Gaussian 09 GINC-KIMIK2028 CBGUSER 000292547 EM64L-G09RevD.01 9-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 130.0804 0 1 AuxInfo=1/0/N:5,6,7,10,4,8,9,3,1,2/E:(1,2)/CRV:3.3,4.2,6.3,7.3,8.1,10.1/rA:19OO1N1CCCC3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s8;s3s8;s4;s5;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19970.inp" -scrdir="/scratch/" chk=000292547.chk nprocshared=4 mem=7GB #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 000292547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 19 9 10 5 6 7 11 12 13 14 15 16 17 8 18 9 10 1.3698 0.9989 1.2108 1.1562 1.5327 1.5327 1.5068 1.1222 1.0976 1.0963 1.097 1.0976 1.0963 1.097 1.35 1.1014 1.4855 1.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 4 4 4 12 12 13 4 4 4 15 15 16 4 4 8 7 7 9 1 1 2 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 19 6 7 11 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 8 18 18 9 10 10 2 8 8 112.2871 111.7215 108.8579 108.2965 108.8566 108.2968 110.8217 110.7789 112.3605 111.6187 107.0209 107.1108 107.6845 110.7788 112.3604 111.6186 107.0211 107.1109 107.6846 125.0906 115.291 119.6185 118.9413 123.5227 117.5361 120.3791 111.7697 127.8513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 3 3 10 10 8 8 11 11 -1 -2 179.305 estimate D2E/DX2|estimate D2E/DX2 180.0038 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 19 19 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 4 4 18 18 7 7 10 10 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 2 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 18 8 18 8 18 9 10 9 10 1 2 1 2 0.0027 179.9983 61.236 -58.4093 -179.4973 -178.5184 61.8363 -59.2517 -57.9505 -177.5958 61.3162 -61.2341 58.4112 179.4992 178.5195 -61.8351 59.2529 57.9522 177.5976 -61.3145 119.0152 -60.9858 -118.9848 61.0142 0.0149 -179.986 179.9993 -0.0012 0.0004 179.9999 -179.9884 0.0068 0.0121 -179.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15813 LenC2= 2931 LenP2D= 10494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.42D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00334 0.00676 0.00958 0.01330 0.01498 0.01788 0.01880 0.02091 0.02748 0.04275 0.04565 0.05447 0.05451 0.05637 0.05649 0.05711 0.07900 0.12867 0.15999 0.16000 0.16000 0.16000 0.16006 0.16025 0.16412 0.16733 0.17399 0.22035 0.23172 0.24681 0.25129 0.25329 0.29179 0.29692 0.30984 0.31342 0.33534 0.33924 0.33951 0.34018 0.34050 0.34099 0.34111 0.35745 0.41424 0.48429 0.50773 0.55037 0.89460 1.11712 RFO step: Lambda=-1.29359713D-07. 1 2 3 0.00111929 0.00000251 0.00000000 0.00000250 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.63445 1.88066 2.36760 2.26036 2.93994 2.93995 2.84403 2.09061 2.08793 2.09006 2.08623 2.08793 2.09006 2.08623 2.59650 2.08155 2.82844 2.71933 1.91397 1.93152 1.91222 1.89736 1.91220 1.89736 1.91301 1.91408 1.93793 1.94562 1.88501 1.88913 1.89036 1.91408 1.93793 1.94561 1.88502 1.88913 1.89036 2.21332 2.04285 2.02702 2.06979 2.13128 2.08211 2.14642 1.94765 2.18911 3.12067 3.14053 0.00009 3.14148 1.02073 -1.06114 3.11258 3.13113 1.04926 -1.06020 -1.06187 3.13945 1.02999 -1.02069 1.06119 -3.11254 -3.13110 -1.04923 1.06023 1.06191 -3.13940 -1.02994 2.08064 -1.06096 -2.08048 1.06110 0.00007 -3.14153 -3.14159 0.00002 0.00002 -3.14156 -3.14151 -0.00012 0.00008 3.14146 -0.00003 -0.00005 0.00005 -0.00015 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00007 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00003 0.00009 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00009 -0.00003 -0.00003 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00006 0.00000 -0.00011 0.00003 -0.00003 0.00005 -0.00003 0.00004 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00012 -0.00010 -0.00002 0.00009 0.00011 -0.00002 0.00002 -0.00022 -0.00020 -0.00020 -0.00025 -0.00024 -0.00023 -0.00032 -0.00030 -0.00030 0.00022 0.00020 0.00020 0.00025 0.00024 0.00023 0.00032 0.00030 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00012 -0.00007 0.00006 -0.00032 0.00000 0.00000 -0.00015 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00006 -0.00005 -0.00016 0.00008 0.00011 -0.00011 0.00004 -0.00016 0.00006 -0.00016 0.00032 -0.00005 0.00007 0.00002 0.00004 -0.00011 0.00002 -0.00004 0.00007 0.00002 0.00004 -0.00011 0.00002 -0.00010 -0.00008 0.00017 0.00016 -0.00012 -0.00004 -0.00013 0.00011 0.00002 0.00221 0.00441 -0.00044 0.00050 0.00108 0.00101 0.00092 0.00111 0.00104 0.00096 0.00143 0.00136 0.00128 -0.00108 -0.00101 -0.00093 -0.00111 -0.00104 -0.00095 -0.00144 -0.00137 -0.00129 -0.00006 -0.00002 -0.00013 -0.00009 -0.00009 -0.00005 -0.00010 -0.00015 -0.00014 -0.00019 -0.00042 0.00056 -0.00036 0.00061 -0.00010 -0.00008 0.00005 -0.00023 -0.00003 -0.00003 -0.00011 -0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 0.00005 -0.00009 -0.00003 -0.00010 0.00008 0.00000 -0.00008 0.00001 -0.00011 0.00003 -0.00011 0.00026 -0.00005 0.00006 0.00002 0.00004 -0.00009 0.00002 -0.00004 0.00006 0.00002 0.00004 -0.00009 0.00002 -0.00008 -0.00007 0.00015 0.00012 -0.00009 -0.00002 -0.00001 0.00001 0.00000 0.00230 0.00452 -0.00046 0.00052 0.00086 0.00080 0.00072 0.00086 0.00080 0.00072 0.00112 0.00106 0.00098 -0.00086 -0.00081 -0.00073 -0.00085 -0.00080 -0.00072 -0.00112 -0.00106 -0.00099 -0.00006 -0.00002 -0.00013 -0.00009 -0.00009 -0.00005 -0.00010 -0.00016 -0.00014 -0.00020 -0.00043 0.00058 -0.00037 0.00063 2.63435 1.88058 2.36764 2.26013 2.93990 2.93991 2.84392 2.09060 2.08794 2.09007 2.08628 2.08794 2.09007 2.08628 2.59641 2.08152 2.82834 2.71941 1.91397 1.93144 1.91223 1.89725 1.91223 1.89725 1.91327 1.91403 1.93798 1.94564 1.88506 1.88904 1.89038 1.91403 1.93798 1.94564 1.88506 1.88904 1.89038 2.21324 2.04277 2.02717 2.06991 2.13119 2.08209 2.14641 1.94766 2.18911 3.12297 3.14505 -0.00037 -3.14119 1.02159 -1.06034 3.11331 3.13199 1.05006 -1.05948 -1.06075 3.14051 1.03097 -1.02155 1.06038 -3.11327 -3.13195 -1.05002 1.05951 1.06079 -3.14046 -1.03093 2.08058 -1.06099 -2.08061 1.06101 -0.00001 -3.14158 3.14150 -0.00014 -0.00012 3.14142 3.14125 0.00046 -0.00030 -3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000025 0.006869 0.001119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.304672e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 19 9 10 5 6 7 11 12 13 14 15 16 17 8 18 9 10 1.3941 0.9952 1.2529 1.1961 1.5557 1.5558 1.505 1.1063 1.1049 1.106 1.104 1.1049 1.106 1.104 1.374 1.1015 1.4967 1.439 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 9 5 5 5 6 6 7 4 4 4 12 12 13 4 4 4 15 15 16 