Gaussian 09 GINC-KIMIK2026 CBGUSER 000087499 EM64L-G09RevD.01 15-Jun-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 166.11249999999995 0 1 AuxInfo=1/0/N:6,7,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s4;s4;s3s5;s1s2s5;s5;s8;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14290.inp" -scrdir="/scratch/" chk=000087499.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 000087499 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 11 11 12 12 13 4 9 9 8 25 26 6 7 14 8 9 10 15 16 17 18 19 20 11 12 21 13 22 13 23 24 1.4316 1.367 1.2364 1.4128 1.0106 1.0116 1.5211 1.5211 1.097 1.3948 1.4577 1.3949 1.0956 1.0941 1.0954 1.0949 1.0939 1.0959 1.3948 1.3949 1.0869 1.3949 1.0871 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 25 1 1 1 6 6 7 8 8 9 4 4 4 15 15 16 4 4 4 18 18 19 3 3 5 1 1 2 5 5 12 8 8 13 10 10 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 25 26 26 6 7 14 7 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 5 11 11 2 5 5 12 21 21 13 22 22 13 23 23 12 24 24 116.7359 120.849 119.692 119.4407 109.2114 109.225 108.6621 111.8797 108.0208 109.7811 121.326 120.0016 118.6724 110.8676 111.4317 110.347 108.7477 106.6449 108.6531 110.8799 112.3744 110.8772 107.3 108.4035 106.8042 120.8967 119.1019 120.0013 124.2384 111.4497 124.3118 119.9959 121.907 118.0911 120.0035 120.7776 119.2189 120.0048 120.0242 119.9707 119.9929 120.0166 119.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 25 25 26 26 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 3 3 5 5 5 5 21 21 8 8 22 22 10 10 23 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 14 2 5 5 11 5 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 11 3 11 1 2 1 2 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 178.6741 -58.6789 61.0624 -30.0046 150.0588 1.2803 -178.7626 179.7151 -0.3278 59.9209 -178.8036 -58.0043 -61.1235 60.1521 -179.0487 177.9356 -60.7889 60.0104 -174.0682 65.8513 -53.5952 -53.0318 -173.1122 67.4412 66.8829 -53.1975 -172.6441 -0.0502 179.9931 179.9528 -0.0039 -150.0551 30.0083 29.942 -149.9946 0.0026 -179.0963 -179.9945 0.9066 -179.9464 0.0178 0.0111 179.9752 -0.0084 -179.7964 179.1245 -0.6635 -0.0169 179.939 -179.9816 -0.0257 0.0156 -179.9403 179.8037 -0.1522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5132 LenP2D= 17548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.42D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00485 0.00719 0.01259 0.01523 0.01848 0.01921 0.02006 0.02058 0.02142 0.02156 0.02157 0.02157 0.02157 0.02176 0.04069 0.04700 0.05118 0.05591 0.05645 0.05702 0.05752 0.06369 0.07944 0.14403 0.15715 0.15842 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16013 0.16026 0.16104 0.16860 0.19301 0.21936 0.22458 0.24100 0.24807 0.24991 0.25317 0.27081 0.30446 0.30646 0.33974 0.34128 0.34170 0.34178 0.34236 0.34295 0.34498 0.35051 0.35154 0.35253 0.35273 0.36319 0.38173 0.41033 0.42368 0.43575 0.45035 0.45719 0.45783 0.46219 0.46420 0.48302 0.52163 0.71383 0.86192 RFO step: Lambda=-5.56389030D-07. 1 2 3 0.00226037 0.00000334 0.00000000 0.00000241 0.00000024 0.00000024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.84762 2.63735 2.40854 2.60836 1.94132 1.92087 2.89174 2.90163 2.08942 2.73076 2.78367 2.69271 2.08720 2.08848 2.08516 2.08957 2.08409 2.08734 2.70590 2.65047 2.06647 2.64850 2.07288 2.68861 2.06784 2.07179 2.04193 2.05645 2.10069 2.12603 1.83617 1.89875 1.86824 1.99041 1.94564 1.91841 2.09327 2.08383 2.10608 1.93323 1.91700 1.93470 1.89170 1.89250 1.89367 1.91913 1.93256 1.92885 1.88802 1.89139 1.90291 2.12001 2.09966 2.06352 2.12089 1.97621 2.18606 2.12094 2.05556 2.10668 2.11164 2.07366 2.09788 2.07734 2.10398 2.10187 2.10910 2.08225 2.09184 2.68732 -1.45650 0.61570 -0.02469 3.12427 0.00564 -3.13616 -3.13995 0.00144 1.07914 -3.11496 -1.02250 -1.00002 1.08907 -3.10166 3.09809 -1.09602 0.99645 -3.11177 1.08595 -1.02447 -1.06845 3.12927 1.01885 1.13100 -0.95446 -3.06488 0.00006 -3.14133 -3.14009 0.00170 3.12035 -0.01355 -0.02270 3.12658 -0.00059 3.14087 -3.14073 0.00073 3.14012 -0.00094 -0.00167 3.14046 -0.00062 3.14028 3.14111 -0.00118 0.00048 -3.14138 3.14154 -0.00032 0.00068 -3.14065 -3.14022 0.00165 0.00001 0.00014 -0.00011 0.00000 0.00000 0.00000 0.00009 0.00004 0.00001 0.00008 0.00012 0.00000 -0.00004 0.00000 -0.00003 -0.00005 -0.00005 -0.00003 0.00006 -0.00001 -0.00005 -0.00007 0.00000 -0.00005 -0.00002 0.00000 0.00013 0.00002 0.00003 -0.00005 -0.00001 0.00006 -0.00003 -0.00004 0.00001 0.00000 -0.00018 -0.00001 0.00019 -0.00003 0.00005 0.00000 -0.00001 0.00002 -0.00003 -0.00005 -0.00003 0.00001 0.00004 0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00016 0.00022 -0.00006 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00008 0.00006 -0.00002 -0.00004 -0.00003 -0.00007 -0.00005 0.00002 -0.00003 0.00001 -0.00007 -0.00003 -0.00003 -0.00006 -0.00003 -0.00009 -0.00001 -0.00005 -0.00003 -0.00002 0.00022 0.00004 0.00004 -0.00008 0.00001 0.00032 -0.00004 -0.00011 -0.00018 0.00002 -0.00018 0.00005 0.00012 -0.00009 0.00008 -0.00004 0.00002 0.00004 -0.00001 0.00011 -0.00016 -0.00002 0.00001 0.00001 0.00005 -0.00004 0.00007 -0.00003 0.00004 0.00008 -0.00013 -0.00005 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00057 -0.00052 -0.00035 -0.00047 -0.00022 -0.00062 -0.00076 0.00003 -0.00011 -0.00012 -0.00010 -0.00008 -0.00045 -0.00043 -0.00042 -0.00024 -0.00022 -0.00021 -0.00010 -0.00008 -0.00002 0.00006 0.00008 0.00013 -0.00025 -0.00023 -0.00018 -0.00025 -0.00011 -0.00025 -0.00011 -0.00002 0.00024 -0.00002 0.00024 0.00009 0.00002 0.00009 0.00002 0.00023 0.00018 0.00010 0.00004 -0.00005 0.00005 0.00002 0.00013 -0.00007 0.00003 -0.00001 0.00009 0.00004 -0.00005 -0.00007 -0.00016 -0.00016 0.00013 -0.00009 -0.00011 0.00003 0.00001 0.00033 0.00006 0.00004 0.00031 0.00039 0.00001 -0.00006 0.00001 -0.00006 -0.00014 0.00001 -0.00008 0.00017 0.00000 -0.00010 -0.00012 0.00000 -0.00011 -0.00002 0.00001 0.00017 0.00010 0.00012 -0.00021 0.00020 -0.00022 -0.00017 0.00022 0.00010 -0.00015 -0.00026 -0.00003 0.00030 -0.00006 0.00019 0.00011 -0.00013 0.00006 -0.00018 -0.00035 -0.00025 0.00022 0.00009 0.00021 0.00009 0.00024 -0.00003 -0.00021 -0.00068 0.00052 0.00017 0.00011 -0.00025 0.00014 0.00013 -0.00012 -0.00001 -0.00006 0.00005 0.00001 0.00006 -0.00007 0.00001 -0.00342 -0.00316 -0.00355 0.00123 0.00068 0.00019 -0.00039 0.00060 0.00003 -0.00271 -0.00279 -0.00282 -0.00269 -0.00278 -0.00281 -0.00275 -0.00283 -0.00286 -0.00237 -0.00210 -0.00219 -0.00213 -0.00186 -0.00195 -0.00195 -0.00169 -0.00178 -0.00019 0.00037 -0.00049 0.00008 0.00134 0.00077 0.00164 0.00106 0.00008 -0.00011 -0.00022 -0.00041 0.00042 0.00051 -0.00014 -0.00005 -0.00017 0.00033 0.00002 0.00052 0.00005 0.00030 -0.00004 0.00021 0.00011 -0.00014 -0.00039 -0.00064 -0.00013 0.00016 -0.00013 -0.00009 0.00004 0.00002 0.00024 0.00012 0.00003 0.00027 0.00037 -0.00006 -0.00011 0.00003 -0.00009 -0.00013 -0.00007 -0.00011 0.00014 -0.00006 -0.00013 -0.00021 -0.00001 -0.00016 -0.00005 -0.00001 0.00038 0.00014 0.00015 -0.00029 0.00021 0.00009 -0.00020 0.00011 -0.00008 -0.00013 -0.00044 0.00002 0.00042 -0.00015 0.00027 0.00006 -0.00011 0.00011 -0.00018 -0.00023 -0.00041 0.00020 0.00010 0.00022 0.00013 0.00020 0.00004 -0.00024 -0.00064 0.00060 0.00004 0.00007 -0.00025 0.00018 0.00012 -0.00011 0.00000 -0.00005 0.00003 0.00002 0.00009 -0.00011 0.00002 -0.00398 -0.00368 -0.00390 0.00077 0.00046 -0.00043 -0.00115 0.00063 -0.00008 -0.00283 -0.00289 -0.00291 -0.00314 -0.00321 -0.00322 -0.00299 -0.00305 -0.00307 -0.00246 -0.00218 -0.00221 -0.00207 -0.00179 -0.00182 -0.00220 -0.00192 -0.00195 -0.00044 0.00026 -0.00073 -0.00003 0.00132 0.00100 0.00161 0.00130 0.00017 -0.00009 -0.00013 -0.00039 0.00065 0.00068 -0.00004 -0.00001 -0.00022 0.00038 0.00004 0.00065 -0.00002 0.00033 -0.00005 0.00029 0.00015 -0.00020 -0.00046 -0.00080 2.84750 2.63750 2.40841 2.60827 1.94135 1.92089 2.89198 2.90175 2.08944 2.73103 2.78404 2.69264 2.08708 2.08851 2.08508 2.08944 2.08403 2.08723 2.70605 2.65041 2.06634 2.64829 2.07287 2.68846 2.06779 2.07178 2.04231 2.05659 2.10085 2.12574 1.83638 1.89885 1.86803 1.99052 1.94556 1.91828 2.09283 2.08386 2.10650 1.93308 1.91726 1.93476 1.89158 1.89261 1.89348 1.91889 1.93215 1.92906 1.88812 1.89160 1.90305 2.12021 2.09970 2.06328 2.12025 1.97681 2.18610 2.12101 2.05531 2.10686 2.11176 2.07355 2.09788 2.07729 2.10401 2.10189 2.10918 2.08214 2.09186 2.68333 -1.46018 0.61180 -0.02392 3.12473 0.00520 -3.13730 -3.13932 0.00136 1.07631 -3.11785 -1.02541 -1.00316 1.08586 -3.10488 3.09510 -1.09907 0.99338 -3.11423 1.08377 -1.02668 -1.07052 3.12749 1.01703 1.12880 -0.95638 -3.06683 -0.00037 -3.14107 -3.14082 0.00167 3.12167 -0.01255 -0.02108 3.12788 -0.00042 3.14078 -3.14086 0.00034 3.14078 -0.00026 -0.00170 3.14045 -0.00084 3.14066 3.14116 -0.00053 0.00046 -3.14105 3.14149 -0.00003 0.00083 -3.14084 -3.14067 