Gaussian 09 GINC-KIMIK2068 CBGUSER 000298461 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.08929999999992 0 1 AuxInfo=1/0/N:14,12,13,9,8,7,10,11,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23OOO1O1O1NC3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s1s6s9;s2s3s7;s8;s2;s13;s9;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14428.inp" -scrdir="/scratch/" chk=000298461.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000298461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 4 5 6 7 7 7 8 9 9 12 12 12 13 13 13 14 14 14 8 10 11 13 11 6 6 10 8 9 11 12 10 15 16 17 18 14 19 20 21 22 23 1.383 1.4202 1.3716 1.4752 1.2134 1.2203 1.215 1.4515 1.3957 1.4343 1.4587 1.4599 1.3761 1.0825 1.1088 1.1088 1.1033 1.512 1.1036 1.1036 1.0972 1.0992 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 4 4 5 8 8 9 1 1 7 7 7 10 1 1 6 2 2 3 8 8 8 16 16 17 2 2 2 14 14 19 13 13 13 21 21 22 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 13 5 10 10 9 11 11 7 12 12 10 15 15 6 9 9 3 7 7 16 17 18 17 18 18 14 19 20 19 20 20 21 22 23 22 23 23 105.2564 116.4405 126.1456 116.0303 117.8242 107.2855 125.7501 126.9644 110.4187 115.5113 134.07 105.9773 125.7184 128.3043 114.5777 111.0621 134.3603 121.9919 110.318 127.6901 111.3363 111.3351 113.1997 105.0915 107.731 107.7317 103.5586 107.5468 107.5457 113.7985 113.7984 110.0196 111.1832 111.5492 111.5495 107.8479 107.8478 106.6433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 13 13 11 11 11 4 4 5 5 9 9 11 11 8 8 11 11 8 8 9 9 1 1 1 7 7 7 7 7 15 15 2 2 2 19 19 19 20 20 20 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 10 10 11 11 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 14 14 14 7 12 6 9 3 7 14 19 20 1 9 1 9 1 12 1 12 10 15 10 15 2 3 2 3 16 17 18 16 17 18 1 6 1 6 21 22 23 21 22 23 21 22 23 -0.0003 -179.9998 179.9999 0.0001 0.0007 179.9954 -179.9924 -59.2219 59.2377 179.9926 -0.0076 -0.0057 179.994 0.0003 179.9997 179.9984 -0.0021 -0.0003 -179.9992 -179.9984 0.0028 179.9845 -0.0212 -0.0177 179.9765 121.5312 -121.5547 -0.0117 -58.4682 58.4459 179.9889 0.0001 -179.9997 179.999 -0.0008 -179.9979 -59.5707 59.5748 63.5592 -176.0136 -56.8681 -63.5564 56.8709 176.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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= 5253 NPrTT= 27349 LenC2= 4715 LenP2D= 16041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.24D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00697 0.01011 0.01296 0.01312 0.01559 0.01629 0.01639 0.01668 0.01849 0.02025 0.02067 0.02099 0.05195 0.05423 0.05727 0.05851 0.07565 0.07698 0.10101 0.11319 0.13481 0.14369 0.15175 0.16000 0.16001 0.16002 0.16057 0.16187 0.19421 0.21487 0.23562 0.24311 0.25000 0.25000 0.25000 0.25007 0.25292 0.26358 0.28334 0.31287 0.32534 0.32723 0.33035 0.33257 0.33290 0.33385 0.33776 0.33909 0.34034 0.35619 0.35991 0.36208 0.37630 0.38871 0.41211 0.43585 0.46315 0.48465 0.48777 0.55473 0.95980 0.96537 RFO step: Lambda=-1.60587002D-06. 1 2 0.00075564 0.00000033 0.00000088 0.00000085 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 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 2.64831 2.66049 2.63266 2.83145 2.37817 2.45437 2.44086 2.71268 2.65593 2.72271 2.78485 2.81202 2.61465 2.05183 2.08683 2.08682 2.08096 2.88048 2.08799 2.08799 2.08849 2.08447 2.08447 1.85684 2.02449 2.18672 2.02275 2.07371 1.88117 2.16951 2.23251 1.90110 2.04369 2.33840 1.84847 2.21596 2.21875 2.05801 1.93720 2.28798 2.16193 1.93724 2.18401 1.92977 1.92976 1.92542 1.85302 1.91225 1.91228 1.86344 1.88698 1.88697 1.96722 1.96722 1.88885 