Gaussian 09 GINC-KIMIK2023 CBGUSER 000163499 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:5,6,7,9,10,11,8,4,2,3,1/E:(1,2,3)(4,5)(9,10)/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:23ON2N2CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s4;s2;s3;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8269.inp" -scrdir="/scratch/" chk=000163499.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 000163499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 23 8 9 8 10 5 6 7 8 12 13 14 15 16 17 18 19 20 11 21 11 22 1.3505 0.9728 1.3266 1.3493 1.3266 1.3492 1.5441 1.5441 1.5455 1.5377 1.0963 1.096 1.0961 1.0962 1.096 1.0964 1.0963 1.0965 1.0964 1.3799 1.0853 1.3799 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 5 5 5 6 6 7 4 4 4 12 12 13 4 4 4 15 15 16 4 4 4 18 18 19 2 2 3 2 2 11 3 3 11 1 1 9 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 9 10 6 7 8 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 11 21 21 11 22 22 9 10 10 108.7604 113.1553 113.1552 109.1969 107.1757 109.6543 107.1626 109.6627 113.8638 111.0628 111.2908 111.7149 107.8546 107.414 107.2994 111.7132 111.2994 111.0619 107.2953 107.4024 107.864 111.3572 111.3727 111.3745 107.4375 107.4468 107.644 130.5423 114.7324 114.7253 123.7531 115.0305 121.2163 123.7577 114.7636 121.4786 122.1774 122.1863 115.6362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 9 9 8 8 10 10 8 8 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 2 2 21 21 3 3 22 22 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 8 8 9 9 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 9 10 3 4 11 21 2 4 11 22 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 1 10 1 10 1 9 1 9 -179.9999 0.0037 0.0102 -179.9832 0.0006 179.9955 -0.0057 179.9877 -0.01 -179.9884 179.2525 -60.5686 59.3469 -64.9839 55.1951 175.1106 59.0744 179.2534 -60.8311 -59.3377 60.5773 -179.2267 -175.1097 -55.1947 65.0012 60.8352 -179.2499 -59.0539 -58.5575 61.3468 -178.4748 58.5499 178.4542 -61.3674 179.9969 -60.0988 60.0796 59.9907 -120.0037 -59.9031 120.1024 -179.9509 0.0547 179.9897 -0.0136 -0.0048 179.9918 -179.9846 0.0187 -0.0077 179.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3922 LenP2D= 13966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.38D-03 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 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00267 0.00298 0.01357 0.02347 0.02353 0.02356 0.02357 0.02358 0.02428 0.02619 0.05017 0.05224 0.05400 0.05446 0.05477 0.05568 0.05590 0.05591 0.05758 0.12676 0.15128 0.15279 0.15740 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16376 0.16458 0.20861 0.23290 0.23879 0.25589 0.26861 0.28071 0.28160 0.28822 0.33224 0.33798 0.34076 0.34080 0.34088 0.34106 0.34111 0.34124 0.34125 0.34974 0.35309 0.35561 0.39100 0.47503 0.49044 0.52002 0.53075 0.54073 0.57846 0.62298 RFO step: Lambda=-2.04137312D-06. 1 2 0.00096545 0.00000058 0.00000044 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.63935 1.87178 2.60231 2.56255 2.58930 2.57549 2.94392 2.94390 2.92204 2.89951 2.08973 2.08944 2.08501 2.08501 2.08944 2.08973 2.09027 2.08546 2.08547 2.67915 2.06969 2.67221 2.07825 1.94499 2.06212 2.05404 1.90489 1.91862 1.88936 1.91864 1.88942 1.94216 1.93716 1.91664 1.92907 1.88598 1.89458 1.89944 1.92906 1.91663 1.93717 1.89945 1.89457 1.88597 1.90844 1.94320 1.94319 1.89761 1.89760 1.87258 2.15883 2.03620 2.08816 2.12365 2.05788 2.10165 2.13038 2.03573 2.11707 2.06624 2.17959 2.03735 -3.14159 0.00000 0.00002 -3.14157 -0.00001 3.14159 -0.00002 3.14157 0.00001 -3.14159 -3.11973 -1.03550 1.06034 -1.01415 1.07008 -3.11727 1.11057 -3.08839 -0.99255 -1.06039 1.03546 3.11968 3.11723 -1.07011 1.01412 0.99246 3.08831 -1.11065 -1.04870 1.04850 3.13731 1.04857 -3.13742 -1.04861 3.14157 -1.04442 1.04440 1.03158 -2.11002 -1.03120 2.11039 -3.14144 0.00016 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 -0.00002 -0.00005 0.00027 -0.00002 -0.00079 0.00052 -0.00001 -0.00001 0.00002 -0.00013 0.00000 -0.00002 0.00004 0.00004 -0.00002 0.00000 -0.00003 0.00004 0.00003 0.00021 0.00007 -0.00017 0.00002 0.00000 -0.00010 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00007 0.00002 -0.00003 0.00006 0.00001 -0.00005 -0.00002 0.00006 -0.00003 0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00005 0.00005 -0.00003 -0.00003 -0.00003 0.00017 -0.00024 0.00007 0.00000 0.00006 -0.00006 -0.00008 -0.00006 0.00013 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00004 0.00023 -0.00036 -0.00030 -0.00001 0.00022 0.00022 -0.00007 0.00002 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00005 -0.00007 -0.00003 -0.00003 0.00009 0.00002 -0.00039 -0.00004 -0.00012 -0.00012 0.00021 -0.00015 0.00005 0.00008 0.00005 0.00007 -0.00010 -0.00006 -0.00003 -0.00012 -0.00002 0.00021 0.00001 -0.00012 -0.00003 -0.00006 0.00001 0.00022 -0.00002 0.00014 -0.00005 -0.00005 -0.00005 -0.00005 0.00005 -0.00012 0.00009 0.00004 0.00016 0.00033 -0.00049 -0.00010 0.00008 0.00002 -0.00024 0.00027 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00071 -0.00079 -0.00086 -0.00072 -0.00080 -0.00088 -0.00076 -0.00084 -0.00091 0.00087 0.00079 0.00071 0.00088 0.00080 0.00072 0.00092 0.00084 0.00076 0.00007 0.00007 0.00006 -0.00006 -0.00006 -0.00007 0.00000 0.00000 -0.00001 -0.00006 -0.00007 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00056 -0.00017 -0.00159 0.00105 0.00004 0.00005 0.00007 -0.00047 -0.00003 -0.00009 0.00009 0.00010 -0.00009 -0.00003 -0.00012 0.00010 0.00010 0.00055 0.00023 -0.00050 0.00005 -0.00006 -0.00053 0.00013 -0.00014 -0.00014 -0.00019 -0.00014 -0.00021 0.00081 0.00011 -0.00017 0.00036 0.00013 -0.00032 -0.00012 0.00036 -0.00017 0.00011 -0.00013 -0.00032 0.00013 0.00001 0.00033 0.00033 -0.00031 -0.00030 -0.00009 0.00054 -0.00097 0.00042 0.00016 0.00050 -0.00065 -0.00036 -0.00046 0.00082 -0.00030 0.00024 0.00005 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00153 0.00165 0.00161 0.00117 0.00129 0.00126 0.00197 0.00209 0.00205 -0.00159 -0.00163 -0.00150 -0.00124 -0.00128 -0.00115 -0.00202 -0.00205 -0.00193 0.00021 0.00004 0.00037 -0.00014 -0.00032 0.00002 0.00002 -0.00016 0.00018 -0.00034 -0.00027 0.00005 0.00012 -0.00013 -0.00007 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00045 -0.00005 0.00079 -0.00053 -0.00189 0.00104 0.00025 0.00027 0.00000 -0.00044 -0.00009 -0.00017 0.00002 0.00002 -0.00017 -0.00009 -0.00020 0.00007 0.00007 0.00064 0.00025 -0.00089 0.00001 -0.00018 -0.00065 0.00034 -0.00030 -0.00009 -0.00011 -0.00010 -0.00014 0.00072 0.00006 -0.00020 0.00024 0.00011 -0.00011 -0.00011 0.00024 -0.00020 0.00006 -0.00012 -0.00010 0.00011 0.00015 0.00028 0.00029 -0.00036 -0.00035 -0.00004 0.00042 -0.00088 0.00046 0.00032 0.00083 -0.00115 -0.00046 -0.00039 0.00084 -0.00053 0.00051 0.00003 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00082 0.00086 0.00075 0.00045 0.00050 0.00039 0.00121 0.00125 0.00114 -0.00072 -0.00084 -0.00079 -0.00036 -0.00048 -0.00043 -0.00109 -0.00121 -0.00116 0.00028 0.00011 0.00044 -0.00021 -0.00038 -0.00005 0.00001 -0.00015 0.00017 -0.00040 -0.00034 0.00009 0.00015 -0.00014 -0.00009 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.63980 1.87173 2.60310 2.56202 2.58741 2.57652 