 2.67294 2.07000 2.07017 2.07046 1.85539 1.82425 1.79709 2.10933 2.07901 2.09485 2.10783 2.08452 2.09084 1.95257 2.07210 2.25851 1.99547 2.14747 2.14024 2.09026 2.08640 2.10652 2.09049 2.07590 2.11679 2.09300 2.08298 2.10721 2.09369 2.07321 2.11628 2.09807 2.09001 2.09510 2.09802 2.09033 2.09483 2.09879 2.09015 2.09424 2.09784 2.09036 2.09498 2.09467 2.09419 2.09432 2.09220 2.09498 2.09601 -0.00008 0.00007 -3.14155 -0.00003 -3.14159 -0.00002 -3.14158 0.00006 -3.14156 0.00023 -3.14140 -3.14138 0.00018 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00002 0.00000 -3.14159 -3.14157 0.00006 0.00002 -3.14153 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002009 0.000259 0.006501 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715050e-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 R29 1 1 2 2 3 4 4 4 5 5 5 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 6 6 7 7 6 8 9 7 10 11 12 18 13 19 14 20 15 21 16 22 16 23 17 24 17 25 26 27 1.4626 1.4118 1.3354 1.4089 1.364 1.4598 1.4215 1.4215 1.4698 1.4212 1.4195 1.4095 1.0947 1.409 1.0946 1.4089 1.0951 1.4109 1.0945 1.4156 1.0952 1.4161 1.0952 1.4165 1.0955 1.4148 1.0955 1.0956 1.0958 -DE/DX = 0.002|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 3 6 1 6 6 8 7 7 10 1 1 2 2 2 3 4 4 12 4 4 13 5 5 14 5 5 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 4 4 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 6 7 7 8 9 9 10 11 11 2 4 4 3 5 5 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 106.5266 104.3915 102.8979 120.8627 119.118 120.0193 120.7566 119.4437 119.7998 111.8366 118.8528 129.3105 114.3473 123.0758 122.5768 119.7632 119.6396 120.5972 119.7978 119.0159 121.1863 119.9269 119.4143 120.6588 119.9636 118.8872 121.1493 120.2355 119.692 120.0726 120.2123 119.714 120.0737 120.2572 119.7042 120.0386 120.2084 119.724 120.0676 119.9719 120.0021 120.026 119.8442 120.0601 120.0957 -DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 3 3 7 7 6 6 1 1 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 7 2 4 1 4 3 5 2 5 1 2 1 2 12 18 12 18 13 19 13 19 2 3 2 3 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 17 24 17 24 17 25 17 25 13 26 13 26 12 26 12 26 15 27 15 27 14 27 14 0.0012 -0.0013 -180.0011 0.0009 -179.9994 -0.0001 -180.0002 -0.0007 -180.0006 0.0227 -179.9769 -179.9791 0.0212 179.9986 -0.0006 0.0005 180.0013 -179.9987 0.0007 -0.0006 -180.0011 -179.9947 0.0052 0.005 -179.9951 179.9998 0.0002 0.0001 180.0005 -179.9998 0.0002 0.0 -180.0001 -0.0001 -179.9997 -180.0009 -0.0005 0.0002 -179.9997 -179.9992 0.0009 0.0 -179.9999 -180.0004 -0.0003 -0.0001 179.9999 -180.0001 -0.0001 -0.0003 -180.0005 -180.0007 -0.0009 0.0002 180.0004 180.0002 0.0004 -0.0001 -180.0 -180.0002 -0.0001 0.0002 180.0 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.239840 0.000000 1.400640 2.287688 0.000000 2.364874 2.489240 3.545657 0.000000 3.530789 2.444143 2.431024 4.838415 0.000000 1.358804 1.309123 2.205016 1.434795 3.451887 0.000000 2.135667 1.363942 1.335828 3.490876 1.435756 2.067764 0.000000 2.727504 3.712506 4.114295 1.398908 5.878814 2.457099 4.457017 0.000000 3.655741 2.992746 4.661694 