Gaussian 09 GINC-KIMIK2156 CBGUSER 000005094 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.08859999999993 0 1 AuxInfo=1/0/N:12,13,11,9,10,14,8,6,5,7,4,2,3,1/E:(12,13)/CRV:2.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:22OO1O1O1NN2NNC3C3CCC3C3HHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s1s9;s5;s6s10;s1s4s8;s11;s11;s12;s12;s12;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4341.inp" -scrdir="/scratch/" chk=000005094.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005094 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 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 5 5 5 6 6 7 8 8 8 9 10 11 11 12 12 12 13 11 14 7 7 14 9 10 12 9 13 10 14 21 22 11 13 15 16 17 18 19 20 1.4321 1.3643 1.2643 1.2644 1.2265 1.3567 1.3665 1.4458 1.3031 1.3724 1.3991 1.373 1.0146 1.0144 1.4969 1.3751 1.0956 1.0956 1.0916 1.093 1.093 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 10 9 2 2 3 14 14 21 5 5 6 5 5 7 1 1 1 9 9 15 5 5 5 17 17 18 6 6 10 1 1 4 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 10 12 12 13 3 10 10 21 22 22 6 11 11 7 13 13 9 15 16 15 16 16 17 18 19 18 19 19 10 20 20 4 8 8 115.7101 106.7365 126.7689 126.4945 104.046 120.8764 119.5704 119.5532 121.3807 121.3962 117.2231 113.2155 121.4897 125.2948 123.7489 104.8327 131.4184 107.03 109.2134 109.2169 110.2848 110.2889 110.7217 110.6472 108.9523 108.9559 108.0587 108.0697 112.1603 111.1693 120.9023 127.9284 125.313 110.3917 124.2953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 10 10 12 12 9 9 12 12 9 9 9 10 10 10 13 13 9 9 2 2 3 3 21 21 22 22 5 5 5 6 6 6 5 5 7 7 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 14 14 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 13 13 13 13 9 15 16 4 8 6 11 6 11 7 13 7 13 17 18 19 17 18 19 5 11 10 20 5 13 5 13 1 4 1 4 1 15 16 1 15 16 6 20 6 20 -179.9973 60.6148 -60.6026 -0.0026 -179.9999 -0.0064 -179.9239 179.8828 -0.0347 179.9429 -0.0209 0.0532 -179.9106 0.1152 118.778 -118.5633 179.9833 -61.3539 61.3048 0.0307 179.9445 -0.0443 -179.9852 -179.9442 0.0092 0.0144 179.9677 -0.0053 179.9973 179.9977 0.0003 179.905 -61.3998 61.2034 -0.0021 118.6931 -118.7037 0.041 179.9767 -179.9189 0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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= 5050 NPrTT= 26424 LenC2= 4513 LenP2D= 15536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.96D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00807 0.01086 0.01267 0.01603 0.01689 0.01704 0.02049 0.02049 0.02056 0.02085 0.02164 0.02228 0.02312 0.02518 0.06533 0.07266 0.07483 0.07680 0.10088 0.11140 0.13829 0.14849 0.15711 0.16000 0.16002 0.16100 0.16203 0.19441 0.21933 0.24398 0.24831 0.25000 0.25000 0.25000 0.25001 0.25240 0.27760 0.31779 0.33423 0.34058 0.34174 0.34392 0.34468 0.35280 0.35967 0.37214 0.39528 0.41474 0.44319 0.45249 0.45280 0.45505 0.48534 0.50096 0.51785 0.54967 0.62697 0.74944 0.77831 0.89066 RFO step: Lambda=-3.49071073D-06. 1 2 3 0.00175082 0.00000199 0.00000000 0.00000184 0.00000125 0.00000125 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 A35 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 2.76590 2.67896 2.44650 2.46313 2.37441 2.63139 2.66575 2.79287 2.57436 2.61626 2.70262 2.59233 1.92292 1.91968 2.84259 2.65284 2.09519 2.09519 2.07912 2.07952 2.07955 2.05309 1.97950 1.84185 2.20542 2.23591 1.84390 2.16502 2.04519 2.07297 2.09801 2.07233 2.11285 1.95584 2.11991 2.20744 2.17995 1.86354 2.23969 1.88004 1.91361 1.91360 1.94644 1.94648 1.86377 1.89926 1.92781 1.92783 1.91327 1.91327 1.88237 1.91965 2.13888 2.22466 2.16150 1.90014 2.22154 3.14158 1.02046 -1.02043 0.00002 -3.14153 0.00011 3.14152 -3.14156 -0.00015 -3.14156 -0.00001 0.00012 -3.14153 0.00078 2.10187 -2.10032 -3.14091 -1.03981 1.04118 -0.00016 -3.14156 0.00015 -3.14151 3.14063 -0.00090 0.00071 -3.14082 0.00001 -3.14154 3.14157 0.00002 3.14124 -1.04139 1.04066 -0.00057 2.09998 -2.10115 -0.00009 3.14158 3.14145 -0.00006 -0.00008 0.00000 -0.00026 -0.00024 -0.00078 -0.00002 0.00012 0.00005 -0.00034 0.00001 -0.00010 0.00029 0.00009 0.00000 0.00030 0.00050 -0.00001 -0.00001 0.00012 -0.00001 0.00000 -0.00005 0.00016 0.00005 -0.00013 0.00008 -0.00002 0.00003 -0.00001 -0.00002 0.00009 0.00021 -0.00030 0.00019 0.00007 -0.00026 0.00027 -0.00026 0.00000 0.00003 0.00002 0.00002 -0.00011 -0.00012 0.00015 0.00001 0.00006 0.00006 -0.00011 -0.00011 0.00007 0.00004 -0.00008 0.00004 0.00015 -0.00033 0.00018 0.00000 0.00010 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00008 0.00000 -0.00009 0.00009 0.00001 0.00000 0.00000 0.00000 0.00009 0.00009 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00092 0.00008 -0.00013 0.00014 0.00024 0.00016 -0.00001 -0.00018 0.00020 0.00026 0.00022 0.00004 0.00001 0.00038 0.00020 0.00002 0.00002 0.00013 0.00003 0.00004 -0.00003 0.00047 -0.00011 0.00029 -0.00018 -0.00001 0.00031 -0.00006 -0.00027 0.00037 -0.00003 -0.00034 0.00014 -0.00002 -0.00013 -0.00016 0.00000 0.00016 -0.00003 0.00010 0.00010 -0.00023 -0.00023 0.00030 0.00004 0.00010 0.00010 -0.00024 -0.00024 0.00023 -0.00002 -0.00011 0.00013 0.00019 0.00008 -0.00028 0.00001 0.00024 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00002 -0.00019 0.00022 -0.00001 -0.00021 0.00020 -0.00001 -0.00001 0.00002 -0.00001 0.00053 0.00051 -0.00046 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 -0.00001 -0.00004 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00005 0.00072 -0.00058 -0.00037 -0.00114 -0.00058 -0.00007 0.00002 -0.00064 -0.00025 -0.00072 0.00035 0.00013 -0.00003 0.00049 0.00070 -0.00012 -0.00013 0.00013 -0.00009 -0.00009 -0.00013 0.00032 0.00033 -0.00083 0.00050 -0.00023 -0.00027 0.00005 0.00022 0.00022 0.00142 -0.00164 0.00033 0.00042 -0.00075 0.00101 -0.00074 -0.00027 -0.00002 0.00000 0.00001 -0.00066 -0.00069 0.00136 -0.00021 0.00046 0.00047 -0.00093 -0.00092 0.00112 0.00031 -0.00043 0.00012 0.00045 -0.00132 0.00088 0.00000 0.00081 -0.00084 0.00006 -0.00008 -0.00013 0.00009 -0.00012 0.00010 -0.00007 -0.00011 -0.00008 -0.00012 -0.00008 -0.00107 0.00091 -0.00006 -0.00106 0.00092 0.00031 0.00009 -0.00038 -0.00010 0.00015 0.00019 -0.00021 -0.00016 0.00006 -0.00008 0.00008 -0.00006 -0.00015 -0.00055 0.00027 0.00010 -0.00030 0.00052 0.00031 0.00001 0.00027 -0.00003 -0.00031 -0.00020 -0.00049 -0.00050 -0.00100 -0.00034 0.00010 0.00001 -0.00082 -0.00006 -0.00046 0.00057 0.00017 -0.00002 0.00087 0.00090 -0.00010 -0.00011 0.00027 -0.00006 -0.00006 -0.00016 0.00079 0.00022 -0.00054 0.00032 -0.00024 0.00005 0.00000 -0.00004 0.00060 0.00139 -0.00198 0.00048 0.00041 -0.00088 0.00085 -0.00074 -0.00011 -0.00004 0.00010 0.00011 -0.00089 -0.00093 0.00167 -0.00017 0.00056 0.00057 -0.00117 -0.00116 0.00135 0.00029 -0.00054 0.00025 0.00064 -0.00124 0.00060 0.00000 0.00105 -0.00108 0.00006 -0.00008 -0.00014 0.00008 -0.00014 0.00007 -0.00007 -0.00009 -0.00006 -0.00008 -0.00006 -0.00126 0.00113 -0.00007 -0.00127 0.00112 0.00030 0.00008 -0.00036 -0.00011 0.00068 0.00070 -0.00066 -0.00064 0.00006 -0.00008 0.00008 -0.00006 -0.00015 -0.00059 0.00030 0.00010 -0.00034 0.00055 0.00028 0.00002 0.00026 0.00000 2.76559 2.67876 2.44600 2.46263 2.37342 2.63106 2.66585 2.79288 2.57354 2.61620 2.70216 2.59290 1.92310 1.91966 2.84346 2.65374 2.09509 2.09508 2.07939 2.07947 2.07949 2.05293 1.98030 1.84207 2.20488 2.23623 1.84366 2.16507 2.04519 2.07293 2.09860 2.07372 2.11087 1.95631 2.12032 2.20655 2.18081 1.86279 2.23958 1.88000 1.91371 1.91371 1.94555 1.94556 1.86544 1.89909 1.92837 1.92840 1.91211 1.91211 1.88372 1.91994 2.13834 2.22490 2.16214 1.89890 2.22214 3.14159 1.02151 -1.02151 0.00008 3.14158 -0.00002 -3.14159 3.14149 -0.00008 3.14156 -0.00010 0.00005 3.14158 0.00072 2.10061 -2.09919 -3.14097 -1.04109 1.04230 0.00014 -3.14148 -0.00020 3.14156 3.14131 -0.00020 0.00005 -3.14146 0.00008 3.14157 -3.14153 -0.00004 3.14109 -1.04198 1.04096 -0.00048 2.09964 -2.10060 0.00019 -3.14159 -3.14147 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000783 