2.94418 2.94416 2.92203 2.89906 2.08964 2.08927 2.08503 2.08503 2.08927 2.08964 2.09007 2.08553 2.08554 2.67979 2.06994 2.67132 2.07827 1.94481 2.06147 2.05438 1.90460 1.91853 1.88925 1.91854 1.88928 1.94288 1.93722 1.91644 1.92931 1.88608 1.89447 1.89933 1.92930 1.91644 1.93723 1.89934 1.89447 1.88608 1.90859 1.94348 1.94348 1.89725 1.89725 1.87253 2.15924 2.03532 2.08862 2.12397 2.05871 2.10051 2.12993 2.03534 2.11791 2.06570 2.18010 2.03738 3.14159 0.00000 -0.00002 -3.14155 0.00001 -3.14158 0.00002 3.14155 -0.00001 3.14158 -3.11891 -1.03464 1.06109 -1.01370 1.07057 -3.11689 1.11177 -3.08714 -0.99141 -1.06111 1.03462 3.11889 3.11687 -1.07059 1.01369 0.99137 3.08710 -1.11181 -1.04842 1.04861 3.13775 1.04836 -3.13780 -1.04866 3.14159 -1.04457 1.04457 1.03117 -2.11036 -1.03112 2.11053 -3.14158 0.00007 -3.14159 0.00001 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000785 0.000105 0.003225 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.856110e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 23 8 9 8 10 5 6 7 8 12 13 14 15 16 17 18 19 20 11 21 11 22 1.3967 0.9905 1.3771 1.356 1.3702 1.3629 1.5579 1.5578 1.5463 1.5344 1.1058 1.1057 1.1033 1.1033 1.1057 1.1058 1.1061 1.1036 1.1036 1.4177 1.0952 1.4141 1.0998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0005|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 11 8 8 5 5 5 6 6 7 4 4 4 12 12 13 4 4 4 15 15 16 4 4 4 18 18 19 2 2 3 2 2 11 3 3 11 1 1 9 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 9 10 6 7 8 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 11 21 21 11 22 22 9 10 10 111.4398 118.1508 117.6877 109.1423 109.9288 108.2523 109.9297 108.2558 111.2778 110.9909 109.8153 110.5273 108.0586 108.5514 108.8299 110.5269 109.8151 110.9917 108.8306 108.551 108.0582 109.3457 111.3372 111.3366 108.725 108.7244 107.2907 123.6916 116.6658 119.6427 121.6761 117.9081 120.4157 122.0619 116.6389 121.2992 118.3867 124.8815 116.7318 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 23 23 9 9 8 8 10 10 8 8 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 2 2 21 21 3 3 22 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 11 11 8 8 9 9 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 9 10 3 4 11 21 2 4 11 22 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 1 10 1 10 1 9 1 180.0 0.0002 0.001 -179.9989 -0.0004 -180.0003 -0.001 179.9989 0.0005 180.0 -178.7472 -59.3297 60.753 -58.1066 61.3108 -178.6065 63.6308 -176.9517 -56.8691 -60.7559 59.3273 178.7446 178.6041 -61.3127 58.1046 56.8639 176.9471 -63.6356 -60.0859 60.0744 179.7548 60.0784 -179.7612 -60.0808 179.9988 -59.8409 59.8395 59.105 -120.895 -59.0837 120.9164 -179.9911 0.009 -180.0 -0.0001 -0.0001 -180.0002 179.9999 0.0001 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 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-0.04468 0.00000 0.04551 0.00904 0.19484 -0.00124 0.28227 -0.09903 0.00016 0.23413 0.72402 0.00238 0.26257 -0.58156 -0.81953 0.62057 -0.73067 1.75147 0.29678 -0.00177 -0.03038 0.31395 -0.32179 -0.10442 -0.00056 0.09513 0.38728 -0.00037 -0.00270 0.16762 0.17474 -0.34762 0.00032 0.00522 0.14512 -0.03993 0.06923 0.41443 0.03764 -0.02344 0.04527 -0.03080 -0.00002 0.03635 -0.00820 -0.01324 -0.01121 0.01541 -0.00387 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13223 0.85949 0.94910 0.87596 1.04217 1.12612 1.31935 0.26138 0.30811 0.51415 1.15979 0.83015 0.89891 0.73320 0.99607 1.10664 0.83289 -0.00445 0.14878 0.26623 1.15980 0.83014 0.90113 0.71799 0.99686 1.10602 0.83287 -0.02607 0.15556 0.26566 1.17436 0.81394 0.72961 0.48341 0.84457 0.87480 