Gaussian 09 GINC-KIMIK2031 CBGUSER 000013657 EM64L-G09RevD.01 20-Apr-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 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1;s6s8;s7s8;s3;s1;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1463.inp" -scrdir="/scratch/" chk=000013657.chk nprocshared=4 mem=7GB #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 000013657 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 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 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 8 12 4 4 5 11 6 7 9 13 10 14 9 10 15 16 17 18 19 20 21 22 1.361 1.4268 1.2352 1.3737 1.4104 1.4826 1.3947 1.3949 1.3949 1.0849 1.3949 1.0864 1.3949 1.3948 1.0847 1.0866 1.0962 1.0959 1.0962 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 2 3 3 6 5 5 9 5 5 10 1 1 9 6 6 8 7 7 8 3 3 3 17 17 18 1 1 1 20 20 21 1 3 3 3 4 5 5 5 6 6 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 12 5 11 11 3 6 7 7 9 13 13 10 14 14 9 10 10 8 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.0737 121.0448 122.7359 116.2192 115.5445 119.9807 120.0178 120.0015 120.0008 123.7361 116.2631 119.9976 122.5554 117.447 120.0045 119.993 120.0025 119.9992 116.2293 123.7715 119.9983 119.7034 120.2983 110.9908 112.1924 110.9903 105.9479 110.5566 105.9451 111.5625 111.5545 107.1654 112.277 106.9643 106.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 5 11 4 4 11 11 4 4 4 5 5 5 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 1 1 10 10 1 1 9 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 9 10 20 21 22 2 2 6 7 6 7 17 18 19 17 18 19 9 13 9 13 10 14 10 14 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 0.0037 -179.9819 63.2299 -63.2367 -179.9993 -179.9989 0.0725 -179.9318 0.087 0.0012 -179.9801 118.2275 -0.09 -118.4035 -61.7042 179.9783 61.6647 -179.9717 0.0225 0.0095 -179.9963 179.9812 -0.015 0.0 -179.9962 -0.0095 179.991 179.9959 -0.0037 -0.0095 -179.996 179.9869 0.0004 -179.9857 0.0139 0.0 179.9995 179.9951 -0.0184 0.0095 179.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4278 NPrTT= 22018 LenC2= 3970 LenP2D= 13961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.38D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00599 0.01065 0.01337 0.01554 0.01643 0.01969 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02166 0.02208 0.07203 0.07703 0.10055 0.10688 0.13458 0.15921 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16030 0.16157 0.21340 0.22702 0.23090 0.24309 0.24831 0.25000 0.25435 0.31422 0.33335 0.34105 0.34112 0.34140 0.34176 0.34211 0.34374 0.35193 0.35232 0.35408 0.35666 0.37447 0.42305 0.42739 0.43940 0.44716 0.46223 0.46489 0.46635 0.48185 0.56007 0.62748 0.85654 RFO step: Lambda=-7.93467860D-06. 1 2 3 0.00176247 0.00000150 0.00000000 0.00000111 0.00000013 0.00000013 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 2.64774 2.76715 2.42817 2.65835 2.70554 2.78256 2.67462 2.69526 2.66999 2.06683 2.64512 2.06257 2.67170 2.68441 2.06687 2.06741 2.08619 2.08407 2.08617 2.09339 2.09339 2.07758 2.05052 2.02872 2.11669 2.13778 2.00014 2.09694 2.10719 2.07906 2.10869 2.10612 2.06838 2.09531 2.08561 2.10227 2.18213 2.01335 2.08771 2.08939 2.07764 2.11616 2.10623 2.10814 2.06882 1.93285 1.85989 1.93277 1.91288 1.91180 1.91298 1.94296 1.94296 1.83681 1.91045 1.91471 1.91471 0.00006 -3.14155 1.06839 -1.06846 3.14156 -3.14156 0.00002 -3.14081 0.00079 0.00080 -3.14079 2.07864 -0.00067 -2.08007 -1.06297 3.14091 1.06151 -3.14158 0.00005 0.00001 -3.14155 -3.14159 0.00000 0.00001 -3.14158 -0.00001 -3.14159 3.14154 -0.00004 -0.00001 -3.14158 