Gaussian 09 GINC-KIMIK2077 CBGUSER 000198212 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,10,7,11,5,6,8,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s2s5;s3s4s6;s11;s7;s9;s10;s13;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17877.inp" -scrdir="/scratch/" chk=000198212.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 000198212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 11 13 13 13 8 20 11 12 12 21 22 7 9 11 7 8 12 14 10 10 15 16 13 17 18 19 1.3709 0.9921 1.2122 1.2222 1.3913 1.0076 1.0094 1.4043 1.4036 1.4941 1.4037 1.4071 1.4935 1.1035 1.4061 1.3924 1.0924 1.0858 1.5025 1.0968 1.0971 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 21 7 7 9 7 7 8 5 5 6 1 1 6 5 5 10 8 8 9 2 2 5 3 3 4 11 11 11 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 20 21 22 22 9 11 11 8 12 12 6 14 14 6 10 10 10 15 15 9 16 16 5 13 13 4 6 6 17 18 19 18 19 19 112.6135 123.0904 118.8792 116.5034 119.6557 117.7821 122.5598 117.5161 116.8952 125.5643 121.2705 119.6391 119.0899 117.0409 120.736 122.2231 120.5305 120.3311 119.1378 118.804 120.6946 120.5014 121.0221 121.3706 117.6049 119.6092 122.3115 118.0124 112.3271 111.8767 110.4062 108.2255 107.1177 106.6082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 22 22 9 9 11 11 7 7 11 11 7 7 9 9 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 5 5 15 15 2 2 2 5 5 5 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 12 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 6 10 3 6 3 6 6 14 6 14 10 15 10 15 2 13 2 13 5 14 5 14 1 10 1 10 3 4 3 4 9 16 9 16 8 16 8 16 17 18 19 17 18 19 177.7406 -2.2314 171.8385 -11.0666 6.4386 -176.4664 0.0584 -179.6895 -179.3897 0.8624 -0.0209 -179.7209 179.3998 -0.3002 16.4636 -162.9887 -162.9674 17.5803 -0.0124 179.7368 -178.3189 1.4304 179.956 -0.0724 -1.9007 178.0708 22.9687 -154.0429 -155.1849 27.8036 -179.9202 0.0017 0.1093 -179.9689 -0.0605 -179.9825 179.6431 -0.2789 -127.7618 110.2839 -8.2713 51.6885 -70.2658 171.179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4316 LenP2D= 15120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.84D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00449 0.00805 0.01646 0.01677 0.01784 0.01915 0.01981 0.02026 0.02031 0.02078 0.02086 0.02110 0.02205 0.03343 0.03500 0.04805 0.07123 0.07185 0.14943 0.15514 0.15878 0.15998 0.16001 0.16005 0.16006 0.16040 0.16623 0.22041 0.23220 0.23634 0.24731 0.24905 0.25006 0.25067 0.25225 0.26138 0.32144 0.32371 0.32938 0.33360 0.33613 0.33931 0.34147 0.34613 0.35250 0.39954 0.41248 0.43771 0.44911 0.45192 0.45515 0.46507 0.46845 0.47321 0.49344 0.50381 0.71934 0.83657 0.96715 RFO step: Lambda=-4.26415274D-08. 1 2 0.00065282 0.00000044 0.00000034 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.66344 1.86773 2.39028 2.40031 2.60695 1.93208 1.92582 2.67782 2.68467 2.84123 2.66846 2.69358 2.87068 2.07026 2.67515 2.65563 2.06795 2.07491 2.88608 2.09032 2.09047 2.07916 1.94596 2.11289 2.04817 2.12213 2.06986 2.07686 2.13646 2.04958 2.02986 2.20375 2.13811 2.08905 2.05603 2.07562 2.09376 2.11381 2.09936 2.10552 2.07831 2.09566 2.09202 2.09551 2.10749 2.10375 2.07195 2.13016 2.10516 2.04787 1.94069 1.94057 1.89930 1.87796 1.90268 1.90198 -3.13829 0.00373 -3.14111 0.00108 -0.00049 -3.14149 -0.00030 3.14132 3.14158 0.00002 0.00008 -3.14129 3.14137 -0.00001 0.00429 -3.13745 -3.13700 0.00445 0.00015 -3.14146 -3.14136 0.00021 -3.14094 0.00022 0.00056 -3.14147 -0.00353 3.13748 3.13816 -0.00402 