0.85950 0.04832 -0.05584 -0.02272 1.17425 0.81425 0.72667 0.69428 0.91491 0.91974 0.87972 0.22230 0.22553 0.16222 1.17425 0.81425 0.72665 0.69433 0.91488 0.91962 0.87978 0.22226 0.22543 0.16238 1.17425 0.81420 0.72735 0.69232 0.90687 0.87633 0.92785 0.20276 0.14101 0.25259 1.17433 0.81395 0.77705 0.36348 0.94977 0.86985 0.76459 -0.05408 0.17115 0.24634 1.17431 0.81406 0.76751 0.48186 0.89435 0.97125 0.76499 0.12844 0.21058 0.20525 1.17428 0.81405 0.76404 0.46688 0.89972 0.95475 0.78824 0.18780 0.20070 0.23216 1.17427 0.81411 0.77637 0.20270 0.79752 0.98442 0.83163 -0.00548 -0.10160 0.19698 0.51541 0.26996 0.51505 0.26891 0.51322 0.24589 0.51318 0.24595 0.51506 0.26892 0.51538 0.27005 0.51579 0.28101 0.51399 0.26619 0.51400 0.26621 0.51724 0.21177 0.52111 0.22815 0.49124 0.14430 2.2107 1.5037 0.0010 2.6736 -58.9807 -67.3937 -67.1482 7.6543 -0.0009 0.0007 5.5268 -2.8861 -2.6407 7.6543 -0.0009 0.0007 40.4999 -2.9384 -0.0053 29.1155 29.6711 0.0073 9.3386 1.1481 0.0064 0.0051 -1757.5366 -456.3056 -245.7132 128.3959 -0.0035 2.9769 -0.0009 0.0086 -0.0014 -343.1079 -361.7722 -119.8699 0.0144 -0.0044 -4.5210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:5,6,7,9,10,11,8,4,2,3,1/E:(1,2,3)(4,5)(9,10)/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:23ON2N2CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s4;s2;s3;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671944 0.000000 3.730316 2.422229 0.000000 5.678650 2.479336 2.512231 0.000000 6.317873 2.967271 3.564569 1.557856 0.000000 6.317958 2.967140 3.564768 1.557842 2.538784 0.000000 6.447448 3.807873 2.784412 1.546275 2.541658 2.541661 0.000000 4.145539 1.377084 1.370200 1.534353 2.505683 2.505727 2.543058 0.000000 2.417339 1.356044 2.777492 3.729330 4.223137 4.223083 4.887052 2.344622 0.000000 2.491841 2.768041 1.362888 3.752872 4.662338 4.662524 4.145877 2.338872 2.411052 0.000000 1.396686 2.422386 2.429638 4.284183 4.984089 4.984171 5.077375 2.750235 1.417744 1.414072 0.000000 6.248465 3.349317 3.539865 2.209984 1.105837 3.513610 2.783663 2.789245 4.409170 4.556584 4.971256 0.000000 7.403432 3.973839 4.486716 2.194827 1.105682 2.767112 2.791709 3.472212 5.273513 5.671256 6.056261 1.789820 0.000000 6.101403 2.631534 3.965655 2.202207 1.103340 2.788827 3.506264 2.725299 3.841584 4.850945 4.852424 1.793490 1.796494 0.000000 6.101449 2.631350 3.965802 2.202189 2.788841 1.103339 3.506260 2.725308 3.841485 4.851086 4.852468 3.812782 3.126743 2.584009 0.000000 7.403500 3.973726 4.486880 2.194811 2.767084 1.105682 2.791726 3.472239 5.273458 5.671412 6.056324 3.782433 2.534403 3.126678 1.796500 0.000000 6.248662 3.349161 3.540247 2.209981 3.513618 1.105837 2.783665 2.789352 4.409128 4.556954 4.971446 4.381077 3.782450 3.812790 1.793484 1.789816 0.000000 7.513968 4.639358 3.884488 2.178910 2.771515 2.771462 1.106122 3.495177 5.822508 5.247161 6.131981 3.114151 2.563113 3.789042 3.789009 2.563072 3.114049 0.000000 6.359253 4.110692 2.718528 2.202419 2.800724 3.515261 1.103579 2.810200 5.040929 3.995487 5.045162 2.587449 3.161198 3.808807 4.370391 3.807691 3.805628 1.795868 0.000000 6.359237 4.110593 2.718626 2.202414 3.515262 2.800778 1.103582 2.810182 5.040848 3.995552 5.045147 3.805599 3.807709 4.370399 3.808832 3.161304 2.587507 1.795864 1.777566 0.000000 2.651520 2.104445 3.872495 4.583642 4.891030 4.890904 5.861618 3.332194 1.095233 3.417019 2.186726 5.124256 5.903328 4.293669 4.293487 5.903206 5.124096 6.736565 6.054840 6.054727 0.000000 2.791758 3.867164 2.100242 4.611516 5.558791 5.559034 4.709387 3.322222 3.427380 1.099764 2.196565 5.346015 