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000049 0.009015 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.475270e-07 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 11 11 12 12 13 4 9 9 8 25 26 6 7 14 8 9 10 15 16 17 18 19 20 11 12 21 13 22 13 23 24 1.5069 1.3956 1.2745 1.3803 1.0273 1.0165 1.5302 1.5355 1.1057 1.4451 1.4731 1.4249 1.1045 1.1052 1.1034 1.1058 1.1029 1.1046 1.4319 1.4026 1.0935 1.4015 1.0969 1.4228 1.0943 1.0963 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 8 8 25 1 1 1 6 6 7 8 8 9 4 4 4 15 15 16 4 4 4 18 18 19 3 3 5 1 1 2 5 5 12 8 8 13 10 10 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 25 26 26 6 7 14 7 14 14 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 5 11 11 2 5 5 12 21 21 13 22 22 13 23 23 12 24 24 116.9939 117.8262 120.3609 121.8125 105.2047 108.7904 107.042 114.0424 111.4772 109.9168 119.9354 119.3949 120.6696 110.7658 109.8358 110.8499 108.3863 108.4323 108.499 109.9579 110.7273 110.5151 108.1758 108.3685 109.0289 121.4676 120.3016 118.2308 121.5179 113.2284 125.2523 121.5211 117.7749 120.7041 120.9881 118.8121 120.1998 119.0227 120.5491 120.4283 120.8424 119.3042 119.8534 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 9 9 9 4 4 25 25 26 26 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 9 9 10 10 8 8 10 10 8 8 9 9 3 3 5 5 5 5 21 21 8 8 22 22 10 10 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 4 4 4 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 14 2 5 5 11 5 11 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 11 3 11 1 2 1 2 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 153.9719 -83.4512 35.2769 -1.4145 179.0075 0.323 -179.6887 -179.9057 0.0827 61.8301 -178.4742 -58.585 -57.2969 62.3988 -177.712 177.5072 -62.7971 57.0921 -178.2912 62.2204 -58.6977 -61.2175 179.2942 58.3761 64.8017 -54.6866 -175.6047 0.0037 -179.9849 -179.9138 0.0976 178.7831 -0.7764 -1.3004 179.1401 -0.0337 179.9587 -179.9507 0.0418 179.9159 -0.0538 -0.0954 179.9349 -0.0352 179.9247 179.9725 -0.0675 0.0277 -179.9876 179.997 -0.0183 0.0388 -179.9458 -179.9211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:6,7,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s4;s4;s3s5;s1s2s5;s5;s8;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302002 0.000000 4.130629 2.760255 0.000000 1.431593 2.782476 4.899238 0.000000 2.334762 2.384419 2.442335 3.599216 0.000000 2.407511 4.245761 6.292960 1.521053 4.691189 0.000000 2.407776 3.088145 4.566855 1.521128 3.899290 2.520296 0.000000 3.586477 2.940838 1.412765 4.673894 1.394783 5.886831 4.617638 0.000000 1.367016 1.236370 2.878295 2.383070 1.457723 3.680697 2.867042 2.486872 0.000000 2.705266 3.560852 3.714425 4.109097 1.394855 4.819526 4.658398 2.415917 2.453925 0.000000 4.705513 4.313413 2.420343 5.887814 2.415845 6.965837 5.825487 1.394776 3.760416 2.789661 0.000000 4.074079 4.757853 4.202279 5.450379 2.415922 6.090731 5.857923 2.789629 3.738768 1.394868 2.415889 0.000000 4.900073 5.059729 3.700064 6.212793 2.789722 7.053083 6.358839 2.415978 4.247189 2.416002 1.394906 1.394823 0.000000 2.063501 2.619940 5.137693 1.097038 4.069072 2.132962 2.155646 5.089155 2.662972 4.706306 6.390110 6.089687 6.813780 0.000000 2.676592 4.763223 6.422713 2.168235 4.705200 1.095624 2.790385 5.873692 3.979874 4.643035 6.802974 5.773989 6.760313 3.055600 0.000000 3.367386 4.902591 7.016699 2.174162 5.642952 1.094149 2.790605 6.763343 4.531852 5.876852 7.895385 7.150731 8.064401 2.489417 1.779924 0.000000 2.653713 4.537156 6.751407 2.161526 4.917362 1.095407 3.470072 6.225170 3.947352 4.853768 7.259749 6.124651 7.216988 2.468913 1.757228 1.778695 0.000000 3.361827 3.968967 5.510213 2.167873 4.991568 2.728275 1.094854 5.675453 3.904131 5.728136 6.884827 6.928397 7.436358 2.548178 3.070246 2.548600 3.748511 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8.047191 7.380476 3.400306 5.333264 3.400164 2.154334 2.153983 1.086104 7.890941 7.686911 9.064752 8.195060 8.446502 7.185359 6.863952 4.279206 2.468908 2.480340 0.000000 3.789368 2.084619 1.010577 4.324722 2.667672 5.796856 3.949638 2.116924 2.548435 4.053606 3.340775 4.807427 4.525131 4.424854 6.062765 6.421925 6.292894 4.818261 3.059406 4.148340 4.789112 3.663163 5.880146 5.467078 0.000000 5.130977 3.703966 1.011560 5.863747 3.350401 7.258521 5.407242 2.105927 3.889812 4.518462 2.614401 4.776668 4.003328 6.094578 7.354443 7.953589 7.749397 6.295056 