Gaussian 09 GINC-KIMIK2025 CBGUSER 000015427 EM64L-G09RevD.01 22-Apr-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 146.12439999999998 0 1 AuxInfo=1/0/N:9,5,6,11,12,8,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:25N2CC3C3CCC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s1s3;s3;s4;s7;s8;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26651.inp" -scrdir="/scratch/" chk=000015427.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 000015427 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 (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 2 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 4 7 3 4 5 6 7 8 9 13 14 15 16 17 18 10 11 19 20 21 22 12 23 12 24 25 1.3048 1.405 1.5049 1.5428 1.5265 1.5264 1.3994 1.3841 1.4946 1.0958 1.0966 1.0957 1.0959 1.0957 1.0966 1.3849 1.3962 1.0844 1.0925 1.0924 1.0933 1.397 1.0847 1.4045 1.0868 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 3 4 4 5 2 2 7 1 1 2 2 2 2 13 13 14 2 2 2 16 16 17 1 1 3 3 3 11 4 4 4 20 20 21 7 7 12 8 8 12 10 10 11 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 7 4 5 6 5 6 6 7 8 8 2 9 9 13 14 15 14 15 15 16 17 18 17 18 18 3 10 10 11 19 19 20 21 22 21 22 22 12 23 23 12 24 24 11 25 25 106.127 98.1861 111.8018 111.8042 111.1265 111.1344 112.0405 108.0357 130.5813 121.3831 115.1413 122.6299 122.2287 111.4302 111.5623 111.1712 107.5916 107.687 107.1857 111.431 111.1757 111.5621 107.6766 107.5916 107.1908 112.5099 126.5976 120.8925 118.0581 121.3674 120.5745 109.7395 109.7548 110.2134 109.3192 108.8913 108.8996 118.2332 121.2479 120.5188 120.704 119.7357 119.5603 120.7291 119.7177 119.5532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 4 4 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 1 1 1 2 2 2 1 1 3 3 3 3 19 19 7 7 23 23 8 8 24 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 4 4 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 9 3 10 7 8 7 8 7 8 1 9 1 9 1 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 10 1 10 11 19 11 19 20 21 22 20 21 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 0.027 179.9517 -0.0151 -179.9904 0.0157 -179.9802 -116.711 63.2932 116.7522 -63.2437 -0.0272 -179.9522 117.2208 -62.7042 -117.2808 62.7942 -62.8307 57.4484 177.0354 -171.4315 -51.1524 68.4347 63.5775 -176.1434 -56.5563 62.8235 -177.0523 -57.4559 171.4299 -68.4459 51.1505 -63.5834 56.5408 176.1371 -0.0024 179.9745 179.994 -0.0292 -179.9903 0.005 0.0142 -179.9904 -119.6834 120.1622 0.2295 60.236 -59.9184 -179.8511 179.9924 -0.0111 0.019 -179.9844 0.0096 179.9941 -179.9858 -0.0013 0.0047 179.9931 -179.9919 -0.0035 -0.0193 179.9923 179.9962 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4676 LenP2D= 16663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.10D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00416 0.00763 0.00836 0.00878 0.01514 0.01952 0.02067 0.02081 0.02097 0.02115 0.02210 0.02220 0.02230 0.04404 0.05538 0.05549 0.05657 0.05675 0.06562 0.07235 0.07327 0.07639 0.11692 0.13841 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16079 0.16091 0.19448 0.21621 0.22025 0.22710 0.24881 0.26695 0.28045 0.29484 0.29752 0.31893 0.33827 0.34060 0.34093 0.34142 0.34147 0.34163 0.34339 0.34528 0.34542 0.34941 0.35192 0.35219 0.35450 0.35581 0.39746 0.42533 0.42862 0.45606 0.46059 0.47664 0.49896 0.62943 RFO step: Lambda=-1.88812146D-06. 1 2 0.00082220 0.00000067 0.00000058 0.00000031 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 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.50417 2.72893 2.88934 2.93651 2.93748 2.93743 2.69143 2.65081 2.83481 2.08907 2.08682 2.08988 2.08907 2.08988 2.08681 2.65831 2.68515 2.07294 2.09294 2.09288 2.08104 2.67824 2.06837 2.67826 2.07100 2.07114 1.86368 1.73676 1.95549 1.95549 1.93954 1.93968 1.92976 1.87857 2.30154 2.10308 1.99680 2.13308 2.15330 1.92218 1.94029 1.93486 1.88625 1.88304 1.89554 1.92215 1.93489 1.94031 1.88302 1.88626 1.89554 1.94897 2.21252 2.12169 2.06695 2.11969 2.09654 1.94234 1.94254 1.91953 1.86141 1.89805 1.89829 2.05632 2.10243 2.12443 2.10793 2.08930 2.08595 2.11040 2.08804 2.08474 -0.00003 3.14125 0.00001 3.14159 -0.00002 3.14159 -2.05118 1.09043 2.05129 -1.09029 0.00003 -3.14124 2.06312 -1.07815 -2.06312 1.07880 -1.12644 0.96372 3.07405 -3.05216 -0.96200 1.14833 1.06842 -3.12460 -1.01427 1.12613 -3.07439 -0.96403 3.05193 -1.14859 0.96176 -1.06873 1.01393 3.12429 0.00001 -3.14157 3.14159 0.00001 3.14158 -0.00001 0.00000 -3.14159 -2.10236 2.10712 0.00217 1.03889 -1.03482 -3.13977 -3.14159 0.00001 -0.00001 3.14158 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14158 3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00023 0.00021 -0.00012 -0.00036 0.00024 0.00024 -0.00023 0.00012 0.00015 -0.00010 -0.00011 -0.00014 -0.00010 -0.00014 -0.00011 -0.00008 0.00001 -0.00007 -0.00007 -0.00006 -0.00012 0.00011 -0.00008 0.00004 -0.00003 -0.00005 0.00001 0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00015 0.00000 -0.00015 -0.00008 -0.00018 0.00026 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00017 0.00001 0.00017 0.00008 0.00001 -0.00009 0.00005 0.00005 -0.00005 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00013 0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00005 0.00007 0.00004 -0.00005 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00004 -0.00004 -0.00006 0.00005 0.00005 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00076 -0.00033 -0.00106 0.00031 0.00031 -0.00031 -0.00030 -0.00014 -0.00009 -0.00019 -0.00017 -0.00009 -0.00017 -0.00019 -0.00033 -0.00007 -0.00011 0.00007 0.00007 -0.00013 -0.00014 -0.00013 -0.00045 -0.00008 -0.00002 -0.00009 0.00047 0.00024 0.00023 -0.00006 -0.00007 -0.00069 0.00001 0.00044 -0.00045 -0.00012 -0.00042 0.00055 -0.00067 -0.00021 -0.00031 0.00039 0.00028 0.00057 -0.00067 -0.00031 -0.00021 0.00029 0.00039 0.00057 -0.00027 -0.00021 0.00048 0.00014 0.00006 -0.00020 0.00040 0.00039 0.00005 -0.00082 -0.00002 -0.00003 -0.00018 -0.00022 0.00040 0.00011 -0.00016 0.00005 -0.00011 0.00006 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00029 -0.00029 0.00027 0.00027 0.00000 0.00003 0.00050 0.00053 -0.00048 -0.00046 -0.00176 -0.00185 -0.00148 -0.00244 -0.00252 -0.00216 -0.00181 -0.00189 -0.00153 0.00176 0.00148 0.00185 0.00243 0.00215 0.00252 0.00180 0.00153 0.00189 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00035 0.00017 -0.00008 -0.00037 0.00014 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00031 -0.00062 -0.00086 0.00087 0.00090 -0.00021 0.00048 0.00039 -0.00021 -0.00020 -0.00032 -0.00021 -0.00032 -0.00020 0.00001 0.00011 -0.00008 -0.00020 -0.00018 -0.00026 0.00043 -0.00011 0.00046 -0.00002 -0.00013 -0.00006 0.00027 -0.00020 -0.00022 0.00043 0.00039 -0.00055 0.00019 0.00012 -0.00031 -0.00008 -0.00082 0.00090 0.00043 0.00027 -0.00001 -0.00001 -0.00008 -0.00064 0.00044 -0.00001 0.00027 -0.00007 -0.00001 -0.00064 -0.00032 0.00000 0.00031 0.00017 0.00022 -0.00038 0.00017 0.00018 -0.00052 0.00065 -0.00021 -0.00025 0.00013 -0.00004 -0.00008 0.00007 -0.00032 0.00025 -0.00037 0.00025 0.00012 0.00001 0.00030 -0.00001 0.00001 0.00000 0.00001 -0.00056 -0.00055 0.00051 0.00052 -0.00001 -0.00030 0.00007 -0.00022 -0.00005 -0.00034 0.00158 0.00203 0.00140 0.00112 0.00157 0.00094 0.00071 0.00116 0.00053 -0.00146 -0.00128 -0.00192 -0.00104 -0.00085 -0.00149 -0.00060 -0.00042 -0.00106 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00105 -0.00050 0.00032 -0.00073 -0.00018 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00059 0.00107 -0.00095 -0.00191 0.00118 0.00121 -0.00052 0.00018 0.00025 -0.00030 -0.00039 -0.00049 -0.00030 -0.00049 -0.00039 -0.00032 0.00004 -0.00018 -0.00013 -0.00011 -0.00038 0.00030 -0.00024 0.00000 -0.00010 -0.00015 -0.00015 0.00074 0.00004 0.00001 0.00037 0.00032 -0.00125 0.00020 0.00055 -0.00075 -0.00020 -0.00124 0.00144 -0.00024 0.00006 -0.00032 0.00039 0.00021 -0.00007 -0.00023 -0.00033 0.00006 0.00021 0.00038 -0.00007 -0.00059 -0.00021 0.00079 0.00031 0.00028 -0.00059 0.00057 0.00056 -0.00047 -0.00017 -0.00023 -0.00028 -0.00005 -0.00026 0.00032 0.00018 -0.00048 0.00030 -0.00048 0.00031 0.00017 0.00000 0.00027 -0.00001 0.00001 0.00000 0.00001 -0.00085 -0.00084 0.00077 0.00078 0.00000 -0.00027 0.00058 0.00031 -0.00053 -0.00080 -0.00018 0.00019 -0.00008 -0.00131 -0.00095 -0.00121 -0.00110 -0.00073 -0.00099 0.00030 0.00020 -0.00007 0.00139 0.00130 0.00102 0.00120 0.00111 0.00084 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00035 -0.00088 -0.00058 -0.00006 -0.00059 -0.00029 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 2.50476 2.72999 2.88839 2.93460 2.93866 2.93864 2.69091 2.65099 2.83506 2.08877 2.08643 2.08939 2.08877 2.08939 2.08643 2.65799 2.68519 2.07276 2.09282 2.09277 2.08066 2.67854 2.06813 2.67826 2.07090 2.07099 1.86353 1.73750 1.95553 1.95550 1.93991 1.94000 1.92851 1.87876 2.30209 2.10233 1.99660 2.13184 2.15475 1.92194 1.94036 1.93454 1.88664 1.88324 1.89548 1.92192 1.93456 1.94037 1.88323 1.88664 1.89547 1.94839 2.21231 2.12249 2.06726 2.11997 2.09596 1.94291 1.94310 1.91905 1.86124 1.89782 1.89801 2.05627 2.10217 2.12475 2.10811 2.08883 2.08625 2.10992 2.08835 2.08492 -0.00002 3.14152 0.00000 -3.14159 -0.00003 3.14159 -2.05203 1.08959 2.05206 -1.08951 0.00003 -3.14151 2.06370 -1.07784 -2.06365 1.07799 -1.12662 0.96391 3.07398 -3.05348 -0.96295 1.14712 1.06732 -3.12533 -1.01526 1.12643 -3.07419 -0.96410 3.05332 -1.14730 0.96279 -1.06753 1.01504 3.12513 0.00002 -3.14158 3.14159 -0.00001 3.14159 -0.00002 0.00002 -3.14159 -2.10271 2.10624 0.00159 1.03883 -1.03541 -3.14006 3.14158 0.00000 -0.00001 3.14159 -0.00002 3.14157 