3.14072 -0.00055 -0.00043 3.14148 0.00028 3.14155 -3.14153 -0.00026 -2.10084 2.09016 -0.00487 1.04089 -1.05129 3.13686 0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 -0.00012 0.00002 -0.00003 -0.00009 0.00001 -0.00002 0.00002 -0.00001 -0.00005 -0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00009 -0.00010 0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00005 -0.00003 0.00009 0.00005 -0.00005 0.00000 -0.00010 0.00007 0.00002 0.00003 -0.00014 0.00012 -0.00006 -0.00001 0.00007 0.00013 0.00008 -0.00005 -0.00002 -0.00015 0.00001 -0.00017 -0.00039 0.00029 0.00026 -0.00003 -0.00006 -0.00003 0.00001 0.00001 0.00005 0.00011 0.00004 0.00007 0.00000 -0.00078 -0.00050 -0.00074 -0.00046 -0.00009 -0.00013 -0.00012 -0.00016 -0.00009 0.00013 -0.00005 0.00017 0.00036 0.00039 0.00033 0.00035 0.00016 0.00018 -0.00006 -0.00004 -0.00006 -0.00008 0.00000 -0.00002 0.00078 0.00067 0.00064 0.00049 0.00038 0.00036 0.00005 0.00001 0.00004 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00000 -0.00009 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00007 0.00005 -0.00001 0.00002 0.00000 0.00001 -0.00006 0.00005 -0.00004 0.00002 0.00002 0.00001 0.00011 -0.00006 0.00000 -0.00009 0.00003 -0.00113 -0.00069 -0.00034 -0.00039 0.00010 0.00004 0.00020 0.00018 -0.00005 -0.00006 -0.00017 -0.00008 0.00008 0.00017 -0.00047 -0.00048 -0.00072 -0.00073 -0.00001 0.00000 0.00012 0.00014 0.00024 -0.00020 0.00009 -0.00035 -0.00041 -0.00035 -0.00026 -0.00020 -0.00021 -0.00020 0.00023 0.00024 -0.00004 -0.00005 -0.00013 -0.00014 0.00084 0.00077 0.00071 0.00086 0.00078 0.00072 0.00009 0.00001 0.00006 0.00001 0.00005 -0.00003 -0.00002 -0.00003 0.00000 -0.00017 0.00004 -0.00003 -0.00018 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00002 -0.00002 0.00002 0.00002 0.00013 -0.00014 0.00001 0.00000 0.00011 -0.00011 -0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00003 -0.00006 -0.00003 0.00009 0.00007 -0.00012 0.00005 -0.00011 0.00009 0.00002 0.00004 -0.00020 0.00017 -0.00010 0.00001 0.00009 0.00014 0.00018 -0.00011 -0.00003 -0.00023 0.00004 -0.00129 -0.00108 -0.00005 -0.00013 0.00007 -0.00002 0.00017 0.00019 -0.00004 -0.00002 -0.00006 -0.00004 0.00015 0.00018 -0.00125 -0.00098 -0.00146 -0.00119 -0.00010 -0.00012 0.00000 -0.00002 0.00015 -0.00007 0.00003 -0.00018 -0.00005 0.00004 0.00007 0.00015 -0.00005 -0.00002 0.00017 0.00020 -0.00010 -0.00013 -0.00013 -0.00016 0.00162 0.00143 0.00135 0.00135 0.00116 0.00107 2.66353 1.86775 2.39033 2.40032 2.60699 1.93205 1.92580 2.67779 2.68467 2.84106 2.66851 2.69355 2.87049 2.07026 2.67514 2.65564 2.06795 2.07486 2.88604 2.09034 2.09045 2.07918 1.94598 2.11301 2.04803 2.12214 2.06986 2.07697 2.13635 2.04956 2.02990 2.20373 2.13808 2.08910 2.05600 2.07555 2.09373 2.11390 2.09943 2.10541 2.07835 2.09555 2.09211 2.09553 2.10752 2.10354 2.07212 2.13006 2.10516 2.04796 1.94083 1.94076 1.89918 1.87793 1.90244 1.90202 -3.13959 0.00264 -3.14116 0.00095 -0.00043 -3.14151 -0.00014 3.14150 3.14155 0.00000 0.00002 -3.14133 3.14152 0.00017 0.00304 -3.13842 -3.13846 0.00326 0.00005 -3.14159 -3.14135 0.00019 -3.14079 0.00015 0.00059 3.14154 -0.00357 3.13751 3.13822 -0.00387 3.14067 -0.00057 -0.00027 -3.14150 0.00018 3.14142 3.14153 -0.00042 -2.09922 2.09159 -0.00353 1.04224 -1.05013 3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.003850 0.000653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.950065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 11 