Gaussian 09 GINC-KIMIK2025 CBGUSER 000220945 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 110.09230000000001 0 1 AuxInfo=1/0/N:4,5,6,9,7,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:22NCC3CCCC3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s1;s7s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29555.inp" -scrdir="/scratch/" chk=000220945.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 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 1 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 3 8 19 3 4 5 6 7 10 11 12 13 14 15 16 17 18 9 20 9 21 22 1.4005 1.4025 0.9998 1.5118 1.5412 1.5412 1.5417 1.3992 1.0939 1.0959 1.0953 1.0959 1.0939 1.0953 1.0968 1.0942 1.0942 1.4248 1.0695 1.3931 1.0717 1.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 3 3 8 3 3 3 4 4 5 1 1 2 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 3 3 9 1 1 9 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 8 19 19 4 5 6 5 6 6 2 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 20 20 9 21 21 8 22 22 109.0995 125.732 125.1685 108.3351 108.3341 111.9469 110.0411 109.0846 109.0854 124.3229 107.3631 128.3141 111.5122 111.3531 111.312 107.5508 107.892 107.0052 111.3525 111.5123 111.3124 107.5511 107.005 107.892 110.576 111.8974 111.8983 106.6859 106.6853 108.8293 108.0121 126.3989 125.589 107.7263 122.4509 129.8228 107.799 125.6357 126.5654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 8 19 19 3 3 19 19 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 3 3 20 20 1 1 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 3 3 3 3 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 2 7 2 7 9 21 9 21 1 7 1 7 1 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 20 9 20 8 22 8 22 7 22 7 22 -179.9983 -0.0002 0.0026 -179.9993 -0.0001 179.9998 179.9991 -0.001 -120.3451 59.6572 120.3046 -59.693 -0.0204 179.9819 -179.6512 -59.511 59.8022 -61.3811 58.7591 178.0723 58.2559 178.3961 -62.2907 59.5061 179.6463 -59.8069 -58.7646 61.3756 -178.0775 -178.4012 -58.2609 62.2859 -179.9944 -61.2159 61.2272 -60.1075 58.671 -178.8859 60.1194 178.8979 -58.659 0.0003 -179.9989 179.9983 -0.0009 -0.0004 180.0 179.9989 -0.0008 0.0003 179.9999 -179.9996 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 132 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= 3240 NPrTT= 16159 LenC2= 3178 LenP2D= 11582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.98D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00241 0.00610 0.01287 0.01672 0.01787 0.01879 0.01941 0.01963 0.02037 0.04881 0.05110 0.05259 0.05417 0.05460 0.05466 0.05477 0.05499 0.05565 0.13638 0.14918 0.15128 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16221 0.22165 0.24108 0.26178 0.28048 0.28413 0.29141 0.32634 0.34055 0.34135 0.34193 0.34205 0.34276 0.34335 0.34371 0.34422 0.34881 0.37115 0.37240 0.37737 0.38497 0.40879 0.44468 0.45276 0.47208 0.48578 RFO step: Lambda=-6.58068083D-06. 