3.14158 0.00001 3.14159 -0.00002 0.00001 3.14159 -3.14157 -0.00001 0.00000 3.14157 0.00034 0.00020 -0.00104 0.00049 0.00011 -0.00022 0.00016 0.00027 0.00043 -0.00001 0.00045 -0.00007 0.00036 -0.00012 -0.00004 0.00005 0.00008 -0.00016 0.00008 -0.00009 -0.00009 0.00010 0.00035 0.00050 -0.00012 -0.00038 0.00144 0.00019 0.00003 -0.00022 0.00004 0.00004 -0.00008 0.00018 0.00003 -0.00021 0.00024 -0.00013 -0.00011 0.00009 -0.00025 0.00016 0.00002 0.00006 -0.00008 0.00002 0.00015 0.00002 -0.00012 0.00004 -0.00012 -0.00006 -0.00006 -0.00020 0.00028 0.00001 0.00001 0.00000 0.00000 0.00014 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00033 0.00013 0.00009 0.00012 -0.00001 0.00009 0.00012 0.00010 0.00010 0.00010 0.00006 0.00012 0.00011 0.00017 0.00005 0.00004 0.00000 0.00004 0.00011 0.00011 0.00010 -0.00023 -0.00018 0.00051 -0.00034 0.00165 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00006 0.00009 -0.00015 -0.00013 0.00014 -0.00002 0.00005 0.00008 -0.00013 -0.00004 -0.00015 0.00019 -0.00014 -0.00018 -0.00014 0.00019 0.00007 0.00019 0.00010 0.00010 0.00004 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00006 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00046 -0.00160 0.00022 0.00004 -0.00045 0.00008 0.00023 0.00063 -0.00015 0.00075 -0.00028 0.00047 -0.00050 -0.00030 0.00003 0.00013 -0.00038 0.00013 -0.00041 -0.00041 0.00015 0.00153 0.00237 -0.00124 -0.00114 0.00102 0.00053 0.00021 -0.00074 0.00017 0.00033 -0.00050 0.00062 0.00039 -0.00102 0.00077 -0.00034 -0.00043 0.00035 -0.00152 0.00116 0.00002 0.00047 -0.00049 0.00043 0.00100 0.00044 -0.00119 0.00049 -0.00120 -0.00023 -0.00023 -0.00138 0.00238 -0.00036 -0.00036 0.00000 -0.00001 0.00138 -0.00136 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00055 0.00006 0.00066 -0.00055 0.00005 0.00066 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00013 -0.00148 0.00031 0.00016 -0.00046 0.00017 0.00035 0.00073 -0.00005 0.00085 -0.00022 0.00058 -0.00039 -0.00013 0.00008 0.00017 -0.00037 0.00017 -0.00030 -0.00030 0.00025 0.00131 0.00220 -0.00072 -0.00147 0.00267 0.00051 0.00025 -0.00076 0.00013 0.00038 -0.00051 0.00068 0.00048 -0.00116 0.00064 -0.00020 -0.00044 0.00041 -0.00144 0.00103 -0.00002 0.00032 -0.00030 0.00029 0.00082 0.00030 -0.00100 0.00056 -0.00101 -0.00013 -0.00013 -0.00134 0.00216 -0.00036 -0.00036 0.00000 -0.00001 0.00130 -0.00129 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00051 0.00005 0.00061 -0.00051 0.00005 0.00061 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.64803 2.76728 2.42669 2.65866 2.70570 2.78210 2.67479 2.69561 2.67072 2.06679 2.64597 2.06235 2.67229 2.68402 2.06674 2.06750 2.08636 2.08370 2.08634 2.09309 2.09310 2.07783 2.05183 2.03091 2.11597 2.13631 2.00281 2.09745 2.10744 2.07830 2.10882 2.10650 2.06786 2.09599 2.08609 2.10110 2.18278 2.01315 2.08726 2.08979 2.07619 2.11720 2.10621 2.10846 2.06851 1.93315 1.86070 1.93308 1.91187 1.91236 1.91197 1.94282 1.94283 1.83548 1.91261 1.91435 1.91434 0.00005 -3.14156 1.06969 -1.06975 3.14157 -3.14158 0.00000 -3.14082 0.00078 0.00078 -3.14080 2.07814 -0.00062 -2.07946 -1.06347 3.14096 1.06212 -3.14157 0.00005 0.00001 -3.14155 3.14159 0.00000 0.00001 -3.14158 -0.00002 3.14159 3.14154 -0.00004 -0.00001 -3.14158 3.14157 0.00001 3.14159 -0.00002 0.00001 3.14159 -3.14157 -0.00001 0.00000 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001439 0.000236 0.006574 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.267044e-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 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 8 12 