1.91278 1.93789 1.93789 1.89004 1.89004 1.89391 -0.00002 3.14159 -3.14159 0.00001 0.00005 3.14154 -3.14154 -1.02053 1.02064 -3.14116 0.00042 -0.00038 3.14120 0.00002 3.14159 -3.14159 -0.00002 -0.00001 3.14158 -3.14159 0.00001 -3.14153 -0.00005 0.00005 3.14153 2.11778 -2.11830 -0.00025 -1.02379 1.02331 3.14137 0.00000 -3.14158 3.14159 0.00001 -3.14158 -1.05433 1.05436 1.07224 -3.12369 -1.01501 -1.07223 1.01502 3.12371 -0.00010 0.00029 -0.00030 0.00001 -0.00021 -0.00040 -0.00018 0.00038 0.00005 0.00000 0.00024 -0.00011 0.00000 0.00004 0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00009 0.00009 0.00015 -0.00011 0.00002 0.00000 -0.00001 0.00008 -0.00009 0.00001 -0.00011 0.00007 0.00004 0.00006 0.00001 -0.00008 0.00007 -0.00019 0.00012 0.00020 -0.00012 -0.00008 0.00010 0.00010 -0.00001 -0.00010 -0.00005 -0.00005 -0.00009 0.00001 0.00001 0.00004 0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00011 0.00027 0.00025 0.00003 -0.00003 -0.00042 -0.00040 0.00107 0.00004 0.00007 0.00020 -0.00003 -0.00012 0.00005 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00009 0.00009 -0.00020 -0.00012 0.00036 -0.00027 -0.00010 -0.00004 0.00015 -0.00011 0.00016 0.00007 -0.00022 -0.00005 -0.00023 0.00029 -0.00041 0.00013 0.00028 0.00014 -0.00015 0.00001 0.00009 0.00009 -0.00007 0.00000 -0.00005 -0.00005 0.00009 0.00025 0.00025 -0.00017 -0.00017 -0.00020 0.00002 -0.00007 -0.00007 0.00003 0.00003 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00036 -0.00035 0.00033 0.00034 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00026 -0.00025 -0.00028 0.00026 0.00028 0.00025 -0.00024 0.00055 -0.00092 -0.00013 -0.00049 -0.00058 -0.00037 0.00019 0.00000 -0.00013 0.00037 -0.00048 0.00009 0.00003 0.00014 0.00014 -0.00001 -0.00008 -0.00008 -0.00008 -0.00018 0.00017 0.00017 0.00068 -0.00024 -0.00018 0.00022 -0.00004 0.00025 -0.00034 0.00010 -0.00046 0.00009 0.00038 0.00032 0.00024 -0.00057 0.00034 -0.00079 0.00045 0.00052 -0.00039 -0.00013 0.00060 0.00060 0.00021 -0.00067 -0.00039 -0.00039 -0.00085 -0.00048 -0.00047 0.00052 0.00052 0.00065 0.00036 0.00013 0.00013 -0.00010 -0.00010 -0.00043 0.00003 0.00001 0.00000 0.00000 -0.00019 0.00021 0.00000 -0.00013 0.00013 -0.00008 -0.00007 0.00006 0.00006 -0.00004 -0.00002 -0.00003 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00021 0.00020 -0.00019 0.00022 0.00005 -0.00004 0.00000 0.00002 -0.00007 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00018 -0.00019 0.00083 0.00101 0.00064 -0.00083 -0.00064 -0.00102 -0.00035 0.00082 -0.00068 -0.00010 -0.00052 -0.00101 -0.00077 0.00126 0.00003 -0.00006 0.00057 -0.00051 -0.00004 0.00009 0.00015 0.00015 0.00001 -0.00008 -0.00007 -0.00007 -0.00018 0.00026 0.00026 0.00048 -0.00036 0.00018 -0.00005 -0.00013 0.00021 -0.00019 -0.00001 -0.00030 0.00015 0.00015 0.00027 0.00001 -0.00028 -0.00007 -0.00066 0.00072 0.00066 -0.00054 -0.00012 0.00069 0.00069 0.00014 -0.00068 -0.00044 -0.00044 -0.00076 -0.00023 -0.00022 0.00035 0.00035 0.00045 0.00038 0.00006 0.00006 -0.00007 -0.00007 -0.00038 0.00004 0.00002 0.00000 -0.00001 -0.00019 0.00021 0.00000 -0.00014 0.00014 -0.00044 -0.00042 0.00039 0.00040 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00021 0.00019 -0.00020 0.00021 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00020 -0.00021 0.00056 0.00077 0.00036 -0.00057 -0.00036 -0.00077 2.64796 2.66131 2.63199 2.83136 2.37765 2.45336 2.44009 2.71394 2.65596 2.72265 2.78543 2.81151 2.61462 2.05192 2.08698 2.08697 2.08097 2.88041 2.08792 2.08792 2.08831 2.08473 2.08473 1.85732 2.02414 2.18690 2.02270 2.07358 1.88137 