13 13 13 8 20 11 12 12 21 22 7 9 11 7 8 12 14 10 10 15 16 13 17 18 19 1.4094 0.9884 1.2649 1.2702 1.3795 1.0224 1.0191 1.417 1.4207 1.5035 1.4121 1.4254 1.5191 1.0955 1.4156 1.4053 1.0943 1.098 1.5272 1.1062 1.1062 1.1002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 12 12 21 7 7 9 7 7 8 5 5 6 1 1 6 5 5 10 8 8 9 2 2 5 3 3 4 11 11 11 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 20 21 22 22 9 11 11 8 12 12 6 14 14 6 10 10 10 15 15 9 16 16 5 13 13 4 6 6 17 18 19 18 19 19 111.4953 121.0595 117.3513 121.5892 118.5942 118.9953 122.4104 117.4321 116.3022 126.2657 122.5044 119.6937 117.8019 118.9241 119.9634 121.1125 120.2843 120.6375 119.0781 120.0725 119.8638 120.0638 120.75 120.536 118.714 122.0492 120.6168 117.3341 111.1934 111.1866 108.8218 107.599 109.0154 108.9754 -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 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 20 20 21 21 22 22 9 9 11 11 7 7 11 11 7 7 9 9 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 5 5 15 15 2 2 2 5 5 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 8 8 12 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 6 10 3 6 3 6 6 14 6 14 10 15 10 15 2 13 2 13 5 14 5 14 1 10 1 10 3 4 3 4 9 16 9 16 8 16 8 16 17 18 19 17 18 -179.811 0.2135 -179.9722 0.0621 -0.0282 -179.9939 -0.0174 179.9841 179.9995 0.001 0.0047 -179.9829 179.9872 -0.0004 0.2457 -179.7624 -179.7367 0.2552 0.0088 -179.9927 -179.9865 0.0121 -179.9628 0.0124 0.0319 180.0072 -0.2021 179.7642 179.8031 -0.2306 179.9502 -0.0313 -0.0248 -180.0063 0.0159 179.9973 180.0037 -0.0149 -120.3694 119.7572 -0.2792 59.6387 -60.2347 -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 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,7,11,5,6,8,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s2s5;s3s4s6;s11;s7;s9;s10;s13;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.320162 0.000000 4.069391 4.998741 0.000000 2.713204 6.325390 2.260511 0.000000 4.153681 2.359771 4.217418 4.887064 0.000000 2.369225 4.196985 2.382391 2.473490 2.447146 0.000000 3.641006 2.799799 2.826866 3.685097 1.404258 1.403662 0.000000 1.370919 4.983796 3.649081 3.020731 2.783059 1.407078 2.403141 0.000000 3.669903 3.618001 5.034412 5.170239 1.403642 2.827444 2.427483 2.408885 0.000000 2.413911 4.775535 4.820781 4.411363 2.427923 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13223 0.85952 0.94187 0.89156 1.09997 1.09081 1.29099 0.33414 0.30901 0.50717 1.13245 0.85921 0.97423 0.84629 1.33612 1.10606 0.96038 0.42378 0.20219 0.33966 1.13243 0.85927 0.96930 0.84159 1.27967 1.08233 1.05137 0.44317 0.26759 0.30884 1.15914 0.83126 0.82829 0.72934 0.98148 1.05970 1.10485 0.22488 0.30446 0.40935 1.17431 0.81389 0.75239 0.43948 0.91422 0.90880 0.81115 -0.06249 -0.26734 0.18886 1.17426 0.81387 0.75166 0.44366 0.93095 0.88896 0.82487 -0.05585 -0.11793 0.20408 1.17440 0.81384 0.75441 0.61457 0.91816 0.95496 0.73135 0.13782 0.20533 0.18639 1.17442 0.81383 0.77682 0.31311 0.78274 0.94992 0.81385 0.02330 -0.04962 0.16202 1.17438 0.81396 0.75525 0.55309 0.93787 0.92145 0.76045 0.08378 0.10555 0.21216 1.17427 0.81410 0.74415 0.52359 0.91927 0.91495 0.82625 0.08314 0.15848 0.26422 1.17455 0.81382 0.79482 0.29546 0.93382 0.88405 0.68272 0.07274 0.05950 0.16562 1.17448 0.81399 0.79191 0.21471 0.86360 0.85817 0.79390 0.11264 0.12824 0.10964 1.17416 0.81424 0.72718 0.71077 0.91061 0.92278 0.92326 0.21348 0.20898 0.20422 0.50000 0.18692 0.51763 0.23647 0.51732 