1.398843 5.431471 2.457957 4.268848 2.416102 0.000000 4.205930 3.704915 2.853213 5.935564 1.394966 4.503931 2.451557 6.809314 6.687838 0.000000 4.562737 2.848299 3.685329 5.328217 1.394914 4.106506 2.451557 6.551884 5.579189 2.416072 0.000000 4.122292 4.904753 5.507697 2.422832 7.186881 3.735376 5.785342 1.394809 2.789855 8.173790 7.749289 0.000000 4.787300 4.385292 5.927794 2.422748 6.825863 3.735939 5.641686 2.789700 1.394884 8.072918 6.946417 2.415982 0.000000 5.591484 4.859780 4.247730 7.213200 2.416124 5.796762 3.729255 8.157121 7.847223 1.394904 2.789859 9.506274 9.241786 0.000000 5.864577 4.243079 4.846017 6.722281 2.416062 5.493659 3.729234 7.943482 6.926682 2.789804 1.394904 9.143835 8.275938 2.416072 0.000000 4.973214 5.175037 6.280175 2.797601 7.593931 4.232395 6.281112 2.415902 2.416099 8.730065 7.919278 1.394816 1.394927 9.990294 9.290142 0.000000 6.294067 5.074987 5.070871 7.550388 2.789780 6.208784 4.225536 8.654677 7.950097 2.415921 2.416051 9.938176 9.331097 1.394793 1.394963 10.239688 0.000000 2.412839 4.022914 3.788953 2.179000 5.880266 2.715203 4.448371 1.087208 3.415762 6.618447 6.753920 2.131019 3.876323 8.004185 8.116552 3.385701 8.666188 0.000000 4.043001 2.724443 4.777884 2.169980 5.032294 2.701419 4.086582 3.410477 1.087611 6.375436 4.927070 3.877258 2.141249 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2.186448 7.438803 6.192140 3.448729 7.350167 4.345155 0.000000 4.056755 4.134690 2.595918 6.157719 2.178946 4.704870 2.728261 6.899393 7.052138 1.095102 3.446332 8.300442 8.426944 2.181261 3.925588 8.980925 3.446451 6.536241 6.806450 0.000000 4.658544 2.559893 4.052145 4.906967 2.171195 3.893160 2.690093 6.264114 4.856103 3.442341 1.094471 7.329078 6.174135 3.923929 2.187680 7.294787 3.448592 6.621563 4.013643 4.339422 0.000000 4.922671 5.922865 6.384688 3.440752 8.241760 4.674432 6.789336 2.171476 3.927550 9.198505 8.859753 1.095203 3.444932 10.561457 10.270630 2.181119 11.049400 2.509177 5.021982 8.979367 8.347289 0.000000 5.891092 5.077694 6.951890 3.440854 7.528519 4.653559 6.464628 3.928073 2.171289 8.880015 7.410639 3.444886 1.095229 9.948945 8.668856 2.181595 9.860191 5.022741 2.518691 9.186211 6.481361 4.350655 0.000000 6.447491 5.947232 4.996457 8.290842 3.441858 6.839829 4.681952 9.209115 8.950841 2.171362 3.925092 10.582500 10.359082 1.095480 3.443283 11.104834 2.181774 8.956996 8.470733 2.510207 5.019396 11.341860 10.969958 0.000000 6.851038 4.988264 5.894980 7.415985 3.442309 6.316185 4.666882 8.751126 7.350694 3.926055 2.173359 9.846376 8.630781 3.443792 1.095525 9.797257 2.180587 9.028385 6.447569 5.021108 2.520243 10.856324 8.832338 4.350026 0.000000 6.201300 6.304590 7.557501 3.923610 8.829518 5.383329 7.516347 3.440932 3.440812 10.029654 9.063732 2.180711 2.181412 11.272625 10.427162 1.095626 11.456525 4.349826 4.355412 10.075410 8.294696 2.512280 2.513200 12.196796 10.778099 0.000000 7.541381 6.269709 6.246727 8.794661 3.927524 7.464660 5.397274 9.968926 9.073703 3.441861 3.442170 11.229724 10.446185 2.182263 2.181109 11.448522 1.095791 9.985323 8.332431 4.351815 4.356271 12.138934 10.826937 2.513778 2.513164 12.497297 