Gaussian 09 GINC-KIMIK2080 CBGUSER 000142435 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:9,7,11,6,8,4,10,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3CC3CC3CHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s4;s2s6s8;s1;s6;s7;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9814.inp" -scrdir="/scratch/" chk=000142435.chk nprocshared=4 mem=3GB #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 000142435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 11 11 11 5 11 10 4 5 7 6 9 8 10 12 13 14 15 10 16 17 18 19 20 21 22 1.3895 1.4109 1.2255 1.4131 1.4095 1.4689 1.3473 1.508 1.3419 1.4806 1.084 1.0951 1.0951 1.095 1.479 1.0838 1.095 1.0947 1.0958 1.0956 1.0958 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 4 4 5 3 3 6 1 1 3 4 4 10 3 3 3 13 13 14 5 5 10 4 4 4 17 17 18 2 2 6 1 1 1 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 5 7 7 6 9 9 3 8 8 10 12 12 13 14 15 14 15 15 10 16 16 17 18 19 18 19 19 6 8 8 20 21 22 21 22 22 110.4121 118.3074 121.4429 120.2401 122.5377 119.53 117.9295 120.0753 116.6693 123.2519 119.545 122.9301 117.5249 112.4879 111.0841 110.0424 106.0852 108.1283 108.8557 119.2198 122.6204 118.155 110.5628 110.5618 112.3611 108.8798 107.0688 107.2512 121.5305 121.5266 116.939 111.8122 111.3907 108.1359 109.8897 107.7296 107.7106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 3 6 6 6 1 1 3 3 4 4 12 12 5 5 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 5 5 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 3 8 20 21 22 6 9 6 9 1 8 1 8 13 14 15 13 14 15 10 12 10 12 17 18 19 17 18 19 10 16 10 16 2 8 2 8 2 6 2 6 -89.3411 90.0012 58.8574 -64.5318 177.2978 3.9925 -175.3779 -177.1326 3.497 174.7709 -4.5263 -4.118 176.5848 163.4233 44.6734 -75.9475 -17.7232 -136.4732 102.9059 -0.2562 179.7753 179.1237 -0.8448 55.155 -65.4979 174.713 -124.2442 115.1029 -4.6861 -178.0894 1.0981 1.23 -179.5825 177.7258 -2.9922 -2.3041 176.9779 -178.1989 2.5191 2.5773 -176.7047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3916 NPrTT= 19965 LenC2= 3763 LenP2D= 13383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.21D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00569 0.00651 0.01023 0.01105 0.01280 0.01533 0.01622 0.01798 0.01849 0.02187 0.02316 0.02673 0.04930 0.06965 0.07307 0.07373 0.07552 0.10388 0.10894 0.12476 0.15746 0.15948 0.16001 0.16005 0.16014 0.16054 0.16120 0.16198 0.16491 0.16695 0.23557 0.23784 0.24749 0.24880 0.24972 0.26165 0.29561 0.30869 0.31869 0.33715 0.34113 0.34170 0.34171 0.34225 0.34236 0.34254 0.34274 0.34326 0.34420 0.35149 0.35549 0.35992 0.37087 0.39242 0.43593 0.50145 0.52361 0.54917 0.60273 0.86155 RFO step: Lambda=-3.27329275D-06. 1 2 3 0.00215848 0.00000314 0.00000000 0.00000229 0.00000077 0.00000077 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 A36 A37 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 2.63951 2.77435 2.42372 2.66972 2.64851 2.79717 2.60950 2.86021 2.61208 2.77762 2.06608 2.07266 2.08611 2.08674 2.77131 2.06303 2.09033 2.09075 2.07964 2.08902 2.08938 2.07723 2.04051 2.07163 2.10688 2.10466 2.10352 2.04745 2.13221 1.95658 2.19043 2.13617 2.14790 2.08451 2.05078 1.89797 1.93105 1.93353 1.90022 1.89940 1.90113 2.12079 2.11403 2.04836 1.95842 1.95760 1.90570 1.87562 1.88194 1.88152 2.15018 2.14663 1.98634 1.93414 1.93340 1.82993 1.91772 1.92355 1.92366 3.14142 -0.00130 1.07044 -1.06284 -3.13767 0.00440 -3.13991 3.14093 -0.00337 3.13635 -0.00415 -0.00018 -3.14069 3.11608 1.02988 -1.08040 -0.03067 -2.11687 2.05603 -0.00055 3.14085 -3.13930 0.00210 1.03877 -1.07460 3.12420 -2.10558 2.06424 -0.02015 -3.14038 