2.16932 2.23249 1.90079 2.04384 2.33856 1.84874 2.21597 2.21847 2.05794 1.93654 2.28870 2.16259 1.93670 2.18389 1.93046 1.93045 1.92556 1.85234 1.91180 1.91183 1.86268 1.88675 1.88675 1.96757 1.96756 1.88930 1.91316 1.93795 1.93795 1.88997 1.88997 1.89353 0.00002 -3.14158 3.14159 0.00000 -0.00014 -3.14144 -3.14154 -1.02067 1.02078 3.14159 -0.00001 0.00001 -3.14159 -0.00003 3.14157 3.14157 -0.00002 0.00003 -3.14159 -3.14157 0.00001 3.14145 0.00015 -0.00015 -3.14144 2.11778 -2.11829 -0.00024 -1.02382 1.02330 3.14134 -0.00001 3.14158 -3.14159 0.00001 -3.14158 -1.05413 1.05415 1.07281 -3.12293 -1.01464 -1.07279 1.01466 3.12294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000093 0.003016 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.500557e-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 4 5 6 7 7 7 8 9 9 12 12 12 13 13 13 14 14 14 8 10 11 13 11 6 6 10 8 9 11 12 10 15 16 17 18 14 19 20 21 22 23 1.4014 1.4079 1.3931 1.4983 1.2585 1.2988 1.2916 1.4355 1.4055 1.4408 1.4737 1.4881 1.3836 1.0858 1.1043 1.1043 1.1012 1.5243 1.1049 1.1049 1.1052 1.1031 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 11 4 4 5 8 8 9 1 1 7 7 7 10 1 1 6 2 2 3 8 8 8 16 16 17 2 2 2 14 14 19 13 13 13 21 21 22 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 13 5 10 10 9 11 11 7 12 12 10 15 15 6 9 9 3 7 7 16 17 18 17 18 18 14 19 20 19 20 20 21 22 23 22 23 23 106.3891 115.9949 125.2898 115.8951 118.8151 107.7831 124.3036 127.9133 108.9249 117.0945 133.9806 105.9097 126.9651 127.1252 117.9151 110.9932 131.0917 123.8697 110.9955 125.1348 110.5679 110.5673 110.3186 106.17 109.5637 109.5653 106.7674 108.1159 108.1156 112.7132 112.7131 108.2233 109.5942 111.0329 111.0329 108.2913 108.2913 108.5131 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 8 8 13 13 11 11 11 4 4 5 5 9 9 11 11 8 8 11 11 8 8 9 9 1 1 1 7 7 7 7 7 15 15 2 2 2 19 19 19 20 20 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 8 8 10 10 11 11 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 14 14 7 12 6 9 3 7 14 19 20 1 9 1 9 1 12 1 12 10 15 10 15 2 3 2 3 16 17 18 16 17 18 1 6 1 6 21 22 23 21 22 23 21 22 -0.001 -180.0001 180.0001 0.0007 0.003 -180.0032 -179.997 -58.4721 58.4784 180.0246 0.0238 -0.0218 -180.0227 0.0009 179.9998 180.0002 -0.001 -0.0005 -180.0004 -179.9997 0.0003 180.0037 -0.0026 0.0028 -180.0035 121.3401 -121.3698 -0.0141 -58.6587 58.6314 179.9871 -0.0002 180.0006 -180.0002 0.0006 -179.9993 -60.4088 60.4101 61.435 -178.9745 -58.1556 -61.434 58.1565 -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 0 190.08929999999992 AuxInfo=1/0/N:14,12,13,9,8,7,10,11,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23OOO1O1O1NC3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s1s6s9;s2s3s7;s8;s2;s13;s9;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.571217 0.000000 4.354008 2.262149 0.000000 3.513800 5.560069 6.653811 0.000000 2.618260 6.411175 6.793541 2.171254 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13245 0.85915 0.96755 0.88459 1.15100 1.04757 1.21249 0.28253 0.22515 0.44185 1.13235 0.85930 0.94795 0.89186 1.03810 1.14431 1.25682 0.22392 0.30495 0.46882 1.13244 0.85923 0.97130 0.84421 1.24300 1.14442 1.02433 0.35736 0.27279 0.37232 1.13261 0.85892 0.98334 0.90783 1.36928 0.91845 1.05900 0.43372 0.16324 0.35666 1.13262 0.85889 0.98494 0.90773 1.04955 1.24884 1.04720 0.23694 0.34644 0.35004 1.15945 0.83058 0.89928 0.53932 1.00561 0.98941 1.00544 0.15110 0.06710 0.28978 1.17422 0.81396 0.74802 0.45014 0.90735 0.89523 0.86182 -0.00384 -0.14405 0.25434 1.17449 0.81385 0.78356 0.31806 0.75736 0.96319 