4 4 8 7 7 9 1 1 2 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 19 6 7 11 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 8 18 18 9 10 10 2 8 8 109.6622 110.6677 109.5621 108.7108 109.5607 108.7107 109.6074 109.6686 111.0351 111.4757 108.0034 108.2391 108.3098 109.6686 111.0349 111.4755 108.0036 108.2392 108.3099 126.8138 117.0466 116.1396 118.5903 122.1135 119.2962 122.9811 111.5923 125.4266 -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 A29 3 10 8 11 -1 178.801 -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 19 19 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 4 4 18 18 7 7 10 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 2 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 18 8 18 8 18 9 10 9 10 1 2 1 0.0052 -180.0064 58.4836 -60.7988 178.3379 179.4007 60.1183 -60.745 -60.8404 179.8772 59.0138 -58.4809 60.8016 -178.3351 -179.3989 -60.1163 60.7469 60.8431 -179.8743 -59.0111 119.2121 -60.7888 -119.2027 60.7964 0.0042 -179.9966 180.0004 0.0009 0.0012 180.0017 180.005 -0.007 0.0045 -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 0 130.0804 AuxInfo=1/0/N:5,6,7,10,4,8,9,3,1,2/E:(1,2)/CRV:3.3,4.2,6.3,7.3,8.1,10.1/rA:19OO1N1CCCC3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s8;s3s8;s4;s5;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.240529 0.000000 3.357033 4.722978 0.000000 4.900895 4.396890 3.748651 0.000000 5.810557 5.090976 4.759133 1.532664 0.000000 5.810168 5.091003 4.758618 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-0.05936 0.04509 -0.00011 -0.00001 0.02179 -0.02526 -0.03838 0.00001 -0.02264 -0.03840 0.00011 -0.07655 -0.00061 0.15560 -0.00006 0.00028 0.06630 0.11024 0.09159 -0.24749 0.00006 0.03993 0.08592 -0.00058 0.16148 0.35682 0.41242 0.00020 -0.43784 -0.35652 0.36142 -0.00001 -0.01005 0.08953 0.68841 -0.42766 -0.01795 0.00410 -0.35854 0.00365 -0.34712 0.21129 -0.00001 0.23060 0.08433 -0.10661 0.44236 -0.51167 -0.00729 -0.00965 -0.00444 0.00000 0.00176 0.00114 0.00666 0.00282 -0.02597 0.01713 0.00032 -0.00005 -0.00012 -0.00131 0.00116 0.00021 0.00124 0.00045 0.00001 0.00018 0.01038 -0.00679 -0.00233 -0.00833 -0.01185 0.05009 -0.00011 0.06541 0.04282 -0.06052 0.03805 0.00001 -0.04480 0.00880 0.00010 0.02224 -0.00001 0.08725 -0.00001 0.02829 -0.00002 0.04019 0.01407 -0.00011 0.00000 -0.00001 0.01901 0.00002 0.00006 -0.09589 1.36301 -0.11332 -0.00001 -0.10836 -0.29315 -0.00062 -0.14608 -0.25237 -0.44730 -0.12937 -0.42721 0.00042 -0.00005 -0.55420 0.00001 -0.27188 0.08514 0.00008 -0.30712 0.00236 -0.36553 0.40057 -0.00100 -0.00011 0.58736 0.32935 -0.20619 0.00028 -0.23239 0.03423 0.00065 -0.25307 -0.38506 0.09072 -0.00011 0.00065 0.17176 -0.04682 -0.18930 -0.07791 -0.00013 -0.08633 0.45724 -0.00015 0.04083 -0.79986 -0.84941 0.00010 1.40386 0.38504 -0.61824 0.00006 -0.35006 -0.56160 -0.18041 0.77783 0.73212 0.00113 -0.14118 0.00298 -0.29420 0.02144 0.00011 0.06641 0.16309 -0.17332 -0.20864 0.37031 -0.01472 0.06439 0.05487 0.00001 -0.04678 0.01006 -0.03078 0.01207 -0.00357 -0.00333 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13231 0.85943 0.95128 0.87810 0.99070 1.21207 1.26269 0.20077 0.41530 0.50985 1.13245 0.85922 0.97361 0.83285 1.30088 1.07875 1.03104 0.44395 0.19614 0.36535 