4 4 5 11 6 7 9 13 10 14 9 10 15 16 17 18 19 20 21 22 1.4011 1.4643 1.2849 1.4067 1.4317 1.4725 1.4153 1.4263 1.4129 1.0937 1.3997 1.0915 1.4138 1.4205 1.0937 1.094 1.104 1.1028 1.104 1.1078 1.1078 1.0994 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 8 4 4 5 2 3 3 6 5 5 9 5 5 10 1 1 9 6 6 8 7 7 8 3 3 3 17 17 18 1 1 1 20 20 21 1 3 3 3 4 5 5 5 6 6 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 12 5 11 11 3 6 7 7 9 13 13 10 14 14 9 10 10 8 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.4861 116.2368 121.2775 122.4856 114.5996 120.1458 120.7331 119.1211 120.8188 120.6719 118.5093 120.0524 119.4966 120.451 125.0269 115.3564 119.6167 119.713 119.0397 121.2473 120.678 120.7876 118.5344 110.7444 106.5636 110.7398 109.5997 109.5383 109.6059 111.3232 111.3233 105.2417 109.4608 109.7047 109.7048 -DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0014|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 12 12 8 8 8 5 11 4 4 11 11 4 4 4 5 5 5 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 1 1 10 10 1 1 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 9 10 20 21 22 2 2 6 7 6 7 17 18 19 17 18 19 9 13 9 13 10 14 10 14 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 0.0033 -179.9978 61.2142 -61.218 179.998 -179.998 0.0013 -179.955 0.0454 0.0458 -179.9539 119.0974 -0.0384 -119.179 -60.9034 179.9608 60.8202 -179.9994 0.003 0.0003 -179.9973 180.0001 0.0003 0.0004 -179.9994 -0.0009 180.0 179.9968 -0.0024 -0.0006 -179.9992 179.9992 0.0007 179.9996 -0.0013 0.0007 179.9998 -179.999 -0.0004 0.0001 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1;s6s8;s7s8;s3;s1;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.573527 0.000000 5.561044 2.208219 0.000000 6.379210 1.235231 1.373698 0.000000 4.150634 3.511718 1.410410 2.423768 0.000000 3.658474 4.637084 2.429111 3.690152 1.394744 0.000000 3.658355 4.048983 2.429738 2.816855 1.394943 2.415958 0.000000 1.360955 6.228814 4.200089 5.047847 2.789679 2.415969 2.415934 0.000000 2.386712 5.893728 3.704934 4.839491 2.415896 1.394882 2.789706 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0.10169 -0.29853 -0.00200 0.92770 -0.18661 0.47769 0.06003 -0.00064 1.09210 0.00191 0.00870 0.18728 -0.80388 -0.93668 0.00096 -0.00584 0.86616 0.98496 0.52574 0.17467 -1.03817 -0.00051 0.25637 -0.72034 0.00112 0.03039 -0.00528 -0.96707 0.20157 0.00089 0.00368 -0.43433 0.68151 -0.00049 -0.04446 -0.36644 0.00061 -0.00067 -1.64546 0.30687 -0.45311 0.13841 0.14884 -0.06377 -0.41225 0.57633 -1.62814 -0.00271 0.80246 -1.19614 0.00860 1.10656 -0.22817 0.91116 -1.07353 -1.33295 1.21792 0.08423 -0.08207 0.19493 0.15748 -0.51214 -0.05912 -0.11616 0.00751 0.06293 -0.00799 -0.02180 -0.06111 -0.08166 0.00246 -0.00473 0.00827 -0.02092 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13221 0.85947 0.93954 0.88034 1.01022 1.15422 1.30951 0.16951 0.30815 0.46871 1.13262 0.85898 0.98274 0.91385 0.96714 1.36160 1.00919 0.20092 0.46158 0.36875 1.15934 0.83072 0.84367 0.71603 0.97427 0.93246 1.13522 0.08109 0.05713 0.41400 1.16032 0.82973 0.95024 0.84306 0.88963 1.05741 0.79602 -0.00214 0.20879 0.22853 1.17428 0.81407 0.76589 0.26481 0.81574 0.96133 0.84532 -0.09220 -0.18869 0.20150 1.17429 0.81400 0.74805 0.53957 0.92814 0.93737 0.78663 0.04730 0.12572 0.26037 1.17431 0.81409 0.75169 0.53106 0.93770 0.93727 0.76931 0.08453 0.11801 0.22710 1.17438 0.81400 0.77969 0.25544 0.78315 0.96840 0.82216 -0.04505 -0.09865 0.19050 1.17426 0.81405 0.74559 0.53015 0.93400 0.92643 0.80418 0.07754 0.11291 0.28440 1.17431 0.81408 0.74897 0.54022 0.92345 0.93905 