6.527632 5.850740 5.850933 6.527847 5.346490 5.810205 4.417683 4.417799 4.357860 0.000000 0.990504 4.403105 3.932377 6.152038 6.876997 6.877142 6.715677 4.630695 3.259435 2.578430 1.985743 6.723985 7.954033 6.786586 6.786691 7.954158 6.724289 7.811793 6.532909 6.532931 3.623206 2.460931 0.000000 2.5329783 0.6614170 0.5941941 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= 131 131 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3915 LenP2D= 13867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.73D-03 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.860188440896 -495.921159083651 -0.060970642755 -496.076686099130 -0.155527015479 -496.081286147615 -0.004600048485 -496.091435086408 -0.010148938793 -496.092118172188 -0.000683085780 -496.092183606269 -0.000065434082 -496.092186030161 -0.000002423892 -496.092187449754 -0.000001419593 -496.092094039654 0.000093410100 -496.092094186661 -0.000000147007 -496.092094176915 0.000000009745 -496.092094243375 -0.000000066460 -496.092094248415 -0.000000005040 -496.092094248488 -0.000000000073 -496.092094248526 -0.000000000038 -496.092094248539 -0.000000000013 -496.092094249 17 4.945627100539e+02 -2.394659846172e+03 7.847784381665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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. 8.69754815e-01 5.91597161e-01 4.01501371e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028719286 -0.015880570 0.000003703 0.023229383 -0.016768890 0.000003595 0.023756830 0.018471711 -0.000008634 -0.017932023 0.000881534 -0.000026093 0.003828767 -0.006528954 0.003223264 0.003904551 -0.006621456 -0.003267809 0.008394598 0.003846978 0.000046820 -0.091133616 0.007917872 -0.000004374 0.004965521 -0.044188519 0.000002968 -0.003087490 0.034090584 0.000028548 -0.009304633 0.004491724 -0.000015540 0.001579550 0.003844395 0.005461512 -0.006096215 0.001827179 -0.001435307 0.003314940 -0.005149772 -0.000976400 0.003291046 -0.005079056 0.000986711 -0.006098587 0.001844151 0.001434445 0.001544222 0.003816007 -0.005420371 -0.005867391 -0.004820143 -0.000004062 0.002777404 0.003418065 0.003413921 0.002775479 0.003416949 -0.003439043 0.007319457 -0.004874454 -0.000001050 0.007917034 0.008753613 -0.000009629 0.012201889 0.013291053 0.000002824 0.091133616 0.015174825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.109688771482 -496.109720866416 -0.000032094934 -496.109716755403 0.000004111013 -496.109721539727 -0.000004784324 -496.109721676518 -0.000000136791 -496.109721683279 -0.000000006761 -496.109721683946 -0.000000000668 -496.109721683993 -0.000000000047 -496.109721684003 -0.000000000010 -496.109721684008 -0.000000000005 -496.109721684 10 4.937276135033e+02 -2.373382574806e+03 7.747423248339e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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. 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-0.03320 -0.01090 0.00000 0.00043 0.10040 -0.00028 -0.00659 0.00000 0.00000 0.01078 0.00000 0.00000 0.01160 -0.01541 0.00000 -0.07467 0.00000 0.00000 1.23775 0.00001 -0.66233 0.21082 0.14912 0.09085 0.00002 -0.24906 0.32312 -0.56823 -0.13518 -0.12155 0.00017 -0.11029 -0.00001 -0.34922 0.43763 -0.00038 -0.40908 0.39530 0.00004 0.00000 -0.02243 0.24193 -0.11393 -0.00021 -0.01593 -0.00005 0.15072 0.00009 0.22633 -0.21938 0.01731 0.00003 0.00002 0.00017 -0.32169 -0.49224 -0.51346 -0.00003 0.00702 0.18314 0.10773 0.03819 0.00000 -0.09524 -0.12028 0.00026 -0.28250 -0.12490 0.00001 0.50612 -0.55297 0.00000 0.46538 -0.55737 -0.79550 1.16845 0.67269 -1.22745 0.22656 -0.00014 -0.16562 0.15648 -0.24731 -0.07866 -0.00003 0.08060 0.37161 -0.00002 -0.00008 0.20441 0.09066 -0.29287 0.00005 0.01702 0.12108 -0.00607 0.05907 0.40181 0.02616 -0.01788 0.03870 -0.02793 0.03508 0.00001 -0.00606 -0.01192 -0.00712 0.01222 -0.00269 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13231 0.85944 0.95009 0.89446 1.00888 1.12870 1.31727 0.26319 0.33660 0.52456 1.15978 0.83025 0.89066 0.74571 0.98978 1.10835 0.82220 0.00783 0.18805 0.28153 1.15979 0.83025 0.89321 0.73687 0.98006 1.11343 0.82497 -0.02300 0.19798 0.27858 1.17438 0.81396 0.72915 0.49812 0.83250 0.87755 0.85872 0.05576 -0.06601 -0.01527 1.17428 0.81428 0.72564 0.70384 0.91272 0.91394 0.87167 0.21707 0.22057 0.16006 1.17428 0.81428 0.72564 0.70384 0.91271 0.91387 0.87176 0.21705 0.22046 0.16018 1.17426 0.81424 0.72599 0.70226 0.90599 0.87032 0.92665 0.19811 0.13333 0.25058 1.17449 0.81397 0.77775 0.39710 0.93489 0.83069 0.75140 -0.05790 0.15439 0.24718 1.17438 0.81411 0.76843 0.50074 0.88167 0.95571 0.75812 0.12182 0.18231 0.21072 1.17435 0.81415 0.76216 0.48183 0.88038 0.94137 0.78463 0.17194 0.17680 0.23884 1.17442 0.81415 0.77612 0.27986 0.76686 0.96709 0.81251 -0.01041 -0.08507 0.21018 0.51118 0.27551 0.51104 0.27820 0.50908 0.24705 0.50907 0.24704 0.51104 0.27821 0.51118 0.27551 0.51141 0.29084 0.51033 0.26902 0.51032 0.26903 0.51140 0.22469 0.51343 0.24417 0.48147 0.15519 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 O N N C C C C C C C C H H H H H H H H H H H H -0.415500 -0.024131 0.007862 0.241130 -0.714062 -0.714068 -0.701731 -0.023946 -0.368005 -0.426446 0.294274 0.213314 0.210765 0.243877 0.243887 0.210759 0.213310 0.197756 0.220655 0.220646 0.263909 0.242401 0.363344 0.00000 7.85128076e-01 5.61363179e-01 -2.30826715e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9956 1.4268 -0.0006 2.4532 -56.9849 -67.7569 -67.5273 7.8601 -0.0038 0.0000 7.1048 -3.6672 -3.4376 7.8601 -0.0038 0.0000 50.7166 -5.4385 -0.0180 28.5923 30.9024 -0.0182 8.4832 0.6983 -0.0019 -0.0090 -1762.2712 -472.7032 -247.6955 145.7399 -0.0412 2.8934 0.0449 0.0399 0.0541 -359.3196 -375.2208 -123.1802 -0.0099 0.0027 -4.6904 0 -496.1097217 3.804E-9 2.217E-4 5.2822205,-2.7264739,-2.5557467,5.8438001,-0.0028445,-0.0000207 C01 [X(C8H12N2O1)] 0.7851281 0.5613632 -0.0002308 @ 0.000000680 0.000012513 -0.000000065 -0.000025446 -0.000341029 0.000002079 -0.000915633 -0.000694661 0.000001610 0.000136741 -0.000010286 0.000005328 -0.000019907 0.000075101 -0.000044715 -0.000019368 0.000075626 0.000041808 -0.000049685 -0.000106022 -0.000001628 0.000313619 0.001020990 -0.000005565 -0.000234739 -0.000122176 -0.000000121 0.000726742 -0.000163640 -0.000000247 0.000018229 0.000314262 0.000000088 0.000013632 -0.000028556 0.000007268 0.000020789 -0.000009053 -0.000020289 0.000007772 -0.000034304 0.000052351 0.000007674 -0.000035360 -0.000052398 0.000020839 -0.000009607 0.000020292 0.000014000 -0.000028719 -0.000007192 0.000030883 0.000022148 0.000000523 -0.000017987 0.000045660 0.000022347 -0.000017960 0.000045010 -0.000021423 0.000082382 -0.000037970 -0.000000002 -0.000070072 0.000058169 -0.000000012 -0.000023186 -0.000048095 -0.000000040 140.09839999999997 AuxInfo=1/0/N:5,6,7,9,10,11,8,4,2,3,1/E:(1,2,3)(4,5)(9,10)/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:23ON2N2CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s4;s2;s3;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000163499 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:5,6,7,9,10,11,8,4,2,3,1/E:(1,2,3)(4,5)(9,10)/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:23ON2N2CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s4;s2;s3;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27288.inp" -scrdir="/scratch/" chk=000163499-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 