0.78975 0.01834 -0.11221 0.17521 1.17434 0.81404 0.75495 0.54954 0.89520 0.97310 0.76144 0.06554 0.18423 0.20274 1.17434 0.81402 0.77495 0.28616 0.88845 0.71085 0.94259 -0.01209 -0.03029 0.21846 1.17446 0.81379 0.80106 0.18142 0.92183 0.82725 0.76130 0.06786 0.09820 0.15891 1.17410 0.81437 0.72393 0.71873 0.96346 0.86449 0.94266 0.21991 0.13191 0.22070 1.17443 0.81420 0.75336 0.59432 0.66052 0.94281 0.98118 0.02874 0.07042 0.20302 1.17419 0.81434 0.72696 0.67656 0.93175 0.86318 0.93906 0.21541 0.11407 0.22558 0.50348 0.18045 0.49933 0.24009 0.49933 0.24008 0.50304 0.23859 0.51341 0.25493 0.51341 0.25493 0.51032 0.27258 0.51008 0.25632 0.51008 0.25632 4.8898 1.1828 0.0011 5.0308 -91.9299 -80.2670 -78.0692 -13.8681 0.0008 0.0004 -8.5079 3.1551 5.3528 -13.8681 0.0008 0.0004 95.8784 33.5894 -0.0825 -4.2007 -11.6755 -0.0198 -12.1795 1.4831 -0.0184 0.0023 -3353.4567 -1156.2828 -90.9711 -121.9896 -0.1092 -54.9740 -0.0399 -0.1453 -0.0394 -811.1027 -535.3692 -205.2837 -0.0426 -0.0660 23.6213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,12,13,9,8,7,10,11,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23OOO1O1O1NC3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s1s6s9;s2s3s7;s8;s2;s13;s9;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616373 0.000000 4.347886 2.340682 0.000000 3.592376 5.544644 6.674613 0.000000 2.719475 6.532775 6.894515 2.300773 0.000000 2.436189 5.421204 6.095581 1.298798 1.291647 0.000000 2.284058 2.363004 2.426960 4.280192 4.547764 3.673972 0.000000 1.401426 3.701958 2.992924 4.563803 4.093754 3.599270 1.405455 0.000000 2.300482 2.862859 3.767963 2.914816 3.678875 2.566299 1.440795 2.299588 0.000000 1.407869 4.196835 4.666583 2.318613 2.348683 1.435488 2.254598 2.249334 1.383615 0.000000 3.702138 1.393145 1.258475 5.530607 6.013555 5.082627 1.473681 2.545898 2.618586 3.693953 0.000000 2.465348 4.628327 3.122353 5.957872 5.116765 4.883878 2.663495 1.488056 3.775514 3.645614 3.272602 0.000000 6.032382 1.498341 2.767717 6.983748 8.030589 6.915675 3.749392 4.984619 4.360759 5.691983 2.452684 5.660549 0.000000 6.987678 2.426153 4.256157 7.210580 8.627560 7.411893 4.775725 6.128091 4.992374 6.375813 3.721424 6.993539 1.524285 0.000000 3.349852 2.722510 4.262667 2.848974 4.244959 2.990269 2.266329 3.351276 1.085784 2.215125 3.013722 4.804250 4.136788 4.440290 0.000000 3.207669 4.666994 2.928257 6.563186 5.829539 5.545900 3.022887 2.142058 4.240915 4.277127 3.312011 1.104304 5.537596 6.925638 5.199634 0.000000 3.207839 4.666659 2.927775 6.563437 5.829921 5.546064 3.022736 2.142049 4.240869 4.277222 3.311680 1.104300 5.537167 6.925218 5.199553 1.765839 0.000000 2.517921 5.640034 4.223291 6.106136 4.854652 4.907255 3.504281 2.136575 4.372101 3.892373 4.318230 1.101197 6.735706 8.034997 5.449304 1.801812 1.801827 0.000000 6.299972 2.120238 2.706544 7.519616 8.427162 7.366974 4.062301 5.167968 4.829790 6.097043 2.703766 5.671029 1.104915 2.201111 4.720891 5.622494 5.333491 6.753679 0.000000 6.300057 2.120235 2.706662 7.519513 8.427131 7.367018 4.062358 5.168065 4.829818 6.097097 2.703807 5.671152 1.104916 2.201110 4.720881 5.334034 5.622138 6.753873 1.790318 0.000000 8.008077 3.397847 4.897176 8.312129 9.722697 8.513292 5.760055 7.071640 6.073797 7.455424 4.581774 7.819275 2.162118 1.105179 5.545057 7.678018 7.677562 8.888906 2.549039 2.549032 0.000000 6.982555 2.682041 4.679651 6.895888 8.430755 7.194085 4.873148 6.242909 4.899854 6.259031 4.002234 7.212057 2.178779 1.103056 4.243479 7.089308 7.308522 8.213487 3.115238 2.549319 1.789794 0.000000 6.982489 2.682051 4.679586 