0.00039 -0.00002 3.14074 -3.13734 -0.00338 0.00445 3.13841 3.13762 0.00364 -0.00318 -3.13715 -0.00028 0.00025 0.00051 -0.00007 0.00045 0.00016 0.00001 -0.00013 -0.00005 -0.00009 0.00004 -0.00003 -0.00003 0.00005 -0.00002 0.00010 0.00003 0.00000 0.00004 0.00000 -0.00009 0.00007 0.00034 -0.00004 -0.00042 0.00046 0.00010 -0.00018 0.00008 0.00034 -0.00016 -0.00018 -0.00004 0.00001 0.00004 0.00014 -0.00008 -0.00006 0.00001 -0.00003 0.00002 0.00013 0.00002 -0.00015 0.00000 -0.00003 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00004 -0.00018 0.00005 0.00014 0.00000 0.00003 -0.00004 -0.00006 -0.00003 -0.00009 0.00000 -0.00007 -0.00005 -0.00001 -0.00001 0.00002 0.00006 0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00001 0.00003 -0.00003 0.00004 -0.00003 -0.00001 -0.00006 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 0.00007 0.00005 -0.00018 0.00011 -0.00020 0.00009 0.00016 -0.00013 0.00017 -0.00012 0.00047 0.00085 -0.00003 -0.00039 0.00001 0.00010 -0.00011 -0.00013 0.00024 -0.00004 -0.00001 -0.00005 0.00003 -0.00007 -0.00017 -0.00004 -0.00003 -0.00001 -0.00001 -0.00009 -0.00007 -0.00011 -0.00029 -0.00005 -0.00058 0.00062 0.00026 -0.00040 0.00014 0.00073 -0.00059 -0.00014 -0.00011 0.00010 0.00002 0.00054 -0.00004 -0.00029 -0.00017 0.00007 -0.00012 0.00007 -0.00025 0.00018 0.00013 -0.00034 0.00017 -0.00002 -0.00001 0.00009 -0.00015 0.00017 -0.00003 -0.00062 -0.00034 0.00039 0.00021 0.00031 0.00005 -0.00348 -0.00356 0.00227 0.00265 0.00254 -0.00072 -0.00058 -0.00212 -0.00198 0.00002 0.00010 0.00143 0.00150 0.00255 0.00245 0.00281 0.00112 0.00101 0.00137 0.00013 0.00026 -0.00002 0.00011 -0.00050 -0.00032 -0.00033 -0.00036 -0.00017 -0.00018 0.00121 0.00087 0.00112 0.00078 -0.00097 0.00098 -0.00109 0.00086 0.00036 -0.00159 0.00069 -0.00126 -0.00125 -0.00016 0.00061 0.00048 0.00061 0.00019 0.00020 -0.00013 -0.00033 -0.00008 0.00008 0.00004 -0.00011 0.00018 0.00015 0.00033 0.00008 0.00006 0.00010 0.00007 -0.00020 0.00030 0.00120 0.00003 -0.00038 0.00036 -0.00001 0.00002 -0.00001 -0.00019 0.00053 -0.00034 -0.00011 -0.00002 0.00013 -0.00001 -0.00026 -0.00017 0.00043 -0.00009 0.00011 0.00036 0.00054 -0.00090 0.00002 0.00027 -0.00046 0.00003 0.00017 -0.00003 0.00027 -0.00031 0.00006 -0.00039 0.00054 0.00017 -0.00024 -0.00003 -0.00002 0.00057 0.00128 -0.00443 -0.00422 -0.00457 -0.00100 0.00019 0.00109 0.00229 0.00167 0.00099 -0.00042 -0.00111 -0.00240 -0.00277 -0.00263 -0.00027 -0.00063 -0.00049 0.00040 0.00032 -0.00085 -0.00093 -0.00106 -0.00131 -0.00114 0.00015 -0.00010 0.00007 -0.00112 -0.00047 -0.00034 0.00030 -0.00343 0.00023 -0.00335 0.00031 0.00339 -0.00027 0.00277 -0.00089 -0.00078 0.00070 0.00058 0.00009 0.00063 0.00029 0.00009 -0.00025 -0.00010 -0.00012 0.00007 -0.00001 -0.00008 0.00011 -0.00002 0.00029 0.00004 0.00005 0.00009 -0.00002 -0.00027 0.00019 0.00091 -0.00002 -0.00096 0.00098 0.00025 -0.00038 0.00013 0.00054 -0.00006 -0.00048 -0.00022 0.00007 0.00015 0.00053 -0.00029 -0.00046 0.00026 -0.00002 0.00000 0.00043 0.00029 -0.00072 0.00015 -0.00007 -0.00028 0.00001 0.00016 0.00006 0.00012 -0.00014 0.00004 -0.00101 0.00020 0.00055 -0.00003 0.00028 0.00003 -0.00291 -0.00228 -0.00216 -0.00157 -0.00203 -0.00172 -0.00038 -0.00103 0.00031 0.00169 0.00108 0.00100 0.00040 0.00015 -0.00032 0.00018 0.00085 0.00038 0.00088 0.00053 0.00058 -0.00087 -0.00082 -0.00157 -0.00163 -0.00147 -0.00021 -0.00027 -0.00011 0.00009 0.00039 0.00078 0.00108 -0.00440 0.00122 -0.00445 0.00117 0.00375 -0.00185 0.00346 -0.00215 2.63874 2.77505 2.42430 2.66981 2.64914 2.79746 2.60959 2.85996 2.61198 2.77749 2.06615 2.07265 2.08603 2.08685 2.77129 