Gaussian 09 GINC-KIMIK2107 CBGUSER 000154542 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13350.inp" -scrdir="/scratch/" chk=000154542.chk nprocshared=8 mem=21GB #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 000154542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 4 6 5 7 9 12 5 6 13 7 14 8 15 9 16 9 10 11 17 12 18 19 1.4342 1.4369 1.4345 1.4366 1.3618 1.3499 1.5147 1.5174 1.0842 1.5171 1.0842 1.5133 1.0858 1.5159 1.0856 1.4157 1.4028 1.3879 1.0878 1.3786 1.0836 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 5 5 6 2 2 4 4 7 1 1 4 4 8 2 2 5 5 9 6 6 9 3 3 7 8 8 11 10 10 12 3 3 11 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 5 13 6 13 13 4 14 7 14 14 8 15 8 15 15 9 16 9 16 16 9 10 10 7 8 8 11 17 17 12 18 18 11 19 19 118.2958 115.5944 116.798 119.4068 116.6295 117.2715 115.538 116.7834 119.5477 116.5962 117.2443 117.2522 116.5535 118.5109 116.1417 117.1771 117.2518 116.5315 118.9732 116.3791 116.7519 122.378 120.4727 117.1481 116.9776 121.9309 121.0883 121.0739 119.8513 119.0745 117.5923 121.1156 121.292 123.9576 115.1674 120.875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 1 1 1 6 6 6 13 13 13 5 5 13 13 4 4 14 14 1 1 4 4 15 15 2 2 5 5 16 16 6 6 10 10 6 6 9 9 8 8 17 17 10 10 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 8 11 19 2 7 14 2 7 14 2 7 14 8 15 8 15 9 16 9 16 9 10 9 10 9 10 3 8 3 8 3 8 3 7 3 7 11 17 11 17 12 18 12 18 3 19 3 19 -179.0642 0.296 0.0412 179.9466 -136.3868 -70.0296 80.6993 -70.0337 -3.6765 147.0525 80.5411 146.8983 -62.3727 2.4438 150.1809 -147.9462 -0.209 2.3705 150.4661 -148.1733 -0.0777 66.683 -113.7193 0.1588 179.7564 -147.2481 32.3495 -113.7066 66.9275 179.5911 0.2253 31.6119 -147.754 179.1585 -1.5073 -0.4517 178.8824 -179.3348 0.4894 0.2833 -179.8924 0.0239 179.8967 -179.8017 0.0712 -0.1995 179.9002 179.9279 0.0276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3580 LenP2D= 13139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.15D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00876 0.01073 0.01441 0.01576 0.01964 0.02148 0.02161 0.02196 0.02281 0.02321 0.02357 0.02406 0.02902 0.03184 0.11014 0.13671 0.13806 0.14665 0.14993 0.15985 0.16004 0.16039 0.16525 0.16598 0.17475 0.21166 0.22247 0.23333 0.24022 0.24909 0.27271 0.28662 0.29116 0.29436 0.30556 0.30791 0.32455 0.35096 0.35277 0.35330 0.35455 0.35493 0.35557 0.36470 0.39057 0.39642 0.43784 0.47176 0.49590 0.52498 0.54131 RFO step: Lambda=-2.75411984D-06. 1 2 3 0.00132684 0.00000188 0.00000000 0.00000208 0.00000128 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.86965 2.90756 2.86751 2.90492 2.58068 2.58125 2.83978 2.82567 2.07332 2.82606 2.07284 2.81657 2.07335 2.82184 2.06854 2.69368 2.66889 2.66941 2.07129 2.67108 2.06746 2.07030 2.05332 2.00956 1.98903 2.07287 2.03122 2.07848 1.99212 1.99320 2.07500 2.03472 2.08053 2.02599 1.96060 2.10594 2.06618 2.02923 2.02347 1.97556 2.10192 2.09586 2.00485 2.10379 2.11959 2.05967 2.02678 2.15053 2.10587 2.08260 2.09693 2.10362 2.06959 2.11566 2.09790 2.15027 2.02173 2.11118 3.11936 -0.01986 -0.00437 3.13927 -2.42033 -1.21008 1.47874 -1.20260 0.00765 2.69647 1.46855 2.67880 -0.91557 -0.00446 2.69796 -2.66276 0.03966 0.01647 2.71622 -2.66037 0.03938 1.18257 -1.94090 -0.02425 3.13546 -2.73553 0.42418 -1.98083 1.15845 3.09832 -0.04559 0.37679 -2.76712 -3.09503 0.04904 0.02905 -3.11006 3.11006 -0.02160 -0.01385 3.13767 -0.00820 3.14148 3.12342 -0.01008 0.01827 -3.12547 -3.13133 0.00812 -0.00047 0.00002 -0.00042 -0.00008 -0.00006 -0.00007 -0.00007 -0.00003 0.00005 0.00001 0.00003 -0.00019 -0.00008 -0.00021 -0.00007 -0.00003 0.00004 -0.00003 0.00001 -0.00012 0.00000 0.00001 0.00010 0.00006 -0.00008 0.00001 0.00001 -0.00006 0.00009 -0.00008 0.00004 0.00000 -0.00008 0.00002 -0.00007 -0.00009 -0.00015 0.00026 0.00004 -0.00009 -0.00008 -0.00017 0.00026 0.00009 -0.00004 -0.00005 0.00004 -0.00006 0.00002 0.00007 -0.00004 -0.00003 -0.00005 -0.00003 0.00009 0.00000 -0.00004 0.00004 -0.00003 0.00001 0.00003 -0.00002 -0.00011 0.00000 -0.00009 0.00005 0.00016 0.00007 -0.00007 0.00004 -0.00005 -0.00015 -0.00002 -0.00005 0.00008 -0.00010 -0.00001 -0.00003 0.00007 -0.00017 -0.00019 0.00007 0.00006 0.00005 0.00003 -0.00014 -0.00017 0.00005 0.00002 0.00007 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00005 0.00001 -0.00002 0.00003 0.00010 0.00070 0.00015 0.00059 0.00000 -0.00013 0.00008 0.00036 -0.00015 0.00036 -0.00017 -0.00013 -0.00017 -0.00008 -0.00013 -0.00001 -0.00008 -0.00020 -0.00007 -0.00035 -0.00011 -0.00007 0.00007 -0.00016 -0.00013 0.00005 0.00014 -0.00015 -0.00033 -0.00008 -0.00008 0.00025 -0.00006 -0.00061 -0.00061 -0.00012 -0.00018 0.00083 -0.00065 -0.00052 -0.00005 -0.00018 0.00074 0.00011 -0.00002 -0.00009 0.00005 -0.00014 0.00008 0.00016 -0.00002 -0.00014 -0.00007 0.00003 0.00004 0.00005 -0.00007 0.00001 0.00025 -0.00018 -0.00036 -0.00020 0.00061 0.00061 0.00085 0.00079 0.00079 0.00103 0.00084 0.00084 0.00108 -0.00066 0.00088 -0.00080 0.00074 -0.00054 0.00095 -0.00087 0.00062 -0.00026 -0.00025 0.00027 0.00027 -0.00100 -0.00100 -0.00075 -0.00033 -0.00028 0.00014 -0.00149 -0.00107 0.00046 0.00001 0.00046 0.00000 -0.00020 -0.00036 -0.00020 -0.00036 -0.00029 -0.00028 -0.00013 -0.00012 0.00060 0.00043 0.00059 0.00042 -0.00207 0.00046 -0.00177 0.00003 -0.00011 -0.00016 -0.00019 -0.00003 0.00016 0.00014 0.00009 -0.00062 -0.00027 -0.00068 -0.00022 -0.00008 0.00009 -0.00007 0.00004 -0.00029 0.00000 0.00002 0.00043 0.00139 0.00011 0.00010 -0.00022 -0.00111 0.00108 0.00021 0.00035 -0.00012 -0.00117 -0.00066 -0.00008 -0.00060 -0.00127 0.00202 -0.00006 -0.00023 -0.00062 -0.00152 0.00197 0.00049 -0.00029 -0.00019 0.00009 -0.00028 0.00019 0.00039 -0.00021 -0.00019 -0.00027 -0.00028 0.00056 -0.00005 -0.00027 0.00032 -0.00304 0.00024 0.00116 -0.00103 0.00124 0.00221 -0.00025 0.00259 0.00356 0.00110 -0.00039 0.00058 -0.00188 -0.00291 -0.00203 -0.00010 0.00077 -0.00146 -0.00140 0.00078 0.00084 -0.00159 -0.00207 0.00000 -0.00049 -0.00008 -0.00057 0.00062 -0.00257 0.00172 -0.00147 0.00247 -0.00073 -0.00120 0.00223 -0.00073 0.00270 0.00032 0.00101 -0.00016 0.00053 0.00144 0.00036 0.00075 -0.00034 -0.00202 0.00028 -0.00095 0.00135 -0.00197 0.00117 -0.00163 0.00062 -0.00011 -0.00029 -0.00011 0.00033 0.00001 0.00050 -0.00008 -0.00075 -0.00044 -0.00076 -0.00035 -0.00009 0.00000 -0.00027 -0.00004 -0.00063 -0.00011 -0.00005 0.00050 0.00123 -0.00002 0.00015 -0.00008 -0.00126 0.00074 0.00013 0.00027 0.00013 -0.00123 -0.00128 -0.00069 -0.00072 -0.00146 