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000082 0.003807 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.173284e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 4 7 3 4 5 6 7 8 9 13 14 15 16 17 18 10 11 19 20 21 22 12 23 12 24 25 1.3252 1.4441 1.529 1.5539 1.5544 1.5544 1.4242 1.4027 1.5001 1.1055 1.1043 1.1059 1.1055 1.1059 1.1043 1.4067 1.4209 1.097 1.1075 1.1075 1.1012 1.4173 1.0945 1.4173 1.0959 1.096 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 3 4 4 5 2 2 7 1 1 2 2 2 2 13 13 14 2 2 2 16 16 17 1 1 3 3 3 11 4 4 4 20 20 21 7 7 12 8 8 12 10 10 11 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 7 4 5 6 5 6 6 7 8 8 2 9 9 13 14 15 14 15 15 16 17 18 17 18 18 3 10 10 11 19 19 20 21 22 21 22 22 12 23 23 12 24 24 11 25 25 106.781 99.5089 112.0414 112.0413 111.1275 111.1353 110.5668 107.6339 131.8684 120.4977 114.4083 122.2166 123.3751 110.1327 111.1706 110.8596 108.0743 107.8901 108.6066 110.131 110.8608 111.1718 107.8892 108.0745 108.6064 111.6679 126.7679 121.5641 118.4274 121.4495 120.123 111.288 111.2992 109.9807 106.6507 108.7503 108.7641 117.8185 120.4605 121.7209 120.7755 119.7083 119.5162 120.9168 119.6362 119.447 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 7 7 4 4 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 1 1 1 2 2 2 1 1 3 3 3 3 19 19 7 7 23 23 8 8 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 4 4 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 9 3 10 7 8 7 8 7 8 1 9 1 9 1 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 10 1 10 11 19 11 19 20 21 22 20 21 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -0.0015 179.9803 0.0005 -180.0003 -0.0012 179.9996 -117.5239 62.4769 117.5303 -62.4688 0.0017 -179.9798 118.2083 -61.7733 -118.2078 61.8106 -64.5405 55.2173 176.1304 -174.8761 -55.1184 65.7947 61.2159 -179.0264 -58.1133 64.5227 -176.1496 -55.235 174.8627 -65.8095 55.1051 -61.2337 58.094 179.0086 0.0006 -179.9987 179.9998 0.0006 179.9991 -0.0008 0.0001 -179.9999 -120.4564 120.7293 0.1241 59.5238 -59.2906 -179.8957 180.0002 0.0004 -0.0007 179.9995 -0.0006 179.9996 179.9994 -0.0004 0.0002 -179.9994 -180.0 0.0004 0.0005 -179.9999 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 146.12439999999998 AuxInfo=1/0/N:9,5,6,11,12,8,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:25N2CC3C3CCC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s1s3;s3;s4;s7;s8;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406963 0.000000 2.331966 1.504938 0.000000 1.304818 1.542840 2.303566 0.000000 3.459794 1.526515 2.510282 2.531471 0.000000 3.460275 1.526418 2.510238 2.531511 2.531600 0.000000 1.405030 2.351037 1.399437 2.166824 3.427947 3.428251 0.000000 3.635146 2.625037 1.384137 3.679500 3.257182 3.256818 2.427279 0.000000 2.457580 2.659681 3.756111 1.494646 3.213690 3.214573 3.613765 5.106764 0.000000 2.492462 3.674174 2.422114 3.509889 4.652451 4.653026 1.384932 2.831308 4.898386 0.000000 4.165618 3.841976 2.383970 4.591609 4.517727 4.517658 2.769895 1.396225 6.080742 2.435088 0.000000 3.725383 4.247219 2.764478 4.525246 5.087617 5.088033 2.387512 2.434101 5.995132 1.397013 1.404547 0.000000 4.316992 2.180231 2.805456 3.489987 1.095812 2.829557 3.985355 3.073783 4.261393 5.065739 4.371989 5.211188 0.000000 3.390622 2.182453 2.766116 2.729139 1.096572 3.490395 3.381818 3.518458 3.424837 4.477212 4.570696 4.969201 1.769072 0.000000 4.006121 2.176896 3.464675 2.859395 1.095677 2.770842 4.273423 4.288657 3.007369 5.574899 5.580740 6.118659 1.769427 1.764365 0.000000 4.317428 2.180206 2.805399 3.490071 2.829623 1.095879 3.985626 3.073319 4.262180 5.066273 4.371849 5.211567 2.688300 3.845763 3.163750 0.000000 4.006744 2.176890 3.464702 2.859626 2.770779 1.095709 4.273811 4.288366 3.008544 5.575520 5.580701 6.119089 3.163510 3.769588 2.558400 1.769390 0.000000 3.391486 2.182411 2.766154 2.729213 3.490465 1.096633 3.382416 3.518010 3.426217 4.478312 4.570701 4.970030 3.845799 4.337400 3.769650 1.769175 1.764498 0.000000 4.489255 2.935611 2.157355 4.273986 3.262206 3.261449 3.415408 1.084359 5.580825 3.915666 2.159979 3.418621 2.737736 3.701629 4.218763 2.736712 4.218086 3.700620 0.000000 3.158267 2.940272 4.161453 2.128508 2.935682 3.625727 4.192839 5.441065 1.092505 5.493443 6.494285 6.516140 3.994013 3.019862 2.480450 4.556405 3.275568 4.108105 5.801356 0.000000 3.160970 2.938281 4.161375 2.128639 3.620638 2.934713 4.194738 5.440616 1.092424 5.496248 6.494978 6.518245 4.551359 4.103151 3.268609 3.992597 2.478069 3.021868 5.799781 1.782312 0.000000 2.577021 3.563472 4.417357 2.135092 4.175281 4.174272 3.936681 5.800499 1.093339 5.055970 6.609283 6.298680 5.246578 4.204673 4.024301 5.245798 4.023487 4.202908 6.403969 1.778325 1.778351 0.000000 2.792484 4.505595 3.411369 4.015828 5.490442 5.491210 2.157092 3.915972 5.242369 1.084669 