0.000000 1.6507134 0.1997269 0.1781694 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 39168 LenC2= 6503 LenP2D= 21671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.28D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.984381752500 -722.970541515071 0.013840237429 -723.140569353540 -0.170027838469 -723.118649492532 0.021919861008 -723.208583907394 -0.089934414862 -723.214901695829 -0.006317788435 -723.216026981603 -0.001125285775 -723.216090005367 -0.000063023763 -723.216102395820 -0.000012390454 -723.215985304226 0.000117091594 -723.215984947097 0.000000357129 -723.215985585644 -0.000000638546 -723.215985623394 -0.000000037751 -723.215985656138 -0.000000032743 -723.215985658806 -0.000000002668 -723.215985658899 -0.000000000094 -723.215985658944 -0.000000000044 -723.215985658952 -0.000000000008 -723.215985659 18 7.209585157589e+02 -3.764014757905e+03 1.279642616584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.27678594e-01 -6.40070607e-01 1.62459668e-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 26 27 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017909981 0.028120638 -0.000051295 0.006932128 -0.021920684 -0.000004036 -0.027856232 0.028035954 0.000041847 0.000289760 -0.003217475 -0.000055122 -0.000535931 0.003996041 -0.000000230 0.044171938 -0.017410447 0.000103244 -0.033803975 -0.003982369 -0.000055729 0.008744443 0.016339641 -0.000005010 -0.002675497 -0.016500809 -0.000011831 -0.013157826 0.014789241 0.000014001 0.000816414 -0.018406021 -0.000002145 0.004429480 0.007139600 0.000029239 0.000167092 -0.009098824 0.000002274 -0.004852900 0.007996727 -0.000018362 -0.001724799 -0.008617475 0.000004262 0.013768565 -0.003308166 -0.000009324 -0.013587630 -0.004911558 0.000012536 -0.005834954 0.003185884 0.000003991 -0.006516717 -0.000706411 -0.000001229 0.006569679 0.003788063 -0.000000605 0.007283392 0.000899009 0.000002778 0.003729169 0.004828010 0.000003482 0.001230717 -0.005958239 -0.000001569 -0.004268001 0.004621788 -0.000003139 -0.001108326 -0.006171090 -0.000001133 0.006474794 -0.001580486 0.000000473 -0.006594762 -0.001950543 0.000002634 0.044171938 0.010638049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.233106340254 -723.233138116315 -0.000031776061 -723.233116334143 0.000021782172 -723.233151164449 -0.000034830306 -723.233152148554 -0.000000984105 -723.233152386015 -0.000000237461 -723.233152403998 -0.000000017983 -723.233152410391 -0.000000006393 -723.233152410555 -0.000000000164 -723.233152410585 -0.000000000030 -723.233152410577 0.000000000008 -723.233152411 11 7.196870408764e+02 -3.720986227764e+03 1.258972531962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 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 -18.858518 -14.062362 -14.023121 -10.012848 -9.980955 -9.945882 -9.932427 -9.927363 -9.927262 -9.926565 -9.924775 -9.924695 -9.916473 -9.914824 -9.914483 -9.914444 -9.914045 -1.063552 -0.872127 -0.820373 -0.792260 -0.779457 -0.708753 -0.696697 -0.692374 -0.682792 -0.605991 -0.598028 -0.564584 -0.556670 -0.535210 -0.526955 -0.493360 -0.472436 -0.442425 -0.433890 -0.430602 -0.415314 -0.407090 -0.405870 -0.391908 -0.387708 -0.380252 -0.366851 -0.353083 -0.340536 -0.331316 -0.322030 -0.317962 -0.309472 -0.300910 -0.289679 -0.286396 -0.248429 -0.245548 -0.238627 -0.234234 -0.219222 -0.103290 -0.075828 -0.054685 -0.044266 -0.011548 0.001554 0.018331 0.088519 0.094222 0.097700 0.103681 0.107448 0.118676 0.125763 0.128553 0.133635 0.138812 0.151426 0.156605 0.160922 0.167610 0.192277 0.199353 0.208611 0.212833 0.222240 0.231266 0.240874 0.245813 0.254957 0.262971 0.264642 0.269486 0.272789 0.285047 0.296605 0.311619 0.316816 0.318058 0.326720 0.336240 0.338558 0.348093 0.356955 0.361380 0.361451 0.369456 0.372483 0.373017 0.381368 0.382155 0.385350 0.390318 0.402737 0.406190 0.408890 0.418595 0.420250 0.431296 0.436771 0.445320 0.468790 0.472393 0.479627 0.494248 0.512560 0.519170 0.530406 0.549713 0.551606 0.571739 0.582090 0.604362 0.610857 0.617764 0.623186 0.642904 0.647475 0.658944 0.664973 0.679721 0.703639 0.722287 0.733088 0.746614 0.747121 0.853400 0.861202 0.893055 0.902313 0.910473 0.935815 0.947111 0.964097 0.985670 0.990995 1.013927 1.032352 1.045530 1.055009 1.104264 1.122510 1.155583 1.159513 1.176303 1.189798 1.255680 1.270425 1.302214 1.335769 1.375621 1.466331 1.479549 1.501780 1.759897 22.252840 22.391370 22.472515 22.500743 22.536994 22.549553 22.580984 22.597609 22.659858 22.663084 22.676837 22.685733 22.756899 22.769291 31.462966 31.551799 41.491269 29.115239 22.047224 22.045207 15.952556 15.951849 15.953595 15.953750 15.954535 15.956055 15.954432 15.955759 15.955790 15.956107 15.954368 15.955389 15.955700 15.954886 2.306266 2.271423 1.879166 1.588902 1.669422 1.671255 1.657394 1.687571 1.628064 1.729060 1.699096 1.509551 1.516445 1.765422 1.611279 1.231481 1.151279 1.409594 1.418015 1.480843 1.456636 1.493908 1.376982 1.191081 1.433623 1.209123 2.083973 0.984049 1.150131 1.448964 1.444854 1.458449 1.383176 1.698587 1.308215 2.191798 1.990654 1.141074 1.275242 1.161321 1.507712 1.832550 1.579886 1.397159 1.389591 1.756758 3.051079 1.856998 1.289149 1.777590 1.241767 2.327419 1.800449 1.168402 1.260522 1.322702 1.255780 1.328560 1.407176 1.348111 1.370550 1.561935 1.746697 1.099456 1.287463 1.059988 1.420922 1.058659 1.418439 1.280673 1.330686 1.412306 1.276887 1.662400 1.703498 1.304562 2.233009 1.330934 1.477188 1.323065 1.326868 1.965665 1.722638 1.850764 1.791043 1.864124 1.410887 1.928424 1.576538 1.547322 1.632875 1.530097 1.706186 1.482429 2.193939 2.042183 2.371387 2.090594 1.509321 2.278597 2.315499 2.137005 1.520552 1.980019 1.530694 2.240220 1.488698 2.660565 2.434625 2.010422 2.199997 2.252698 2.258104 2.584505 2.438453 2.449898 3.233984 2.013730 2.043002 2.198765 2.387376 2.209296 2.084612 2.585707 2.341033 2.563176 2.560141 2.584851 2.664582 2.887856 2.893556 2.888434 2.891065 2.910208 2.895707 2.903300 2.875206 2.787275 2.869799 2.978523 2.782001 2.765188 2.608475 2.951428 2.811284 2.639866 2.677823 2.750733 2.808638 3.096358 2.786390 3.586813 2.893223 2.924572 4.215736 5.290425 57.411854 57.407033 57.411119 57.411476 57.405690 57.405763 57.401517 57.400457 57.395623 57.395463 57.396763 57.393007 57.380752 57.380660 80.066777 