4.569334 5.345606 5.485424 2.414122 5.846609 4.701802 1.746266 0.000000 1.4981302 0.5102036 0.4212853 -9.95246 -9.90531 -9.90369 -9.90053 -9.89741 -9.88982 -9.88660 -9.88405 -1.02241 -0.94231 -0.83734 -0.77185 -0.73129 -0.69317 -0.66641 -0.63104 -0.60076 -0.56593 -0.54082 -0.50033 -0.48585 -0.46687 -0.45030 -0.42587 -0.41668 -0.40733 -0.39715 -0.38450 -0.38268 -0.36244 -0.35615 -0.34688 -0.33714 -0.32361 -0.31720 -0.31651 -0.31040 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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 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 -18.79322 -18.75343 -13.99720 -10.02115 -9.95740 -9.95246 -9.90531 -9.90369 -9.90053 -9.89741 -9.88982 -9.88660 -9.88405 -1.02241 -0.94231 -0.83734 -0.77185 -0.73129 -0.69317 -0.66641 -0.63104 -0.60076 -0.56593 -0.54082 -0.50033 -0.48585 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0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:6,7,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s4;s4;s3s5;s1s2s5;s5;s8;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330667 0.000000 4.287057 2.678697 0.000000 1.506898 2.757974 5.259307 0.000000 2.395680 2.441646 2.464911 3.787944 0.000000 2.412866 4.157087 6.525075 1.530243 4.760459 0.000000 2.473664 3.275345 5.722299 1.535476 4.452997 2.571747 0.000000 3.735927 2.937473 1.380283 4.998397 1.445058 6.090961 5.561296 0.000000 1.395624 1.274546 2.902373 2.475409 1.473055 3.672537 3.192209 2.526375 0.000000 2.751053 3.708599 3.749467 4.256648 1.424919 4.862191 4.951783 2.477882 2.518256 0.000000 4.862930 4.364375 2.439251 6.242607 2.469024 7.204068 6.804476 1.431902 3.821928 2.821843 0.000000 4.152993 4.903977 4.248363 5.657814 2.467250 6.195682 6.305777 2.868173 3.811850 1.402568 2.456233 0.000000 5.024494 5.155407 3.721480 6.510420 2.837943 7.245965 7.113137 2.465988 4.310988 2.434685 1.401524 1.422754 0.000000 2.114202 2.393734 5.009738 1.105672 3.994957 2.191599 2.176437 5.001191 2.567270 4.732673 6.339246 6.117174 6.799388 0.000000 2.670563 4.756766 6.955479 2.181750 4.935169 1.104496 2.820878 6.346997 4.056539 4.757607 7.333055 6.010911 7.191685 3.108331 0.000000 3.392623 4.817988 7.339805 2.170435 5.756845 1.105176 2.846294 7.036087 4.554129 5.947444 8.211494 7.292735 8.318434 2.549101 1.792030 0.000000 2.643612 4.335644 6.504016 2.182001 4.723773 1.103422 3.523402 6.019267 3.785401 4.759078 7.061986 6.021870 7.061602 2.527398 1.791126 1.792430 0.000000 3.439662 4.062307 6.618438 2.177025 5.500297 2.840343 1.105754 6.572218 4.168054 6.024444 7.855440 7.390428 8.201415 2.546163 3.185062 2.668460 3.851657 0.000000 2.746133 2.772968 5.070683 2.184637 4.198745 3.521113 1.102854 5.088886 2.965034 4.930634 6.369826 6.231448 6.846719 2.491231 3.827924 3.846596 4.350984 1.788792 0.000000 2.714793 3.980408 6.176279 2.183241 4.616031 2.826534 1.104573 5.812326 3.603562 4.834106 6.914342 6.109221 7.036760 3.095459 2.626041 3.208306 3.825691 1.792361 1.797425 0.000000 2.347509 3.976600 4.622566 3.762353 2.162968 4.101893 4.491698 3.456458 2.702532 1.093530 3.915196 2.174691 3.435125 4.425549 3.839317 5.200425 4.031223 5.522674 4.700228 4.246241 0.000000 5.849167 5.042681 2.666961 7.169226 3.461693 8.197706 7.687248 2.183465 4.704824 3.918759 1.096920 3.450224 2.171207 7.171313 8.378095 9.176868 8.047994 8.713158 7.157154 7.850453 5.012113 0.000000 4.783248 5.856424 5.342577 6.251702 3.458741 6.578910 6.893858 3.962418 4.690726 2.173653 3.445956 1.094256 2.190569 6.822500 6.240986 7.681362 6.377999 7.961158 6.938873 6.562242 2.517114 4.351794 0.000000 6.091470 6.232707 4.598201 7.585682 3.934278 8.268587 8.173709 3.453337 5.407327 3.428940 2.161100 2.186116 1.096342 7.889462 8.163152 9.352181 8.052707 9.267608 7.905386 8.046624 4.345583 2.489907 2.522701 0.000000 3.879403 1.878719 1.027301 4.608640 2.634173 5.954928 5.032152 2.069858 2.502124 4.047332 3.356827 4.821981 4.532363 4.231539 6.490185 6.671125 6.002193 5.841052 4.344024 5.622632 4.742267 3.688014 5.901989 5.485312 0.000000 5.303034 3.614815 1.016481 6.257247 3.385931 7.531703 6.677261 2.087277 3.918771 4.562902 2.641068 4.834901 4.035504 5.958625 7.971660 8.331423 7.487928 7.548233 5.964282 7.136272 5.509328 2.430653 5.912541 4.736105 1.785916 0.000000 1.5668731 0.4579020 0.3763051 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= 153 153 153 153 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5075 LenP2D= 