1 2 3 0.00171875 0.00000194 0.00000000 0.00000176 0.00000053 0.00000053 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 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.64622 2.64193 1.92430 2.88869 2.94183 2.94184 2.93560 2.65727 2.09265 2.08798 2.08913 2.08798 2.09265 2.08913 2.08825 2.09313 2.09314 2.72102 2.06005 2.64656 2.05660 2.05911 1.92718 2.17410 2.18191 1.90750 1.90751 1.94133 1.90529 1.90093 1.90095 2.15195 1.86025 2.27098 1.93044 1.93548 1.93569 1.88731 1.89345 1.87974 1.93546 1.93046 1.93570 1.88731 1.87974 1.89345 1.91709 1.94962 1.94962 1.87180 1.87178 1.90067 1.88806 2.19276 2.20236 1.87423 2.12372 2.28523 1.87505 2.21114 2.19700 -3.14154 -0.00001 0.00008 -3.14157 0.00000 -3.14158 3.14156 -0.00002 -2.09992 1.04176 2.09918 -1.04233 -0.00038 3.14130 -3.11403 -1.02024 1.06750 -1.02857 1.06522 -3.13023 1.04504 3.13884 -1.05661 1.02030 3.11409 -1.06744 -1.06516 1.02863 3.13029 -3.13877 -1.04498 1.05668 -3.14154 -1.06681 1.06694 -1.03812 1.03660 -3.11283 1.03822 3.11294 -1.03649 0.00002 -3.14158 3.14154 -0.00006 -0.00002 3.14158 3.14158 -0.00001 0.00001 -3.14158 3.14159 -0.00001 0.00027 -0.00019 -0.00055 0.00009 0.00035 0.00035 -0.00025 -0.00035 -0.00020 -0.00030 -0.00022 -0.00029 -0.00020 -0.00022 -0.00014 -0.00021 -0.00021 -0.00004 -0.00035 -0.00041 -0.00015 -0.00037 0.00054 -0.00041 -0.00012 0.00004 0.00004 0.00010 -0.00003 -0.00007 -0.00007 0.00025 -0.00063 0.00037 0.00002 -0.00017 -0.00003 0.00009 0.00002 0.00008 -0.00017 0.00002 -0.00003 0.00009 0.00008 0.00002 -0.00006 -0.00007 -0.00007 0.00005 0.00005 0.00011 0.00032 -0.00034 0.00002 -0.00037 0.00018 0.00018 0.00014 0.00017 -0.00031 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 0.00002 -0.00001 0.00006 0.00007 0.00004 -0.00010 -0.00008 -0.00011 -0.00002 0.00000 0.00001 -0.00007 -0.00006 -0.00004 0.00008 0.00010 0.00011 0.00000 -0.00002 0.00002 0.00006 0.00004 0.00008 -0.00006 -0.00008 -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 0.00006 0.00049 -0.00014 0.00052 -0.00007 -0.00007 -0.00037 -0.00021 -0.00002 -0.00007 -0.00005 -0.00007 -0.00002 -0.00005 0.00000 -0.00009 -0.00009 0.00026 -0.00014 -0.00040 0.00005 -0.00003 0.00053 -0.00006 -0.00047 0.00026 0.00025 -0.00029 0.00026 -0.00024 -0.00024 0.00077 -0.00048 -0.00029 0.00069 0.00026 0.00007 -0.00036 -0.00032 -0.00040 0.00026 0.00069 0.00007 -0.00036 -0.00040 -0.00032 0.00023 0.00007 0.00007 -0.00015 -0.00015 -0.00009 0.00023 0.00006 -0.00030 -0.00051 0.00079 -0.00028 0.00023 -0.00033 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00031 -0.00031 -0.00031 0.00000 0.00000 -0.00257 -0.00239 -0.00267 -0.00194 -0.00176 -0.00205 -0.00222 -0.00204 -0.00232 0.00238 0.00255 0.00266 0.00175 0.00193 0.00204 0.00203 0.00221 0.00231 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 -0.00120 -0.00080 -0.00064 0.00120 0.00120 -0.00017 -0.00033 -0.00049 -0.00066 -0.00051 -0.00065 -0.00049 -0.00051 -0.00036 -0.00041 -0.00040 -0.00058 -0.00061 -0.00009 -0.00044 -0.00085 0.00129 -0.00182 0.00053 0.00048 0.00049 0.00191 -0.00148 -0.00073 -0.00073 -0.00039 -0.00145 0.00184 -0.00099 -0.00144 -0.00038 0.00126 0.00076 0.00092 -0.00144 -0.00099 -0.00038 0.00126 0.00092 0.00076 -0.00088 -0.00041 -0.00041 0.00038 0.00037 0.00103 0.00078 -0.00171 0.00093 -0.00065 -0.00060 0.00126 0.00003 0.00169 -0.00173 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00060 -0.00060 0.00062 0.00061 0.00000 0.00000 0.00075 0.00074 