6.896014 8.430800 7.194054 4.873110 6.242839 4.899839 6.258991 4.002212 7.211967 2.178779 1.103056 4.243505 7.308853 7.088852 8.213335 2.549314 3.115238 1.789795 1.790571 0.000000 1.1066336 0.3682134 0.2777428 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= 156 156 156 156 156 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 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= 5253 NPrTT= 27349 LenC2= 4703 LenP2D= 15923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.34D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -739.699342523509 -739.705506460218 -0.006163936709 -737.504310646205 2.201195814012 -739.819506482992 -2.315195836787 -739.965626652574 -0.146120169582 -739.882806591997 0.082820060578 -740.068330295922 -0.185523703926 -740.113868515139 -0.045538219216 -740.115611965810 -0.001743450671 -740.116802396229 -0.001190430419 -740.116826461437 -0.000024065208 -740.116828744971 -0.000002283534 -740.116767284625 0.000061460346 -740.116761366994 0.000005917631 -740.116768240197 -0.000006873204 -740.116768498149 -0.000000257951 -740.116768507288 -0.000000009139 -740.116768520498 -0.000000013210 -740.116768523199 -0.000000002702 -740.116768523683 -0.000000000483 -740.116768523706 -0.000000000023 -740.116768523713 -0.000000000007 -740.116768524 22 7.378701093351e+02 -3.497798952733e+03 1.137605923558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92378033e+00 4.65354590e-01 4.19810581e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000481129 -0.014435840 -0.000001305 -0.007496968 -0.017501819 0.000004395 0.029225366 0.062886823 -0.000004929 0.009827820 -0.100626282 -0.000024459 -0.085947707 0.055233591 0.000014634 0.069119818 0.036249323 0.000006349 -0.006765604 0.000687365 0.000001908 0.000770409 0.003088010 -0.000001281 -0.002532058 -0.005111008 0.000002028 -0.004277831 0.009777081 0.000002129 -0.024760003 -0.038843954 -0.000003083 0.009458326 0.025768028 -0.000000833 -0.001549330 -0.001479560 0.000000082 0.005954610 -0.007781457 0.000000600 -0.000647235 -0.002815351 -0.000001044 -0.000293544 -0.001412403 -0.001457035 -0.000296136 -0.001414773 0.001461467 -0.000782424 -0.004835406 -0.000000210 0.003937186 0.000466328 0.001064024 0.003938581 0.000466372 -0.001063595 0.005308926 0.000006846 0.000000140 -0.000855506 0.000814017 0.003796936 -0.000855568 0.000814070 -0.003796919 0.100626282 0.022664734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -740.136596080083 -740.137398270806 -0.000802190724 -740.137405434854 -0.000007164048 -740.137390758578 0.000014676276 -740.137407202070 -0.000016443492 -740.137364066121 0.000043135949 -740.137364155911 -0.000000089791 -740.137364055553 0.000000100358 -740.137364169781 -0.000000114228 -740.137364231173 -0.000000061392 -740.137364232671 -0.000000001498 -740.137364232799 -0.000000000128 -740.137364232776 0.000000000023 -740.137364233 13 7.369718193534e+02 -3.470983652073e+03 1.124853003055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.879348 -18.824503 -18.805520 -18.803402 -18.779567 -14.223426 -10.054847 -10.031986 -10.021199 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13244 0.85918 0.96601 0.88384 1.14731 1.04895 1.21464 0.28750 0.22108 0.44198 1.13241 0.85926 0.95127 0.90352 1.03281 1.12563 1.25362 0.23493 0.31229 0.46850 1.13254 0.85915 0.97523 0.86413 1.24674 1.10539 1.02090 0.38158 0.27699 0.38524 1.13279 0.85880 0.99285 0.93364 1.35910 0.86164 1.05702 0.45331 0.18271 0.37731 1.13279 0.85878 0.99477 0.93370 0.99083 1.24433 1.04050 0.24812 0.37770 0.36865 1.15961 0.83054 0.89103 0.62934 