17248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.71D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.008140686533 -593.112775661771 -0.104634975238 -593.201236052877 -0.088460391106 -592.555240851540 0.645995201338 -593.244279023506 -0.689038171966 -593.304240324066 -0.059961300560 -593.307406645394 -0.003166321328 -593.307717791334 -0.000311145940 -593.307762463160 -0.000044671826 -593.307765662578 -0.000003199418 -593.307827826063 -0.000062163485 -593.307827862974 -0.000000036910 -593.307828024331 -0.000000161358 -593.307828117606 -0.000000093274 -593.307828142511 -0.000000024905 -593.307828143155 -0.000000000645 -593.307828143179 -0.000000000023 -593.307828143197 -0.000000000018 -593.307828143 18 5.911967209255e+02 -2.968888070463e+03 9.921883789280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68943153e-02 7.57886030e-02 -7.92835897e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008641767 -0.026960585 -0.001876040 0.017906569 0.036465268 0.008187163 -0.008280205 -0.017442143 -0.004726381 0.034773041 0.010970833 -0.001299662 0.016482295 -0.014220456 0.007652831 -0.007288915 -0.008867147 0.002847823 -0.000261158 0.006811499 -0.007777177 0.003702930 0.055443758 -0.000941437 -0.021533819 -0.013653343 0.000324364 -0.007845537 -0.017647931 -0.001562594 -0.019870837 -0.006398935 -0.005566098 0.002093581 -0.016860714 0.003766216 -0.008994502 0.005246932 -0.003716075 0.001957244 0.006416668 0.005124439 -0.001703150 -0.002438360 -0.006196934 0.004640031 0.003392895 -0.000832573 0.001605904 -0.002998371 0.005716642 0.005789837 0.000525602 -0.001605540 -0.001868936 0.005335373 0.003306731 -0.001063502 -0.005560638 -0.004685852 0.006770710 0.001110559 0.000478551 -0.002753443 0.005607913 -0.001596938 -0.001200010 -0.005843329 0.000852475 -0.006258737 -0.001383024 -0.001672443 0.004863248 0.001250965 0.007505265 -0.003020874 0.001696713 -0.001706758 0.055443758 0.011673735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.333753126023 -593.333812488817 -0.000059362794 -593.333809607762 0.000002881055 -593.333812798500 -0.000003190738 -593.333789510937 0.000023287563 -593.333789638787 -0.000000127850 -593.333789599042 0.000000039745 -593.333789692914 -0.000000093873 -593.333789702208 -0.000000009294 -593.333789702373 -0.000000000165 -593.333789702393 -0.000000000021 -593.333789702409 -0.000000000016 -593.333789702 12 5.903715657692e+02 -2.930531738364e+03 9.736408726664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.792646 -18.751049 -14.002447 -10.020276 -9.959392 -9.958364 -9.913820 -9.910049 -9.904577 -9.902765 -9.895458 -9.889567 -9.886495 -0.994125 -0.916623 -0.842186 -0.762476 -0.721765 -0.685728 -0.659903 -0.624860 -0.588460 -0.558163 -0.535922 -0.498862 -0.478248 -0.465157 -0.450395 -0.412963 -0.409578 -0.402542 -0.389407 -0.379953 -0.373464 -0.362660 -0.349575 -0.344122 -0.332824 -0.325852 -0.313942 -0.310386 -0.306594 -0.281697 -0.274457 -0.246368 -0.226398 -0.223026 -0.176971 -0.073375 -0.020423 0.013052 0.062760 0.076179 0.090080 0.109260 0.114481 0.118173 0.121009 0.133581 0.140762 0.146277 0.153301 0.161840 0.171397 0.179256 0.185313 0.192991 0.194752 0.207525 0.212341 0.217701 0.222491 0.257973 0.261554 0.265584 0.274286 0.278523 0.286827 0.292392 0.301227 0.317862 0.329453 0.337300 0.347385 0.350568 0.363524 0.366673 0.373674 0.380819 0.387120 0.393111 0.402901 0.403775 0.416538 0.424915 0.429122 0.436237 0.469391 0.482695 0.488087 0.500252 0.514644 0.534176 0.569387 0.588834 0.608882 0.619455 0.639997 0.681959 0.703809 0.716442 0.731140 0.767913 0.816880 0.842062 0.849035 0.880639 0.900874 0.928615 0.953709 0.955677 0.978088 0.981356 1.000084 1.037188 1.047446 1.064982 1.071620 1.103562 1.118281 1.122071 1.131962 1.146680 1.169585 1.216375 1.248126 1.268171 1.307615 1.333174 1.414558 1.487433 1.695525 1.779939 22.274229 22.486449 22.506473 22.579769 22.594499 22.627427 22.632891 22.675438 22.697097 22.777329 31.505439 41.533861 41.571132 29.115577 29.117359 22.045909 15.956695 15.956769 15.960845 15.953250 15.956259 15.954590 15.954943 15.955815 15.956207 15.956275 2.459061 2.760446 1.878007 1.577936 1.537775 1.632115 1.699903 1.365850 1.694671 1.449658 1.633061 1.489651 1.255872 1.456678 1.552346 1.767711 1.318540 1.343656 1.287032 1.258091 1.685345 1.311239 1.378176 1.025334 1.270564 1.440866 1.351073 1.427615 1.399097 1.866515 1.228719 2.291355 1.344468 2.399410 1.507453 