0.00070 0.00074 0.00073 0.00070 -0.00143 -0.00145 -0.00148 -0.00070 -0.00072 -0.00067 -0.00070 -0.00071 -0.00067 0.00148 0.00146 0.00151 0.00003 -0.00034 0.00040 0.00135 0.00098 0.00172 -0.00129 -0.00166 -0.00092 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00052 -0.00071 -0.00094 -0.00013 0.00113 0.00113 -0.00053 -0.00054 -0.00050 -0.00073 -0.00056 -0.00073 -0.00050 -0.00056 -0.00036 -0.00050 -0.00050 -0.00032 -0.00074 -0.00050 -0.00040 -0.00087 0.00182 -0.00187 0.00005 0.00074 0.00074 0.00162 -0.00122 -0.00098 -0.00097 0.00038 -0.00193 0.00155 -0.00030 -0.00118 -0.00030 0.00090 0.00044 0.00052 -0.00118 -0.00030 -0.00030 0.00090 0.00052 0.00044 -0.00065 -0.00035 -0.00035 0.00023 0.00023 0.00094 0.00101 -0.00165 0.00064 -0.00117 0.00019 0.00098 0.00026 0.00137 -0.00163 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00029 -0.00029 0.00030 0.00030 0.00000 0.00000 -0.00181 -0.00165 -0.00197 -0.00120 -0.00103 -0.00135 -0.00365 -0.00349 -0.00380 0.00167 0.00183 0.00199 0.00106 0.00122 0.00137 0.00351 0.00367 0.00383 0.00003 -0.00033 0.00039 0.00133 0.00097 0.00169 -0.00127 -0.00163 -0.00091 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 2.64674 2.64122 1.92336 2.88856 2.94296 2.94297 2.93506 2.65673 2.09215 2.08725 2.08857 2.08726 2.09215 2.08857 2.08789 2.09264 2.09264 2.72070 2.05931 2.64606 2.05621 2.05823 1.92900 2.17222 2.18196 1.90824 1.90825 1.94295 1.90408 1.89996 1.89997 2.15233 1.85833 2.27253 1.93015 1.93430 1.93539 1.88822 1.89389 1.88026 1.93428 1.93016 1.93540 1.88821 1.88026 1.89389 1.91644 1.94927 1.94927 1.87203 1.87201 1.90161 1.88908 2.19111 2.20300 1.87306 2.12392 2.28621 1.87531 2.21251 2.19537 -3.14154 -0.00001 0.00009 -3.14156 0.00002 -3.14157 3.14157 -0.00002 -2.10021 1.04146 2.09948 -1.04203 -0.00037 3.14130 -3.11585 -1.02189 1.06554 -1.02977 1.06419 -3.13158 1.04139 3.13535 -1.06041 1.02197 3.11592 -1.06545 -1.06410 1.02985 3.13167 -3.13526 -1.04130 1.06051 -3.14151 -1.06714 1.06733 -1.03679 1.03758 -3.11114 1.03695 3.11131 -1.03740 -0.00001 -3.14159 3.14152 -0.00006 0.00002 3.14159 -3.14159 -0.00002 -0.00002 3.14159 3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000626 0.000178 0.005683 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.621343e-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 1 2 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 3 8 19 3 4 5 6 7 10 11 12 13 14 15 16 17 18 9 20 9 21 22 1.4003 1.398 1.0183 1.5286 1.5567 1.5568 1.5535 1.4062 1.1074 1.1049 1.1055 1.1049 1.1074 1.1055 1.1051 1.1076 1.1076 1.4399 1.0901 1.4005 1.0883 1.0896 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004 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 A38 A39 3 3 8 3 3 3 4 4 5 1 1 2 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 3 3 9 1 1 9 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 8 19 19 4 5 6 5 6 6 2 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 20 20 9 21 21 8 22 22 110.4193 124.5665 125.0141 109.2919 109.2923 111.2302 109.1653 108.9155 108.9162 123.2979 106.5847 130.1173 110.6063 110.8947 110.907 108.135 108.4869 107.7012 110.8937 110.607 110.9077 108.1349 107.701 108.4866 109.841 111.7049 111.7051 107.2463 