80.068378 105.841491 7.196870408764D+02 PT742.600S 2017-07-10T16:46:12.000+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 26 27 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.195811 -0.091180 -0.031729 0.272873 0.327120 0.125636 -0.035510 -0.333315 -0.384606 -0.357543 -0.385672 -0.237337 -0.230292 -0.241178 -0.239025 -0.233338 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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|26 H 1S|2S|27 H 1S|2S 1.13265 0.85889 0.97995 0.91734 0.98607 1.12332 1.22825 0.25269 0.29490 0.44980 1.15981 0.83017 0.88866 0.78518 0.89774 1.12534 0.89032 -0.06544 0.31838 0.30331 1.16040 0.82952 0.94337 0.84955 0.68801 1.08467 0.93611 0.03374 0.22428 0.29926 1.17431 0.81388 0.75259 0.47154 0.88299 0.93450 0.80654 -0.10730 -0.22942 0.22542 1.17433 0.81387 0.75352 0.46713 0.88751 0.93087 0.79732 -0.11803 -0.24157 0.21876 1.17451 0.81372 0.79420 0.35108 0.95608 0.75225 0.80113 -0.10206 0.12214 0.19780 1.17444 0.81378 0.78537 0.39103 0.92862 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0.25270 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 26 27 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.223861 -0.133478 -0.048907 0.274934 0.316287 0.139154 -0.006532 -0.330912 -0.369051 -0.346027 -0.376968 -0.227216 -0.220962 -0.229665 -0.228231 -0.227237 -0.232340 0.266423 0.269747 0.264735 0.270343 0.235251 0.235363 0.231311 0.230486 0.235548 0.231805 0.00000 5.02231401e-01 -7.60052387e-01 3.99128028e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2765 -1.9319 0.0000 2.3155 -67.3162 -93.3763 -103.9323 0.4621 0.0012 0.0029 20.8920 -5.1680 -15.7240 0.4621 0.0012 0.0029 19.6764 -28.2065 -0.0229 5.2609 -6.8095 0.0013 1.1527 3.9276 -0.0087 0.0182 -5661.4296 -864.4980 -111.8255 -9.5980 0.0773 3.7945 -0.0198 0.0289 -0.0409 -1114.7010 -1317.9091 -184.0557 0.0362 -0.0010 -0.8755 0 -723.2331524 3.744E-9 5.208E-4 15.5326953,-3.8422828,-11.6904125,0.3435871,0.0008635,0.0021495 C01 [X(C14H10N2O1)] 0.5022314 -0.7600524 0.0000004 @ 0.002350457 0.000777144 -0.000001928 0.000569143 0.001298468 -0.000002180 -0.002222484 -0.001729929 0.000002791 -0.000152285 0.000356950 0.000001987 0.000104484 -0.000035726 -0.000000420 -0.000928106 -0.001706317 0.000001852 0.000253210 0.001215691 -0.000001150 0.000232251 0.000024107 -0.000001393 0.000239873 -0.000195927 0.000001572 -0.000147499 -0.000009073 -0.000000049 -0.000185489 -0.000170695 -0.000000192 0.000025373 0.000027805 -0.000000071 -0.000081483 0.000023302 -0.000000135 0.000021479 0.000008665 0.000000244 0.000023665 0.000028620 0.000000083 -0.000172695 0.000071228 -0.000000473 0.000136588 0.000039547 -0.000000125 -0.000051183 -0.000128690 -0.000000553 -0.000004475 0.000099083 -0.000000284 0.000020206 -0.000105063 0.000000232 -0.000014789 0.000134679 -0.000000103 0.000002823 -0.000119655 -0.000000189 0.000076379 0.000079290 0.000000012 -0.000019874 -0.000111586 -0.000000011 -0.000065269 0.000088653 0.000000114 -0.000068323 -0.000004676 0.000000416 0.000058025 0.000044106 -0.000000047 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000136695 