0.00285 -0.00071 -0.00075 -0.00067 -0.00170 0.00271 0.00060 -0.00031 -0.00028 0.00014 -0.00042 0.00027 0.00055 -0.00023 -0.00033 -0.00034 -0.00025 0.00060 0.00001 -0.00034 0.00033 -0.00279 0.00006 0.00080 -0.00123 0.00185 0.00282 0.00060 0.00338 0.00435 0.00213 0.00045 0.00142 -0.00080 -0.00357 -0.00116 -0.00090 0.00151 -0.00200 -0.00045 -0.00009 0.00146 -0.00184 -0.00232 0.00027 -0.00022 -0.00108 -0.00156 -0.00013 -0.00290 0.00144 -0.00133 0.00098 -0.00179 -0.00074 0.00224 -0.00027 0.00270 0.00012 0.00065 -0.00036 0.00017 0.00115 0.00008 0.00061 -0.00045 -0.00142 0.00071 -0.00037 0.00176 2.86768 2.90873 2.86588 2.90554 2.58057 2.58096 2.83967 2.82600 2.07333 2.82656 2.07276 2.81582 2.07291 2.82109 2.06819 2.69360 2.66889 2.66914 2.07126 2.67044 2.06736 2.07025 2.05382 2.01079 1.98901 2.07302 2.03114 2.07723 1.99286 1.99333 2.07527 2.03485 2.07930 2.02472 1.95991 2.10523 2.06472 2.03208 2.02276 1.97481 2.10124 2.09416 2.00756 2.10439 2.11928 2.05939 2.02692 2.15011 2.10614 2.08315 2.09670 2.10329 2.06925 2.11541 2.09850 2.15027 2.02139 2.11152 3.11657 -0.01980 -0.00357 3.13804 -2.41848 -1.20726 1.47934 -1.19922 0.01200 2.69860 1.46900 2.68022 -0.91637 -0.00803 2.69680 -2.66366 0.04117 0.01447 2.71577 -2.66046 0.04084 1.18073 -1.94323 -0.02398 3.13525 -2.73661 0.42261 -1.98096 1.15555 3.09976 -0.04692 0.37776 -2.76891 -3.09577 0.05128 0.02878 -3.10736 3.11018 -0.02095 -0.01422 3.13784 -0.00705 3.14156 3.12403 -0.01054 0.01685 -3.12476 -3.13169 0.00988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000101 0.004673 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.137280e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 4 6 5 7 9 12 5 6 13 7 14 8 15 9 16 9 10 11 17 12 18 19 1.5186 1.5386 1.5174 1.5372 1.3656 1.3659 1.5027 1.4953 1.0972 1.4955 1.0969 1.4905 1.0972 1.4933 1.0946 1.4254 1.4123 1.4126 1.0961 1.4135 1.0941 1.0956 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 1 5 5 6 2 2 4 4 7 1 1 4 4 8 2 2 5 5 9 6 6 9 3 3 7 8 8 11 10 10 12 3 3 11 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 5 13 6 13 13 4 14 7 14 14 8 15 8 15 15 9 16 9 16 16 9 10 10 7 8 8 11 17 17 12 18 18 11 19 19 117.6467 115.1391 113.9631 118.7669 116.3803 119.0884 114.14 114.2021 118.8888 116.5807 119.2057 116.0808 112.3341 120.6617 118.3835 116.2665 115.9365 113.1912 120.431 120.0838 114.8694 120.5381 121.4436 118.0105 116.1261 123.2164 120.6573 119.3242 120.145 120.5283 118.579 121.2185 120.2008 123.2013 115.8368 120.9618 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0001|-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 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 12 12 9 9 1 1 1 6 6 6 13 13 13 5 5 13 13 4 4 14 14 1 1 4 4 15 15 2 2 5 5 16 16 6 6 10 10 6 6 9 9 8 8 17 17 10 10 18 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 8 11 19 2 7 14 2 7 14 2 7 14 8 15 8 15 9 16 9 16 9 10 9 10 9 10 3 8 3 8 3 8 3 7 3 7 11 17 11 17 12 18 12 18 3 19 3 178.726 -1.1377 -0.2507 179.8666 -138.6746 -69.3323 84.7258 -68.9038 0.4386 154.4966 84.1414 153.4838 -52.4582 -0.2556 154.5817 -152.565 2.2722 0.9435 155.6281 -152.4282 2.2564 67.7564 -111.2056 -1.3892 179.6489 -156.7344 24.3036 -113.4932 66.3743 177.5205 -2.6121 21.5883 -158.5442 -177.3323 2.81 1.6647 -178.1931 178.1936 -1.2375 -0.7938 179.7752 -0.4699 179.9934 178.9589 -0.5778 1.0467 -179.0765 -179.4118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.653795 0.000000 4.504538 3.484646 0.000000 1.434221 2.495117 4.359947 0.000000 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0.26521 0.27834 0.89139 1.26614 -1.01468 0.52954 0.24219 -0.50259 0.74624 0.58228 0.26733 -0.22021 0.74023 1.03034 0.59085 0.18589 -1.38906 -1.44959 -2.00155 -1.03014 1.23994 -0.73827 -0.38818 1.02758 1.14208 1.21579 -0.87637 -0.19573 0.30284 -0.17296 0.19602 -0.76413 -0.99283 0.32530 0.19325 -0.53233 -0.21509 -0.00740 -0.12290 0.83514 -0.94583 -1.62532 -1.35638 0.57427 -3.39205 0.58041 0.65742 -0.96493 -2.02514 0.00801 0.09875 -0.11126 -0.03665 -0.07866 -0.01823 0.05786 0.01287 -0.02301 -0.04494 0.01969 -0.08611 0.00831 -0.01603 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13262 0.85899 0.97373 0.94653 1.08311 1.20850 1.07069 0.28795 0.37342 0.30699 1.13262 0.85899 0.97394 0.94686 1.07470 1.21517 1.07168 0.28449 0.37812 0.30903 1.15975 0.83029 0.88866 0.74933 0.93190 1.15918 0.83934 -0.12258 0.29735 0.28000 1.17432 0.81406 0.76392 0.54102 0.92573 0.84638 0.82954 0.11288 0.03457 0.08807 1.17431 0.81409 0.76481 0.53053 0.92612 0.84584 0.83251 0.11120 0.03309 0.08746 1.17430 0.81401 0.75583 0.61417 0.85820 0.93283 0.81594 0.04413 0.17316 0.08906 1.17433 0.81399 0.76151 0.57882 0.85230 0.93361 0.81383 0.01065 0.16723 0.07483 1.17434 0.81388 0.75762 0.41160 0.91421 0.90753 0.78820 -0.13747 -0.18172 0.19027 1.17439 0.81387 0.76415 0.42711 0.88656 0.90259 0.77853 -0.03252 0.08868 0.22586 1.17437 0.81403 0.75943 0.50775 0.93182 0.94530 0.75164 -0.01093 0.20266 0.23289 1.17434 0.81411 0.75746 0.48711 0.94988 0.92762 0.76970 0.09556 -0.01758 0.21827 1.17438 0.81413 0.77093 0.47495 0.91720 0.93006 0.76252 0.14984 0.16497 0.20982 0.52044 0.23603 0.52017 0.23500 0.51963 0.24291 0.51706 0.23048 0.51897 0.22803 0.51745 0.23946 0.52132 0.22665 0.8051 -2.3766 0.5446 2.5677 -57.0245 -71.2377 -71.8604 -4.3397 0.8829 -8.5937 9.6831 -4.5301 -5.1529 -4.3397 0.8829 -8.5937 14.1669 -13.0387 -1.2645 7.1736 -3.9942 1.2702 -2.1454 1.1502 3.7833 13.8968 -1245.4707 -678.2171 -149.7482 -2.6068 -0.5911 -23.3673 -19.0285 -1.6003 8.9823 -360.8287 -281.0499 -139.2655 -28.0199 6.8022 1.5364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.785575 0.000000 4.493666 3.524444 0.000000 1.518555 2.534943 4.341196 0.000000 2.550121 1.517420 3.802562 1.502745 0.000000 1.538613 3.226625 3.804385 1.495280 2.580088 0.000000 3.251545 1.537218 2.427083 2.581888 1.495486 2.944848 0.000000 2.570063 3.228323 2.455519 2.594311 2.978775 1.490467 2.536212 0.000000 3.239055 2.569202 1.365637 2.978023 2.593927 2.532270 1.493255 1.425436 0.000000 3.605187 4.515318 2.838937 3.891585 4.390754 2.532255 3.811784 1.412315 2.432570 0.000000 4.786481 5.124223 2.445024 5.031846 5.211859 3.816838 4.266135 2.438067 2.773747 1.412590 0.000000 5.102475 4.680105 1.365937 5.166008 4.929344 4.269680 3.683041 2.780472 2.337067 2.429733 1.413473 0.000000 2.205246 3.069535 5.370241 1.097152 2.219717 2.243822 3.513216 3.538663 4.009975 4.740135 5.958975 6.174698 0.000000 3.093020 2.206910 4.636301 2.221839 1.096898 3.516042 2.245108 4.012756 