1.822905 1.551782 1.851988 2.326738 1.328297 1.173252 1.329081 1.084411 1.184025 1.860324 1.231591 1.224973 1.440543 1.067150 1.275314 1.175265 1.228170 1.359974 1.138127 1.608156 1.642014 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6PY 6PZ 2 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85928 0.94717 0.91347 0.98500 1.17333 1.25806 0.18906 0.37051 0.47204 1.13248 0.85924 0.96483 0.87553 1.28729 1.04747 1.05291 0.45453 0.24279 0.41453 1.15906 0.83133 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0.51482 0.26745 0.51569 0.25620 0.51612 0.26011 0.46805 0.15786 0.49640 0.20418 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.300321 -0.331607 -0.684330 0.046496 0.069753 -0.687251 -0.685228 0.324848 0.237562 -0.317623 -0.395490 -0.267504 -0.195630 0.231988 0.221217 0.207578 0.233465 0.210537 0.252602 0.219608 0.266213 0.217731 0.228112 0.223763 0.374092 0.299419 0.00000 -6.85857161e-02 5.23460233e-02 -2.30022677e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1743 0.1331 -0.0585 0.2270 -60.6834 -71.8228 -80.5649 -5.8062 -1.5308 1.5745 10.3403 -0.7991 -9.5412 -5.8062 -1.5308 1.5745 -14.0334 1.2478 38.3046 -31.9646 5.8621 12.6731 7.8392 -1.6550 12.7595 -6.2300 -2643.9986 -710.8273 -240.9247 5.4017 76.1728 -27.7343 3.2621 88.4076 -26.0362 -570.0228 -563.2265 -180.4254 7.2238 21.0031 2.8448 0 -593.3337897 4.7E-9 6.462E-5 7.6877711,-0.5941338,-7.0936373,-4.316732,-1.1381399,1.1706155 C01 [X(C10H13N1O2)] -0.0685857 0.052346 -0.0230023 @ 0.000212249 0.000092753 -0.000043653 0.000011474 -0.000113909 -0.000019312 -0.000000554 -0.000072749 -0.000004828 -0.000094900 -0.000001613 -0.000059703 0.000000288 -0.000195539 -0.000050649 0.000034188 -0.000075585 0.000044728 0.000079109 0.000041527 -0.000123210 0.000005802 0.000199584 -0.000048778 -0.000146173 0.000140081 0.000118519 -0.000070620 -0.000050165 0.000045993 -0.000065103 -0.000149102 0.000000171 -0.000039088 0.000022190 -0.000042005 0.000064510 0.000026821 0.000041982 -0.000017405 0.000005775 0.000010963 -0.000004095 0.000035722 0.000019021 0.000007258 -0.000035192 0.000000507 0.000037492 0.000029346 -0.000010696 -0.000041616 -0.000019560 0.000037002 0.000007325 -0.000042841 0.000032450 0.000017779 0.000017112 0.000026653 -0.000021667 0.000055822 -0.000004054 0.000006058 0.000005230 -0.000008666 -0.000001496 0.000011444 0.000033457 0.000000984 0.000009799 -0.000017839 -0.000010131 0.000035647 0.000016862 0.000028331 0.000027401 0.000005085 166.11249999999995 AuxInfo=1/0/N:6,7,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s4;s4;s3s5;s1s2s5;s5;s8;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000087499 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:6,7,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s4;s4;s3s5;s1s2s5;s5;s8;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32283.inp" -scrdir="/scratch/" chk=000087499-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087499 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000066 0.042274 0.016390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.650703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.1855442655 156 364 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:6,7,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s4;s4;s3s5;s1s2s5;s5;s8;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330666 0.000000 4.287056 2.678697 0.000000 1.506898 2.757974 5.259306 0.000000 2.395679 2.441646 2.464911 3.787944 0.000000 2.412866 4.157087 6.525075 1.530243 4.760459 0.000000 2.473664 3.275344 5.722298 1.535475 4.452997 2.571747 0.000000 3.735926 2.937473 1.380283 4.998397 1.445058 6.090960 5.561295 0.000000 1.395623 1.274547 2.902373 2.475409 1.473054 3.672537 3.192209 2.526375 0.000000 2.751053 3.708600 3.749467 4.256649 1.424919 4.862191 4.951783 2.477882 2.518256 0.000000 4.862929 4.364375 2.439251 6.242607 2.469024 7.204067 6.804475 1.431901 3.821927 2.821842 0.000000 4.152993 4.903977 4.248363 5.657815 2.467250 6.195683 6.305777 2.868172 3.811850 1.402568 2.456232 0.000000 5.024494 5.155407 3.721480 6.510420 2.837943 7.245964 7.113136 2.465988 4.310987 2.434685 1.401523 1.422753 0.000000 2.114202 2.393733 5.009737 1.105673 3.994957 2.191599 2.176437 5.001191 2.567270 4.732673 6.339245 6.117174 6.799388 0.000000 2.670563 4.756765 6.955478 2.181750 4.935168 1.104495 2.820877 6.346996 4.056538 4.757607 7.333054 6.010911 7.191684 3.108330 0.000000 