3.419368 2.160360 6.011648 5.220386 6.341947 6.012371 6.342786 5.221826 5.000326 5.889625 5.893411 5.172568 0.000000 5.252015 4.759675 3.373010 5.635112 5.301631 5.301467 3.856630 2.153131 7.114909 3.413654 1.086832 2.158733 4.969796 5.374019 6.366007 4.969533 6.365853 5.373867 2.486883 7.490667 7.491097 7.679674 4.309417 0.000000 4.632198 5.332384 3.851117 5.539578 6.144885 6.145386 3.375716 3.412557 6.985568 2.153560 2.158571 1.086727 6.235376 5.965213 7.184921 6.235842 7.185438 5.966194 4.308768 7.524024 7.526580 7.204640 2.486569 2.476733 0.000000 1.7809177 0.8024962 0.6312635 -9.89854 -9.89836 -9.89813 -9.89432 -9.89419 -9.89418 -9.89093 -0.88870 -0.77357 -0.74632 -0.68890 -0.67373 -0.64042 -0.63391 -0.58535 -0.54185 -0.51638 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0.000000 2.423348 0.000000 2.373319 1.528970 0.000000 1.325152 1.553936 2.353184 0.000000 3.506844 1.554448 2.556933 2.563659 0.000000 3.506922 1.554420 2.556907 2.563754 2.555425 0.000000 1.444085 2.384443 1.424241 2.224049 3.492364 3.492394 0.000000 3.692091 2.677382 1.402748 3.748419 3.327130 3.327053 2.454383 0.000000 2.475063 2.688828 3.814128 1.500114 3.254843 3.255305 3.673229 5.186279 0.000000 2.548755 3.733236 2.470789 3.586202 4.742582 4.742594 1.406718 2.872508 4.974139 0.000000 4.235986 3.912950 2.425783 4.678741 4.611382 4.611324 2.802068 1.420922 6.174813 2.466042 0.000000 3.795926 4.316967 2.813922 4.613629 5.184998 5.184974 2.418324 2.467497 6.086014 1.417263 1.417274 0.000000 4.372087 2.195759 2.848672 3.521444 1.105487 2.810000 4.055681 3.146641 4.297179 5.170137 4.478363 5.324051 0.000000 3.452906 2.208087 2.791026 2.787692 1.104296 3.524484 3.436861 3.546782 3.506558 4.550388 4.622561 5.036109 1.788595 0.000000 4.034674 2.205363 3.515630 2.869227 1.105917 2.796183 4.333031 4.371289 3.023091 5.659964 5.683814 6.217901 1.787816 1.794952 0.000000 4.372042 2.195711 2.848474 3.521485 2.810113 1.105486 4.055529 3.146341 4.297593 5.169927 4.478054 5.323777 2.611824 3.827381 3.152519 0.000000 4.034931 2.205353 3.515627 2.869488 2.796040 1.105916 4.333170 4.371172 3.023812 5.660086 5.683745 6.217932 3.152086 3.812582 2.580858 1.787804 0.000000 3.453001 2.208076 2.791149 2.787736 3.524496 1.104295 3.437008 3.546911 3.507073 4.550547 4.622721 5.036278 3.827389 4.383835 3.812614 1.788595 1.794949 0.000000 4.558869 3.002406 2.185564 4.353834 3.339038 3.338919 3.457920 1.096955 5.675765 3.969395 2.187878 3.459119 2.810614 3.729728 4.317853 2.810287 4.317624 3.729816 0.000000 3.209360 2.998650 4.252147 2.164110 2.997714 3.679111 4.287560 5.554742 1.107538 5.606084 6.625371 6.644604 4.055189 3.133799 2.505168 4.592972 3.297243 4.198066 5.928179 0.000000 3.210936 2.997245 4.251958 2.164223 3.675724 2.996806 4.288623 5.554358 1.107503 5.607628 6.625672 6.645704 4.589515 4.195040 3.292643 4.053940 2.503480 3.134524 5.927125 1.776552 0.000000 2.584317 3.591782 4.471071 2.142905 4.221405 4.220615 3.986044 5.873336 1.101237 5.117622 6.692897 6.377321 5.292079 4.291613 4.046222 5.291460 4.045639 4.290057 6.493758 1.795402 1.795529 0.000000 2.834022 4.556932 3.461368 4.078363 5.575064 5.575095 2.176682 3.966944 5.300467 1.094534 3.465949 2.199517 6.115508 5.296002 6.415660 6.115322 6.415838 5.296155 5.063865 5.983711 5.985840 5.214475 0.000000 5.331369 4.839576 3.420935 5.730317 5.402302 5.402229 3.897912 2.182555 7.218118 3.452300 1.095926 2.177194 5.084929 5.427665 6.480358 5.084601 6.480240 5.427823 2.514564 7.630954 7.631093 7.772572 4.365884 0.000000 4.711970 5.411234 3.909798 5.637028 6.251877 6.251854 3.415797 3.454108 7.084564 2.178543 2.176504 1.095998 6.360799 6.041390 7.293556 6.360516 7.293593 6.041566 4.354998 7.660865 7.662225 7.290845 2.534803 2.496017 0.000000 1.7375218 0.7749879 0.6100115 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= 144 144 144 145 145 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4666 LenP2D= 16587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.71D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.809520583777 -480.890178929025 -0.080658345248 -481.029178893763 -0.138999964737 -481.029481922508 -0.000303028745 -481.048547292376 -0.019065369868 -481.049484090062 -0.000936797686 -481.049539371900 -0.000055281838 -481.049549814414 -0.000010442513 -481.049444909437 0.000104904977 -481.049444973167 -0.000000063730 -481.049445068401 -0.000000095233 -481.049445132074 -0.000000063673 -481.049445141327 -0.000000009253 -481.049445141871 -0.000000000544 -481.049445141970 -0.000000000099 -481.049445141960 0.000000000010 -481.049445142 16 4.792688116591e+02 -2.483082021757e+03 8.397276614414e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.30199016e-01 9.71979645e-01 7.96236948e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005739797 -0.020665525 -0.000048074 -0.002544533 -0.009118680 -0.000012945 0.004314650 0.011767355 -0.000012745 0.025937256 0.005548391 0.000088519 0.004607764 0.002764814 0.008269131 0.004607767 0.002829083 -0.008326802 -0.013777616 -0.002738162 0.000038782 0.003428428 0.008089024 0.000001819 -0.008677562 -0.003321535 -0.000042894 -0.008590374 -0.013295499 -0.000009974 -0.014430237 0.002619608 0.000021308 -0.010017326 0.001597610 -0.000018216 -0.002716915 0.005471155 -0.000812574 -0.002779967 -0.002797013 0.004094142 0.006930740 0.001496964 -0.000736336 -0.002707082 0.005429691 0.000816590 0.006912525 0.001483760 0.000733281 -0.002760615 -0.002769349 -0.004065348 0.001011308 0.008375436 -0.000000602 0.007638123 0.003736645 0.005305723 0.007674930 0.003783647 -0.005283041 0.000479433 -0.004940804 -0.000001413 0.000817232 -0.007017293 0.000000318 -0.005220323 0.003593535 -0.000003430 -0.005877403 -0.001922860 0.000004782 0.025937256 0.006534138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -481.056356411716 -481.056414382785 -0.000057971069 -481.056391246529 0.000023136256 -481.056421835951 -0.000030589421 -481.056422952424 -0.000001116473 -481.056328920181 0.000094032243 -481.056329123255 -0.000000203074 -481.056329088614 0.000000034641 -481.056329133250 -0.000000044636 -481.056329134836 -0.000000001585 -481.056329135011 -0.000000000176 -481.056329135038 -0.000000000027 -481.056329135050 -0.000000000012 -481.056329135 13 4.785178582536e+02 -2.462216809475e+03 8.297731498663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -13.990891 -9.943225 -9.930573 -9.923845 -9.907251 -9.906303 -9.904708 -9.904390 -9.901756 -9.898358 -9.898350 -9.896918 -0.871824 -0.764975 -0.736458 -0.684682 -0.669052 -0.637653 -0.628199 -0.580295 -0.538786 -0.514604 -0.488562 -0.435114 -0.428303 -0.410441 -0.401632 -0.389264 -0.387134 -0.373020 -0.359737 -0.355079 -0.345181 -0.332829 -0.330707 -0.326154 -0.309461 -0.299425 -0.285185 -0.280447 -0.221432 -0.205955 -0.201199 -0.063770 -0.035536 0.000624 0.067936 0.095259 0.104153 0.109731 0.113316 0.115502 0.125909 0.129217 0.134826 0.142193 0.150406 0.164112 0.166331 0.171818 0.176086 0.190129 0.194681 0.195308 0.206756 0.215523 0.235778 0.241370 0.249930 0.255545 0.263335 0.282073 0.286791 0.293776 0.307944 0.322074 0.340377 0.344656 0.358938 0.364701 0.366822 0.369173 0.383947 0.391002 0.398684 0.405054 0.414051 0.422699 0.425192 0.428553 0.466677 0.466729 0.479236 0.486174 0.506106 0.526999 0.536944 0.566746 0.576817 0.598984 0.608466 0.627371 0.635990 0.662494 0.688044 0.701547 0.723884 0.749685 0.829110 0.869307 0.882581 0.920887 0.929014 0.943307 0.948374 0.976895 0.989356 1.030838 1.034812 1.067323 1.110361 1.122634 1.129637 1.138981 1.160963 1.170909 1.198139 1.221328 1.247843 1.287840 1.303252 1.343068 1.460630 1.505730 22.324127 22.490153 22.535894 22.586139 22.604546 22.619572 22.645273 22.678165 22.682896 22.736922 22.797075 31.560974 22.046301 15.955046 15.957686 15.952959 15.954550 15.952913 15.956152 15.956488 15.954804 15.956256 15.957119 15.955209 1.754469 1.557606 1.479490 1.514493 1.611298 1.623282 1.346208 1.479232 1.576594 1.468436 1.275734 1.250038 1.253771 1.316870 0.988876 1.180124 1.155820 0.957077 1.222963 1.186505 1.035946 1.282594 1.057088 1.470538 1.178994 1.441853 1.452350 1.249183 1.182222 1.851686 1.302106 1.591912 1.409479 1.678147 1.019587 1.196436 1.485453 1.156712 1.073910 1.291909 1.073992 1.054800 1.027927 1.298319 1.101741 1.463068 0.987173 1.458641 1.138033 1.098958 1.265109 1.240088 1.477819 1.213976 1.357111 1.022109 1.438296 1.238764 1.457153 1.281969 1.546518 1.471795 1.348501 1.641511 1.496620 1.522891 1.288045 2.019487 1.782814 1.901497 1.934021 2.199824 1.831075 2.214759 1.978125 2.257811 1.774161 2.128796 2.468014 1.538130 2.143831 1.480176 2.364766 2.822293 1.573286 2.386565 1.974463 1.780731 2.153163 2.887448 2.161284 1.938830 2.024355 2.046670 2.807397 2.797342 2.123823 2.796017 2.944735 2.946835 2.885412 3.186440 3.026541 2.760217 2.828267 3.013594 2.513143 2.650164 2.644097 2.578475 2.759751 2.723001 2.621167 2.590940 2.546284 2.973260 2.564573 2.641733 2.672642 3.439865 3.170284 3.853128 57.409860 57.413154 57.409828 57.405974 57.388069 57.397992 57.388519 57.403153 57.397402 57.397928 57.384693 80.066805 4.785178582536D+02 PT539.400S 2017-04-22T04:17:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N C C C C C C C C C C C H H H H H H H H H H H H H -0.006582 0.069308 0.325969 0.164525 -0.742277 -0.742189 -0.071121 -0.442346 -0.815036 -0.326221 -0.253041 -0.230499 0.226001 0.242065 0.218004 0.225975 0.217877 0.242060 0.244190 0.236900 0.236792 0.260285 0.258587 0.228740 0.232035 0.00000 -9.90630 -9.90471 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-0.48218 -0.00697 -1.89807 -2.29563 2.04344 -1.28488 0.00031 -0.32709 