0.78471 0.03096 0.14456 0.24453 1.17416 0.81440 0.73017 0.71802 0.98337 0.77954 0.95586 0.25132 0.11270 0.19594 1.17427 0.81430 0.74860 0.68023 0.88775 0.80756 0.97332 0.18378 0.11322 0.18047 0.52087 0.22651 0.51323 0.20229 0.51973 0.22715 0.51454 0.22776 0.51195 0.24022 0.50495 0.20520 0.51197 0.24019 0.51661 0.25959 0.51658 0.25965 0.51610 0.23025 4.0823 4.1030 -0.0006 5.7879 -77.6883 -63.0888 -72.0424 -1.8173 0.0062 0.0039 -6.7484 7.8510 -1.1026 -1.8173 0.0062 0.0039 119.4919 -11.4442 0.0051 -3.8915 51.3183 0.0006 -7.7554 -3.2085 -0.0070 -0.0034 -2949.6079 -483.5636 -85.2163 2.4601 0.0926 -15.2519 0.0138 -0.0181 -0.0047 -549.4273 -478.9009 -105.0763 0.0184 0.0063 3.8345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1;s6s8;s7s8;s3;s1;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.657493 0.000000 5.667715 2.266018 0.000000 6.396648 1.284932 1.406737 0.000000 4.236261 3.555723 1.431709 2.410278 0.000000 3.762267 4.731856 2.467446 3.717623 1.415348 0.000000 3.685037 4.066890 2.484173 2.782714 1.426268 2.449949 0.000000 1.401121 6.301158 4.270484 5.057692 2.838801 2.444447 2.450745 0.000000 2.497183 5.992354 3.765505 4.869350 2.459373 1.412896 2.833502 1.413805 0.000000 2.384482 5.466551 3.760013 4.182451 2.448074 2.816144 1.399738 1.420529 2.449854 0.000000 6.594254 2.707604 1.472469 2.509567 2.546071 2.933401 3.847351 5.206510 4.346143 4.994114 0.000000 1.464314 8.682479 6.547050 7.466996 5.143635 4.303856 4.898569 2.449734 2.891874 3.725740 7.237141 0.000000 4.650159 4.893410 2.708657 4.100701 2.186039 1.093721 3.449136 3.426170 2.160476 3.909734 2.576390 4.945175 0.000000 4.551825 3.650277 2.709907 2.418884 2.181402 3.437451 1.091467 3.441932 3.924959 2.167744 4.179823 5.859128 4.352208 0.000000 2.793431 6.893960 4.632289 5.836499 3.440874 2.166290 3.927092 2.190751 1.093742 3.450862 4.959758 2.594997 2.465854 5.018513 0.000000 2.561383 6.106936 4.653825 4.834127 3.446466 3.909987 2.173437 2.167843 3.431670 1.094028 5.973517 4.022550 5.003456 2.512881 4.345754 0.000000 6.598945 3.461819 2.130363 3.232118 2.870804 2.931080 4.209705 5.256400 4.272268 5.219498 1.103964 7.114560 2.388620 4.664664 4.752409 6.233877 0.000000 7.588835 2.165315 2.076131 2.521408 3.414877 4.003993 4.559081 6.190351 5.415050 5.822634 1.102845 8.299670 3.675807 4.661681 6.059502 6.729900 1.803280 0.000000 6.597907 3.462612 2.130295 3.232535 2.870175 2.930519 4.208836 5.255430 4.271497 5.218490 1.103952 7.113623 2.388551 4.663848 4.751753 6.232800 1.803503 1.803338 0.000000 2.133328 8.719671 6.543485 7.548396 5.196334 4.228471 5.130921 2.773760 2.878092 4.095082 7.106390 1.107776 4.736559 6.130489 2.388305 4.520535 6.817046 8.181567 7.051425 0.000000 2.133329 8.719903 6.543521 7.548676 5.196370 4.228496 5.130962 2.773788 2.878104 4.095123 7.106166 1.107775 4.736594 6.130531 2.388293 4.520570 7.052001 8.181272 6.815906 1.808873 0.000000 2.049234 9.625566 7.543305 8.384285 6.122273 5.369784 5.718800 3.326720 3.963884 4.433462 8.298856 1.099408 6.041363 6.601004 3.688462 4.489741 8.188158 9.349732 8.187166 1.804757 1.804758 0.000000 2.9906511 0.4239212 0.3730936 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= 137 137 137 137 137 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 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= 4278 NPrTT= 22018 LenC2= 3948 LenP2D= 13834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.20D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.758224093549 -569.617400968677 0.140823124872 -569.802561466330 -0.185160497653 -569.756613493441 0.045947972889 -569.964709038182 -0.208095544741 -569.978679842374 -0.013970804191 -569.981388618932 -0.002708776558 -569.981606145234 -0.000217526302 -569.981642229567 -0.000036084333 -569.981644552996 -0.000002323430 -569.981647969645 -0.000003416648 -569.981647996194 -0.000000026549 -569.981648075360 -0.000000079166 -569.981648091910 -0.000000016550 -569.981648135198 -0.000000043288 -569.981648136341 -0.000000001143 -569.981648136423 -0.000000000082 -569.981648136428 -0.000000000005 -569.981648136419 0.000000000009 -569.981648136 19 5.681429681035e+02 -2.674577367350e+03 8.646184627596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60608791e+00 1.61423630e+00 -2.46861966e-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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020239083 -0.028977463 -0.000007204 -0.058349098 0.012911837 -0.000001604 -0.004734876 0.038601116 0.000036847 0.048395505 -0.030731636 -0.000003971 -0.015519568 -0.004437556 -0.000010957 0.006980331 0.009870140 -0.000005333 0.010475535 -0.020653845 -0.000003764 -0.000772956 0.015264951 0.000029840 -0.010792129 0.012950418 0.000005440 -0.003222381 -0.012622655 -0.000017940 -0.012919009 0.001375627 -0.000010590 0.020178924 0.003062204 -0.000053730 -0.005290613 0.002354358 0.000000295 -0.006598655 0.000574762 0.000001146 0.005761908 0.001255272 0.000003589 0.003904375 -0.003832599 0.000004407 0.005210989 0.001624649 0.003005010 -0.004624937 -0.009996790 0.000000681 0.005224483 0.001638353 -0.003020072 -0.003435820 0.007621132 0.004068890 -0.003418658 0.007605346 -0.004021387 0.003307566 -0.005457622 0.000000407 0.058349098 0.013701247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -569.996882461951 -569.997035082416 -0.000152620465 -569.996851259402 0.000183823014 -569.997041099234 -0.000189839831 -569.997055346325 -0.000014247091 -569.997105302977 -0.000049956652 -569.997105149489 0.000000153487 -569.997105411282 -0.000000261793 -569.997105443764 -0.000000032482 -569.997105520851 -0.000000077087 -569.997105526058 -0.000000005207 -569.997105526378 -0.000000000321 -569.997105526379 -0.000000000001 -569.997105526379 0.000000000000 -569.997105526 14 5.673809046601e+02 -2.650632808483e+03 8.531907779288e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.802147 -18.779330 -14.107219 -14.078319 -9.973844 -9.960583 -9.959231 -9.939625 -9.924321 -9.920397 -9.916005 -9.914541 -1.039555 -0.978109 -0.889506 -0.784850 -0.703971 -0.699778 -0.681120 -0.650384 -0.585310 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22.503276 22.534428 22.537972 22.563210 22.614609 22.704662 22.766094 31.325378 31.495575 41.498919 41.549721 29.116423 29.117153 22.049059 22.044467 15.956992 15.956515 15.958295 15.956528 15.954698 15.954564 15.954648 15.954481 2.451103 2.541125 2.154754 1.612566 1.718795 1.649376 1.817170 1.679918 1.913969 1.502311 1.597940 1.391820 1.709131 1.829798 1.193572 1.703624 1.166506 1.312478 1.190924 1.309993 1.554147 1.473261 1.492584 1.126127 1.648263 1.906574 1.545351 2.069268 1.805030 1.244288 1.871579 2.533286 2.368790 1.391574 1.807460 1.897751 1.749249 1.239617 1.388078 1.286952 1.854858 2.314157 1.270909 1.750654 1.268759 1.179762 1.149354 2.010548 1.855896 1.174080 1.770813 1.926409 1.153197 1.906248 1.143400 1.550395 2.196362 1.313522 1.138571 2.185965 1.412264 2.285332 1.367448 1.650488 1.468377 1.726897 2.038066 2.214683 1.598105 1.414337 1.442740 2.139113 2.531783 2.213279 1.848989 1.481071 2.210555 2.398597 1.955439 2.306294 2.558908 2.668693 2.594194 2.640638 2.199071 1.978041 2.448093 2.464921 2.513618 