0.25191 0.50866 0.24848 0.50821 0.25555 0.50531 0.23148 0.47665 0.15028 0.49060 0.16086 0.49571 0.18019 -2.1593 -7.4373 2.8182 8.2413 -63.9321 -77.4076 -78.3014 -4.5364 -5.2460 1.6274 9.2816 -4.1939 -5.0877 -4.5364 -5.2460 1.6274 -103.7358 -95.1838 17.0974 -41.2095 -46.4155 19.3138 -13.4285 -23.1845 28.4879 -0.3424 -2173.5464 -882.8944 -190.7465 -61.4184 19.5186 146.2559 118.6105 47.9063 118.6033 -542.9820 -434.0408 -193.3614 36.6693 -8.2726 56.3516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,7,11,5,6,8,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s2s5;s3s4s6;s11;s7;s9;s10;s13;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.455944 0.000000 4.271761 4.868341 0.000000 2.688514 6.451743 2.318658 0.000000 4.240525 2.409397 4.213072 4.952201 0.000000 2.441619 4.253290 2.426197 2.476959 2.480429 0.000000 3.713380 2.841227 2.797045 3.731722 1.417042 1.412091 0.000000 1.409431 5.075691 3.752764 2.996680 2.831095 1.425383 2.424927 0.000000 3.730076 3.702108 5.081209 5.211651 1.420668 2.856344 2.439938 2.443893 0.000000 2.446124 4.860043 4.899209 4.410309 2.450869 2.474068 2.807717 1.415629 1.405299 0.000000 5.743317 1.264880 5.080080 6.244479 1.503514 3.836252 2.516759 4.333955 2.562919 3.844461 0.000000 3.005660 5.105422 1.270188 1.379537 3.826388 1.519096 2.490516 2.626984 4.371561 3.908185 4.997520 0.000000 6.644781 2.428046 6.573472 7.555558 2.607574 5.087619 3.898875 5.267890 3.001986 4.407240 1.527248 6.384162 0.000000 4.589827 2.515454 2.396660 3.997366 2.178581 2.153433 1.095532 3.412709 3.435652 3.903222 2.712986 2.625725 4.230757 0.000000 4.604085 4.058983 6.149912 6.285117 2.190964 3.950554 3.440163 3.429681 1.094309 2.160361 2.803413 5.465774 2.638472 4.352742 0.000000 2.679820 5.833267 5.880515 5.083517 3.446459 3.464668 3.905690 2.181179 2.174037 1.097993 4.733931 4.803232 5.042135 5.001177 2.487198 0.000000 6.613330 3.160783 6.951179 7.743435 2.906445 5.291958 4.238644 5.293634 2.970475 4.307417 2.185755 6.651270 1.106151 4.699405 2.423055 4.809697 0.000000 6.620540 3.157480 6.955856 7.751505 2.910586 5.298145 4.243632 5.300203 2.975200 4.313227 2.185731 6.657599 1.106232 4.703512 2.425824 4.815231 1.785294 0.000000 7.670446 2.525336 7.178238 8.388658 3.514749 5.956591 4.666443 6.276834 4.082893 5.486929 2.151108 7.148489 1.100243 4.783905 3.730044 6.142070 1.796434 1.796053 0.000000 0.988361 7.027577 5.249726 3.634234 4.692937 3.279201 4.419920 1.996054 3.896231 2.497541 6.181665 3.987484 6.894291 5.381313 4.592146 2.300010 6.769644 6.775912 7.963120 0.000000 1.897802 6.866993 3.236330 1.022415 5.068334 2.647281 4.041354 2.635875 5.042272 4.016100 6.476645 2.098534 7.660696 4.540884 6.060897 4.503238 7.761916 7.770835 8.577520 2.757720 0.000000 3.628545 7.131328 2.527598 1.019098 5.839384 3.400287 4.541856 4.015536 6.195733 5.428536 7.053769 2.057555 8.422879 4.623095 7.276888 6.094583 8.644752 8.652728 9.204853 4.531784 1.781989 0.000000 1.3909550 0.5174864 0.3780737 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4308 LenP2D= 15043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.714681989866 -627.573119333731 0.141562656135 -627.873098760685 -0.299979426953 -627.937995999320 -0.064897238635 -628.004272180899 -0.066276181580 -628.011450760237 -0.007178579337 -628.012623232355 -0.001172472118 -628.012752137386 -0.000128905031 -628.012765196556 -0.000013059170 -628.012766482214 -0.000001285658 -628.012697909671 0.000068572543 -628.012697983651 -0.000000073980 -628.012698027820 -0.000000044169 -628.012698061350 -0.000000033530 -628.012698064429 -0.000000003078 -628.012698064624 -0.000000000196 -628.012698064668 -0.000000000043 -628.012698064680 -0.000000000012 -628.012698065 18 6.258171997843e+02 -2.975322848560e+03 9.681441655467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.49552987e-01 -2.92605506e+00 1.10877148e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.027451118 -0.013456499 0.006414900 0.015876750 0.076814494 -0.004715635 0.019429149 0.050284827 -0.042461997 0.002253374 -0.005680240 0.001312573 0.005009394 0.005315590 -0.001330267 0.007678253 0.002982407 -0.000804256 -0.001472264 0.010305841 -0.002793867 0.006594218 -0.001192321 0.001496396 0.007600654 -0.009572142 0.000956335 0.000142525 0.002099824 -0.000658027 -0.014942020 -0.061789087 0.003906859 -0.030424972 -0.032820051 0.036284615 0.017436249 -0.006018223 -0.004650354 -0.001451718 -0.005418343 0.001403260 0.001168848 -0.000954363 -0.000072810 -0.002429597 -0.006977985 0.002368257 -0.003382797 -0.004780866 -0.002056047 -0.001063371 -0.003984569 0.005358195 -0.001521939 0.003004110 0.000795838 0.000746677 0.003165130 -0.001156207 0.002302602 -0.011677776 0.005018789 -0.002098896 0.010350241 -0.004616550 0.076814494 0.017659353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.026809854369 -628.026842869684 -0.000033015315 -628.026842144050 0.000000725634 -628.026862491276 -0.000020347226 -628.026862179858 0.000000311418 -628.026862659050 -0.000000479193 -628.026862694547 -0.000000035496 -628.026862699630 -0.000000005083 -628.026862700319 -0.000000000689 -628.026862700500 -0.000000000181 -628.026862700501 0.000000000000 -628.026862701 11 6.250803077076e+02 -2.956019115310e+03 9.589368347678e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 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 -18.835054 -18.753179 -18.726844 -14.012462 -10.006049 -10.005999 -9.992749 -9.939503 -9.938985 -9.938652 -9.929707 -9.923106 -9.903158 -1.011007 -0.948424 -0.940271 -0.821563 -0.804444 -0.721288 -0.707879 -0.672337 -0.602363 -0.597310 -0.551883 -0.525629 -0.508610 -0.485026 -0.455284 -0.435809 -0.421108 -0.407962 -0.404535 -0.393981 -0.384466 -0.364384 -0.355530 -0.353779 -0.350081 -0.333366 -0.332876 -0.315896 -0.303808 -0.250486 -0.230084 -0.221851 -0.202941 -0.201932 -0.097916 -0.079328 -0.027182 -0.001527 0.024066 0.062468 0.086874 0.089390 0.107087 0.115090 0.129234 0.131990 0.146602 0.160141 0.167894 0.173694 0.180714 0.192212 0.212251 0.225643 0.240819 0.245155 0.255300 0.257691 0.268823 0.274714 0.291821 0.292078 0.305399 0.319553 0.329591 0.338854 0.352487 0.364537 0.366663 0.382941 0.383865 0.390140 0.401790 0.403270 0.407042 0.432168 0.447180 0.475059 0.477955 0.491536 0.500009 0.509062 0.529767 0.536926 0.560119 0.595602 0.616632 0.628274 0.660923 0.671483 0.688433 0.699423 0.737350 0.761612 0.772608 0.793872 0.798155 0.828618 0.851858 0.859989 0.883811 0.897135 0.950790 0.974021 0.989709 1.020412 1.029294 1.052287 1.060977 1.101188 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2.107938 1.435574 2.415358 1.960781 1.673571 1.923565 2.951138 2.571911 1.627767 2.428017 1.614181 3.122429 1.867937 2.330088 2.495786 2.799510 2.623314 2.816296 2.301687 2.592428 2.419371 2.515748 2.311167 2.647579 2.401421 2.665653 2.848290 2.548501 2.848462 2.786749 2.757554 2.949865 2.911465 2.984278 2.848707 2.916841 3.015152 2.526142 3.074109 