1.16036 0.82965 0.94757 0.74982 0.82273 1.09240 0.82470 0.20211 0.14835 0.21187 1.17428 0.81413 0.72595 0.57530 0.85410 0.91751 0.86555 0.04801 0.15336 0.02769 1.17423 0.81433 0.72720 0.68679 0.91045 0.92540 0.88386 0.20850 0.20706 0.15438 1.17423 0.81433 0.72720 0.68678 0.91046 0.92544 0.88380 0.20852 0.20713 0.15429 1.17454 0.81382 0.76662 0.54943 0.93245 0.96023 0.65549 -0.00412 0.16354 0.17368 1.17425 0.81403 0.75299 0.39707 0.92930 0.86763 0.86159 -0.07290 -0.11382 0.23853 1.17454 0.81386 0.80886 0.18277 0.86882 0.87134 0.74658 0.13125 0.11447 0.16638 1.17451 0.81354 0.78043 0.30286 0.80538 0.95941 0.80727 0.23349 0.14499 0.19651 0.50839 0.24352 0.51218 0.25588 0.51330 0.27096 0.51297 0.25062 0.51218 0.25588 0.51330 0.27096 0.51297 0.25062 0.50753 0.21089 0.46711 0.14258 -2.0383 2.3739 -0.0011 3.1289 -46.0819 -74.6165 -58.0690 1.6106 -0.0017 0.0050 13.5072 -15.0273 1.5201 1.6106 -0.0017 0.0050 64.1350 15.2080 0.0155 -13.7819 6.4282 -0.0042 9.7160 -1.9222 -0.0028 0.0059 -1214.9394 -693.2364 -223.9195 63.8327 -0.0271 -3.1577 0.0870 0.0205 0.0474 -364.7063 -285.1769 -132.0723 0.0139 0.0158 5.9600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:5,6,7,10,4,8,9,3,1,2/E:(1,2)/CRV:3.3,4.2,6.3,7.3,8.1,10.1/rA:19OO1N1CCCC3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s8;s3s8;s4;s5;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.326970 0.000000 3.465153 4.839764 0.000000 4.966547 4.388373 3.800433 0.000000 5.897183 5.090910 4.832610 1.555749 0.000000 5.897040 5.090836 4.833097 1.555752 2.559148 0.000000 3.657608 2.886480 3.552739 1.504996 2.500660 2.500641 0.000000 2.391542 2.446213 2.634993 2.575095 3.612639 3.612557 1.374007 0.000000 1.394090 1.252879 3.620540 3.911332 4.791190 4.791132 2.469094 1.496746 0.000000 2.714228 3.707792 1.196130 3.040830 4.129052 4.128908 2.461867 1.439007 2.533541 0.000000 4.986602 4.920532 3.045748 1.106301 2.179105 2.179108 2.146242 2.700188 4.183841 2.592998 0.000000 6.866471 6.162313 5.367163 2.190487 1.104884 2.784271 3.457846 4.538387 5.811204 4.845598 2.515544 0.000000 6.201570 4.981435 5.683011 2.208813 1.106012 2.824444 2.766441 4.022091 4.958924 4.832504 3.106790 1.788691 0.000000 5.661789 5.066416 4.610782 2.212856 1.103985 3.529741 2.777239 3.580931 4.684763 3.973546 2.530483 1.789718 1.791431 0.000000 6.866362 6.162251 5.367627 2.190489 2.784250 1.104885 3.457833 4.538332 5.811162 4.845497 2.515563 2.552153 3.151988 3.796398 0.000000 6.201393 4.981320 5.683418 2.208815 2.824466 1.106013 2.766400 4.021985 4.958829 4.832353 3.106792 3.152056 2.639271 3.847265 1.788694 0.000000 5.661551 5.066322 4.611641 2.212856 3.529738 1.103985 2.777228 3.580802 4.684682 3.973285 2.530465 3.796400 3.847258 4.392195 1.789720 1.791432 0.000000 3.962303 2.492898 4.576867 2.232925 2.844701 2.844735 1.101508 2.105889 2.596017 3.429373 3.121535 3.857701 2.661570 3.197353 3.857716 2.661579 3.197436 0.000000 0.995204 2.413655 4.435116 5.808948 6.680108 6.679945 4.416643 3.258988 1.966614 3.708562 5.919165 7.691322 6.873851 6.435983 7.691192 6.873649 6.435715 4.528016 0.000000 1.8563095 0.8137844 0.6465503 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= 116 116 116 116 117 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15813 LenC2= 