0.97854 0.96498 0.98517 0.13483 0.06744 0.31027 1.17425 0.81397 0.74795 0.46830 0.90090 0.89363 0.85228 -0.02881 -0.14864 0.25510 1.17455 0.81386 0.78294 0.35221 0.73848 0.95932 0.78179 0.02364 -0.10721 0.17882 1.17436 0.81404 0.75579 0.55619 0.88872 0.97345 0.75720 0.07121 0.17870 0.20243 1.17432 0.81409 0.77483 0.26016 0.88721 0.72339 0.93701 -0.02733 -0.03171 0.20959 1.17457 0.81381 0.79903 0.24350 0.90456 0.81170 0.74532 0.06432 0.08634 0.16918 1.17414 0.81436 0.72624 0.71834 0.96467 0.84662 0.94669 0.20598 0.12937 0.21900 1.17445 0.81421 0.75169 0.60113 0.65078 0.94057 0.98062 0.03353 0.07619 0.19789 1.17421 0.81437 0.72602 0.68373 0.92328 0.86130 0.93821 0.20299 0.11712 0.22838 0.50166 0.18115 0.50046 0.23634 0.50046 0.23634 0.50415 0.24259 0.51265 0.25417 0.51265 0.25417 0.50668 0.27662 0.50846 0.25873 0.50846 0.25873 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 O O O O N C C C C C C C C H H H H H H H H H -0.202909 -0.274229 -0.247900 -0.209176 -0.190183 0.048244 0.071068 0.301599 -0.372078 0.278447 0.187664 -0.745404 -0.221043 -0.669616 0.317184 0.263194 0.263204 0.253257 0.233179 0.233177 0.216700 0.232812 0.232810 0.00000 2.17792518e+00 5.47995200e-01 -3.73384828e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5357 1.3929 -0.0001 5.7083 -92.5138 -80.6047 -78.4661 -15.0272 0.0019 0.0002 -8.6523 3.2569 5.3954 -15.0272 0.0019 0.0002 122.3864 35.0390 -0.0911 0.1849 -10.4089 -0.0327 -9.4067 1.6619 -0.0310 -0.0115 -3448.5319 -1186.4911 -91.5253 -142.6666 -0.1007 -49.1529 -0.0323 -0.1524 -0.0305 -836.0070 -553.5319 -210.1755 -0.0336 -0.0608 23.4492 0 -740.1373642 9.586E-9 1.716E-4 -6.4327807,2.4214005,4.0113802,-11.1723268,0.0013836,0.0001487 C01 [X(C8H9N1O5)] 2.1779252 0.5479952 -0.0000373 @ 0.000270454 0.000216244 -0.000006631 -0.000284771 0.000120304 0.000003328 -0.000203086 -0.000120640 0.000004591 -0.000031493 0.000396250 -0.000038354 0.000166099 -0.000079998 -0.000037331 -0.000468003 -0.000496834 0.000106114 -0.000308483 -0.000180940 0.000003263 -0.000109075 0.000315773 0.000001319 0.000087656 0.000203214 -0.000002468 0.000145048 -0.000274497 -0.000023659 0.000717664 -0.000004585 -0.000012025 -0.000030995 -0.000303963 0.000001391 0.000140716 0.000104895 0.000000571 0.000069422 0.000112121 0.000000175 -0.000030343 -0.000048298 0.000000025 0.000031364 0.000087659 -0.000005666 0.000031537 0.000086788 0.000005796 0.000010168 0.000015203 -0.000000111 -0.000041409 -0.000003248 0.000007429 -0.000041108 -0.000003375 -0.000007593 -0.000046254 -0.000018726 -0.000000056 -0.000037548 -0.000061685 0.000065271 -0.000037558 -0.000061663 -0.000065380 190.08929999999992 AuxInfo=1/0/N:14,12,13,9,8,7,10,11,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23OOO1O1O1NC3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s1s6s9;s2s3s7;s8;s2;s13;s9;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000298461 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:14,12,13,9,8,7,10,11,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23OOO1O1O1NC3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s1s6s9;s2s3s7;s8;s2;s13;s9;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9248.inp" -scrdir="/scratch/" chk=000298461-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 000298461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000698 0.000173 0.003258 0.001048 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.792847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.0214708105 158 372 158 52 52 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 0 190.08929999999992 