0.02641 -0.04159 0.66048 0.17800 -0.50587 -0.63267 0.09798 -0.00023 0.35123 0.62060 0.02887 0.82236 0.01059 0.10117 0.38545 -0.00344 -1.55263 -1.45973 2.22092 -0.00369 1.99150 1.39781 0.00072 -0.97113 -0.92453 -0.36350 2.56552 0.76675 -0.08021 -0.01755 -0.11010 -0.05372 -0.00073 0.00002 0.01430 0.02601 0.03059 -0.07112 -0.01552 -0.05194 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15988 0.83016 0.89508 0.77726 0.91174 1.14582 0.82900 -0.04466 0.26112 0.28216 1.17434 0.81383 0.71956 0.59212 0.86146 0.86879 0.85950 0.01833 0.02025 0.02014 1.17437 0.81383 0.75231 0.40288 0.90312 0.91857 0.77476 -0.11013 -0.17515 0.21544 1.17456 0.81390 0.77454 0.39337 0.90919 0.87748 0.71386 -0.09990 0.06409 0.19695 1.17426 0.81427 0.72452 0.71276 0.91703 0.90566 0.87691 0.21177 0.21603 0.16678 1.17426 0.81427 0.72452 0.71273 0.91703 0.90562 0.87697 0.21173 0.21598 0.16684 1.17441 0.81383 0.76506 0.40648 0.89315 0.89174 0.79261 -0.03240 0.11832 0.22780 1.17437 0.81404 0.74920 0.55679 0.91334 0.93850 0.76695 0.05912 0.21031 0.24949 1.17416 0.81431 0.72357 0.72267 0.88098 0.94368 0.92056 0.16989 0.25740 0.20960 1.17438 0.81406 0.75199 0.55002 0.91193 0.94630 0.75845 0.02466 0.15038 0.24103 1.17442 0.81415 0.75445 0.52764 0.92219 0.91869 0.75970 0.08755 0.03194 0.25291 1.17442 0.81416 0.75507 0.53540 0.93344 0.91035 0.75678 0.12312 -0.02865 0.25097 0.51019 0.26978 0.50961 0.25069 0.51079 0.27528 0.51019 0.26976 0.51079 0.27535 0.50961 0.25068 0.51593 0.24810 0.50632 0.25915 0.50635 0.25919 0.50611 0.23381 0.51303 0.23357 0.51603 0.26070 0.51587 0.25745 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.047554 0.051682 0.330006 0.181964 -0.719996 -0.719951 -0.050997 -0.432118 -0.816827 -0.323212 -0.243633 -0.225054 0.220036 0.239703 0.213931 0.220048 0.213856 0.239715 0.235972 0.234529 0.234463 0.260089 0.253400 0.223267 0.226682 0.00000 4.37111405e-01 9.80440108e-01 5.05704243e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1110 2.4920 0.0013 2.7285 -61.6026 -72.2058 -74.3006 1.7904 0.0026 0.0000 7.7671 -2.8361 -4.9310 1.7904 0.0026 0.0000 -23.8691 4.2228 -0.0184 -17.4056 -8.4746 -0.0037 3.1848 -3.5554 -0.0084 -0.0083 -1602.7598 -724.3845 -256.3908 -16.6565 -0.0390 -3.4042 -0.0163 -0.0257 -0.0608 -386.5189 -353.5315 -177.0842 -0.0172 -0.0243 -3.0829 0 -481.0563291 5.026E-9 1.906E-4 5.774638,-2.1085947,-3.6660433,1.3311064,0.0019528,-0.0000259 C01 [X(C11H13N1)] 0.4371114 0.9804401 0.0005057 @ 0.000069999 -0.000230507 -0.000003705 -0.000379459 -0.000889948 0.000013911 0.000452526 -0.000158400 -0.000000731 0.000147473 0.000749283 0.000006323 0.000106611 0.000255227 0.000223349 0.000109023 0.000255800 -0.000229438 -0.000508561 0.000316127 -0.000004028 -0.000071467 0.000035727 -0.000001210 0.000164081 -0.000133856 0.000004545 0.000204889 -0.000094756 0.000000130 -0.000014823 0.000050405 -0.000000191 -0.000242913 -0.000049690 0.000000755 0.000041113 -0.000091955 -0.000009809 0.000072636 0.000047535 -0.000075950 -0.000140554 -0.000032895 0.000016419 0.000041379 -0.000091060 0.000008992 -0.000139765 -0.000033940 -0.000016656 0.000071945 0.000047340 0.000075888 -0.000054747 -0.000060326 0.000000073 -0.000016188 -0.000062212 -0.000049052 -0.000014158 -0.000068877 0.000039952 -0.000020164 0.000121247 0.000000413 0.000024265 0.000074913 0.000000061 0.000050718 0.000013331 0.000000142 0.000046144 0.000031489 -0.000000182 146.12439999999998 AuxInfo=1/0/N:9,5,6,11,12,8,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:25N2CC3C3CCC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s1s3;s3;s4;s7;s8;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000015427 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:9,5,6,11,12,8,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:25N2CC3C3CCC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s1s3;s3;s4;s7;s8;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27027.inp" -scrdir="/scratch/" chk=000015427-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 000015427 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 (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 0.000187 0.005806 0.001396 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.399523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.8694863676 146 340 146 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:9,5,6,11,12,8,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:25N2CC3C3CCC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s1s3;s3;s4;s7;s8;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423347 0.000000 2.373319 1.528970 0.000000 1.325152 1.553935 2.353184 0.000000 3.506844 1.554449 2.556933 2.563658 0.000000 3.506922 1.554419 2.556907 2.563753 2.555425 0.000000 1.444085 2.384442 1.424241 2.224049 3.492364 3.492393 0.000000 3.692091 2.677382 1.402748 