000163499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001029 0.000222 0.004932 0.001727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.065405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 608.8028840923 134 312 134 41 41 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 23 23 23 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 0 140.09839999999997 AuxInfo=1/0/N:5,6,7,9,10,11,8,4,2,3,1/E:(1,2,3)(4,5)(9,10)/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:23ON2N2CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s4;s2;s3;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671944 0.000000 3.730316 2.422230 0.000000 5.678650 2.479336 2.512232 0.000000 6.317873 2.967271 3.564570 1.557857 0.000000 6.317958 2.967140 3.564769 1.557842 2.538784 0.000000 6.447448 3.807873 2.784412 1.546276 2.541659 2.541661 0.000000 4.145539 1.377084 1.370200 1.534353 2.505683 2.505727 2.543058 0.000000 2.417339 1.356044 2.777493 3.729330 4.223138 4.223083 4.887053 2.344623 0.000000 2.491841 2.768041 1.362888 3.752873 4.662338 4.662524 4.145877 2.338872 2.411052 0.000000 1.396685 2.422387 2.429638 4.284183 4.984089 4.984171 5.077375 2.750236 1.417745 1.414071 0.000000 6.248464 3.349317 3.539865 2.209984 1.105837 3.513610 2.783664 2.789245 4.409170 4.556583 4.971256 0.000000 7.403432 3.973840 4.486717 2.194827 1.105682 2.767113 2.791710 3.472212 5.273514 5.671257 6.056261 1.789820 0.000000 6.101403 2.631534 3.965656 2.202207 1.103340 2.788828 3.506264 2.725299 3.841584 4.850945 4.852425 1.793490 1.796494 0.000000 6.101449 2.631350 3.965803 2.202188 2.788841 1.103338 3.506260 2.725308 3.841485 4.851086 4.852468 3.812782 3.126743 2.584008 0.000000 7.403500 3.973726 4.486880 2.194810 2.767084 1.105682 2.791726 3.472239 5.273458 5.671412 6.056324 3.782433 2.534403 3.126678 1.796500 0.000000 6.248663 3.349162 3.540248 2.209981 3.513619 1.105837 2.783665 2.789352 4.409129 4.556955 4.971447 4.381078 3.782450 3.812791 1.793484 1.789816 0.000000 7.513967 4.639358 3.884488 2.178910 2.771515 2.771462 1.106122 3.495176 5.822507 5.247161 6.131981 3.114151 2.563113 3.789041 3.789008 2.563072 3.114049 0.000000 6.359253 4.110692 2.718529 2.202419 2.800724 3.515261 1.103579 2.810200 5.040930 3.995488 5.045163 2.587448 3.161198 3.808807 4.370390 3.807691 3.805629 1.795868 0.000000 6.359236 4.110593 2.718626 2.202414 3.515262 2.800778 1.103582 2.810181 5.040848 3.995552 5.045147 3.805599 3.807709 4.370400 3.808832 3.161305 2.587508 1.795864 1.777566 0.000000 2.651520 2.104445 3.872495 4.583642 4.891031 4.890904 5.861619 3.332194 1.095233 3.417019 2.186726 5.124256 5.903328 4.293669 4.293488 5.903206 5.124097 6.736565 6.054841 6.054727 0.000000 2.791758 3.867164 2.100242 4.611517 5.558792 5.559034 4.709387 3.322223 3.427381 1.099764 2.196565 5.346015 6.527632 5.850740 5.850933 6.527847 5.346491 5.810205 4.417683 4.417799 4.357860 0.000000 0.990504 4.403105 3.932376 6.152038 6.876997 6.877141 6.715677 4.630695 3.259435 2.578430 1.985742 6.723985 7.954033 6.786587 6.786691 7.954158 6.724289 7.811792 6.532909 6.532931 3.623206 2.460931 0.000000 C8H12N2O 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 0 140.09839999999997 AuxInfo=1/0/N:5,6,7,9,10,11,8,4,2,3,1/E:(1,2,3)(4,5)(9,10)/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:23ON2N2CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s4;s2;s3;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5329777 