3.539439 5.419680 6.211005 5.839290 2.628493 0.000000 2.203203 4.046969 4.639910 2.235934 3.531525 1.097168 3.982927 2.207409 3.462124 2.760082 4.155582 4.883527 2.550525 4.426124 0.000000 4.090037 2.210549 2.598638 3.545780 2.252960 3.986016 1.094627 3.455627 2.191540 4.609305 4.814723 3.954286 4.438353 2.579704 5.046948 0.000000 3.809289 5.272930 3.934991 4.246276 5.045372 2.759432 4.709671 2.179638 3.434557 1.096081 2.183983 3.431378 4.932863 6.060024 2.562938 5.581264 0.000000 5.684615 6.185336 3.422791 6.022260 6.289489 4.716794 5.358768 3.439733 3.867070 2.189611 1.094055 2.179600 6.906971 7.292917 4.888177 5.879144 2.536445 0.000000 6.152042 5.519142 2.090542 6.218812 5.864861 5.363853 4.517474 3.875417 3.310171 3.433562 2.188947 1.095556 7.234720 6.717328 5.969921 4.587861 4.354820 2.527463 0.000000 1.7882228 0.8791466 0.6508136 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3579 LenP2D= 13131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.20D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.442919757135 -551.466130028339 -0.023210271204 -551.523621515333 -0.057491486994 -551.534193674518 -0.010572159185 -551.538591510564 -0.004397836046 -551.538934440945 -0.000342930382 -551.538942132262 -0.000007691316 -551.538945157692 -0.000003025430 -551.538946302446 -0.000001144754 -551.538946499822 -0.000000197375 -551.538946460896 0.000000038925 -551.538946551306 -0.000000090409 -551.538946555173 -0.000000003867 -551.538946555292 -0.000000000119 -551.538946555306 -0.000000000014 -551.538946555306 0.000000000000 -551.538946555 16 5.497195276694e+02 -2.622415577166e+03 8.536543230328e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16743501e-01 -9.35041189e-01 2.14264325e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.013310404 -0.034737414 -0.055324337 -0.012610411 0.033594525 0.055495044 -0.012735266 0.010428037 -0.004031228 0.004698194 0.027920631 0.018544406 0.004864432 -0.028496217 -0.017721520 0.019355600 0.031827192 0.023484901 0.018983798 -0.026479997 -0.025576471 -0.010472009 -0.009692920 0.004340326 -0.008563377 0.009086013 -0.004074327 -0.010030038 -0.017231838 0.005279239 0.009168977 -0.013164744 0.002915397 0.009999541 0.022335082 -0.004984072 -0.009612869 -0.003179221 0.002950336 -0.009296418 0.003172447 -0.003076868 0.003124122 -0.009043345 0.002412735 0.005041879 0.008010269 -0.001506319 -0.001709234 -0.006158719 0.001297474 0.006312388 -0.002495312 0.000423799 0.006791095 0.004305531 -0.000848517 0.055495044 0.017431453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.556905665767 -551.556974220781 -0.000068555014 -551.556960404224 0.000013816557 -551.556980676469 -0.000020272245 -551.556980977215 -0.000000300746 -551.556981041107 -0.000000063893 -551.556981050886 -0.000000009779 -551.556981051214 -0.000000000327 -551.556981051283 -0.000000000069 -551.556981051293 -0.000000000010 -551.556981051 10 5.490583869205e+02 -2.609026241103e+03 8.474614896437e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 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= 9045 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 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 -18.789510 -18.786423 -14.015824 -9.977990 -9.975602 -9.972947 -9.968653 -9.965047 -9.952661 -9.945695 -9.941469 -9.934302 -0.980148 -0.962824 -0.883566 -0.759882 -0.731227 -0.672373 -0.650936 -0.613994 -0.579737 -0.571934 -0.515724 -0.493159 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0.56882 -0.48441 1.10398 0.38608 0.55730 0.31627 -0.62696 0.40521 -0.32692 -0.16942 0.01063 -1.25878 -0.37647 -0.82659 0.10980 0.11542 -0.00080 -2.26801 0.59906 -2.21550 0.27789 -0.77863 -0.26252 -1.24717 0.88527 1.13715 -0.60014 0.31176 0.46598 0.02681 0.21103 -0.69772 -1.03669 0.47930 0.57758 -0.32163 -0.11277 0.01559 0.14921 0.67673 -1.59458 0.78886 -1.43409 -2.12946 2.56378 0.47087 -0.77892 -1.27650 -1.81592 -0.10952 0.05739 -0.10833 -0.04284 -0.06810 -0.02008 -0.04358 -0.01254 -0.02330 -0.05074 0.01431 -0.08090 0.00171 0.01586 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13281 0.85886 0.98361 0.96914 1.08383 1.19081 1.00805 0.32945 0.40268 0.32643 1.13281 0.85886 0.98374 0.96974 1.07209 1.20553 1.00503 0.32418 0.41077 0.32560 1.15979 0.83025 0.89079 0.76452 0.92714 1.14047 0.84568 -0.10622 0.29491 0.28200 1.17441 0.81403 0.76366 0.56220 0.93198 0.84741 0.79410 0.10423 0.03061 0.09389 1.17440 0.81405 0.76461 0.55485 0.93216 0.84903 0.79489 0.10339 0.03044 0.09280 1.17438 0.81397 0.75453 0.65220 0.87650 0.93060 0.77403 0.02910 0.16784 0.10832 1.17441 0.81394 0.76077 0.61603 0.86961 0.93546 0.77022 -0.01092 0.16549 0.09500 1.17434 0.81389 0.75894 0.40029 0.91485 0.90507 0.79035 -0.16132 -0.19378 0.18030 1.17438 0.81385 0.76553 0.41359 0.88891 0.89993 0.78222 -0.04894 0.08890 0.21828 1.17441 0.81406 0.75881 0.53076 0.92213 0.93306 0.75231 0.00056 0.19495 0.23119 1.17440 0.81415 0.75762 0.51074 0.94035 0.90583 0.76531 0.09387 -0.00713 0.21736 1.17444 0.81417 0.77099 0.49738 0.90846 0.90838 0.76030 0.14133 0.16083 0.21374 0.51414 0.24373 0.51399 0.24168 0.51456 0.24968 0.51144 0.22955 0.51414 0.23477 0.51291 0.25108 0.51558 0.23641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.285666 -0.288362 -0.029322 -0.116526 -0.110624 -0.281473 -0.190010 0.417072 0.003348 -0.312238 -0.172502 -0.350036 0.242128 0.244321 0.235761 0.259012 0.251088 0.236017 0.248010 0.00000 4.27910282e-01 -8.99351625e-01 2.62634288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0876 -2.2859 0.6675 2.6180 -56.3031 -71.4185 -72.9769 -4.1289 0.9933 -9.2960 10.5964 -4.5190 -6.0774 -4.1289 0.9933 -9.2960 14.5734 -11.5811 -0.1260 8.5571 -2.7337 1.2425 -0.7255 0.7948 5.3583 13.9411 -1226.2373 -677.9258 -170.9393 -0.4331 -0.7393 -23.3652 -23.3876 0.2172 8.4618 -360.4720 -286.7046 -144.4849 -32.0610 8.4257 0.5667 0 -551.5569811 8.801E-9 2.533E-4 7.8781792,-3.3597997,-4.5183794,-3.0697427,0.7384866,-6.9113122 C01 [X(C9H7N1O2)] 0.4279103 -0.8993516 0.2626343 @ -0.000333341 0.000348118 0.000334416 -0.000235462 -0.000278764 -0.000409966 0.000042495 -0.000151701 0.000007863 0.000276355 -0.000271451 -0.000893950 0.000181366 0.000183416 0.000802952 0.000562978 -0.000128328 0.000470189 0.000549647 0.000093513 -0.000148218 -0.000341875 0.000082211 -0.000150435 -0.000234592 0.000011981 -0.000085055 0.000049334 0.000101702 0.000059023 0.000051186 0.000084319 -0.000127826 -0.000056622 -0.000057172 0.000183360 -0.000005769 -0.000052626 0.000064619 