2.672077 2.790437 3.048138 2.769257 2.877350 2.913652 2.681193 2.935313 3.236242 2.996850 5.131780 5.000608 5.127043 57.412986 57.414377 57.403064 57.399509 57.408648 57.388119 57.390586 57.397876 57.385004 80.073834 105.846036 105.844910 105.844730 6.250803077076D+02 PT1508.300S Sun Nov 5 22:04:57 2017 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 O O O N C C C C C C C C C H H H H H H H H H -0.457257 -0.180367 -0.235548 -0.632740 0.326723 0.141470 -0.491243 0.239605 -0.317934 -0.422411 0.122899 0.138727 -0.809694 0.313082 0.245908 0.230772 0.242851 0.236239 0.263207 0.373066 0.348543 0.324102 0.00000 -10.00600 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.153841 -0.789543 0.327838 0.247820 0.221835 0.235350 0.235470 0.264647 0.378696 0.376598 0.329095 0.00000 -9.51615635e-01 -3.19401851e+00 1.01915432e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4188 -8.1184 2.5904 8.8583 -63.0993 -80.3387 -77.9836 -4.4788 -0.5807 1.0019 10.7079 -6.5315 -4.1764 -4.4788 -0.5807 1.0019 -106.9371 -114.4353 14.3688 -37.5234 -46.7742 21.2218 -19.2481 -21.5901 27.5323 10.6158 -2199.2646 -997.6793 -172.8213 -50.7237 119.2488 168.8555 110.8917 111.0120 108.0093 -553.6463 -456.5967 -187.8921 47.6499 21.0787 46.0350 0 -628.0268627 7.735E-9 2.405E-5 7.9610546,-4.8560076,-3.1050469,-3.3298899,-0.431718,0.7448601 C01 [X(C9H9N1O3)] -0.9516156 -3.1940185 1.0191543 @ -0.000027230 0.000022866 0.000031665 0.000020099 0.000010122 -0.000030321 -0.000012683 -0.000002421 0.000000555 -0.000017273 -0.000024794 0.000018561 0.000027354 0.000038364 -0.000011677 -0.000061213 0.000034379 -0.000007218 0.000027937 -0.000006490 -0.000002008 0.000043349 0.000024817 -0.000005181 -0.000014653 0.000000396 -0.000014562 -0.000014374 -0.000032866 0.000021786 -0.000043292 -0.000056943 0.000062233 0.000073523 -0.000035043 -0.000011004 -0.000043212 0.000010205 -0.000004791 -0.000001794 -0.000001636 -0.000003704 0.000007799 0.000006216 0.000004703 0.000002969 0.000011960 -0.000003637 0.000025504 -0.000011423 0.000000417 0.000002861 -0.000006595 -0.000000438 0.000007956 -0.000004150 -0.000009453 -0.000003369 -0.000004996 -0.000021361 -0.000005169 0.000020141 -0.000010192 0.000004914 0.000007892 -0.000004370 170.10119999999995 AuxInfo=1/0/N:13,9,10,7,11,5,6,8,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s2s5;s3s4s6;s11;s7;s9;s10;s13;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000198212 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,10,7,11,5,6,8,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s2s5;s3s4s6;s11;s7;s9;s10;s13;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18533.inp" -scrdir="/scratch/" chk=000198212-Freq.chk nprocshared=4 mem=3GB #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 000198212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 (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| 0.000141 0.000043 0.013206 0.004227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.846918e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.9751183378 148 348 148 47 47 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 22 22 22 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,7,11,5,6,8,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s2s5;s3s4s6;s11;s7;s9;s10;s13;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.455944 0.000000 4.271760 4.868340 0.000000 2.688513 6.451742 2.318658 0.000000 4.240525 2.409398 4.213072 4.952201 0.000000 2.441618 