2.06333 2.09037 2.09079 2.07973 2.08900 2.08911 2.07742 2.04142 2.07162 2.10593 2.10563 2.10377 2.04707 2.13234 1.95713 2.19037 2.13569 2.14768 2.08458 2.05093 1.89850 1.93076 1.93308 1.90047 1.89938 1.90113 2.12123 2.11432 2.04764 1.95857 1.95753 1.90541 1.87563 1.88209 1.88157 2.15031 2.14649 1.98639 1.93313 1.93360 1.83049 1.91769 1.92382 1.92368 3.13851 -0.00358 1.06828 -1.06442 -3.13970 0.00268 -3.14029 3.13990 -0.00307 3.13804 -0.00307 0.00082 -3.14030 3.11623 1.02956 -1.08022 -0.02981 -2.11649 2.05691 -0.00002 3.14143 -3.14017 0.00128 1.03721 -1.07622 3.12274 -2.10578 2.06397 -0.02025 -3.14029 0.00078 0.00076 -3.14136 3.14145 -0.00216 0.00000 3.13958 3.14137 0.00179 0.00028 -3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000514 0.000133 0.007325 0.002158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.032552e-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 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 11 11 11 5 11 10 4 5 7 6 9 8 10 12 13 14 15 10 16 17 18 19 20 21 22 1.3968 1.4681 1.2826 1.4128 1.4015 1.4802 1.3809 1.5136 1.3823 1.4699 1.0933 1.0968 1.1039 1.1043 1.4665 1.0917 1.1062 1.1064 1.1005 1.1055 1.1057 1.0992 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 4 4 5 3 3 6 1 1 3 4 4 10 3 3 3 13 13 14 5 5 10 4 4 4 17 17 18 2 2 6 1 1 1 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 5 7 7 6 9 9 3 8 8 10 12 12 13 14 15 14 15 15 10 16 16 17 18 19 18 19 19 6 8 8 20 21 22 21 22 22 116.9127 118.6959 120.7155 120.588 120.5228 117.3102 122.1668 112.1041 125.5025 122.3934 123.0655 119.4336 117.5009 108.7454 110.6411 110.7833 108.8744 108.8277 108.9267 121.5125 121.125 117.3625 112.2093 112.162 109.1885 107.4653 107.8271 107.8029 123.1965 122.9928 113.8091 110.8179 110.7757 104.8475 109.8771 110.2112 110.2173 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 11 11 5 5 5 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 3 6 6 6 1 1 3 3 4 4 12 12 5 5 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 5 5 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 3 8 20 21 22 6 9 6 9 1 8 1 8 13 14 15 13 14 15 10 12 10 12 17 18 19 17 18 19 10 16 10 16 2 8 2 8 2 6 2 179.9902 -0.0742 61.332 -60.8965 -179.7751 0.2519 -179.9033 179.9619 -0.1933 179.6998 -0.2381 -0.0106 -179.9484 178.5384 59.008 -61.9026 -1.7571 -121.2875 117.8019 -0.0313 179.9576 -179.8684 0.1205 59.5173 -61.5698 179.0037 -120.6407 118.2722 -1.1542 -179.9303 0.0221 -0.0011 -180.0486 180.2439 -0.1935 0.2548 179.8174 179.7721 0.2085 -0.182 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13224 0.85948 0.93918 0.89639 1.03288 1.33929 1.09562 0.21093 0.44856 0.29739 1.13242 0.85928 0.96787 0.83857 1.20278 1.19865 1.01081 0.33831 0.32997 0.37153 1.15912 0.83112 0.81889 0.72111 0.97389 0.96039 1.16410 0.07758 0.06369 0.40808 1.17439 0.81409 0.76701 0.25250 0.82850 0.94341 0.79716 -0.09722 -0.07820 0.19716 1.17438 0.81399 0.77588 0.21504 0.81685 0.87183 0.85301 -0.02565 0.02519 0.19530 1.17431 0.81399 0.74711 0.55874 0.93506 0.90696 0.80776 0.21337 0.08773 0.25646 1.17418 0.81438 0.73291 0.71036 0.88378 0.86701 0.96341 0.15437 0.13920 0.21177 1.17429 0.81402 0.74607 0.54485 0.90736 0.93986 0.81223 0.05590 0.19800 0.25118 1.17416 0.81430 0.72529 0.71823 0.94219 0.87792 0.93109 0.23850 0.14391 0.21068 1.17450 0.81399 0.78819 0.28553 0.89558 0.89921 0.73546 0.01835 0.01593 0.16820 1.17428 0.81431 0.74789 0.67117 0.93683 0.97234 0.76418 0.18927 0.18644 0.08481 0.51398 0.22203 0.50786 0.21640 0.51419 0.24125 0.51550 0.25014 0.50924 0.21501 0.51259 0.25816 0.51211 0.25380 0.51098 0.23142 0.52045 0.26601 0.51641 0.24726 0.51695 