3.748419 3.327130 3.327053 2.454383 0.000000 2.475063 2.688829 3.814129 1.500115 3.254843 3.255305 3.673230 5.186279 0.000000 2.548755 3.733235 2.470789 3.586202 4.742581 4.742593 1.406717 2.872507 4.974139 0.000000 4.235986 3.912950 2.425783 4.678741 4.611382 4.611324 2.802067 1.420922 6.174813 2.466041 0.000000 3.795927 4.316967 2.813922 4.613629 5.184998 5.184973 2.418324 2.467497 6.086015 1.417264 1.417274 0.000000 4.372087 2.195760 2.848672 3.521443 1.105488 2.810000 4.055681 3.146641 4.297180 5.170136 4.478363 5.324051 0.000000 3.452905 2.208087 2.791025 2.787691 1.104296 3.524484 3.436861 3.546781 3.506558 4.550387 4.622560 5.036108 1.788595 0.000000 4.034674 2.205363 3.515629 2.869227 1.105916 2.796183 4.333031 4.371289 3.023091 5.659963 5.683814 6.217901 1.787816 1.794952 0.000000 4.372042 2.195711 2.848473 3.521484 2.810114 1.105486 4.055528 3.146340 4.297593 5.169926 4.478054 5.323777 2.611823 3.827381 3.152519 0.000000 4.034930 2.205353 3.515627 2.869487 2.796040 1.105916 4.333169 4.371172 3.023813 5.660085 5.683745 6.217932 3.152086 3.812582 2.580858 1.787804 0.000000 3.453002 2.208076 2.791150 2.787736 3.524496 1.104294 3.437007 3.546911 3.507074 4.550547 4.622721 5.036278 3.827388 4.383835 3.812613 1.788595 1.794948 0.000000 4.558869 3.002406 2.185564 4.353835 3.339039 3.338920 3.457920 1.096955 5.675766 3.969395 2.187878 3.459119 2.810614 3.729728 4.317853 2.810287 4.317624 3.729816 0.000000 3.209360 2.998650 4.252147 2.164109 2.997713 3.679110 4.287560 5.554742 1.107537 5.606084 6.625370 6.644605 4.055188 3.133799 2.505167 4.592972 3.297243 4.198065 5.928179 0.000000 3.210936 2.997245 4.251959 2.164222 3.675724 2.996807 4.288623 5.554358 1.107503 5.607627 6.625672 6.645704 4.589515 4.195040 3.292643 4.053940 2.503480 3.134524 5.927126 1.776551 0.000000 2.584316 3.591781 4.471071 2.142904 4.221405 4.220614 3.986043 5.873335 1.101236 5.117621 6.692897 6.377321 5.292079 4.291613 4.046221 5.291460 4.045638 4.290057 6.493758 1.795402 1.795528 0.000000 2.834021 4.556931 3.461368 4.078363 5.575064 5.575094 2.176682 3.966943 5.300467 1.094534 3.465949 2.199517 6.115507 5.296002 6.415659 6.115321 6.415837 5.296155 5.063865 5.983711 5.985839 5.214474 0.000000 5.331370 4.839576 3.420936 5.730318 5.402303 5.402229 3.897913 2.182555 7.218119 3.452301 1.095927 2.177195 5.084929 5.427665 6.480358 5.084601 6.480241 5.427824 2.514564 7.630954 7.631093 7.772572 4.365884 0.000000 4.711970 5.411234 3.909799 5.637029 6.251878 6.251854 3.415798 3.454108 7.084565 2.178543 2.176504 1.095998 6.360799 6.041390 7.293556 6.360516 7.293593 6.041567 4.354999 7.660865 7.662225 7.290845 2.534803 2.496018 0.000000 C11H13N 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 0 146.12439999999998 AuxInfo=1/0/N:9,5,6,11,12,8,10,4,3,7,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:25N2CC3C3CCC3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s1s3;s3;s4;s7;s8;s10s11;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7375221 0.7749878 0.6100115 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= 4851 NPrTT= 24601 LenC2= 4666 LenP2D= 16587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.71D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.834115577936 -480.906235411636 -0.072119833701 -481.034275100996 -0.128039689359 -481.033169610168 0.001105490827 -481.054553686828 -0.021384076659 -481.056295309103 -0.001741622275 -481.056414471196 -0.000119162093 -481.056427107549 -0.000012636352 -481.056428296397 -0.000001188848 -481.056328439599 0.000099856798 -481.056328607218 -0.000000167619 -481.056328584775 0.000000022443 -481.056328668279 -0.000000083504 -481.056328671530 -0.000000003251 -481.056328671607 -0.000000000077 -481.056328671696 -0.000000000089 -481.056328671691 0.000000000005 -481.056328672 17 4.785178346306e+02 -2.462216755922e+03 8.297731062521e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178121. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.68D-15 1.28D-09 XBig12= 3.56D+02 1.19D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.68D-15 1.28D-09 XBig12= 8.36D+01 1.89D+00. 75 vectors produced by pass 2 Test12= 5.68D-15 1.28D-09 XBig12= 3.28D-01 9.80D-02. 75 vectors produced by pass 3 Test12= 5.68D-15 1.28D-09 XBig12= 1.10D-04 1.25D-03. 40 vectors produced by pass 4 Test12= 5.68D-15 1.28D-09 XBig12= 1.73D-08 1.76D-05. 8 vectors produced by pass 5 Test12= 5.68D-15 1.28D-09 XBig12= 3.07D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 5.68D-15 1.28D-09 XBig12= 1.27D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 350 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.914 1.430 121.572 -0.010 -0.011 72.980 316.806 7.842 246.682 -0.019 -0.033 112.