3.392623 4.817987 7.339804 2.170434 5.756844 1.105176 2.846293 7.036086 4.554129 5.947444 8.211493 7.292735 8.318434 2.549100 1.792030 0.000000 2.643612 4.335643 6.504015 2.182002 4.723772 1.103422 3.523401 6.019266 3.785401 4.759078 7.061985 6.021870 7.061601 2.527398 1.791126 1.792430 0.000000 3.439662 4.062307 6.618438 2.177025 5.500297 2.840343 1.105754 6.572218 4.168055 6.024445 7.855440 7.390428 8.201415 2.546164 3.185062 2.668460 3.851657 0.000000 2.746133 2.772967 5.070682 2.184637 4.198745 3.521114 1.102855 5.088886 2.965034 4.930634 6.369826 6.231449 6.846719 2.491232 3.827924 3.846595 4.350984 1.788792 0.000000 2.714793 3.980406 6.176278 2.183240 4.616031 2.826534 1.104573 5.812325 3.603562 4.834106 6.914341 6.109221 7.036759 3.095459 2.626041 3.208305 3.825691 1.792361 1.797425 0.000000 2.347509 3.976600 4.622566 3.762353 2.162968 4.101893 4.491698 3.456457 2.702532 1.093530 3.915196 2.174692 3.435125 4.425549 3.839317 5.200425 4.031222 5.522674 4.700229 4.246241 0.000000 5.849167 5.042681 2.666962 7.169227 3.461694 8.197707 7.687247 2.183466 4.704824 3.918759 1.096921 3.450224 2.171207 7.171313 8.378095 9.176867 8.047994 8.713159 7.157154 7.850453 5.012113 0.000000 4.783248 5.856424 5.342577 6.251703 3.458742 6.578910 6.893858 3.962418 4.690726 2.173653 3.445957 1.094257 2.190570 6.822500 6.240986 7.681362 6.377999 7.961158 6.938874 6.562242 2.517114 4.351795 0.000000 6.091470 6.232708 4.598201 7.585682 3.934279 8.268587 8.173709 3.453337 5.407327 3.428940 2.161101 2.186115 1.096343 7.889462 8.163152 9.352181 8.052706 9.267608 7.905385 8.046624 4.345583 2.489908 2.522701 0.000000 3.879403 1.878719 1.027301 4.608640 2.634174 5.954928 5.032152 2.069859 2.502124 4.047333 3.356827 4.821981 4.532363 4.231539 6.490184 6.671125 6.002193 5.841052 4.344023 5.622631 4.742268 3.688014 5.901990 5.485313 0.000000 5.303034 3.614816 1.016482 6.257247 3.385931 7.531703 6.677261 2.087277 3.918770 4.562901 2.641068 4.834901 4.035504 5.958625 7.971660 8.331423 7.487928 7.548233 5.964282 7.136272 5.509328 2.430653 5.912541 4.736105 1.785916 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:6,7,12,13,10,11,4,5,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;;s4;s4;s3s5;s1s2s5;s5;s8;s10;s11s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5668733 0.4579021 0.3763051 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= 5460 NPrTT= 27807 LenC2= 5075 LenP2D= 17248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.71D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.048772368461 -593.145813721931 -0.097041353469 -593.212307545074 -0.066493823143 -592.655918380665 0.556389164409 -593.282488524694 -0.626570144028 -593.325330274801 -0.042841750108 -593.333223515023 -0.007893240222 -593.333763491807 -0.000539976784 -593.333792116187 -0.000028624381 -593.333798304201 -0.000006188013 -593.333809220518 -0.000010916317 -593.333808999743 0.000000220775 -593.333809412326 -0.000000412584 -593.333809469960 -0.000000057634 -593.333809495246 -0.000000025286 -593.333809496278 -0.000000001032 -593.333809496299 -0.000000000021 -593.333809496312 -0.000000000013 -593.333809496 18 5.903714478026e+02 -2.930531515278e+03 9.736407137139e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 3.69D+02 1.33D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 1.12D+02 2.29D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 3.98D-01 7.61D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 1.27D-04 1.48D-03. 48 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 2.41D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 2.33D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 7.99D-16 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.359 -2.479 137.318 1.902 -3.967 68.210 299.077 -6.883 306.304 6.301 -17.269 100.