0.24424 4.6754 5.8085 -1.5470 7.6152 -67.7409 -64.0843 -66.1383 -10.0789 -3.5633 1.9444 -1.7531 1.9035 -0.1504 -10.0789 -3.5633 1.9444 22.6683 11.0260 5.8608 21.0588 24.9344 -11.2515 -1.6335 -3.1858 1.7357 7.1054 -1162.8784 -990.5182 -142.7859 -71.3500 -10.7615 -37.6447 3.2640 6.4254 -1.3357 -399.6541 -223.4413 -182.0722 9.0218 0.1247 9.9839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:9,7,11,6,8,4,10,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3CC3CC3CHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s4;s2s6s8;s1;s6;s7;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.884045 0.000000 2.321318 4.182954 0.000000 3.634049 3.678805 1.412757 0.000000 1.396770 3.663095 1.401531 2.421080 0.000000 4.176318 2.422768 2.425765 1.380887 2.787333 0.000000 2.680409 5.663118 1.480197 2.514576 2.503313 3.781467 0.000000 2.470634 2.417459 2.439387 2.821318 1.382251 2.459976 3.787199 0.000000 4.816271 4.957145 2.499775 1.513560 3.788928 2.534392 2.864156 4.333659 0.000000 3.802706 1.282577 2.900385 2.506414 2.486027 1.469852 4.380547 1.466512 3.904775 0.000000 1.468124 5.151771 3.674375 4.858873 2.441868 5.105712 4.145757 2.869912 6.165795 4.336410 0.000000 5.268648 2.678937 3.413528 2.141504 3.880648 1.093324 4.654820 3.454134 2.743760 2.199988 6.181259 0.000000 2.127271 6.099208 2.106520 3.405931 2.551615 4.532175 1.096805 3.933270 3.947353 4.840379 3.497603 5.501181 0.000000 3.455216 6.143649 2.135802 2.821919 3.238347 4.125615 1.103920 4.437007 2.801027 4.883381 4.884294 4.878199 1.790247 0.000000 3.419186 6.143709 2.137833 2.843730 3.219743 4.141064 1.104256 4.423317 2.845822 4.884771 4.844320 4.900704 1.789999 1.796890 0.000000 2.765150 2.668804 3.429557 3.913021 2.159281 3.452263 4.662266 1.091710 5.425282 2.194127 2.564958 4.362234 4.611403 5.340380 5.319192 0.000000 5.010056 5.643782 2.824171 2.186351 4.149196 3.278318 2.821849 4.845801 1.106155 4.563938 6.400998 3.523918 3.884273 2.925932 2.377953 5.915226 0.000000 5.028921 5.628998 2.837723 2.185935 4.159323 3.264792 2.852303 4.845817 1.106375 4.552692 6.417075 3.502433 3.900751 2.363539 3.014772 5.916120 1.783886 0.000000 5.721614 4.923375 3.410690 2.144038 4.563318 2.613741 3.953459 4.839078 1.100500 4.083031 6.995888 2.358319 5.027461 3.863963 3.898513 5.913006 1.783265 1.783169 0.000000 2.128622 4.919801 4.043874 5.088585 2.756871 5.161907 4.676243 2.855492 6.453141 4.250137 1.105463 6.194559 4.137544 5.546676 5.206613 2.360450 6.621468 6.873804 7.204965 0.000000 2.128240 4.915686 4.041243 5.087044 2.753206 5.159171 4.675729 2.849982 6.452458 4.244800 1.105650 6.192444 4.124422 5.250291 5.514563 2.354621 6.857873 6.631713 7.209158 1.809877 0.000000 2.047130 6.248976 4.367648 5.668035 3.316767 6.073193 4.504761 3.939223 6.858253 5.402204 1.099222 7.161397 3.642029 5.203232 5.159041 3.659168 6.999923 7.019756 7.767837 1.808304 1.808525 0.000000 1.2778462 1.0776435 0.5912967 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= 130 130 130 130 130 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 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= 3916 NPrTT= 19965 LenC2= 3753 LenP2D= 13259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.26D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.656507470788 -515.017568226300 0.638939244488 -515.634512876382 -0.616944650081 -515.912471760366 -0.277958883984 -515.920246132263 -0.007774371898 -515.944707963551 -0.024461831288 -515.945221575560 -0.000513612009 -515.945380115666 -0.000158540106 -515.945412585705 -0.000032470038 -515.945414742088 -0.000002156384 -515.945389499571 0.000025242517 -515.945389521749 -0.000000022178 -515.945389664276 -0.000000142526 -515.945389708060 -0.000000043784 -515.945389741264 -0.000000033204 -515.945389742367 -0.000000001103 -515.945389742414 -0.000000000047 -515.945389742426 -0.000000000011 -515.945389742423 0.000000000003 -515.945389742 19 5.141649280704e+02 -2.446488437804e+03 7.952249838475e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83942912e+00 2.28524815e+00 -6.08632731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001239852 0.018633385 0.030736136 -0.055353621 -0.057812855 -0.002492667 0.003473916 -0.005017927 0.001794345 0.005082870 0.026613481 -0.001948977 0.003354361 0.007290229 0.006933979 0.005843630 -0.036625559 0.003304208 0.000790507 0.004238349 -0.000415280 -0.037506849 0.000008525 -0.004687049 0.009947581 0.003163814 0.002172104 0.035190922 0.037817535 0.002730029 0.026748044 -0.006713017 -0.025554756 -0.003994943 0.002036702 -0.001027281 0.000415780 -0.008482221 0.000462441 -0.004018103 0.003559125 0.001454663 0.003077158 0.005397584 -0.005759016 0.003080068 -0.004055094 0.001013409 0.004465941 0.006421550 -0.003779848 0.001648557 0.007536734 0.004801938 -0.002632891 -0.004915184 0.000094892 -0.001128433 0.006111102 -0.007292816 -0.004982753 -0.004213923 -0.005238631 0.005258405 -0.000992334 0.002698179 0.057812855 0.015688338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -515.971583353406 -515.971815253970 -0.000231900564 -515.971804720550 0.000010533421 -515.971818877401 -0.000014156851 -515.971868671585 -0.000049794184 -515.971865737777 0.000002933808 -515.971869019626 -0.000003281850 -515.971869060563 -0.000000040937 -515.971869099370 -0.000000038807 -515.971869102983 -0.000000003613 -515.971869103022 -0.000000000039 -515.971869103035 -0.000000000013 -515.971869103040 -0.000000000005 -515.971869103 13 5.135085409931e+02 -2.426915075180e+03 7.858961923316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 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 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 -18.819021 -18.695722 -14.068976 -10.013034 -9.967559 -9.965076 -9.951485 -9.946082 -9.914728 -9.895933 -9.893470 -1.002669 -0.905490 -0.887138 -0.736925 -0.728280 -0.669458 -0.649023 -0.637523 -0.572825 -0.531089 -0.489411 -0.468381 -0.459081 -0.444528 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85940 0.94145 0.89869 1.01882 1.10931 1.31056 0.23379 0.31738 0.48246 1.13252 0.85920 0.97096 0.86640 1.20504 1.14415 1.01937 0.37570 0.33107 0.38889 1.15913 0.83113 0.82099 0.71895 0.97373 0.96145 1.15986 0.09616 0.07709 0.40852 1.17445 0.81408 0.76743 0.29138 0.80855 0.93890 0.79601 -0.08953 -0.07507 0.20697 1.17444 0.81411 0.78003 0.21197 0.78328 0.88590 0.84568 -0.04156 -0.01233 0.19233 1.17434 0.81402 0.74678 0.56723 0.93410 0.89714 0.80069 0.21164 0.05008 0.26151 1.17422 0.81436 0.73321 0.71653 0.90146 0.84382 0.95297 0.17047 0.12639 0.20381 1.17426 0.81410 0.73988 0.54747 0.90294 0.91460 0.84105 0.04312 0.16690 0.30270 1.17418 0.81431 0.72382 0.72515 0.93791 0.87486 0.92522 0.23533 0.14225 0.20874 1.17454 0.81401 0.78355 0.29255 0.89017 0.88448 0.73139 0.02405 0.01873 0.17860 1.17436 0.81429 0.74968 0.69218 0.91792 0.74015 0.97260 0.19209 0.08459 0.18836 0.51097 0.24116 0.50549 0.20633 0.51122 0.25502 0.51102 0.25436 0.50951 0.23297 0.50747 0.26273 0.50720 0.26199 0.50895 0.24010 0.51043 0.25189 0.51036 0.25209 0.51286 0.24256 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 N C C C C C C C C H H H H H H H H H H H -0.304158 -0.293298 -0.207008 0.366826 0.366161 -0.457535 -0.637233 -0.447016 -0.761753 0.207932 -0.526244 