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1020.700S 2017-04-22T04:22:22.000+02:00 -13.99089 -9.94323 -9.93058 -9.92384 -9.90725 -9.90630 -9.90471 -9.90439 -9.90176 -9.89836 -9.89835 -9.89692 -0.87182 -0.76497 -0.73646 -0.68468 -0.66905 -0.63765 -0.62820 -0.58030 -0.53879 -0.51460 -0.48856 -0.43512 -0.42830 -0.41044 -0.40163 -0.38926 -0.38713 -0.37302 -0.35974 -0.35508 -0.34518 -0.33283 -0.33071 -0.32615 -0.30946 -0.29943 -0.28519 -0.28045 -0.22143 -0.20595 -0.20120 -0.06377 -0.03554 0.00062 0.06794 0.09526 0.10415 0.10973 0.11332 0.11550 0.12591 0.12922 0.13483 0.14220 0.15041 0.16411 0.16633 0.17182 0.17609 0.19013 0.19468 0.19531 0.20676 0.21552 0.23578 0.24137 0.24993 0.25554 0.26333 0.28205 0.28679 0.29378 0.30794 0.32207 0.34038 0.34466 0.35894 0.36468 0.36683 0.36918 0.38395 0.39101 0.39868 0.40504 0.41405 0.42271 0.42520 0.42856 0.46668 0.46673 0.47923 0.48616 0.50610 0.52700 0.53695 0.56675 0.57681 0.59898 0.60846 0.62737 0.63600 0.66250 0.68805 0.70154 0.72388 0.74969 0.82911 0.86931 0.88258 0.92089 0.92900 0.94331 0.94837 0.97689 0.98936 1.03084 1.03481 1.06732 1.11036 1.12263 1.12963 1.13898 1.16096 1.17091 1.19814 1.22133 1.24784 1.28784 1.30325 1.34306 1.46063 1.50573 22.32413 22.49015 22.53589 22.58614 22.60454 22.61957 22.64527 22.67816 22.68290 22.73692 22.79707 31.56097 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.047576 0.051612 0.329989 0.181985 -0.719991 -0.719947 -0.050956 -0.432098 -0.816803 -0.323198 -0.243637 -0.225055 0.220035 0.239704 0.213932 0.220047 0.213856 0.239717 0.235976 0.234522 0.234456 0.260084 0.253395 0.223267 0.226683 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.047576 0.051612 0.329989 0.181985 -0.046319 -0.046326 -0.050956 -0.196123 -0.087741 -0.069803 -0.020369 0.001628 0.00000 -4.53667754e-01 -9.72945905e-01 5.04876017e-04 1.69913881e+02 1.43002265e+00 1.21572142e+02 -9.78730915e-03 -1.06091025e-02 7.29795698e+01 0.0004 0.0004 0.0005 0.6945 9.6012 18.7000 82.7283 122.3569 148.7242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.7178 122.3552 148.6460 196.3544 228.2391 240.2034 256.4690 271.1379 274.6779 319.5900 345.3533 462.3938 472.2643 520.6693 554.7488 572.6109 628.2166 648.2177 675.9878 762.0881 778.2140 778.2338 843.8213 879.7074 934.4449 941.4480 945.4886 983.8774 996.7279 1000.3287 1014.1490 1040.4745 1070.3709 1107.0139 1145.5113 1150.2867 1163.9638 1198.5514 1243.5523 1265.3592 1296.0051 1373.6748 1388.4230 1396.8046 1403.4866 1440.9127 1449.3468 1454.4227 1456.8123 1464.2255 1471.0730 1481.2637 1484.8008 1548.5680 1596.8117 1622.7153 2970.9219 2975.9245 2978.1900 3040.5933 3069.4785 3074.0347 3083.3461 3086.7689 3109.0459 3115.9530 3131.5386 3150.4566 3165.8694 3.0249 2.8232 1.3196 1.6904 2.5102 1.1190 2.3310 1.1622 4.6555 2.5234 3.4701 3.0205 5.5738 3.3107 4.0458 3.5137 3.5056 6.1907 4.7310 1.5251 2.6956 2.6164 6.1992 1.4221 2.1945 1.4550 1.3950 1.3165 1.2916 1.9886 1.9665 1.5549 2.5151 1.5847 4.3818 1.9613 1.2657 2.8049 2.2445 3.1483 2.1048 1.1768 1.7622 1.2115 2.3859 2.3492 1.4328 2.0136 1.0489 1.0478 1.0479 1.0647 1.1022 5.4567 6.8429 7.6268 1.0387 1.0344 1.0347 1.0957 1.1003 1.0994 1.1008 1.1003 1.0974 1.0876 1.0889 1.0944 1.0990 0.0122 0.0249 0.0172 0.0384 0.0770 0.0380 0.0903 0.0503 0.2069 0.1519 0.2438 0.3805 0.7324 0.5288 0.7336 0.6788 0.8151 1.5326 1.2737 0.5219 0.9618 0.9336 2.6007 0.6484 1.1290 0.7598 0.7347 0.7508 0.7560 1.1724 1.1916 0.9918 1.6978 1.1442 3.3877 1.5290 1.0104 2.3740 2.0450 2.9700 2.0830 1.3084 2.0015 1.3926 2.7690 2.8737 1.7733 2.5095 1.3116 1.3235 1.3361 1.3763 1.4317 7.7097 10.2801 11.8325 5.4015 5.3974 5.4072 5.9684 6.1077 6.1210 6.1659 6.1771 6.2496 6.2218 6.2917 6.4001 6.4899 0.0842 4.1365 0.0067 0.0517 0.6271 0.0024 0.2378 0.1054 2.3966 2.6732 0.2145 5.9155 0.2391 1.4206 0.8734 2.7592 7.5176 2.9144 0.2027 57.0977 28.6628 5.1122 1.5817 1.2068 7.4731 0.3058 4.3003 0.0340 0.6268 8.5903 4.6481 1.4686 3.4672 7.3304 1.2352 1.5184 0.3704 6.3067 6.6564 2.9951 10.1408 12.9364 5.4386 10.4436 24.9234 27.6844 24.0531 0.6863 20.3811 4.3196 1.1536 12.8441 14.7786 57.2439 0.2428 0.8216 19.1624 22.5621 46.5891 17.2415 0.0054 53.7435 15.5413 33.9501 10.3464 6.3647 11.7075 27.9604 23.0161 7 6 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 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.04 0.09 0.12 0.09 -0.09 -0.12 0.09 0.00 0.00 0.07 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 0.08 0.10 0.12 0.15 0.17 0.21 0.01 0.09 0.13 0.18 -0.10 -0.12 0.15 -0.09 -0.13 0.18 -0.17 -0.21 0.01 0.00 0.00 -0.31 -0.12 -0.12 -0.28 0.12 0.12 -0.28 0.00 0.00 -0.02 0.00 0.00 0.30 0.00 0.00 -0.20 0.00 0.00 0.14 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.15 0.00 0.00 0.05 -0.13 -0.02 0.01 0.13 0.02 0.01 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.17 -0.12 -0.02 0.04 -0.23 -0.03 0.06 -0.13 -0.03 -0.10 0.12 0.02 0.04 0.13 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