2.530898 2.771395 2.454043 2.956507 2.977472 2.714560 2.788124 2.677436 2.700920 2.616499 2.941599 2.502148 3.073049 2.531832 2.738704 2.591541 2.638510 2.928020 3.215520 3.018000 2.786656 2.863489 2.758282 3.217107 3.807121 4.971044 5.375319 57.410422 57.391001 57.394764 57.408196 57.407583 57.392374 57.398274 57.382734 80.079788 80.067494 105.846264 105.841392 5.673809046601D+02 PT540.600S 2017-04-20T19:42:17.000+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 N N C C C C C C C C H H H H H H H H H H -0.231868 -0.257378 -0.143929 0.038428 0.437936 -0.361451 -0.345063 0.355978 -0.403493 -0.344842 -0.715467 -0.563513 0.252617 0.284483 0.253121 0.257698 0.247828 0.289851 0.247840 0.223805 0.223768 0.253651 0.00000 -9.96058 -9.95923 -9.93962 -9.92432 -9.92040 -9.91600 -9.91454 -1.03955 -0.97811 -0.88951 -0.78485 -0.70397 -0.69978 -0.68112 -0.65038 -0.58531 -0.56558 -0.52215 -0.49563 -0.46945 -0.45631 -0.43587 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13233 0.85936 0.94589 0.90121 0.97542 1.14385 1.30983 0.17685 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0.50821 0.24758 0.51150 0.26682 0.51150 0.26682 0.51278 0.23887 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 N C C C C C C C C H H H H H H H H H H -0.259562 -0.280637 -0.154008 0.046729 0.412433 -0.341345 -0.329724 0.326647 -0.354492 -0.334077 -0.678426 -0.536944 0.241183 0.284304 0.242701 0.255267 0.244205 0.279821 0.244205 0.221685 0.221683 0.248353 0.00000 1.64611473e+00 1.65150680e+00 -4.33211950e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1840 4.1977 -0.0011 5.9268 -75.4113 -63.7868 -72.7051 -2.7431 0.0088 0.0037 -4.7769 6.8476 -2.0707 -2.7431 0.0088 0.0037 129.1068 -13.2578 -0.0040 -3.5669 52.1469 -0.0128 -8.3064 -4.3452 -0.0059 -0.0015 -3015.7799 -491.4013 -86.4989 -12.2475 0.1349 -5.7892 0.0166 -0.0075 -0.0137 -579.6789 -506.8244 -106.1754 0.0159 0.0028 5.7945 0 -569.9971055 4.276E-9 3.449E-4 -3.5515061,5.0910472,-1.5395411,-2.039455,0.0065476,0.0027355 C01 [X(C8H10N2O2)] 1.6461147 1.6515068 -0.0004332 @ 0.000164262 -0.000211148 0.000000437 0.000921353 -0.000767245 0.000000640 0.000605611 -0.000230695 0.000000051 -0.001839734 0.000796531 -0.000001246 -0.000292694 0.000528583 0.000001055 -0.000248167 0.000153714 0.000000231 -0.000323751 0.000056504 0.000000049 -0.000143196 -0.000319504 -0.000000253 0.000357701 0.000060782 -0.000000254 0.000398621 -0.000091249 0.000000220 0.000157880 -0.000369237 0.000000961 0.000011118 0.000704799 0.000000448 0.000051894 0.000012795 -0.000000221 0.000137327 -0.000022197 -0.000000083 -0.000178823 0.000089410 0.000000014 0.000086588 -0.000015306 -0.000000062 -0.000075931 0.000021266 0.000106022 0.000137254 0.000145205 -0.000000206 -0.000077069 0.000022049 -0.000107157 0.000049723 -0.000215065 0.000041602 0.000049990 -0.000214671 -0.000042000 0.000050045 -0.000135320 -0.000000247 156.09779999999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1;s6s8;s7s8;s3;s1;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000013657 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1;s6s8;s7s8;s3;s1;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8497.inp" -scrdir="/scratch/" chk=000013657-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 000013657 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 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| 0.001837 0.000345 0.005357 0.001976 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.918364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.0640383905 140 328 140 44 44 