0.247877 0.288177 0.233761 0.234617 0.257518 0.229802 0.230809 0.250946 0.237685 0.237549 0.244584 0.00000 2.11990344e+00 1.89899877e+00 2.48056867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3883 4.8268 0.6305 7.2614 -65.1571 -61.6864 -67.1725 -15.8893 -3.3802 -0.2674 -0.4851 2.9856 -2.5005 -15.8893 -3.3802 -0.2674 22.0276 2.2187 41.4707 30.1198 3.2601 14.9493 -1.3414 -9.0270 16.6255 8.0454 -1153.2722 -1116.8621 -122.4589 -63.7304 -10.6751 -13.6467 -73.1120 11.8467 -61.0913 -403.7801 -234.4935 -201.2081 -24.1105 -12.9595 14.9854 0 -515.9718691 3.327E-9 1.988E-4 -0.3606565,2.2197289,-1.8590724,-11.8132775,-2.5131285,-0.1988375 C01 [X(C8H11N1O2)] 2.1199034 1.8989988 0.2480569 @ -0.000579560 -0.000153820 -0.000036164 -0.000309448 -0.000453540 0.000282730 -0.000164830 0.000141325 -0.000065711 -0.000038169 0.000071079 0.000256591 0.000455984 -0.000172614 -0.000115843 -0.000000577 -0.000138410 0.000204534 0.000021031 0.000173355 0.000154831 0.000021389 0.000238927 0.000265190 0.000129858 -0.000048594 -0.000083320 0.000327842 0.000547760 -0.000792144 0.000253837 -0.000183247 0.000137039 -0.000033774 0.000024532 -0.000027518 -0.000003532 0.000081150 -0.000016216 -0.000058464 -0.000019113 -0.000034756 -0.000031312 0.000019487 -0.000040204 -0.000036853 -0.000123464 -0.000010505 0.000038026 0.000017714 -0.000005088 0.000007312 -0.000018213 0.000008761 -0.000039970 -0.000034934 -0.000001290 -0.000093355 0.000050389 0.000009835 0.000057684 0.000037980 -0.000076681 0.000076882 -0.000057750 -0.000014071 142.09109999999998 AuxInfo=1/0/N:9,7,11,6,8,4,10,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3CC3CC3CHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s4;s2s6s8;s1;s6;s7;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000142435 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:9,7,11,6,8,4,10,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3CC3CC3CHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s4;s2s6s8;s1;s6;s7;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10517.inp" -scrdir="/scratch/" chk=000142435-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 000142435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000790 0.000198 0.064804 0.019409 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.016993e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.5384615951 132 308 132 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 142.09109999999998 AuxInfo=1/0/N:9,7,11,6,8,4,10,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3CC3CC3CHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s4;s2s6s8;s1;s6;s7;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.884046 0.000000 2.321318 4.182953 0.000000 3.634049 3.678804 1.412757 0.000000 1.396771 3.663095 1.401530 2.421079 0.000000 4.176318 2.422768 2.425765 1.380886 2.787332 0.000000 2.680408 5.663117 1.480197 2.514577 2.503313 3.781467 0.000000 2.470635 2.417459 2.439387 2.821318 1.382251 2.459976 3.787199 0.000000 4.816271 4.957145 2.499775 1.513560 3.788927 2.534391 2.864157 4.333659 0.000000 3.802707 1.282577 2.900385 2.506413 2.486027 1.469852 4.380547 1.466513 3.904774 0.000000 1.468125 5.151771 3.674375 4.858873 2.441869 5.105713 4.145757 2.869912 6.165795 4.336410 0.000000 5.268648 2.678937 3.413528 2.141503 3.880647 1.093324 4.654820 3.454135 2.743759 2.199988 6.181259 0.000000 2.127270 6.099207 2.106519 3.405931 2.551614 4.532174 1.096804 3.933269 3.947353 4.840379 3.497603 5.501180 0.000000 3.455215 6.143648 2.135802 2.821919 3.238346 4.125614 1.103920 4.437007 2.801028 4.883381 4.884294 4.878199 1.790247 0.000000 