2925 LenP2D= 10448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.50D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.456072404600 -476.401281024572 0.054791380029 -476.618785221796 -0.217504197224 -476.619903012389 -0.001117790593 -476.663406915553 -0.043503903164 -476.702497880329 -0.039090964777 -476.703763086060 -0.001265205730 -476.703982621227 -0.000219535167 -476.703996682723 -0.000014061496 -476.703999129931 -0.000002447208 -476.703976184780 0.000022945151 -476.703976252327 -0.000000067547 -476.703976234146 0.000000018181 -476.703976268848 -0.000000034702 -476.703976272492 -0.000000003645 -476.703976272706 -0.000000000214 -476.703976272744 -0.000000000038 -476.703976272738 0.000000000006 -476.703976273 18 4.749146560244e+02 -2.093839081415e+03 6.517755565880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25684250. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.01931390e-01 9.33946255e-01 -4.16845851e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019578300 -0.022670156 0.000005486 -0.006337334 0.068420758 -0.000014885 0.006922635 -0.088342097 0.000031207 0.005742072 -0.010302717 0.000008745 -0.004941349 -0.000844645 0.007571278 -0.004940971 -0.000852638 -0.007572992 -0.021969256 0.002688936 0.000001849 0.016151631 -0.000797529 0.000005836 0.002222041 -0.039911074 0.000001961 -0.009132199 0.078450797 -0.000030408 0.001758719 0.009649020 -0.000006821 -0.004500840 -0.002860731 -0.001324398 0.000151912 0.006834039 -0.001194722 0.003068845 -0.001339478 0.003906365 -0.004501086 -0.002859004 0.001327674 0.000152309 0.006835697 0.001186611 0.003069190 -0.001344183 -0.003903978 0.004053088 -0.000702843 -0.000000086 -0.006547706 -0.000052151 0.000001278 0.088342097 0.019968354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -476.713146860678 -476.713378095041 -0.000231234363 -476.713374804801 0.000003290240 -476.713379530715 -0.000004725914 -476.713382968576 -0.000003437862 -476.713384675196 -0.000001706619 -476.713384643785 0.000000031411 -476.713384723720 -0.000000079935 -476.713384744609 -0.000000020889 -476.713384749206 -0.000000004597 -476.713384750024 -0.000000000818 -476.713384750080 -0.000000000056 -476.713384750094 -0.000000000014 -476.713384750 13 4.743566380137e+02 -2.080170689296e+03 6.452844250711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25683151. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -18.828320 -18.782667 -14.024300 -10.060137 -9.974019 -9.959559 -9.959480 -9.937517 -9.907105 -9.907092 -1.035216 -0.954605 -0.845511 -0.785891 -0.733058 -0.636968 -0.635969 -0.578155 -0.553965 -0.492282 -0.463733 -0.427370 -0.420851 -0.409062 -0.388410 -0.386971 -0.358683 -0.357593 -0.338096 -0.326804 -0.322088 -0.318821 -0.308874 -0.304313 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1.249867 1.118602 1.007534 2.300273 1.334793 1.358345 1.224356 1.306106 1.910404 1.444176 2.357878 1.543972 2.432339 1.747049 2.125166 1.907779 1.598990 1.917106 1.138380 1.211264 1.294582 1.142022 1.423637 2.205039 1.631084 1.306428 1.462100 1.110464 1.045668 1.000466 1.342517 1.637087 1.481304 1.225336 1.536974 1.434499 1.578319 1.545257 1.304722 0.992354 1.384922 1.895080 2.294868 1.945697 2.125846 2.205342 1.563390 1.462720 