AuxInfo=1/0/N:14,12,13,9,8,7,10,11,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23OOO1O1O1NC3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s1s6s9;s2s3s7;s8;s2;s13;s9;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616373 0.000000 4.347886 2.340682 0.000000 3.592375 5.544644 6.674613 0.000000 2.719475 6.532774 6.894515 2.300773 0.000000 2.436190 5.421204 6.095581 1.298798 1.291647 0.000000 2.284058 2.363003 2.426960 4.280192 4.547764 3.673972 0.000000 1.401425 3.701958 2.992924 4.563803 4.093754 3.599270 1.405456 0.000000 2.300483 2.862859 3.767963 2.914815 3.678875 2.566299 1.440795 2.299588 0.000000 1.407869 4.196834 4.666583 2.318613 2.348683 1.435488 2.254598 2.249334 1.383615 0.000000 3.702138 1.393145 1.258475 5.530607 6.013555 5.082627 1.473681 2.545899 2.618587 3.693953 0.000000 2.465347 4.628327 3.122353 5.957872 5.116764 4.883878 2.663496 1.488056 3.775514 3.645614 3.272602 0.000000 6.032382 1.498341 2.767716 6.983748 8.030589 6.915675 3.749392 4.984619 4.360759 5.691982 2.452683 5.660549 0.000000 6.987678 2.426153 4.256156 7.210580 8.627560 7.411893 4.775724 6.128091 4.992374 6.375813 3.721423 6.993539 1.524286 0.000000 3.349852 2.722510 4.262667 2.848974 4.244959 2.990269 2.266328 3.351276 1.085784 2.215125 3.013722 4.804250 4.136788 4.440290 0.000000 3.207668 4.666995 2.928258 6.563186 5.829539 5.545901 3.022888 2.142058 4.240915 4.277126 3.312012 1.104303 5.537596 6.925639 5.199634 0.000000 3.207839 4.666658 2.927774 6.563437 5.829921 5.546065 3.022736 2.142049 4.240869 4.277222 3.311680 1.104301 5.537166 6.925217 5.199553 1.765839 0.000000 2.517921 5.640034 4.223291 6.106137 4.854652 4.907256 3.504281 2.136575 4.372101 3.892374 4.318231 1.101197 6.735705 8.034997 5.449304 1.801811 1.801827 0.000000 6.299972 2.120239 2.706544 7.519616 8.427163 7.366974 4.062301 5.167969 4.829791 6.097043 2.703765 5.671029 1.104915 2.201111 4.720892 5.622494 5.333491 6.753680 0.000000 6.300057 2.120236 2.706662 7.519514 8.427131 7.367018 4.062358 5.168065 4.829819 6.097097 2.703807 5.671153 1.104916 2.201110 4.720881 5.334035 5.622138 6.753873 1.790318 0.000000 8.008077 3.397848 4.897176 8.312129 9.722697 8.513293 5.760054 7.071640 6.073797 7.455423 4.581773 7.819275 2.162118 1.105179 5.545057 7.678018 7.677562 8.888906 2.549039 2.549032 0.000000 6.982554 2.682041 4.679651 6.895887 8.430755 7.194085 4.873147 6.242909 4.899854 6.259030 4.002233 7.212057 2.178780 1.103057 4.243479 7.089309 7.308522 8.213487 3.115238 2.549319 1.789795 0.000000 6.982489 2.682052 4.679586 6.896015 8.430801 7.194055 4.873110 6.242839 4.899840 6.258991 4.002212 7.211968 2.178780 1.103057 4.243506 7.308854 7.088852 8.213336 2.549314 3.115238 1.789795 1.790572 0.000000 C8H9NO5 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 0 190.08929999999992 AuxInfo=1/0/N:14,12,13,9,8,7,10,11,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23OOO1O1O1NC3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4s5;;s1s7;s7;s1s6s9;s2s3s7;s8;s2;s13;s9;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1066337 0.3682134 0.2777428 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= 5253 NPrTT= 27349 LenC2= 4703 LenP2D= 15923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.34D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -739.700651728217 -739.709021285244 -0.008369557027 -737.397050515956 2.311970769289 -739.734073058467 -2.337022542511 -739.537143072569 0.196929985897 -740.113961814103 -0.576818741534 -740.120186021183 -0.006224207081 -740.135408516818 -0.015222495634 -740.137221871211 -0.001813354393 -740.137381217277 -0.000159346067 -740.137413926144 -0.000032708867 -740.137417260057 -0.000003333912 -740.137359519069 0.000057740987 -740.137358402347 0.000001116722 -740.137359660479 -0.000001258131 -740.137359675263 -0.000000014785 -740.137359737196 -0.000000061933 -740.137359748027 -0.000000010831 -740.137359748600 -0.000000000573 -740.137359748635 -0.000000000035 -740.137359748647 -0.000000000012 -740.137359749 21 7.369718133632e+02 -3.470983667535e+03 1.124853023612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912370. 