3.419186 6.143709 2.137833 2.843731 3.219743 4.141064 1.104256 4.423317 2.845823 4.884771 4.844321 4.900704 1.789999 1.796890 0.000000 2.765151 2.668804 3.429557 3.913020 2.159281 3.452263 4.662265 1.091710 5.425281 2.194127 2.564958 4.362234 4.611402 5.340379 5.319192 0.000000 5.010056 5.643782 2.824172 2.186352 4.149196 3.278318 2.821850 4.845802 1.106156 4.563939 6.400998 3.523918 3.884272 2.925932 2.377953 5.915226 0.000000 5.028921 5.628998 2.837723 2.185935 4.159322 3.264791 2.852303 4.845817 1.106376 4.552692 6.417074 3.502432 3.900751 2.363539 3.014772 5.916119 1.783887 0.000000 5.721615 4.923374 3.410690 2.144038 4.563317 2.613740 3.953460 4.839078 1.100500 4.083031 6.995889 2.358318 5.027461 3.863963 3.898514 5.913006 1.783266 1.783170 0.000000 2.128623 4.919801 4.043875 5.088585 2.756872 5.161908 4.676243 2.855492 6.453141 4.250138 1.105464 6.194559 4.137544 5.546676 5.206614 2.360450 6.621469 6.873804 7.204966 0.000000 2.128240 4.915686 4.041243 5.087044 2.753206 5.159172 4.675728 2.849982 6.452458 4.244801 1.105650 6.192445 4.124421 5.250291 5.514563 2.354621 6.857873 6.631712 7.209158 1.809877 0.000000 2.047130 6.248976 4.367649 5.668035 3.316768 6.073193 4.504760 3.939223 6.858253 5.402205 1.099222 7.161397 3.642029 5.203233 5.159041 3.659168 6.999923 7.019756 7.767837 1.808304 1.808524 0.000000 C8H11NO2 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 0 142.09109999999998 AuxInfo=1/0/N:9,7,11,6,8,4,10,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3CC3CC3CHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s5;s4;s2s6s8;s1;s6;s7;s7;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2778464 1.0776434 0.5912967 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= 3916 NPrTT= 19965 LenC2= 3753 LenP2D= 13259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.26D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.689438774812 -514.943246917017 0.746191857795 -515.629865099062 -0.686618182044 -515.928049606339 -0.298184507278 -515.944532561707 -0.016482955368 -515.970286648767 -0.025754087060 -515.971594537286 -0.001307888519 -515.971749008958 -0.000154471672 -515.971777756982 -0.000028748024 -515.971778368346 -0.000000611364 -515.971882141230 -0.000103772884 -515.971882357496 -0.000000216265 -515.971882314377 0.000000043118 -515.971882417140 -0.000000102763 -515.971882434854 -0.000000017714 -515.971882436351 -0.000000001498 -515.971882436537 -0.000000000186 -515.971882436560 -0.000000000023 -515.971882436560 0.000000000000 -515.971882437 19 5.135084791995e+02 -2.426914775177e+03 7.858959519462e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 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= 5.41D-15 1.45D-09 XBig12= 3.76D+02 1.32D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 1.61D+02 2.31D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 9.82D-01 1.52D-01. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 3.21D-04 2.31D-03. 39 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 3.22D-08 2.06D-05. 6 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 1.43D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 4.27D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 311 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.596 -2.402 130.414 0.041 -0.056 55.757 181.553 -26.038 312.457 0.049 -0.008 86.