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1;s6s8;s7s8;s3;s1;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.657492 0.000000 5.667715 2.266017 0.000000 6.396648 1.284931 1.406736 0.000000 4.236261 3.555722 1.431709 2.410278 0.000000 3.762268 4.731855 2.467446 3.717623 1.415348 0.000000 3.685037 4.066890 2.484174 2.782714 1.426269 2.449949 0.000000 1.401121 6.301158 4.270485 5.057693 2.838802 2.444448 2.450745 0.000000 2.497182 5.992354 3.765506 4.869350 2.459374 1.412896 2.833502 1.413805 0.000000 2.384483 5.466550 3.760013 4.182451 2.448074 2.816144 1.399737 1.420529 2.449854 0.000000 6.594254 2.707604 1.472469 2.509566 2.546071 2.933401 3.847352 5.206510 4.346144 4.994114 0.000000 1.464313 8.682478 6.547050 7.466996 5.143635 4.303857 4.898569 2.449734 2.891873 3.725740 7.237141 0.000000 4.650159 4.893409 2.708656 4.100700 2.186039 1.093721 3.449136 3.426170 2.160477 3.909734 2.576389 4.945175 0.000000 4.551824 3.650277 2.709907 2.418884 2.181403 3.437451 1.091467 3.441932 3.924959 2.167744 4.179823 5.859127 4.352208 0.000000 2.793432 6.893959 4.632289 5.836499 3.440874 2.166290 3.927093 2.190751 1.093742 3.450863 4.959758 2.594997 2.465854 5.018513 0.000000 2.561383 6.106935 4.653825 4.834127 3.446466 3.909987 2.173437 2.167843 3.431670 1.094028 5.973517 4.022550 5.003456 2.512880 4.345754 0.000000 6.598946 3.461819 2.130363 3.232118 2.870804 2.931079 4.209705 5.256401 4.272269 5.219498 1.103965 7.114560 2.388620 4.664664 4.752409 6.233877 0.000000 7.588835 2.165315 2.076130 2.521407 3.414876 4.003993 4.559081 6.190351 5.415050 5.822634 1.102845 8.299670 3.675806 4.661681 6.059502 6.729899 1.803280 0.000000 6.597907 3.462612 2.130295 3.232535 2.870174 2.930518 4.208837 5.255430 4.271498 5.218489 1.103952 7.113623 2.388551 4.663848 4.751752 6.232800 1.803502 1.803339 0.000000 2.133328 8.719671 6.543485 7.548396 5.196334 4.228471 5.130921 2.773760 2.878092 4.095083 7.106390 1.107776 4.736559 6.130489 2.388305 4.520535 6.817046 8.181567 7.051425 0.000000 2.133329 8.719903 6.543521 7.548676 5.196370 4.228496 5.130962 2.773788 2.878103 4.095124 7.106165 1.107776 4.736594 6.130531 2.388293 4.520571 7.052001 8.181271 6.815906 1.808873 0.000000 2.049233 9.625565 7.543305 8.384285 6.122273 5.369784 5.718800 3.326720 3.963884 4.433462 8.298856 1.099408 6.041362 6.601003 3.688462 4.489740 8.188159 9.349732 8.187166 1.804757 1.804758 0.000000 C8H10N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,6,7,9,10,5,8,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22OO1NN2C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1;s6s8;s7s8;s3;s1;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9906510 0.4239212 0.3730936 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= 4278 NPrTT= 22018 LenC2= 3948 LenP2D= 13834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.20D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.770772101413 -569.511423736681 0.259348364731 -569.754928215048 -0.243504478366 -569.707969738917 0.046958476130 -569.976797282382 -0.268827543465 -569.991745729426 -0.014948447044 -569.996501914711 -0.004756185285 -569.997000597866 -0.000498683156 -569.997045284326 -0.000044686459 -569.997051848584 -0.000006564258 -569.997107736633 -0.000055888049 -569.997106845070 0.000000891563 -569.997107939070 -0.000001094000 -569.997107908491 0.000000030578 -569.997108003114 -0.000000094623 -569.997108005446 -0.000000002331 -569.997108005584 -0.000000000138 -569.997108005630 -0.000000000046 -569.997108005629 0.000000000000 -569.997108006 19 5.673809062013e+02 -2.650632858103e+03 8.531908055057e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 8.46D+02 2.51D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 5.16D+02 5.42D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 1.92D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 7.63D-04 2.76D-03. 