0.000147 0.008478 0.001751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.285836e-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 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 12 12 13 11 14 7 7 14 9 10 12 9 13 10 14 21 22 11 13 15 16 17 18 19 20 1.4637 1.4176 1.2946 1.3034 1.2565 1.3925 1.4107 1.4779 1.3623 1.3845 1.4302 1.3718 1.0176 1.0159 1.5042 1.4038 1.1087 1.1087 1.1002 1.1004 1.1004 1.0864 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 11 9 9 10 9 2 2 3 14 14 21 5 5 6 5 5 7 1 1 1 9 9 15 5 5 5 17 17 18 6 6 10 1 1 4 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 10 12 12 13 3 10 10 21 22 22 6 11 11 7 13 13 9 15 16 15 16 16 17 18 19 18 19 19 10 20 20 4 8 8 113.4173 105.5303 126.3613 128.1083 105.6477 124.0464 117.181 118.7725 120.2069 118.7356 121.0575 112.0611 121.4621 126.4768 124.9022 106.7729 128.3249 107.7186 109.6416 109.6414 111.5229 111.5252 106.7863 108.8195 110.4556 110.4566 109.6226 109.6224 107.8519 109.9879 122.5488 127.4634 123.8449 108.8701 127.285 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 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 14 14 14 11 11 10 10 12 12 9 9 12 12 9 9 9 10 10 10 13 13 9 9 2 2 3 3 21 21 22 22 5 5 5 6 6 6 5 5 7 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 14 14 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 13 13 13 9 15 16 4 8 6 11 6 11 7 13 7 13 17 18 19 17 18 19 5 11 10 20 5 13 5 13 1 4 1 4 1 15 16 1 15 16 6 20 6 179.9994 58.4679 -58.4664 0.0013 180.0037 0.0064 -180.0044 180.0021 -0.0088 180.0021 -0.0008 0.0066 180.0037 0.0447 120.4284 -120.3394 -179.9607 -59.5769 59.6552 -0.0094 -179.9979 0.0087 180.0045 179.9448 -0.0517 0.041 -179.9555 0.0007 180.0032 -180.001 0.0014 179.9796 -59.6674 59.6254 -0.0329 120.3201 -120.3871 -0.005 -180.0005 -180.008 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:12,13,11,9,10,14,8,6,5,7,4,2,3,1/E:(12,13)/CRV:2.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:22OO1O1O1NN2NNC3C3CCC3C3HHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s1s9;s5;s6s10;s1s4s8;s11;s11;s12;s12;s12;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.751463 0.000000 6.422838 2.199502 0.000000 2.302151 8.630146 7.842610 0.000000 3.643144 3.569208 2.782082 5.167924 0.000000 2.686689 4.255130 4.533293 4.883844 2.220891 0.000000 5.880964 1.264311 1.264364 7.593724 2.439024 3.639109 0.000000 2.247623 8.895951 8.670167 2.299367 5.890750 4.680363 8.094500 0.000000 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-0.15586 0.00008 -0.35014 0.00094 0.26701 0.00088 0.70384 -1.11687 1.19521 0.33688 -1.25790 -0.00617 -0.16365 0.04093 0.43739 0.69618 0.70843 1.26729 -0.22715 -0.14326 -0.00233 0.24636 0.05549 0.30677 -0.10957 -0.01500 -0.24095 0.12767 0.38324 0.66262 -0.63256 0.09688 -0.02807 -0.26903 0.05512 0.00492 -0.01810 -0.00345 -0.01305 -0.00190 0.01947 -0.00258 0.00057 -0.01424 -0.00193 -0.01283 0.00003 -0.00106 -0.01914 -0.00101 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13226 0.85940 0.94740 0.86374 0.98577 1.17862 1.30405 0.13748 0.35649 0.46407 1.13271 0.85885 0.98822 0.92579 1.13845 1.11740 1.05217 0.31862 0.29832 0.36385 1.13267 0.85890 0.98331 0.92734 1.33538 0.92687 1.06086 0.42414 0.18166 0.38215 1.13245 0.85927 0.97074 0.83668 1.27206 1.06612 1.07291 0.42847 0.22861 0.39899 1.15912 0.83099 0.83580 0.65949 0.99380 1.00587 1.13093 0.06301 0.07924 0.39287 1.15977 0.83024 0.89549 0.73400 1.02810 1.04234 0.86850 0.05511 0.10268 0.27576 1.15951 0.83057 0.89573 0.57195 1.01017 0.96858 0.99610 0.17564 0.04257 0.30379 1.15905 0.83139 0.82280 0.70553 0.98083 0.97352 1.21015 0.20567 0.18604 0.54640 1.17427 0.81406 0.77782 0.26107 0.87648 0.88658 0.84028 -0.07500 0.11152 0.20273 1.17411 0.81418 0.76448 0.16812 0.80278 0.90446 0.94942 -0.07424 -0.04942 0.21536 1.17426 0.81419 0.74334 0.62865 0.79620 0.85480 0.99780 0.04846 0.09214 0.17747 1.17417 0.81435 0.73819 0.70582 0.98576 0.75002 0.98742 0.18147 0.07176 0.23409 1.17431 