0.000020916 0.000052168 -0.000059679 -0.000233057 0.000049936 -0.000071371 -0.000250541 -0.000024255 0.000053457 -0.000002455 -0.000016625 -0.000009375 -0.000024619 -0.000052149 0.000020859 -0.000015944 0.000025706 -0.000040862 154.10179999999997 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000154542 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23909.inp" -scrdir="/scratch/" chk=000154542-Freq.chk nprocshared=8 mem=21GB #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 000154542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000897 0.000252 0.005523 0.002315 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.940575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.9493681505 134 316 134 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.785576 0.000000 4.493665 3.524444 0.000000 1.518556 2.534943 4.341196 0.000000 2.550121 1.517420 3.802562 1.502745 0.000000 1.538613 3.226625 3.804384 1.495280 2.580088 0.000000 3.251545 1.537217 2.427083 2.581887 1.495485 2.944847 0.000000 2.570063 3.228323 2.455519 2.594311 2.978775 1.490466 2.536212 0.000000 3.239054 2.569202 1.365638 2.978023 2.593927 2.532269 1.493255 1.425436 0.000000 3.605187 4.515317 2.838937 3.891584 4.390754 2.532254 3.811784 1.412314 2.432569 0.000000 4.786481 5.124224 2.445024 5.031846 5.211859 3.816837 4.266136 2.438067 2.773747 1.412591 0.000000 5.102475 4.680106 1.365937 5.166008 4.929344 4.269679 3.683042 2.780473 2.337068 2.429733 1.413473 0.000000 2.205246 3.069535 5.370241 1.097152 2.219717 2.243823 3.513216 3.538663 4.009975 4.740135 5.958975 6.174698 0.000000 3.093021 2.206910 4.636302 2.221839 1.096897 3.516042 2.245108 4.012756 3.539440 5.419680 6.211005 5.839290 2.628493 0.000000 2.203203 4.046969 4.639910 2.235934 3.531526 1.097169 3.982927 2.207408 3.462124 2.760082 4.155582 4.883528 2.550525 4.426124 0.000000 4.090036 2.210549 2.598639 3.545780 2.252959 3.986016 1.094627 3.455627 2.191540 4.609305 4.814724 3.954286 4.438352 2.579704 5.046949 0.000000 3.809289 5.272931 3.934991 4.246276 5.045373 2.759432 4.709671 2.179638 3.434557 1.096082 2.183983 3.431378 4.932863 6.060024 2.562938 5.581264 0.000000 5.684615 6.185337 3.422791 6.022260 6.289490 4.716794 5.358769 3.439734 3.867071 2.189612 1.094055 2.179600 6.906971 7.292918 4.888177 5.879144 2.536446 0.000000 6.152042 5.519142 2.090542 6.218812 5.864861 5.363852 4.517474 3.875418 3.310171 3.433562 2.188947 1.095555 7.234720 6.717328 5.969921 4.587861 4.354820 2.527463 0.000000 C9H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,10,12,8,9,6,7,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2/rA:19OON2CCCCC3C3C3C3C3HHHHHHH/rB:;;s1;s2s4;s1s4;s2s5;s6;s3s7s8;s8;s10;s3s11;s4;s5;s6;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.7882226 0.8791466 0.6508136 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= 3741 NPrTT= 19579 LenC2= 3579 LenP2D= 13131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.20D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -551.469829216814 -551.483072589363 -0.013243372548 -551.536660164352 -0.053587574989 -551.549129265439 -0.012469101087 -551.556446547464 -0.007317282024 -551.557046707508 -0.000600160045 -551.557051846342 -0.000005138834 -551.557058793511 -0.000006947169 -551.556984771547 0.000074021964 -551.556984810066 -0.000000038518 -551.556984909018 -0.000000098953 -551.556984954519 -0.000000045501 -551.556984962084 -0.000000007564 -551.556984962386 -0.000000000302 -551.556984962428 -0.000000000042 -551.556984962431 -0.000000000002 -551.556984962 16 5.490583623130e+02 -2.609026151105e+03 8.474614356790e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 2818572288 MDV= 2777587202 LenX= 2777587202 LenY= 2777568805 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.44D-15 1.67D-09 XBig12= 2.74D+02 8.90D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.44D-15 1.67D-09 XBig12= 7.06D+01 1.44D+00. 57 vectors produced by pass 2 Test12= 6.44D-15 1.67D-09 XBig12= 4.33D-01 8.95D-02. 57 vectors produced by pass 3 Test12= 6.44D-15 1.67D-09 XBig12= 3.05D-04 1.82D-03. 48 vectors produced by pass 4 Test12= 6.44D-15 1.67D-09 XBig12= 5.95D-08 2.33D-05. 4 vectors produced by pass 5 Test12= 6.44D-15 1.67D-09 XBig12= 5.37D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 6.44D-15 1.67D-09 XBig12= 9.84D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.427 -0.763 99.932 -0.232 6.999 58.642 263.809 0.359 207.610 -0.060 8.109 116.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT477S Fri Sep 1 03:17:37 2017 -18.78951 -18.78642 -14.01582 -9.97799 -9.97560 -9.97295 -9.96866 -9.96505 -9.95266 -9.94570 -9.94147 -9.93430 -0.98015 -0.96282 -0.88357 -0.75988 -0.73123 -0.67237 -0.65094 -0.61399 -0.57974 -0.57193 -0.51572 -0.49316 -0.48337 -0.44218 -0.43877 -0.42623 -0.41773 -0.38857 -0.37903 -0.36428 -0.35502 -0.34947 -0.34395 -0.30378 -0.29337 -0.27134 -0.24821 -0.23235 -0.22649 -0.21604 -0.08542 -0.08045 -0.01511 0.02109 0.04008 0.07927 0.08706 0.09999 0.10113 0.10549 0.11093 0.12274 0.12542 0.14172 0.16618 0.18512 0.19162 0.21065 0.21482 0.23388 0.24919 0.25741 0.27592 0.28685 0.29289 0.29679 0.29982 0.31894 0.32620 0.33533 0.34594 0.34843 0.35655 0.36058 0.37114 0.37552 0.38145 0.38557 0.39975 0.41291 0.44422 0.45195 0.45831 0.46966 0.50799 0.54075 0.55604 0.57175 0.58516 0.58595 0.63838 0.64469 0.65551 0.69156 0.71590 0.74403 0.75139 0.78923 0.80176 0.84360 0.86597 0.88876 0.91279 0.94299 0.96604 0.97254 0.98096 1.00974 1.03318 1.09659 1.11498 1.15484 1.20314 1.23025 1.29547 1.35567 1.39338 1.46452 1.58688 1.64086 22.26159 22.44187 22.49531 22.53606 22.55820 22.61633 22.62606 22.66637 22.72885 31.52946 41.45817 41.48719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C H H H H H H H -0.285666 -0.288363 -0.029304 -0.116512 -0.110604 -0.281460 -0.190008 0.417090 0.003298 -0.312242 -0.172492 -0.350047 0.242117 0.244313 0.235756 0.259015 0.251083 0.236017 0.248008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.285666 -0.288363 -0.029304 0.125606 0.133709 -0.045704 0.069007 0.417090 0.003298 -0.061159 0.063525 -0.102038 0.00000 -4.33948386e-01 9.03378519e-01 2.37773551e-01 1.40427347e+02 -7.62754193e-01 9.99324790e+01 -2.32198780e-01 6.99918077e+00 5.86417934e+01 -18.4327 -8.6270 -0.0007 0.0002 0.0008 10.6489 105.6541 118.0515 219.4115 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 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 105.6533 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