4.253290 2.426197 2.476958 2.480430 0.000000 3.713380 2.841227 2.797045 3.731721 1.417042 1.412091 0.000000 1.409431 5.075691 3.752764 2.996680 2.831095 1.425384 2.424928 0.000000 3.730076 3.702109 5.081209 5.211650 1.420668 2.856344 2.439938 2.443892 0.000000 2.446125 4.860043 4.899209 4.410308 2.450869 2.474068 2.807716 1.415629 1.405298 0.000000 5.743317 1.264880 5.080080 6.244479 1.503515 3.836253 2.516759 4.333956 2.562919 3.844461 0.000000 3.005660 5.105421 1.270188 1.379537 3.826388 1.519096 2.490515 2.626984 4.371560 3.908185 4.997520 0.000000 6.644781 2.428046 6.573471 7.555557 2.607573 5.087619 3.898875 5.267889 3.001986 4.407239 1.527247 6.384161 0.000000 4.589827 2.515454 2.396660 3.997365 2.178581 2.153433 1.095532 3.412710 3.435652 3.903221 2.712986 2.625725 4.230757 0.000000 4.604085 4.058983 6.149911 6.285117 2.190964 3.950554 3.440163 3.429680 1.094309 2.160360 2.803413 5.465773 2.638472 4.352742 0.000000 2.679821 5.833267 5.880515 5.083517 3.446459 3.464669 3.905691 2.181179 2.174037 1.097994 4.733931 4.803232 5.042135 5.001177 2.487198 0.000000 6.613330 3.160784 6.951179 7.743434 2.906445 5.291958 4.238644 5.293634 2.970475 4.307417 2.185754 6.651269 1.106150 4.699405 2.423055 4.809697 0.000000 6.620541 3.157480 6.955857 7.751505 2.910586 5.298146 4.243632 5.300204 2.975201 4.313227 2.185730 6.657599 1.106231 4.703512 2.425825 4.815232 1.785293 0.000000 7.670446 2.525337 7.178238 8.388658 3.514750 5.956591 4.666443 6.276835 4.082894 5.486929 2.151108 7.148489 1.100244 4.783906 3.730045 6.142071 1.796435 1.796053 0.000000 0.988362 7.027577 5.249726 3.634235 4.692937 3.279201 4.419920 1.996053 3.896231 2.497541 6.181665 3.987485 6.894290 5.381313 4.592145 2.300010 6.769644 6.775913 7.963121 0.000000 1.897802 6.866993 3.236330 1.022416 5.068334 2.647281 4.041354 2.635875 5.042272 4.016100 6.476645 2.098534 7.660696 4.540884 6.060896 4.503238 7.761916 7.770835 8.577521 2.757720 0.000000 3.628545 7.131328 2.527598 1.019098 5.839384 3.400287 4.541856 4.015536 6.195733 5.428536 7.053770 2.057555 8.422879 4.623095 7.276887 6.094583 8.644752 8.652728 9.204854 4.531785 1.781989 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,7,11,5,6,8,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s2s5;s3s4s6;s11;s7;s9;s10;s13;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3909550 0.5174864 0.3780737 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= 4656 NPrTT= 24171 LenC2= 4308 LenP2D= 15043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.726411298275 -627.416854165355 0.309557132920 -627.874820024503 -0.457965859148 -627.907477702623 -0.032657678120 -628.005804965320 -0.098327262696 -628.023465117853 -0.017660152533 -628.026509981461 -0.003044863608 -628.026753933879 -0.000243952419 -628.026777987839 -0.000024053960 -628.026781146090 -0.000003158250 -628.026885396891 -0.000104250802 -628.026885414510 -0.000000017619 -628.026885528380 -0.000000113870 -628.026885586589 -0.000000058209 -628.026885607566 -0.000000020977 -628.026885609027 -0.000000001460 -628.026885609083 -0.000000000056 -628.026885609101 -0.000000000018 -628.026885609102 -0.000000000001 -628.026885609 19 6.250802187519e+02 -2.956018934870e+03 9.589367121712e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 3.70D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.17D+02 2.77D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 5.22D-01 1.01D-01. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 2.61D-04 1.60D-03. 