0.81408 0.76555 0.50936 0.85724 0.97369 0.79583 0.11406 0.19127 0.20199 1.17445 0.81437 0.80264 0.10436 0.82577 0.88276 0.79492 0.11753 0.06536 0.14949 0.51275 0.23458 0.51279 0.23460 0.51713 0.24038 0.51043 0.22078 0.51043 0.22089 0.51222 0.19519 0.48899 0.17124 0.48845 0.16836 -3.7451 0.3210 0.0009 3.7588 -96.1167 -78.9683 -78.5489 13.3358 0.0377 0.0113 -11.5721 5.5764 5.9957 13.3358 0.0377 0.0113 -187.4229 -14.3546 0.0075 3.6147 -83.2985 0.0001 10.7464 2.9637 -0.0072 -0.0464 -3945.3009 -600.1129 -83.6841 380.8920 1.1036 25.5670 0.0526 -0.1166 -0.0207 -801.1727 -676.6208 -121.0628 0.1838 0.0907 -9.5655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:12,13,11,9,10,14,8,6,5,7,4,2,3,1/E:(12,13)/CRV:2.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:22OO1O1O1NN2NNC3C3CCC3C3HHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s1s9;s5;s6s10;s1s4s8;s11;s11;s12;s12;s12;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832884 0.000000 6.577221 2.294451 0.000000 2.360634 8.715825 7.954291 0.000000 3.718881 3.651178 2.864731 5.192230 0.000000 2.775693 4.234233 4.611562 4.998271 2.284686 0.000000 6.002957 1.294629 1.303433 7.694773 2.518734 3.675662 0.000000 2.269249 9.014445 8.846121 2.355610 5.985677 4.821515 8.249493 0.000000 2.396898 4.535338 4.202226 4.198615 1.392473 1.362291 3.618331 4.661670 0.000000 4.591467 2.326588 2.353474 6.391347 1.410656 2.283889 1.430165 6.827255 2.231773 0.000000 1.463652 6.000245 5.368170 2.715699 2.527486 2.560282 4.995830 3.597786 1.504233 3.675720 0.000000 4.482801 4.426991 2.820901 5.337737 1.477923 3.707592 3.141080 6.649250 2.561928 2.597600 3.055221 0.000000 4.130019 2.892534 3.688961 6.264252 2.259121 1.384463 2.550711 6.205880 2.188605 1.403824 3.658155 3.704904 0.000000 1.417643 8.202194 7.768243 1.256486 4.910981 4.193303 7.309154 1.371801 3.694313 5.923445 2.408578 5.403202 5.543072 0.000000 2.112465 6.386013 5.528425 2.652093 2.862703 3.287499 5.313460 3.924453 2.171571 4.101770 1.108727 3.043352 4.263172 2.668446 0.000000 2.112462 6.386320 5.528427 2.652054 2.862469 3.287872 5.313353 3.924480 2.171600 4.101727 1.108726 3.042727 4.263375 2.668431 1.780052 0.000000 4.017843 5.466061 3.917610 4.448567 2.108040 3.986747 4.196179 6.023659 2.659606 3.454987 2.557362 1.100224 4.333603 4.703754 2.374892 2.374595 0.000000 5.206931 4.413278 2.608614 6.007217 2.128845 4.308586 3.158294 7.350487 3.273728 2.933572 3.808659 1.100436 4.138101 6.109126 3.542512 3.963579 1.798508 0.000000 5.205912 4.414718 2.610641 6.006123 2.128868 4.308377 3.159340 7.349286 3.273277 2.934054 3.807856 1.100450 4.138263 6.107990 3.963622 3.540885 1.798517 1.778881 0.000000 4.927587 2.810384 4.237115 7.168928 3.317664 2.171547 2.962930 6.843125 3.228177 2.237517 4.651508 4.730373 1.086446 6.342500 5.273847 5.274124 5.409450 5.089315 5.089574 0.000000 2.387403 8.720943 8.812970 3.244470 6.002373 4.486971 8.082628 1.017566 4.620191 6.653107 3.845014 6.866645 5.845758 2.078918 4.309467 4.309521 6.384150 7.565799 7.564629 6.347645 0.000000 3.218546 10.012990 9.770077 2.623608 6.905346 5.832707 9.220413 1.015853 5.613973 7.804530 4.448089 7.464732 7.217157 2.062460 4.661621 4.661650 6.753472 8.154947 8.153705 7.858505 1.770300 0.000000 2.0736373 0.2862045 0.2522946 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= 150 150 150 150 150 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 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= 5050 NPrTT= 26424 LenC2= 4490 LenP2D= 15380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.19D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -751.939662432712 -751.943515714178 -0.003853281466 -749.445953817003 2.497561897175 -752.003433943072 -2.557480126069 -752.263579055737 -0.260145112665 -752.066480535412 0.197098520325 -752.282951537463 -0.216471002052 -752.308185426491 -0.025233889028 -752.334523250076 -0.026337823585 -752.338187612320 -0.003664362244 -752.338368828789 -0.000181216469 -752.338376164367 -0.000007335579 -752.338329865949 0.000046298418 -752.338329788559 0.000000077390 -752.338330044509 -0.000000255950 -752.338330011911 0.000000032598 -752.338330125821 -0.000000113910 -752.338330132413 -0.000000006592 -752.338330132777 -0.000000000364 -752.338330132796 -0.000000000019 -752.338330132801 -0.000000000005 -752.338330133 21 7.504009928096e+02 -3.546408942871e+03 1.151539067257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017659. IVT= 94410 IEndB= 94410 NGot= 2818572288 MDV= 2743489498 LenX= 2743489498 LenY= 2743464721 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47342770e+00 1.26301647e-01 3.69644836e-04 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 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014354172 -0.024782867 -0.000008322 0.016568490 -0.038343055 -0.000003710 0.006028073 0.047818039 0.000027723 -0.007757404 0.048222186 0.000023071 -0.004648530 0.031548756 -0.000022096 0.005848877 -0.050077614 0.000100920 0.005516462 -0.009229391 -0.000053079 -0.002035741 -0.014505053 -0.000015078 -0.037267024 0.041902776 -0.000083591 0.004382115 -0.007780914 0.000061912 0.007997758 0.000681432 0.000098962 -0.003836595 0.012754926 0.000043133 0.009590180 -0.045022888 -0.000108504 -0.024515449 -0.026908975 -0.000032932 -0.001536161 0.009307001 0.002996388 -0.001530743 0.009324639 -0.003030314 -0.007554483 0.000334728 0.000004642 0.005827944 0.006479703 -0.000651283 0.005814348 0.006469276 0.000626782 0.003723807 -0.003140693 0.000016065 0.004745991 -0.002099547 0.000004430 0.000283913 0.007047536 0.000004884 0.050077614 0.016778121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -752.357399458987 -752.358283983394 -0.000884524407 -752.358285114008 -0.000001130614 -752.358263769272 0.000021344737 -752.358289638402 -0.000025869130 -752.358295980093 -0.000006341691 -752.358234841650 0.000061138443 -752.358235009344 -0.000000167694 -752.358234913457 0.000000095887 -752.358235026510 -0.000000113054 -752.358235051584 -0.000000025073 -752.358235053270 -0.000000001686 -752.358235053438 -0.000000000168 -752.358235053434 0.000000000005 -752.358235053429 0.000000000005 -752.358235053 15 7.492459055550e+02 -3.509517340404e+03 1.133994133751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017659. IVT= 94410 IEndB= 94410 NGot= 2818572288 MDV= 2743489498 LenX= 2743489498 LenY= 2743464721 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= 12246 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 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 -18.819208 -18.802667 -18.802536 -18.762268 -14.222455 -14.107360 -14.042273 -14.022645 -10.065120 -10.008145 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0.828630 0.834495 0.865708 0.869076 0.877685 0.910801 0.928079 0.940822 0.986157 1.007385 1.008989 1.028937 1.107738 1.115278 1.144431 1.196563 1.226385 1.313232 1.328355 1.348745 1.393489 1.480653 1.554481 1.625651 1.709106 1.732609 22.336397 22.371620 22.414657 22.515738 22.576499 22.597909 31.324056 31.424844 31.436709 31.516616 41.448112 41.491701 41.510822 41.545069 29.115915 29.116973 29.117055 29.117813 22.047146 22.045412 22.046040 22.046774 15.960065 15.954535 15.955086 15.957912 15.957042 15.954019 2.468255 2.415226 1.839945 2.790381 2.759877 2.069933 2.044423 1.960546 1.865302 1.697206 2.018319 1.717606 1.892147 1.733479 1.512007 1.881760 1.411411 1.977188 1.314099 2.073533 2.151632 1.316741 1.722273 1.934282 1.542712 1.333834 1.879451 1.279016 2.273409 1.658974 2.412490 2.318549 2.337684 1.928558 2.283917 2.508506 1.617589 2.288906 2.513936 2.028907 2.423008 1.954196 2.144885 1.773483 1.607627 1.989801 2.707883 1.607748 1.543448 1.882308 1.029556 2.054646 2.205078 1.802037 1.819437 1.627261 1.634571 1.979074 2.383633 1.408344 2.093791 1.029533 2.028206 2.115038 1.886805 1.946958 1.288634 1.993967 1.338493 1.323962 2.040602 2.109141 2.093465 1.440559 2.127150 1.934364 1.440353 1.836362 3.111418 2.838611 3.451459 2.050570 3.179879 