2.733534 1.827928 1.896578 1.648418 1.875022 3.127673 1.816775 2.463970 2.097032 2.419251 1.857058 2.092228 2.490951 2.755260 2.598573 2.581629 3.103359 3.169106 3.973981 3.171281 3.011349 2.862595 2.820351 2.860384 2.732772 2.545795 2.969879 2.974491 2.569816 2.741010 2.524079 2.999731 3.265947 3.384279 4.884991 5.157282 57.411568 57.402326 57.402028 57.397065 57.403900 57.385071 57.392816 80.058838 105.853815 105.842027 4.743566380137D+02 PT436.500S Mon Apr 9 23:37:42 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C 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-0.03048 0.01095 -0.00795 -0.00430 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13237 0.85935 0.95612 0.88882 0.98974 1.19070 1.26335 0.20650 0.40922 0.50980 1.13254 0.85915 0.97752 0.85367 1.29877 1.04453 1.02987 0.45709 0.20811 0.37792 1.16046 0.82960 0.95466 0.77208 0.81276 1.06413 0.82077 0.21816 0.15587 0.22711 1.17430 0.81412 0.72562 0.58677 0.84788 0.92401 0.85662 0.05032 0.15212 0.03682 1.17427 0.81435 0.72657 0.69627 0.90271 0.92016 0.87605 0.20309 0.20432 0.15641 1.17427 0.81435 0.72657 0.69627 0.90271 0.92019 0.87601 0.20309 0.20437 0.15635 1.17457 0.81383 0.76900 0.55004 0.92597 0.96066 0.64615 -0.01532 0.16601 0.17540 1.17430 0.81406 0.75215 0.41719 0.92044 0.85792 0.85613 -0.07707 -0.12025 0.24690 1.17463 0.81390 0.80757 0.22272 0.85129 0.86044 0.73145 0.12663 0.10349 0.17610 1.17458 0.81361 0.78309 0.34489 0.78941 0.94656 0.79209 0.23924 0.12736 0.20341 0.51414 0.23483 0.50925 0.26375 0.50949 0.27718 0.51010 0.25559 0.50925 0.26375 0.50949 0.27718 0.51010 0.25560 0.50735 0.21423 0.47108 0.13939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.405975 -0.239179 -0.015610 -0.168591 -0.674190 -0.674187 -0.166302 0.158218 0.131782 -0.214231 0.251037 0.227004 0.213335 0.234303 0.227003 0.213338 0.234298 0.278421 0.389526 0.00000 -8.08092213e-01 9.41577126e-01 -8.93378674e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0540 2.3933 -0.0023 3.1538 -45.9430 -75.3585 -58.4508 2.0123 -0.0026 0.0112 13.9744 -15.4411 1.4667 2.0123 -0.0026 0.0112 61.9697 17.4246 0.0095 -13.6945 8.6454 -0.0072 9.1809 -1.4949 -0.0183 0.0118 -1236.4881 -729.6545 -226.2830 73.4683 -0.0500 -2.4877 0.2253 0.0008 0.1244 -372.9198 -291.8358 -137.4022 0.0459 0.0023 6.3885 0 -476.7133848 5.467E-9 4.219E-5 10.3896465,-11.4800667,1.0904201,1.4961028,-0.0019658,0.0083616 C01 [X(C7H9N1O2)] -0.8080922 0.9415771 -0.0008934 @ 0.000002333 0.000013611 0.000005926 -0.000017865 0.000052857 0.000010820 0.000004114 0.000152944 -0.000041913 0.000019017 -0.000003551 -0.000004786 0.000015370 0.000007760 -0.000039857 0.000013253 0.000007113 0.000041025 0.000060739 -0.000024460 -0.000000669 -0.000047425 0.000068151 -0.000029991 0.000064371 -0.000044814 -0.000028244 -0.000019055 -0.000191398 0.000082375 -0.000026918 0.000006669 -0.000000018 -0.000004779 -0.000014928 0.000002417 -0.000003173 0.000013700 -0.000000309 0.000006183 -0.000007892 0.000021121 -0.000004964 -0.000014377 -0.000002941 -0.000003285 0.000013660 0.000000257 0.000006225 -0.000007605 -0.000021337 -0.000016718 -0.000005751 0.000005360 -0.000047421 -0.000021688 0.000000763 130.0804 