0.6614170 0.5941940 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= 4095 NPrTT= 20770 LenC2= 3915 LenP2D= 13867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.73D-03 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.890948935671 -495.943870402770 -0.052921467098 -496.092256399647 -0.148385996877 -496.099311634206 -0.007055234559 -496.108932054532 -0.009620420327 -496.109771216048 -0.000839161516 -496.109859821450 -0.000088605402 -496.109862618928 -0.000002797478 -496.109863981764 -0.000001362836 -496.109723353767 0.000140627997 -496.109723488372 -0.000000134604 -496.109723480809 0.000000007562 -496.109723582400 -0.000000101591 -496.109723587807 -0.000000005407 -496.109723587964 -0.000000000157 -496.109723588033 -0.000000000069 -496.109723588036 -0.000000000003 -496.109723588 17 4.937275976544e+02 -2.373382498180e+03 7.747422928452e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.31D+02 1.09D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 8.51D+01 2.33D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 3.85D-01 1.11D-01. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 1.56D-04 1.58D-03. 41 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 2.82D-08 2.05D-05. 6 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 1.87D-12 1.37D-07. 1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 4.98D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 324 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.243 2.878 99.239 0.000 0.000 67.151 245.741 2.664 204.182 0.000 0.000 103.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT776.300S Tue Sep 5 00:37:54 2017 -18.81923 -14.01374 -14.01278 -9.99268 -9.96963 -9.95966 -9.95603 -9.91491 -9.87454 -9.87453 -9.86932 -0.99822 -0.91352 -0.82097 -0.75012 -0.70478 -0.62209 -0.60679 -0.60395 -0.59483 -0.52351 -0.50916 -0.47920 -0.44001 -0.40513 -0.39580 -0.39334 -0.37586 -0.36890 -0.34558 -0.34543 -0.32593 -0.32094 -0.30625 -0.29727 -0.29092 -0.28008 -0.27901 -0.25168 -0.22468 -0.19778 -0.08346 -0.05740 0.00900 0.06444 0.08812 0.09987 0.11859 0.13135 0.13432 0.14076 0.14444 0.14990 0.16363 0.17319 0.17410 0.18151 0.18242 0.20758 0.21803 0.22045 0.22603 0.23605 0.25234 0.25592 0.26923 0.28850 0.29561 0.29658 0.30216 0.31014 0.31984 0.34037 0.34687 0.34961 0.35756 0.36793 0.39119 0.39639 0.40570 0.40805 0.42471 0.44575 0.45633 0.46438 0.50152 0.52335 0.53280 0.55671 0.58597 0.63105 0.63575 0.64872 0.67107 0.69843 0.71431 0.71497 0.74663 0.76593 0.82960 0.87085 0.88805 0.91493 0.93671 0.96040 0.98121 1.01387 1.03856 1.06358 1.09614 1.10918 1.14396 1.15481 1.17038 1.17208 1.19297 1.21366 1.27475 1.33472 1.39640 1.41663 1.50766 1.68862 22.32883 22.46687 22.55227 22.60063 22.63133 22.64054 22.66235 22.70883 31.48957 31.56068 41.48855 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 O N N C C C C C C C C H H H H H H H H H H H H -0.415501 -0.024136 0.007860 0.241144 -0.714071 -0.714077 -0.701740 -0.023932 -0.368001 -0.426452 0.294275 0.213316 0.210766 0.243877 0.243888 0.210760 0.213312 0.197755 0.220656 0.220648 0.263905 0.242405 0.363345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.052157 -0.024136 0.007860 0.241144 -0.046111 -0.046118 -0.062681 -0.023932 -0.104096 -0.184048 0.294275 0.00000 7.89478185e-01 5.55214518e-01 4.13672223e-05 1.40242526e+02 2.87795071e+00 9.92392894e+01 -6.66754433e-05 -8.02658511e-05 6.71512593e+01 -8.2530 -7.8743 -0.0009 -0.0006 0.0001 4.5226 36.2634 78.6036 181.8217 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 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