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= 12561 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= 7.66D-15 1.39D-09 XBig12= 4.52D+02 1.45D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 4.54D+02 7.11D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 1.27D+00 1.34D-01. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 1.08D-03 4.63D-03. 53 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 3.34D-07 7.60D-05. 14 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 3.24D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 8.03D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.87D-15 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.685 8.666 138.111 0.010 0.006 58.752 329.334 11.892 321.674 0.019 0.012 90.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.900S 2018-04-19T02:30:45.000+02:00 -18.87935 -18.82450 -18.80552 -18.80340 -18.77957 -14.22342 -10.05485 -10.03199 -10.02120 -9.97248 -9.96268 -9.96228 -9.92958 -9.90827 -1.11819 -1.07132 -1.02548 -0.95887 -0.94865 -0.79413 -0.78318 -0.72155 -0.71194 -0.64897 -0.61402 -0.58621 -0.55265 -0.51095 -0.50525 -0.48760 -0.46936 -0.45398 -0.45184 -0.43971 -0.43764 -0.41831 -0.40636 -0.39386 -0.38557 -0.38045 -0.37341 -0.36775 -0.35847 -0.33596 -0.32051 -0.29501 -0.27453 -0.26963 -0.26274 -0.25063 -0.25033 -0.24274 -0.14512 -0.10003 -0.03706 0.02708 0.02944 0.04153 0.06584 0.07374 0.07462 0.09531 0.09639 0.11820 0.12463 0.13592 0.14507 0.14950 0.15887 0.16281 0.17637 0.17648 0.18239 0.19612 0.21319 0.21390 0.23219 0.24406 0.24742 0.25826 0.26129 0.26184 0.26888 0.27728 0.28558 0.29263 0.31791 0.32431 0.33152 0.33217 0.34507 0.35208 0.38160 0.39824 0.40190 0.41935 0.45216 0.47119 0.47977 0.49123 0.49395 0.51991 0.53700 0.54271 0.55770 0.60817 0.63356 0.63592 0.68584 0.68751 0.71438 0.71768 0.73908 0.76399 0.76874 0.79267 0.81683 0.81725 0.84695 0.86211 0.86763 0.86959 0.92281 0.94561 0.96743 0.98741 1.00465 1.03961 1.05555 1.05653 1.06681 1.07148 1.08813 1.14904 1.20288 1.25091 1.25483 1.28591 1.32970 1.55689 1.65640 1.68128 1.72836 1.74027 22.26607 22.41135 22.47556 22.52298 22.58271 22.60568 22.61465 22.69900 31.32726 41.44209 41.46157 41.49781 41.53251 41.54301 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 O O O O N C C C C C C C C H H H H H H H H H -0.202915 -0.274233 -0.247912 -0.209171 -0.190181 0.048232 0.071112 0.301543 -0.372089 0.278465 0.187696 -0.745404 -0.221021 -0.669663 0.317187 0.263196 0.263206 0.253258 0.233171 0.233169 0.216712 0.232821 0.232820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N C C C C C C C C -0.202915 -0.274233 -0.247912 -0.209171 -0.190181 0.048232 0.071112 0.301543 -0.054902 0.278465 0.187696 0.034256 0.245319 0.012690 0.00000 2.16184879e+00 6.08615066e-01 -3.75220895e-05 1.69685000e+02 8.66574108e+00 1.38111119e+02 9.52803571e-03 6.21004972e-03 5.87517568e+01 -86.3165 -10.0962 -4.0688 -2.8534 -0.0004 0.0006 0.0006 25.3601 59.0197 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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