107.2453 108.9004 108.1781 125.6359 126.186 107.3855 121.6804 130.934 107.4323 126.689 125.8787 -DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0004|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 19 19 3 3 19 19 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 3 3 20 20 1 1 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 3 3 3 3 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 2 7 2 7 9 21 9 21 1 7 1 7 1 7 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 20 9 20 8 22 8 22 7 22 7 -179.9968 -0.0005 0.0048 -179.9988 0.0 -179.9992 179.9983 -0.0009 -120.3163 59.6883 120.2742 -59.7212 -0.0217 179.983 -178.4209 -58.4553 61.1634 -58.933 61.0326 -179.3487 59.8766 179.8421 -60.5392 58.4586 178.424 -61.1597 -61.0291 58.9363 179.3526 -179.8381 -59.8727 60.5435 -179.9968 -61.1238 61.1314 -59.4799 59.3931 -178.3517 59.4854 178.3584 -59.3864 0.0009 -179.9994 179.9968 -0.0034 -0.0009 179.9991 -180.0007 -0.0007 0.0006 180.0006 179.9996 -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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15917 0.83113 0.83240 0.72669 0.98694 1.00193 1.12843 0.12562 0.15999 0.46534 1.17433 0.81400 0.72749 0.48137 0.85728 0.86540 0.86850 0.04576 -0.03282 0.00287 1.17437 0.81407 0.75394 0.34124 0.89812 0.82578 0.84593 -0.16879 -0.09501 0.22332 1.17425 0.81424 0.72830 0.68822 0.91796 0.91357 0.88295 0.20555 0.21790 0.16456 1.17425 0.81424 0.72830 0.68822 0.91795 0.91350 0.88302 0.20554 0.21778 0.16469 1.17423 0.81424 0.72466 0.70774 0.91954 0.87924 0.92308 0.25941 0.15107 0.21657 1.17427 0.81421 0.74401 0.51847 0.89326 0.93616 0.83224 0.04025 0.21583 0.27898 1.17433 0.81432 0.75409 0.43771 0.81463 0.93169 0.86165 0.07918 0.12693 0.27830 1.17434 0.81424 0.75135 0.47856 0.92701 0.90281 0.80976 0.12187 0.03450 0.27601 0.51622 0.27760 0.51556 0.26082 0.51478 0.26183 0.51555 0.26081 0.51622 0.27760 0.51479 0.26184 0.51337 0.25715 0.51612 0.26924 0.51612 0.26926 0.50478 0.18201 0.52437 0.22159 0.52051 0.22815 0.52245 0.23073 -1.1586 1.6628 -0.0015 2.0266 -54.4018 -49.6151 -59.6483 1.3425 -0.0022 -0.0096 0.1533 4.9399 -5.0932 1.3425 -0.0022 -0.0096 26.2635 4.5327 -0.0173 15.2228 2.0607 -0.0078 1.1352 1.8489 -0.0077 -0.0136 -1037.9032 -354.0653 -241.8748 0.6861 0.0266 9.3338 0.0246 0.0501 0.0851 -237.7332 -245.4382 -109.5170 -0.0074 0.0026 -1.8853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:4,5,6,9,7,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:22NCC3CCCC3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s1;s7s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.578351 0.000000 1.400318 1.528626 0.000000 3.629146 1.556747 2.516459 0.000000 3.628857 1.556755 2.516471 2.537355 0.000000 2.873360 1.553450 2.543560 2.530728 2.530746 0.000000 2.249948 2.661594 1.406165 3.227551 3.227805 3.917993 0.000000 1.398048 3.759674 2.298146 4.647346 4.647147 4.263706 2.289753 0.000000 2.255219 3.808421 2.305199 4.473147 4.473204 4.766056 1.439903 1.400499 0.000000 4.558889 2.205267 3.486521 1.107383 2.775462 2.776315 4.262057 5.674843 5.545612 0.000000 4.037652 2.207084 2.760442 1.104912 2.796150 3.504730 2.964136 4.800925 4.298871 1.791315 0.000000 3.586950 