2.469468 3.021011 2.435299 2.039404 2.566663 2.139352 2.108665 2.308301 2.067524 2.384150 2.603291 2.587206 2.419040 2.440838 2.304394 2.631417 2.640411 2.699038 2.645846 2.724492 2.685604 2.756364 2.811050 3.002894 2.886363 2.797094 2.929443 2.656342 2.947755 2.508719 2.652109 2.722966 2.583834 2.902561 2.764259 2.951915 3.307736 3.830563 3.526725 3.553842 4.242272 4.871643 5.081631 5.203926 5.340647 57.395688 57.400841 57.412186 57.393014 57.384123 57.395069 80.067344 80.074418 80.071196 80.070216 105.851687 105.846898 105.847928 105.838967 7.492459055550D+02 PT835.900S 2017-04-14T07:03:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N N N C C C C C C H H H H H H H H -0.229284 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156 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 -18.81921 -18.80267 -18.80254 -18.76227 -14.22245 -14.10736 -14.04227 -14.02265 -10.06512 -10.00815 -10.00628 -9.99609 -9.96826 -9.96062 -1.11347 -1.02737 -0.98410 -0.95568 -0.94482 -0.85683 -0.85396 -0.77800 -0.71531 -0.69014 -0.63885 -0.59421 -0.55339 -0.53713 -0.52327 -0.50674 -0.48775 -0.48743 -0.46410 -0.45375 -0.44879 -0.43665 -0.42849 -0.41208 -0.39591 -0.39493 -0.39345 -0.37396 -0.33205 -0.27906 -0.27047 -0.26963 -0.26554 -0.25306 -0.24962 -0.24439 -0.24351 -0.23720 -0.14063 -0.04418 -0.02160 -0.00423 0.00804 0.04905 0.05207 0.06413 0.06909 0.08578 0.09339 0.11884 0.11998 0.12016 0.13403 0.13723 0.14937 0.17151 0.17495 0.17590 0.20534 0.21274 0.23484 0.24114 0.24998 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-7.1558979,3.9285407,3.2273572,10.0429712,-0.0022664,0.0015412 C01 [X(C6H8N4O4)] -1.7435114 0.1846462 -0.0012811 @ -0.000016313 -0.000023328 -0.000001984 -0.000174650 0.000190178 -0.000080921 -0.000086529 -0.000228920 -0.000076282 0.000184011 -0.000761959 -0.000002616 -0.000209410 -0.000129543 -0.000015232 -0.000248109 0.000249996 -0.000016737 0.000180952 -0.000081133 0.000217945 0.000140824 0.000082260 -0.000001441 0.000579196 -0.000268696 0.000017037 0.000608199 0.000573856 -0.000054336 -0.000558103 0.000148021 0.000001093 0.000367053 -0.000151751 -0.000000009 -0.000219059 -0.000370321 0.000004583 -0.000068930 0.001192742 0.000006553 0.000093335 -0.000118117 0.000084836 0.000097210 -0.000119726 -0.000084325 -0.000088538 0.000105333 -0.000001209 -0.000148672 0.000045992 0.000068468 -0.000146731 0.000047708 -0.000067649 -0.000075238 0.000023552 0.000002836 -0.000161037 -0.000148433 -0.000000213 -0.000049460 -0.000257712 -0.000000396 192.08859999999993 AuxInfo=1/0/N:12,13,11,9,10,14,8,6,5,7,4,2,3,1/E:(12,13)/CRV:2.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:22OO1O1O1NN2NNC3C3CCC3C3HHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s1s9;s5;s6s10;s1s4s8;s11;s11;s12;s12;s12;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000005094 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H8N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08859999999993 0 1 AuxInfo=1/0/N:12,13,11,9,10,14,8,6,5,7,4,2,3,1/E:(12,13)/CRV:2.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:22OO1O1O1NN2NNC3C3CCC3C3HHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s1s9;s5;s6s10;s1s4s8;s11;s11;s12;s12;s12;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12681.inp" -scrdir="/scratch/" chk=000005094-Freq.chk nprocshared=8 mem=31GB #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 000005094 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 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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| 0.001192 0.000261 0.012068 0.002726 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.421589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.9190442263 156 368 156 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 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 0 192.08859999999993 AuxInfo=1/0/N:12,13,11,9,10,14,8,6,5,7,4,2,3,1/E:(12,13)/CRV:2.