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10217.inp" -scrdir="/scratch/" chk=000136695-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 000136695 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.002352 0.000521 0.007724 0.002875 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.039059e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.0935186007 190 448 190 58 58 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 27 27 27 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 0 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275733 0.000000 1.462586 2.330232 0.000000 2.472527 2.526761 3.687702 0.000000 3.641127 2.530952 2.485898 4.981361 0.000000 1.411787 1.335403 2.303703 1.459842 3.583713 0.000000 2.211375 1.408911 1.363975 3.610461 1.469820 2.168777 0.000000 2.870365 3.780150 4.309361 1.421492 6.070633 2.506156 4.621171 0.000000 3.763948 3.004817 4.780619 1.421499 5.521770 2.484228 4.349930 2.462342 0.000000 4.345002 3.816214 2.931902 6.120044 1.421207 4.668472 2.513307 7.053297 6.818696 0.000000 4.679226 2.937062 3.756697 5.447248 1.419549 4.229277 2.495353 6.714123 5.633695 2.457681 0.000000 4.279742 4.970739 5.714721 2.448757 7.373965 3.790913 5.950399 1.409463 2.832347 8.418333 7.895993 0.000000 4.921130 4.412191 6.076206 2.448763 6.930703 3.776323 5.742874 2.832845 1.408966 8.223235 7.004074 2.452021 0.000000 5.742798 4.980579 4.340112 7.398365 2.450079 5.968171 3.800144 8.403614 7.969681 1.408934 2.829611 9.748604 9.378326 0.000000 6.000712 4.347893 4.934867 6.855945 2.450776 5.634272 3.790155 8.123859 6.987962 2.830530 1.410878 9.304626 8.335270 2.450060 0.000000 5.130959 5.228071 6.470404 2.827984 7.747319 4.287713 6.423484 2.449501 2.449212 8.936690 8.024824 1.415629 1.416121 10.186954 9.401649 0.000000 6.449912 5.198560 5.172679 7.719138 2.831733 6.376076 4.301488 8.878653 8.047506 2.450073 2.449678 10.148347 9.432535 1.416508 1.414803 10.399057 0.000000 2.512360 4.063271 3.962089 2.181316 6.058492 2.728471 4.589899 1.094703 3.451492 6.855652 6.906734 2.180751 3.927512 8.249319 8.293597 3.445065 8.889672 0.000000 4.086479 2.674038 4.811901 2.174457 5.034832 2.681746 4.082939 3.447054 1.094599 6.411176 4.902528 3.926786 2.186449 7.438802 6.192140 3.448729 7.350167 4.345155 0.000000 4.056754 4.134690 2.595918 6.157719 2.178946 4.704870 2.728260 6.899393 7.052138 1.095102 3.446332 8.300442 8.426944 2.181261 3.925588 8.980924 3.446451 6.536241 6.806450 0.000000 4.658543 2.559893 4.052146 4.906968 2.171195 3.893161 2.690094 6.264115 4.856104 3.442341 1.094471 7.329079 6.174136 3.923929 2.187679 7.294787 3.448592 6.621564 4.013643 4.339422 0.000000 4.922672 5.922866 6.384688 3.440752 8.241759 4.674432 6.789336 2.171476 3.927550 9.198505 8.859753 1.095204 3.444932 10.561456 10.270630 2.181119 11.049401 2.509178 5.021982 8.979367 8.347290 0.000000 5.891091 5.077694 6.951889 3.440854 7.528518 4.653558 6.464628 3.928073 2.171288 8.880014 7.410639 3.444885 1.095229 9.948944 8.668856 2.181595 9.860190 5.022740 2.518690 9.186210 6.481361 4.350656 0.000000 6.447491 5.947232 4.996457 8.290843 3.441859 6.839830 4.681952 9.209116 8.950841 2.171362 3.925092 10.582500 