49 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.08D-07 4.53D-05. 7 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 8.66D-12 5.51D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 7.77D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.007 -8.461 106.807 -0.004 -0.006 52.890 454.507 -49.731 229.308 -0.029 -0.015 79.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT663.200S 2017-04-20T19:45:20.000+02:00 -18.80215 -18.77933 -14.10722 -14.07832 -9.97384 -9.96058 -9.95923 -9.93962 -9.92432 -9.92040 -9.91601 -9.91454 -1.03955 -0.97811 -0.88951 -0.78485 -0.70397 -0.69978 -0.68112 -0.65038 -0.58531 -0.56558 -0.52215 -0.49563 -0.46945 -0.45631 -0.43587 -0.42655 -0.42118 -0.41496 -0.39439 -0.38186 -0.37313 -0.36910 -0.35616 -0.34997 -0.33050 -0.31944 -0.30455 -0.28961 -0.25075 -0.23909 -0.18927 -0.18916 -0.10080 -0.05010 -0.02136 0.03569 0.06622 0.07863 0.08859 0.09682 0.09828 0.10660 0.13345 0.14037 0.14578 0.15911 0.16415 0.16667 0.17851 0.18609 0.19305 0.21030 0.21954 0.22327 0.22532 0.24326 0.27700 0.28002 0.28210 0.28549 0.29782 0.32282 0.32592 0.35004 0.35165 0.35887 0.37362 0.38569 0.39216 0.39362 0.40843 0.41505 0.42217 0.42619 0.44791 0.48017 0.48102 0.49295 0.51859 0.54126 0.57212 0.60054 0.61346 0.63336 0.63720 0.64693 0.68113 0.70810 0.71390 0.75586 0.77503 0.79131 0.85104 0.88200 0.90446 0.93006 0.93536 0.96041 1.00080 1.02345 1.03096 1.03523 1.06007 1.06479 1.08958 1.10975 1.14066 1.18202 1.20330 1.24022 1.29889 1.31998 1.45766 1.49049 1.65470 1.78369 22.25605 22.50328 22.53443 22.53797 22.56321 22.61461 22.70466 22.76609 31.32538 31.49558 41.49892 41.54972 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 N C C C C C C C C H H H H H H H H H H -0.259566 -0.280639 -0.154004 0.046730 0.412439 -0.341330 -0.329743 0.326640 -0.354499 -0.334073 -0.678422 -0.536926 0.241179 0.284309 0.242703 0.255267 0.244203 0.279819 0.244204 0.221680 0.221678 0.248351 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.259566 -0.280639 -0.154004 0.046730 0.412439 -0.100151 -0.045434 0.326640 -0.111797 -0.078806 0.089804 0.154783 0.00000 -1.63363056e+00 1.66384533e+00 4.33288342e-04 2.02006690e+02 -8.46131177e+00 1.06807376e+02 -3.71742713e-03 -5.86627899e-03 5.28901825e+01 -13.8949 -8.2776 -7.3397 -0.0008 -0.0007 -0.0001 21.2626 64.4340 117.7207 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 21.1533 64.3618 117.7062 149.8490 191.8404 199.0459 235.1947 241.8734 320.4617 341.5325 382.1223 409.2409 415.1136 421.7912 494.5499 526.8952 595.2379 628.8659 723.8488 757.6682 799.1908 799.6701 843.0521 867.7013 922.4632 981.9361 986.1085 994.8221 1050.4068 1103.0503 1111.3934 1115.8915 1156.0654 1167.8760 1185.4997 1234.3986 1295.2509 1307.4779 1347.4482 1390.1079 1407.6052 1435.2003 1436.8559 1465.2214 1471.3019 1474.0303 1486.8292 1501.0098 1582.7635 1626.3755 2957.3953 2987.9252 3043.8603 3082.8277 3098.7943 3128.8475 3153.8754 3163.8963 3174.4494 3195.8603 3.8605 3.4915 4.4366 4.9041 1.6523 1.2504 4.1787 1.6415 4.3195 6.2734 4.7004 5.1293 3.2344 5.0807 3.9254 2.4266 6.0179 7.0148 3.7363 5.1748 6.0625 1.3352 1.5462 3.6355 1.3669 1.3315 8.1642 2.9883 4.5906 1.3213 1.2616 1.4010 1.3405 1.5787 1.3874 2.8472 2.8912 1.5749 6.2427 5.2530 1.2986 1.5004 2.1782 1.0500 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