2.207699 2.782841 1.105520 3.511254 2.785593 3.508537 4.548084 4.521671 1.795786 1.784882 0.000000 4.037410 2.207081 2.760469 2.796110 1.104914 3.504739 2.964441 4.800758 4.298962 3.137801 2.600152 3.816720 0.000000 4.558652 2.205284 3.486538 2.775504 1.107383 2.776317 4.262269 5.674678 5.545669 2.552661 3.137904 3.794555 1.791316 0.000000 3.586428 2.207714 2.782834 3.511258 1.105521 2.785661 3.508893 4.547700 4.521720 3.794539 3.816741 4.377292 1.784883 1.795784 0.000000 3.972574 2.190810 3.497653 2.759491 2.759557 1.105055 4.801964 5.357132 5.779560 2.543791 3.778399 3.122137 3.778431 2.543846 3.122290 0.000000 2.827458 2.216476 2.829574 2.788247 3.513907 1.107638 4.186222 4.172429 4.841881 3.130994 3.810852 2.585316 4.382810 3.795235 3.817531 1.781514 0.000000 2.827286 2.216479 2.829637 3.513893 2.788215 1.107640 4.186416 4.172367 4.841997 3.795197 4.382810 3.817501 3.810846 3.130895 2.585337 1.781504 1.802374 0.000000 1.018296 2.851284 2.148456 3.956885 3.956442 2.564133 3.231276 2.150618 3.236500 4.742494 4.586590 3.827672 4.586220 4.742108 3.826883 3.647288 2.344238 2.343809 0.000000 3.304956 3.039492 2.225293 3.275409 3.275934 4.501471 1.090132 3.343084 2.261685 4.219382 2.666288 3.725726 2.666960 4.219822 3.726469 5.227051 4.877759 4.878046 4.253117 0.000000 2.176484 4.716089 3.324649 5.624937 5.624646 4.989879 3.361363 1.088307 2.267830 6.632824 5.841232 5.423777 5.840978 6.632570 5.423228 6.094856 4.772544 4.772403 2.555544 4.390946 0.000000 3.309293 4.828698 3.358857 5.379310 5.379434 5.849531 2.266151 2.222030 1.089632 6.457429 5.052260 5.414776 5.052426 6.457546 5.414935 6.850560 5.915796 5.915955 4.257273 2.734557 2.752818 0.000000 2.9670771 1.1751542 1.0374009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 MxSgAt= 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 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= 3240 NPrTT= 16159 LenC2= 3173 LenP2D= 11553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -366.635573525817 -366.707981243398 -0.072407717581 -366.863660466763 -0.155679223366 -366.869645126679 -0.005984659916 -366.883901860292 -0.014256733613 -366.884054013085 -0.000152152793 -366.884058373923 -0.000004360837 -366.884060415212 -0.000002041289 -366.884075294461 -0.000014879249 -366.884075349969 -0.000000055508 -366.884075479085 -0.000000129116 -366.884075521156 -0.000000042071 -366.884075529195 -0.000000008039 -366.884075529354 -0.000000000160 -366.884075529370 -0.000000000016 -366.884075529370 0.000000000000 -366.884075529 16 3.652697762078e+02 -1.761860893328e+03 5.746331559151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24079379. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.55837494e-01 6.54187689e-01 -5.92387829e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010927947 -0.021788917 0.000018512 -0.000785845 0.002773313 -0.000003352 -0.000043982 0.002771002 0.000002087 -0.001117384 -0.002884677 0.002697069 -0.001121423 -0.002888651 -0.002693782 -0.001611929 -0.001054704 0.000003694 0.000449337 0.009622625 -0.000009919 -0.005969859 -0.000351442 0.000001038 -0.001751829 0.004324003 -0.000005265 -0.008933289 0.000357193 -0.000804922 0.002302875 -0.005195805 -0.000807704 0.002596137 0.003806495 0.004799794 0.002302842 -0.005195023 0.000814444 -0.008933266 0.000357329 0.000804583 0.002595434 0.003800856 -0.004806293 -0.005389569 -0.001605222 0.000001402 0.003176813 0.004088405 0.006882141 0.003175551 0.004079359 -0.006889754 -0.006433527 0.014883551 -0.000013143 -0.005538881 -0.013251612 0.000014171 0.007773032 0.009317750 -0.000009434 0.012330814 -0.005965826 0.000004633 0.021788917 0.005637516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -366.886999928326 -366.887170260925 -0.000170332600 -366.887168950262 0.000001310664 -366.887170922574 -0.000001972312 -366.887137324435 0.000033598140 -366.887137435323 -0.000000110889 -366.887137453056 -0.000000017732 -366.887137509806 -0.000000056751 -366.887137513410 -0.000000003604 -366.887137513488 -0.000000000078 -366.887137513497 -0.000000000009 -366.887137513494 0.000000000002 -366.887137513 12 3.648962065682e+02 -1.754516256334e+03 5.711856716408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24078437. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 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 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 -14.031057 -9.922361 -9.914897 -9.908450 -9.890900 -9.879415 -9.879406 -9.875970 -9.871450 -0.880650 -0.739891 -0.690058 -0.634394 -0.618359 -0.610902 -0.528242 -0.515126 -0.497260 -0.442053 -0.393658 -0.392735 -0.384792 -0.371625 -0.350655 -0.350332 -0.329991 -0.328218 -0.322477 -0.317918 -0.290514 -0.287767 -0.283764 -0.201563 -0.167790 0.011633 0.047737 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0.00004 -1.09077 -0.25803 -1.16667 0.00111 0.00192 -1.26511 -2.17495 2.30746 0.00063 -0.65147 0.69050 3.11860 0.60797 -0.03088 -0.01406 -0.02420 -0.01493 0.00000 -0.01930 -0.05878 -0.07513 0.04923 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15918 0.83112 0.83222 0.73225 0.98735 0.99659 1.12617 0.11983 0.16935 0.46435 1.17438 0.81401 0.72561 0.50292 0.84773 0.85824 0.86214 0.05405 -0.02660 0.01109 1.17438 0.81410 0.75361 0.35058 0.89331 0.82202 0.84585 -0.16938 -0.10318 0.22350 1.17429 0.81426 0.72689 0.69683 0.90837 0.90846 0.87678 0.20121 0.21713 0.16475 1.17429 0.81426 0.72689 0.69683 0.90836 0.90839 0.87685 0.20120 0.21700 0.16488 1.17427 0.81426 0.72313 0.71730 0.91517 0.87175 0.91474 0.26097 0.14878 0.21537 1.17431 0.81423 0.74234 0.53847 0.88376 0.92743 0.82928 0.04139 0.21134 0.28262 1.17435 0.81434 0.75399 0.44341 0.80795 0.93176 0.85902 0.07265 0.12681 0.27725 1.17437 0.81427 0.75025 0.48850 0.91812 0.89329 0.80970 0.12145 0.03000 0.27928 0.51091 0.28804 0.51173 0.26781 0.51081 0.27043 0.51173 0.26780 0.51091 0.28804 0.51081 0.27043 0.51007 0.26332 0.51097 0.27854 0.51097 0.27857 0.49672 0.18578 0.51537 0.24372 0.51335 0.24357 0.51404 0.24924 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 N C C C C C C C C H H H H H H H H H H H H H -0.418400 0.176433 0.395193 -0.688971 -0.688963 -0.755725 -0.445165 -0.261540 -0.279224 0.201054 0.220464 0.218768 0.220473 0.201056 0.218761 0.226614 0.210495 0.210458 0.317499 0.240911 0.243082 0.236727 0.00000 -4.80809185e-01 6.74138563e-01 -5.94239294e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2221 1.7135 -0.0015 2.1047 -54.4622 -49.8324 -59.9535 1.4698 -0.0022 -0.0096 0.2872 4.9170 -5.2042 1.4698 -0.0022 -0.0096 25.3384 5.1291 -0.0185 14.9917 2.5251 -0.0086 0.8365 2.4200 -0.0069 -0.0138 -1060.9623 -360.0349 -244.4294 -1.5696 0.0315 8.4686 0.0257 0.0543 0.0872 -243.2419 -252.1039 -111.0139 -0.0082 0.0024 -2.8671 0 -366.8871375 5.493E-9 2.937E-4 0.2135215,3.6556428,-3.8691643,1.0927535,-0.0016456,-0.0071173 C01 [X(C8H13N1)] -0.4808092 0.6741386 -0.0005942 @ 0.000737816 -0.000091044 -0.000000693 0.000758952 0.000558417 -0.000000924 -0.000903526 -0.000561629 0.000000444 -0.000478780 -0.000354902 0.000542960 -0.000478372 -0.000354909 -0.000542724 -0.000148126 0.000092053 0.000000237 0.000342343 0.000412890 0.000000770 0.000434860 0.000208699 0.000000770 -0.000214690 -0.000138532 -0.000001313 0.000195611 0.000052705 0.000004659 -0.000021470 0.000300557 -0.000107315 -0.000039149 -0.000082876 -0.000208038 -0.000021511 0.000300391 0.000107151 0.000195504 0.000052557 -0.000004571 -0.000039164 -0.000082847 0.000208446 0.000134864 -0.000053158 -0.000000042 -0.000073504 -0.000182580 -0.000124198 -0.000073945 -0.000182233 0.000124164 0.000054059 -0.000568888 0.000000626 -0.000075480 0.000380289 -0.000000109 -0.000105872 -0.000099869 0.000000314 -0.000180424 0.000394910 -0.000000614 110.09230000000001 AuxInfo=1/0/N:4,5,6,9,7,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:22NCC3CCCC3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s1;s7s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000220945 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:4,5,6,9,7,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:22NCC3CCCC3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s1;s7s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26591.inp" -scrdir="/scratch/" chk=000220945-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 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| 0.000988 0.000302 0.011917 0.004327 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.305198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.5472635894 116 268 116 34 34 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 0 110.09230000000001 AuxInfo=1/0/N:4,5,6,9,7,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:22NCC3CCCC3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s1;s7s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.578351 0.000000 1.400317 1.528627 0.000000 3.629146 1.556747 2.516459 0.000000 3.628856 1.556754 2.516470 2.537355 0.000000 2.873360 1.553450 2.543560 2.530727 2.530745 0.000000 2.249948 2.661595 1.406165 3.227551 3.227805 3.917993 0.000000 1.398048 3.759674 2.298146 4.647346 4.647146 4.263706 2.289753 0.000000 2.255219 3.808421 2.305199 4.473147 4.473204 4.766056 1.439902 1.400499 0.000000 4.558889 2.205267 3.486521 1.107383 2.775462 2.776315 4.262057 5.674843 5.545612 0.000000 4.037652 2.207084 2.760442 1.104911 2.796150 3.504729 2.964137 4.800925 4.298872 1.791314 0.000000 3.586950 2.207698 2.782841 1.105520 3.511253 2.785593 3.508537 4.548084 4.521671 1.795786 1.784882 0.000000 4.037410 2.207081 2.760469 2.796110 1.104914 3.504739 