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1025.800S 2017-06-15T14:28:04.000+02:00 -18.79266 -18.75105 -14.00244 -10.02029 -9.95939 -9.95837 -9.91382 -9.91005 -9.90458 -9.90277 -9.89546 -9.88957 -9.88650 -0.99413 -0.91663 -0.84219 -0.76248 -0.72177 -0.68573 -0.65990 -0.62486 -0.58846 -0.55816 -0.53592 -0.49886 -0.47825 -0.46516 -0.45040 -0.41297 -0.40959 -0.40254 -0.38941 -0.37995 -0.37347 -0.36266 -0.34958 -0.34412 -0.33283 -0.32585 -0.31394 -0.31039 -0.30660 -0.28170 -0.27446 -0.24637 -0.22640 -0.22303 -0.17697 -0.07338 -0.02043 0.01305 0.06275 0.07618 0.09006 0.10925 0.11447 0.11817 0.12101 0.13358 0.14076 0.14627 0.15329 0.16184 0.17137 0.17923 0.18531 0.19298 0.19474 0.20752 0.21234 0.21770 0.22248 0.25797 0.26152 0.26553 0.27428 0.27852 0.28683 0.29236 0.30120 0.31786 0.32944 0.33732 0.34736 0.35055 0.36351 0.36667 0.37366 0.38082 0.38713 0.39310 0.40288 0.40379 0.41653 0.42491 0.42910 0.43620 0.46939 0.48268 0.48810 0.50027 0.51465 0.53417 0.56935 0.58879 0.60889 0.61945 0.64002 0.68197 0.70382 0.71643 0.73112 0.76789 0.81686 0.84203 0.84898 0.88061 0.90086 0.92861 0.95369 0.95566 0.97805 0.98134 1.00009 1.03718 1.04744 1.06497 1.07162 1.10356 1.11828 1.12207 1.13195 1.14669 1.16956 1.21636 1.24808 1.26816 1.30760 1.33318 1.41458 1.48745 1.69552 1.77988 22.27422 22.48645 22.50647 22.57976 22.59449 22.62742 22.63289 22.67543 22.69709 22.77733 31.50544 41.53385 41.57112 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.300259 -0.331538 -0.684360 0.046577 0.069944 -0.687314 -0.685401 0.324928 0.237339 -0.317797 -0.395555 -0.267537 -0.195621 0.231974 0.221250 0.207605 0.233485 0.210574 0.252640 0.219642 0.266274 0.217753 0.228136 0.223758 0.374083 0.299421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.300259 -0.331538 -0.010856 0.278551 0.069944 -0.024974 -0.002545 0.324928 0.237339 -0.051523 -0.177802 -0.039401 0.028136 0.00000 6.87240688e-02 4.79678140e-02 3.10763247e-02 1.76358877e+02 -2.47881705e+00 1.37317663e+02 1.90158439e+00 -3.96718943e+00 6.82103856e+01 -4.1280 0.0004 0.0007 0.0008 3.9732 12.8649 46.1502 58.1101 100.4278 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 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 45.9466 58.0961 100.4269 112.5348 145.7761 195.4343 231.3863 236.1328 248.9807 291.0528 367.6785 393.8751 412.3586 429.3744 449.6350 464.8854 490.6692 525.4599 554.4336 654.8666 677.1660 729.7413 758.2806 773.8259 780.3982 782.7183 850.8995 853.4299 905.1139 926.1221 941.6058 961.9504 982.7184 1019.8677 1042.4943 1060.6755 1103.6107 1152.9049 1157.2156 1174.0128 1182.1216 1253.9618 1287.1352 1327.4620 1330.7479 1339.0561 1379.9961 1395.4949 1403.0308 1443.1522 1456.3964 1464.9794 1472.7105 1485.1057 1487.8995 1533.7437 1577.8936 1616.7157 1634.1626 2987.5300 2991.2572 3030.7054 3082.4861 3091.8720 3097.0842 3103.1106 3118.7848 3139.7166 3157.0900 3178.5103 3402.0525 3648.9336 3.0033 3.7688 5.7535 3.7488 5.2594 1.0221 1.3371 2.8706 3.3729 3.5181 3.1249 3.7748 4.9915 2.6208 2.3396 1.4027 3.2638 3.1087 6.7263 6.7074 4.4798 1.3032 1.6473 4.5163 2.0409 4.7467 4.9493 1.5175 2.6937 1.2330 1.3620 1.3623 1.3243 2.4093 3.5089 2.0055 1.7009 1.3057 2.0388 1.0825 1.8768 2.5948 1.8370 1.7247 1.9082 1.3537 1.2672 1.2442 5.8919 2.9848 1.0622 1.0516 1.0544 2.4175 1.0621 3.9688 6.9814 1.4704 7.1935 1.0356 1.0358 1.0864 1.0994 1.0987 1.1005 1.1006 1.0864 1.0917 1.0935 1.0978 1.0559 1.0946 0.0037 0.0075 0.0342 0.0280 0.0659 0.0230 0.0422 0.0943 0.1232 0.1756 0.2489 0.3450 0.5001 0.2847 0.2787 0.1786 0.4630 0.5057 1.2182 1.6948 1.2103 0.4089 0.5581 1.5934 0.7323 1.7134 2.1113 0.6512 1.3002 0.6231 0.7115 0.7427 0.7535 1.4765 2.2468 1.3294 1.2206 1.0226 1.6086 0.8791 1.5452 2.4040 1.7931 1.7906 1.9910 1.4302 1.4218 1.4276 6.8334 3.6626 1.3275 1.3297 1.3474 3.1415 1.3854 5.5007 10.2412 2.2644 11.3182 5.4460 5.4608 5.8795 6.1547 6.1881 6.2196 6.2439 6.2262 6.3404 6.4214 6.5345 7.2005 8.5868 0.2475 3.3020 0.2129 1.4390 0.0761 0.0365 1.7066 3.9062 1.1473 8.9697 3.5234 6.7827 5.2161 27.6330 23.4494 98.6114 3.7270 24.0371 1.3037 8.5561 17.3357 89.7326 126.6590 7.2365 5.5582 1.1009 6.0551 1.8571 14.2180 2.4774 0.1238 1.9511 0.0031 12.3416 206.8273 173.4669 76.2097 16.6943 12.8084 46.7383 34.9757 423.6755 10.8861 42.1344 4.7865 6.1482 35.1827 19.5946 7.7319 4.0773 6.7715 6.9014 4.5362 38.7775 24.1727 247.4532 84.7223 114.7215 207.9914 16.8466 27.2750 6.0252 5.6885 61.3578 21.6403 29.9424 8.2726 22.9578 18.0773 12.5535 114.6149 55.2244 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 -0.02 0.01 0.15 0.00 -0.02 -0.04 0.00 -0.01 -0.03 -0.03 -0.12 0.18 0.05 0.21 -0.09 -0.01 0.00 0.07 0.00 -0.02 -0.04 0.01 -0.02 -0.12 -0.01 0.01 0.09 0.01 -0.01 -0.11 0.01 0.01 0.00 -0.03 -0.13 -0.18 0.01 -0.02 0.33 -0.03 -0.15 0.19 -0.07 -0.29 0.21 0.05 0.20 -0.11 0.06 0.28 -0.25 0.07 0.32 0.05 0.02 -0.03 -0.20 -0.01 0.03 0.17 0.02 -0.02 -0.19 0.01 0.01 0.01 -0.02 0.00 0.10 -0.03 0.02 0.23 0.00 0.00 0.15 0.00 0.00 0.16 0.01 -0.01 -0.01 0.01 -0.01 -0.06 0.01 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