10.359083 1.095481 3.443283 11.104834 2.181774 8.956996 8.470733 2.510208 5.019396 11.341861 10.969958 0.000000 6.851037 4.988263 5.894980 7.415986 3.442309 6.316185 4.666882 8.751126 7.350694 3.926054 2.173359 9.846375 8.630781 3.443792 1.095525 9.797257 2.180587 9.028384 6.447568 5.021108 2.520242 10.856324 8.832337 4.350026 0.000000 6.201299 6.304590 7.557501 3.923610 8.829517 5.383328 7.516347 3.440932 3.440811 10.029653 9.063732 2.180711 2.181411 11.272624 10.427162 1.095626 11.456525 4.349825 4.355412 10.075409 8.294696 2.512280 2.513200 12.196796 10.778098 0.000000 7.541381 6.269709 6.246727 8.794662 3.927524 7.464661 5.397274 9.968926 9.073703 3.441861 3.442171 11.229724 10.446186 2.182263 2.181109 11.448522 1.095791 9.985324 8.332431 4.351815 4.356271 12.138935 10.826937 2.513778 2.513165 12.497297 0.000000 C14H10N2O 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 0 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,5,4,7,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27ON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2s4;s2s3s5;s4;s4;s5;s5;s8;s9;s10;s11;s12s13;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6507137 0.1997269 0.1781694 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= 39168 LenC2= 6503 LenP2D= 21671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.28D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -723.023092389704 -722.991972677048 0.031119712655 -723.154461388092 -0.162488711044 -723.129107813522 0.025353574570 -723.223908096920 -0.094800283398 -723.231596666824 -0.007688569904 -723.233133609597 -0.001536942774 -723.233208006652 -0.000074397054 -723.233225586481 -0.000017579829 -723.233153224553 0.000072361928 -723.233152229567 0.000000994986 -723.233153574430 -0.000001344862 -723.233153574014 0.000000000415 -723.233153609989 -0.000000035975 -723.233153614493 -0.000000004504 -723.233153614644 -0.000000000151 -723.233153614707 -0.000000000063 -723.233153614702 0.000000000005 -723.233153615 18 7.196870361421e+02 -3.720986247735e+03 1.258972539377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121636. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.11D-15 1.19D-09 XBig12= 6.80D+02 1.46D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.11D-15 1.19D-09 XBig12= 2.16D+02 3.88D+00. 81 vectors produced by pass 2 Test12= 9.11D-15 1.19D-09 XBig12= 1.22D+00 1.31D-01. 81 vectors produced by pass 3 Test12= 9.11D-15 1.19D-09 XBig12= 8.33D-04 2.97D-03. 68 vectors produced by pass 4 Test12= 9.11D-15 1.19D-09 XBig12= 1.96D-07 3.96D-05. 18 vectors produced by pass 5 Test12= 9.11D-15 1.19D-09 XBig12= 2.83D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 9.11D-15 1.19D-09 XBig12= 3.67D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.340 -0.504 165.984 -0.003 -0.012 63.674 517.282 5.648 401.831 -0.009 -0.031 95.