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:22OO1O1O1NN2NNC3C3CCC3C3HHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s1s9;s5;s6s10;s1s4s8;s11;s11;s12;s12;s12;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832884 0.000000 6.577221 2.294451 0.000000 2.360634 8.715825 7.954292 0.000000 3.718880 3.651178 2.864732 5.192230 0.000000 2.775693 4.234233 4.611563 4.998271 2.284686 0.000000 6.002956 1.294629 1.303434 7.694773 2.518734 3.675661 0.000000 2.269249 9.014446 8.846122 2.355610 5.985677 4.821515 8.249492 0.000000 2.396898 4.535339 4.202227 4.198615 1.392472 1.362291 3.618331 4.661670 0.000000 4.591467 2.326587 2.353474 6.391348 1.410657 2.283889 1.430164 6.827255 2.231773 0.000000 1.463652 6.000245 5.368170 2.715700 2.527486 2.560282 4.995829 3.597787 1.504232 3.675720 0.000000 4.482801 4.426990 2.820901 5.337737 1.477923 3.707592 3.141079 6.649250 2.561927 2.597600 3.055221 0.000000 4.130019 2.892534 3.688961 6.264253 2.259121 1.384464 2.550710 6.205880 2.188606 1.403824 3.658155 3.704903 0.000000 1.417643 8.202194 7.768242 1.256486 4.910981 4.193303 7.309153 1.371802 3.694312 5.923445 2.408578 5.403202 5.543073 0.000000 2.112465 6.386013 5.528425 2.652093 2.862703 3.287498 5.313459 3.924453 2.171570 4.101770 1.108727 3.043352 4.263173 2.668445 0.000000 2.112462 6.386320 5.528427 2.652055 2.862468 3.287872 5.313352 3.924481 2.171599 4.101727 1.108726 3.042727 4.263375 2.668431 1.780051 0.000000 4.017843 5.466061 3.917610 4.448567 2.108040 3.986747 4.196179 6.023659 2.659605 3.454987 2.557362 1.100224 4.333603 4.703754 2.374892 2.374594 0.000000 5.206931 4.413278 2.608615 6.007217 2.128845 4.308586 3.158294 7.350486 3.273728 2.933572 3.808658 1.100436 4.138101 6.109125 3.542512 3.963578 1.798508 0.000000 5.205913 4.414718 2.610642 6.006124 2.128869 4.308377 3.159340 7.349286 3.273277 2.934054 3.807856 1.100450 4.138263 6.107990 3.963622 3.540884 1.798517 1.778881 0.000000 4.927587 2.810384 4.237116 7.168928 3.317663 2.171547 2.962929 6.843125 3.228177 2.237516 4.651507 4.730373 1.086446 6.342500 5.273846 5.274123 5.409449 5.089315 5.089574 0.000000 2.387402 8.720943 8.812970 3.244470 6.002372 4.486971 8.082627 1.017565 4.620191 6.653107 3.845013 6.866644 5.845758 2.078918 4.309466 4.309521 6.384149 7.565798 7.564629 6.347645 0.000000 3.218546 10.012990 9.770078 2.623608 6.905346 5.832707 9.220413 1.015853 5.613973 7.804531 4.448090 7.464732 7.217158 2.062461 4.661621 4.661650 6.753472 8.154947 8.153705 7.858505 1.770300 0.000000 C6H8N4O4 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 0 192.08859999999993 AuxInfo=1/0/N:12,13,11,9,10,14,8,6,5,7,4,2,3,1/E:(12,13)/CRV:2.3,4.3,5.3,6.3,8.2,11.1,12.1,13.1/rA:22OO1O1O1NN2NNC3C3CCC3C3HHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s1s9;s5;s6s10;s1s4s8;s11;s11;s12;s12;s12;s13;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0736373 0.2862045 0.2522946 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= 5050 NPrTT= 26424 LenC2= 4490 LenP2D= 15380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.19D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -751.952636443586 -751.949719358527 0.002917085060 -749.454900419999 2.494818938528 -751.963733016379 -2.508832596380 -752.207977495855 -0.244244479476 -752.046950922047 0.161026573807 -752.299985684498 -0.253034762451 -752.299706279660 0.000279404838 -752.354247683540 -0.054541403880 -752.357652656848 -0.003404973308 -752.358287974058 -0.000635317210 -752.358297412804 -0.000009438746 -752.358233341874 0.000064070930 -752.358224854045 0.000008487829 -752.358234047960 -0.000009193915 -752.358234436698 -0.000000388737 -752.358234665533 -0.000000228835 -752.358234672110 -0.000000006577 -752.358234677701 -0.000000005591 -752.358234677995 -0.000000000295 -752.358234678019 -0.000000000024 -752.358234678038 -0.000000000019 -752.358234678 22 7.492459131167e+02 -3.509517314102e+03 1.133994122081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 4160749568 MDV= 4085667146 LenX= 4085667146 LenY= 4085642369 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= 12246 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 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= 7.84D-15 1.45D-09 XBig12= 4.50D+02 1.67D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 5.29D+02 7.04D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 1.25D+00 1.19D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 1.17D-03 4.25D-03. 