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT679.200S 2017-07-17T21:17:41.000+02:00 -18.81903 -18.69572 -14.06898 -10.01304 -9.96756 -9.96508 -9.95149 -9.94608 -9.91473 -9.89594 -9.89347 -1.00267 -0.90549 -0.88714 -0.73693 -0.72828 -0.66946 -0.64902 -0.63753 -0.57283 -0.53109 -0.48941 -0.46838 -0.45908 -0.44453 -0.42207 -0.40920 -0.39343 -0.38253 -0.38038 -0.37730 -0.36255 -0.35447 -0.32924 -0.31835 -0.30802 -0.30032 -0.28048 -0.21650 -0.17968 -0.16010 -0.04220 -0.02867 0.02178 0.05716 0.07291 0.08317 0.09600 0.10658 0.11926 0.12515 0.12570 0.13555 0.14306 0.15594 0.15742 0.17250 0.17547 0.18111 0.20084 0.21222 0.21432 0.22632 0.23172 0.26213 0.26456 0.27158 0.29245 0.29692 0.30848 0.31252 0.32301 0.33310 0.36499 0.37599 0.37857 0.38487 0.38896 0.39886 0.40822 0.42714 0.42978 0.45662 0.47269 0.50218 0.51657 0.54047 0.58745 0.59693 0.66594 0.66834 0.69863 0.73771 0.77548 0.80072 0.80252 0.80732 0.83120 0.86577 0.88567 0.91889 0.93330 0.95561 0.98792 0.99092 1.04158 1.04335 1.06445 1.08886 1.09635 1.10809 1.13631 1.14284 1.18690 1.22617 1.31388 1.32524 1.34649 1.47661 1.71258 1.79307 22.30596 22.48872 22.50840 22.53842 22.54339 22.62533 22.67578 22.74122 31.48964 41.53269 41.60982 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 N C C C C C C C C H H H H H H H H H H H -0.304050 -0.293313 -0.206769 0.366568 0.366014 -0.457438 -0.637228 -0.447109 -0.761689 0.207989 -0.526266 0.247818 0.288168 0.233754 0.234610 0.257516 0.229817 0.230821 0.250958 0.237699 0.237549 0.244581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.304050 -0.293313 -0.206769 0.366568 0.366014 -0.209621 0.119304 -0.189593 -0.050093 0.207989 0.193562 0.00000 8.24236811e-01 -2.73539463e+00 -1.14554095e-03 1.16596119e+02 -2.40172253e+00 1.30413769e+02 4.08830390e-02 -5.64752990e-02 5.57571437e+01 -57.6160 -10.2819 -0.0005 -0.0003 0.0008 3.1649 9.7684 72.7433 105.7674 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 -56.4956 72.7411 105.7595 161.6128 180.4902 214.8533 224.6653 253.2417 266.8229 316.3185 361.8821 404.0249 453.4084 512.1187 539.8674 553.2548 603.9446 636.1078 684.8119 752.9867 818.4597 860.7807 886.9327 943.6434 1001.9883 1030.3802 1047.4758 1114.5173 1119.1155 1125.6201 1154.9974 1189.4565 1194.9265 1227.5873 1278.5879 1353.5816 1405.5842 1423.9381 1432.8317 1452.0321 1461.5024 1463.4594 1464.8441 1476.5620 1491.4046 1494.5923 1550.9882 1555.7975 1656.3823 2979.5609 2981.7754 2997.0435 3056.1295 3074.9918 3075.9550 3114.7705 3136.8112 3152.6027 3172.6761 3188.6211 1.0408 3.0555 3.5574 2.9935 1.7526 3.4608 1.2555 1.5692 3.6253 3.4978 2.8774 5.1356 6.3575 5.5873 3.4662 4.6137 4.0470 6.6898 2.3012 4.4248 1.4509 1.6313 4.6126 2.9198 2.4870 1.6058 1.5090 1.2922 1.2552 2.5506 1.4345 6.2499 2.1434 1.4298 3.9751 2.4279 1.2694 1.9759 1.4499 1.2541 1.1527 1.0487 1.0466 1.0721 1.2079 1.0558 7.7125 6.2407 7.4724 1.0317 1.0393 1.0373 1.0978 1.1046 1.1025 1.0966 1.1014 1.0964 1.0927 1.0918 0.0020 0.0095 0.0234 0.0461 0.0336 0.0941 0.0373 0.0593 0.1521 0.2062 0.2220 0.4939 0.7700 0.8634 0.5952 0.8321 0.8697 1.5949 0.6358 1.4781 0.5726 0.7122 2.1378 1.5318 1.4711 1.0045 0.9755 0.9457 0.9262 1.9040 1.1275 5.2098 1.8031 1.2695 3.8288 2.6209 1.4776 2.3605 1.7538 1.5579 1.4506 1.3233 1.3232 1.3772 1.5830 1.3896 10.9310 8.9000 12.0791 5.3965 5.4445 5.4895 6.0409 6.1540 6.1458 6.2682 6.3853 6.4204 6.4802 6.5400 0.0059 2.3544 4.7699 1.5402 4.0932 9.3720 0.2621 1.7116 2.7362 2.3142 0.7676 0.7550 14.1430 7.3179 0.1367 1.3368 11.5892 3.4414 4.4359 3.0696 23.4934 43.2635 11.9774 4.7285 15.8340 1.6590 6.2906 0.4234 0.1100 121.8987 10.9990 116.4653 42.0900 0.7908 5.7711 29.8993 4.1836 111.2049 45.5863 40.9297 32.0136 17.8377 1.3587 27.3967 54.9498 36.9453 34.9566 181.4276 414.8862 47.4315 13.9974 64.3911 13.9775 13.7242 46.4379 12.5048 18.0899 0.3534 5.1605 2.6963 8 8 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