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.500S 2017-07-10T16:51:33.000+02:00 -18.85852 -14.06236 -14.02312 -10.01285 -9.98095 -9.94588 -9.93243 -9.92736 -9.92726 -9.92657 -9.92477 -9.92469 -9.91647 -9.91482 -9.91448 -9.91444 -9.91405 -1.06355 -0.87213 -0.82037 -0.79226 -0.77946 -0.70875 -0.69670 -0.69237 -0.68279 -0.60599 -0.59803 -0.56458 -0.55667 -0.53521 -0.52696 -0.49336 -0.47244 -0.44242 -0.43389 -0.43060 -0.41531 -0.40709 -0.40587 -0.39191 -0.38771 -0.38025 -0.36685 -0.35308 -0.34054 -0.33132 -0.32203 -0.31796 -0.30947 -0.30091 -0.28968 -0.28640 -0.24843 -0.24555 -0.23863 -0.23423 -0.21922 -0.10329 -0.07583 -0.05469 -0.04427 -0.01155 0.00155 0.01833 0.08852 0.09422 0.09770 0.10368 0.10745 0.11868 0.12576 0.12855 0.13364 0.13881 0.15143 0.15660 0.16092 0.16761 0.19228 0.19935 0.20861 0.21283 0.22224 0.23126 0.24087 0.24581 0.25496 0.26297 0.26464 0.26949 0.27279 0.28505 0.29660 0.31162 0.31682 0.31806 0.32672 0.33624 0.33856 0.34809 0.35695 0.36138 0.36145 0.36946 0.37248 0.37302 0.38137 0.38216 0.38535 0.39032 0.40273 0.40619 0.40889 0.41859 0.42025 0.43130 0.43677 0.44532 0.46879 0.47239 0.47963 0.49425 0.51256 0.51917 0.53041 0.54971 0.55161 0.57174 0.58209 0.60436 0.61086 0.61776 0.62319 0.64290 0.64748 0.65895 0.66497 0.67972 0.70364 0.72229 0.73309 0.74661 0.74712 0.85340 0.86120 0.89305 0.90231 0.91047 0.93582 0.94711 0.96410 0.98567 0.99099 1.01393 1.03235 1.04553 1.05501 1.10426 1.12251 1.15558 1.15951 1.17630 1.18980 1.25568 1.27042 1.30221 1.33577 1.37562 1.46633 1.47955 1.50178 1.75990 22.25284 22.39137 22.47252 22.50074 22.53699 22.54955 22.58098 22.59761 22.65986 22.66308 22.67684 22.68573 22.75690 22.76929 31.46297 31.55180 41.49127 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 26 27 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.223861 -0.133478 -0.048906 0.274936 0.316284 0.139154 -0.006533 -0.330910 -0.369051 -0.346026 -0.376970 -0.227215 -0.220963 -0.229665 -0.228229 -0.227237 -0.232340 0.266422 0.269746 0.264735 0.270343 0.235251 0.235363 0.231312 0.230486 0.235547 0.231805 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 O N N C C C C C C C C C C C C C C -0.223861 -0.133478 -0.048906 0.274936 0.316284 0.139154 -0.006533 -0.064488 -0.099305 -0.081291 -0.106626 0.008036 0.014400 0.001646 0.002257 0.008310 -0.000535 0.00000 -5.00561524e-01 7.61154750e-01 5.55532381e-07 3.04339800e+02 -5.04237689e-01 1.65983596e+02 -2.50282283e-03 -1.17778503e-02 6.36739413e+01 -0.0009 -0.0007 -0.0004 2.9919 6.7324 19.5509 39.7138 43.7319 67.9441 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 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|A|A|A|A|A|A 39.6967 43.7178 67.9184 92.8761 123.6456 165.6304 240.0743 244.5831 318.8919 381.8903 395.7332 401.9211 403.1409 481.0961 488.6790 510.7028 613.7966 614.8500 655.9661 668.7237 697.8158 698.3809 700.7845 719.9805 781.5879 793.0775 835.6766 861.1260 863.2661 899.0431 926.8289 946.1167 948.0793 988.4282 989.4978 992.3056 992.9965 998.9670 1006.2908 1007.9292 1022.2684 1034.5904 1076.7643 1083.7934 1103.2827 1174.3287 1176.0727 1186.9454 1189.7215 1233.2349 1261.2252 1322.2583 1329.7753 1384.9178 1387.1980 1413.6612 1439.3064 1444.7835 1463.9102 1506.7450 1549.3278 1587.2186 1590.3403 1616.7388 1621.0154 3128.7766 3132.8914 3139.6598 3143.8694 3152.3339 3155.8721 3162.3471 3165.4269 3171.3452 3174.0308 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