58 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 2.85D-07 9.35D-05. 12 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 1.51D-11 9.52D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 3.35D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 336 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.021 3.230 117.965 0.021 0.009 51.773 312.444 11.380 302.610 0.055 0.033 78.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT594.800S 2017-04-14T07:04:55.000+02:00 -18.81921 -18.80266 -18.80254 -18.76227 -14.22245 -14.10736 -14.04227 -14.02265 -10.06512 -10.00814 -10.00628 -9.99609 -9.96826 -9.96062 -1.11347 -1.02737 -0.98410 -0.95568 -0.94482 -0.85683 -0.85396 -0.77800 -0.71531 -0.69014 -0.63885 -0.59422 -0.55339 -0.53713 -0.52327 -0.50674 -0.48775 -0.48743 -0.46410 -0.45375 -0.44879 -0.43665 -0.42849 -0.41208 -0.39591 -0.39493 -0.39346 -0.37396 -0.33205 -0.27906 -0.27046 -0.26963 -0.26554 -0.25306 -0.24962 -0.24439 -0.24351 -0.23720 -0.14063 -0.04418 -0.02160 -0.00423 0.00804 0.04905 0.05207 0.06413 0.06909 0.08578 0.09339 0.11885 0.11998 0.12016 0.13403 0.13723 0.14937 0.17151 0.17495 0.17589 0.20534 0.21274 0.23484 0.24114 0.24998 0.25338 0.25787 0.27532 0.27561 0.28091 0.30294 0.31946 0.33472 0.33905 0.35269 0.35305 0.37200 0.38976 0.39194 0.41002 0.42516 0.44177 0.47370 0.48421 0.48435 0.51111 0.51349 0.52681 0.54487 0.57243 0.57965 0.58368 0.61174 0.61464 0.63937 0.68018 0.70333 0.70645 0.72308 0.73577 0.77081 0.77994 0.78936 0.81458 0.82863 0.83450 0.86571 0.86908 0.87768 0.91080 0.92808 0.94082 0.98616 1.00738 1.00899 1.02894 1.10774 1.11528 1.14443 1.19656 1.22638 1.31323 1.32835 1.34875 1.39349 1.48065 1.55448 1.62565 1.70911 1.73261 22.33640 22.37162 22.41466 22.51574 22.57650 22.59791 31.32406 31.42484 31.43671 31.51662 41.44811 41.49170 41.51082 41.54507 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 O N N N N C C C C C C H H H H H H H H -0.265843 -0.203538 -0.227771 -0.279012 -0.189674 -0.045352 0.042160 -0.611848 0.183190 0.333857 -0.320479 -0.629433 -0.358377 0.291037 0.254602 0.254587 0.237909 0.272426 0.272345 0.292111 0.350498 0.346604 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 N N N N C C C C C C -0.265843 -0.203538 -0.227771 -0.279012 -0.189674 -0.045352 0.042160 0.085254 0.183190 0.333857 0.188709 0.153247 -0.066266 0.291037 0.00000 -1.74184281e+00 1.99928480e-01 -1.28163532e-03 1.67021483e+02 3.22962448e+00 1.17964670e+02 2.12864296e-02 9.05477631e-03 5.17729654e+01 -12.4778 -4.6851 -0.0010 -0.0009 -0.0002 2.2476 13.2301 18.3765 61.1297 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 12.6449 17.8062 61.0548 77.7071 100.6835 119.4440 144.0259 195.3393 215.4001 233.1728 272.7137 273.9509 357.9913 427.9499 471.1643 511.8766 540.4345 584.2123 588.9738 591.8099 660.9818 665.4515 691.7673 701.5866 749.9348 781.0504 849.5166 869.3337 919.6477 991.8062 1053.9407 1064.0965 1109.2634 1120.5036 1120.9849 1177.0160 1210.5831 1216.7389 1290.0108 1305.6219 1314.2173 1338.9791 1364.8050 1412.1847 1455.3006 1462.7016 1468.2179 1474.6851 1482.7549 1500.4071 1589.8602 1694.5650 2967.7319 3013.2266 3025.8148 3124.4090 3134.8176 3253.5010 3556.5661 3714.9267 5.9031 6.5420 6.3047 6.6105 4.8697 1.1119 3.0849 7.3466 11.7571 4.4546 3.7890 4.1719 5.0405 8.0873 3.5883 1.0983 1.1256 6.8294 4.6116 5.4005 5.1162 5.4098 8.1165 11.4074 12.2924 4.5407 5.7505 1.4256 3.7825 1.7624 5.2994 2.1365 3.4096 2.2356 1.3260 3.0204 1.0642 3.7463 2.4643 4.1332 4.8008 11.6520 2.6086 2.1814 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