AuxInfo=1/0/N:5,6,7,10,4,8,9,3,1,2/E:(1,2)/CRV:3.3,4.2,6.3,7.3,8.1,10.1/rA:19OO1N1CCCC3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s8;s3s8;s4;s5;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000292547 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:5,6,7,10,4,8,9,3,1,2/E:(1,2)/CRV:3.3,4.2,6.3,7.3,8.1,10.1/rA:19OO1N1CCCC3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s8;s3s8;s4;s5;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20386.inp" -scrdir="/scratch/" chk=000292547-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 000292547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000194 0.000042 0.002135 0.000730 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.316556e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.8162546195 118 276 118 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:5,6,7,10,4,8,9,3,1,2/E:(1,2)/CRV:3.3,4.2,6.3,7.3,8.1,10.1/rA:19OO1N1CCCC3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s8;s3s8;s4;s5;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.326970 0.000000 3.465153 4.839765 0.000000 4.966547 4.388374 3.800433 0.000000 5.897183 5.090910 4.832611 1.555748 0.000000 5.897040 5.090837 4.833096 1.555752 2.559147 0.000000 3.657608 2.886480 3.552739 1.504995 2.500660 2.500641 0.000000 2.391543 2.446213 2.634993 2.575095 3.612639 3.612557 1.374006 0.000000 1.394090 1.252880 3.620540 3.911332 4.791190 4.791132 2.469095 1.496746 0.000000 2.714228 3.707792 1.196130 3.040830 4.129052 4.128908 2.461867 1.439006 2.533541 0.000000 4.986602 4.920532 3.045748 1.106301 2.179104 2.179108 2.146242 2.700187 4.183841 2.592998 0.000000 6.866471 6.162313 5.367164 2.190487 1.104884 2.784271 3.457847 4.538387 5.811204 4.845598 2.515544 0.000000 6.201569 4.981435 5.683011 2.208813 1.106012 2.824444 2.766441 4.022090 4.958923 4.832503 3.106790 1.788691 0.000000 5.661789 5.066416 4.610783 2.212856 1.103985 3.529740 2.777239 3.580931 4.684763 3.973546 2.530482 1.789718 1.791430 0.000000 6.866361 6.162251 5.367628 2.190489 2.784249 1.104884 3.457833 4.538332 5.811162 4.845496 2.515564 2.552153 3.151988 3.796398 0.000000 6.201393 4.981320 5.683418 2.208815 2.824466 1.106013 2.766399 4.021985 4.958829 4.832352 3.106792 3.152057 2.639271 3.847265 1.788694 0.000000 5.661550 5.066322 4.611641 2.212856 3.529737 1.103985 2.777227 3.580801 4.684682 3.973284 2.530465 3.796400 3.847258 4.392194 1.789719 1.791432 0.000000 3.962302 2.492898 4.576867 2.232925 2.844701 2.844735 1.101508 2.105889 2.596017 3.429373 3.121535 3.857702 2.661570 3.197353 3.857716 2.661580 3.197436 0.000000 0.995204 2.413655 4.435116 5.808948 6.680108 6.679946 4.416643 3.258989 1.966614 3.708561 5.919165 7.691322 6.873850 6.435982 7.691191 6.873649 6.435714 4.528015 0.000000 C7H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:5,6,7,10,4,8,9,3,1,2/E:(1,2)/CRV:3.3,4.2,6.3,7.3,8.1,10.1/rA:19OO1N1CCCC3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s8;s3s8;s4;s5;s5;s5;s6;s6;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.8563097 0.8137844 0.6465503 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= 3081 NPrTT= 15813 LenC2= 2925 LenP2D= 10448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.50D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.470792990196 -476.367509457966 0.103283532230 -476.611833931311 -0.244324473345 -476.610441962959 0.001391968352 -476.672657705772 -0.062215742813 -476.710311803496 -0.037654097724 -476.712821559396 -0.002509755900 -476.713326405348 -0.000504845952 -476.713377605613 -0.000051200265 -476.713380791915 -0.000003186302 -476.713384765252 -0.000003973337 -476.713384789145 -0.000000023893 -476.713384789503 -0.000000000357 -476.713384830838 -0.000000041336 -476.713384834262 -0.000000003423 -476.713384834883 -0.000000000621 -476.713384834914 -0.000000000031 -476.713384834915 -0.000000000001 -476.713384835 18 4.743566330990e+02 -2.080170706282e+03 6.452844337286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25683347. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25677159. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 1.99D+02 1.07D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 1.52D+02 2.61D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 8.17D-01 1.92D-01. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 7.82D-04 5.16D-03. 35 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 1.22D-07 4.36D-05. 7 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 5.48D-12 4.49D-07. 1 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 9.22D-16 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 271 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.850 7.424 97.549 0.001 -0.003 57.084 186.709 32.620 222.297 0.003 -0.021 82.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT472.500S Mon Apr 9 23:39:55 2018 -18.82832 -18.78267 -14.02430 -10.06014 -9.97402 -9.95956 -9.95948 -9.93752 -9.90710 -9.90709 -1.03522 -0.95460 -0.84551 -0.78589 -0.73306 -0.63697 -0.63597 -0.57816 -0.55397 -0.49228 -0.46373 -0.42737 -0.42085 -0.40906 -0.38841 -0.38697 -0.35868 -0.35759 -0.33810 -0.32680 -0.32209 -0.31882 -0.30887 -0.30431 -0.29327 -0.25633 -0.25235 -0.11827 -0.04477 -0.02470 0.02632 0.06778 0.07566 0.08682 0.10189 0.10331 0.11983 0.13063 0.14597 0.15647 0.16388 0.16419 0.17531 0.18032 0.20137 0.20741 0.23183 0.24736 0.24897 0.25845 0.27523 0.29585 0.30310 0.32186 0.32496 0.33816 0.33996 0.36397 0.38549 0.40053 0.40245 0.40769 0.42185 0.43840 0.47517 0.47786 0.47916 0.53650 0.54634 0.58966 0.61022 0.62607 0.65039 0.66242 0.66279 0.75879 0.77719 0.79232 0.81371 0.82974 0.84575 0.93097 0.96716 0.98450 1.00431 1.03040 1.05071 1.06571 1.06659 1.09794 1.11422 1.14850 1.20554 1.27641 1.35412 1.38445 1.55605 1.69948 22.29691 22.49029 22.52994 22.59895 22.61757 22.64394 22.69430 31.48046 41.44175 41.52096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.405975 -0.239178 -0.015610 -0.168584 -0.674192 -0.674189 -0.166305 0.158217 0.131780 -0.214232 0.251036 0.227004 0.213335 0.234304 0.227003 0.213338 0.234298 0.278422 0.389526 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.016448 -0.239178 -0.015610 0.082451 0.000451 0.000451 0.112118 0.158217 0.131780 -0.214232 0.00000 -8.04600576e-01 -9.44567159e-01 2.65772933e-04 1.14849676e+02 7.42446102e+00 9.75487689e+01 1.29604541e-03 -2.74541167e-03 5.70835202e+01 -5.4012 -3.9898 -0.0008 -0.0007 0.0004 11.8179 38.6752 64.1591 98.8525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2553 64.1391 98.8384 113.5711 149.3668 208.4637 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