51 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 3.17D-08 2.03D-05. 10 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 6.20D-12 3.36D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.47D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.380 -6.446 132.507 -0.034 0.007 50.974 302.815 -44.902 312.741 -0.144 0.140 76.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT788.400S Sun Nov 5 22:09:14 2017 -18.83506 -18.75317 -18.72685 -14.01246 -10.00605 -10.00600 -9.99275 -9.93950 -9.93898 -9.93866 -9.92971 -9.92311 -9.90316 -1.01101 -0.94842 -0.94027 -0.82156 -0.80445 -0.72129 -0.70788 -0.67234 -0.60237 -0.59731 -0.55188 -0.52563 -0.50861 -0.48503 -0.45529 -0.43581 -0.42111 -0.40796 -0.40453 -0.39398 -0.38447 -0.36438 -0.35553 -0.35378 -0.35008 -0.33337 -0.33288 -0.31590 -0.30381 -0.25049 -0.23009 -0.22185 -0.20294 -0.20193 -0.09792 -0.07933 -0.02718 -0.00153 0.02406 0.06246 0.08688 0.08939 0.10709 0.11508 0.12923 0.13199 0.14660 0.16015 0.16789 0.17368 0.18069 0.19221 0.21223 0.22562 0.24083 0.24514 0.25530 0.25766 0.26878 0.27472 0.29177 0.29207 0.30536 0.31956 0.32958 0.33885 0.35248 0.36456 0.36665 0.38299 0.38388 0.39015 0.40180 0.40330 0.40706 0.43220 0.44718 0.47505 0.47795 0.49156 0.50000 0.50907 0.52977 0.53695 0.56012 0.59560 0.61664 0.62830 0.66084 0.67145 0.68847 0.69944 0.73733 0.76161 0.77266 0.79386 0.79816 0.82861 0.85187 0.85999 0.88381 0.89713 0.95074 0.97400 0.98970 1.02041 1.02928 1.05229 1.06097 1.10118 1.11108 1.12362 1.13373 1.15740 1.21311 1.30088 1.33429 1.36090 1.43683 1.65148 1.68632 1.70806 22.25071 22.47930 22.51486 22.56247 22.58679 22.61627 22.66919 22.70398 22.76872 31.47059 41.47697 41.53962 41.56591 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 O O O N C C C C C C C C C H H H H H H H H H -0.488703 -0.213621 -0.275449 -0.641491 0.324758 0.123452 -0.470121 0.262707 -0.320916 -0.402664 0.120473 0.153882 -0.789504 0.327755 0.247793 0.221820 0.235338 0.235464 0.264633 0.378708 0.376591 0.329093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.109995 -0.213621 -0.275449 0.064193 0.324758 0.123452 -0.142366 0.262707 -0.073123 -0.180844 0.120473 0.153882 -0.054068 0.00000 -5.95176053e-01 3.43392176e+00 4.90485037e-03 1.66379747e+02 -6.44586887e+00 1.32506839e+02 -3.36924205e-02 7.04855147e-03 5.09736235e+01 -7.0229 0.0004 0.0006 0.0006 6.4733 7.4091 49.2358 61.1545 104.6553 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 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 49.2248 61.1531 104.6549 140.1642 143.4915 152.2915 259.0928 292.2051 318.1562 347.9856 370.1322 381.0799 427.7602 460.2804 503.3563 534.7136 556.6550 575.5523 593.1842 631.4278 669.5625 677.4455 710.5612 738.3030 769.3227 808.0637 858.3169 942.6635 958.8534 1000.1860 1030.9914 1057.5541 1086.6457 1095.5882 1143.5231 1172.6715 1232.8701 1255.3251 1287.3157 1341.0733 1368.0271 1400.7903 1418.6763 1447.3278 1463.5925 1484.9317 1570.5050 1581.8914 1605.9465 1619.6123 1633.3764 2984.0545 3068.4232 3114.8753 3126.5133 3157.4982 3162.7733 3470.7865 3591.4516 3650.0258 5.0425 5.2249 5.2878 1.2301 6.2928 2.9219 4.7285 4.9049 4.7384 6.8678 1.1486 5.2603 3.1859 5.0770 3.2305 4.0740 4.8268 1.7732 3.6404 1.7123 5.6539 1.1409 3.4494 5.5482 4.9951 1.4977 6.0497 1.3727 1.9780 1.4064 1.7771 2.1311 3.2414 1.9747 1.6625 1.1597 2.3334 3.2705 1.6484 3.2510 1.2616 7.9168 4.7460 1.0980 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