2.964441 4.800758 4.298962 3.137801 2.600153 3.816720 0.000000 4.558652 2.205284 3.486538 2.775504 1.107384 2.776317 4.262270 5.674678 5.545670 2.552661 3.137905 3.794555 1.791317 0.000000 3.586428 2.207714 2.782833 3.511257 1.105520 2.785661 3.508893 4.547700 4.521720 3.794539 3.816740 4.377291 1.784883 1.795784 0.000000 3.972574 2.190811 3.497654 2.759492 2.759557 1.105055 4.801965 5.357133 5.779561 2.543792 3.778399 3.122137 3.778432 2.543846 3.122290 0.000000 2.827457 2.216475 2.829573 2.788247 3.513907 1.107639 4.186222 4.172429 4.841881 3.130995 3.810852 2.585316 4.382810 3.795235 3.817531 1.781514 0.000000 2.827287 2.216478 2.829637 3.513892 2.788214 1.107640 4.186416 4.172367 4.841997 3.795197 4.382809 3.817501 3.810846 3.130894 2.585337 1.781503 1.802373 0.000000 1.018295 2.851284 2.148455 3.956884 3.956441 2.564133 3.231275 2.150618 3.236500 4.742494 4.586590 3.827672 4.586220 4.742108 3.826883 3.647288 2.344237 2.343810 0.000000 3.304956 3.039493 2.225294 3.275409 3.275934 4.501472 1.090133 3.343085 2.261685 4.219383 2.666289 3.725727 2.666960 4.219824 3.726469 5.227052 4.877759 4.878047 4.253117 0.000000 2.176484 4.716089 3.324649 5.624936 5.624645 4.989879 3.361362 1.088307 2.267830 6.632824 5.841232 5.423777 5.840978 6.632570 5.423228 6.094857 4.772543 4.772404 2.555544 4.390946 0.000000 3.309294 4.828698 3.358858 5.379310 5.379433 5.849531 2.266150 2.222030 1.089632 6.457429 5.052261 5.414777 5.052426 6.457547 5.414934 6.850561 5.915796 5.915955 4.257273 2.734556 2.752818 0.000000 C8H13N 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 0 110.09230000000001 AuxInfo=1/0/N:4,5,6,9,7,8,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3/rA:22NCC3CCCC3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s1;s7s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9670780 1.1751543 1.0374009 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= 3240 NPrTT= 16159 LenC2= 3173 LenP2D= 11553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.08D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -366.650862268890 -366.718465776335 -0.067603507445 -366.867935588338 -0.149469812003 -366.873358143705 -0.005422555367 -366.886979968306 -0.013621824601 -366.887119062287 -0.000139093980 -366.887123657581 -0.000004595295 -366.887126265809 -0.000002608227 -366.887137515296 -0.000011249488 -366.887137558289 -0.000000042993 -366.887137699478 -0.000000141188 -366.887137737179 -0.000000037701 -366.887137745565 -0.000000008386 -366.887137745722 -0.000000000157 -366.887137745738 -0.000000000016 -366.887137745739 -0.000000000001 -366.887137746 16 3.648962076908e+02 -1.754516311680e+03 5.711857026540e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24078633. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24080081. 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= 6786 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= 4.04D-15 1.45D-09 XBig12= 1.43D+02 8.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.04D-15 1.45D-09 XBig12= 2.77D+01 1.58D+00. 66 vectors produced by pass 2 Test12= 4.04D-15 1.45D-09 XBig12= 1.01D-01 4.58D-02. 66 vectors produced by pass 3 Test12= 4.04D-15 1.45D-09 XBig12= 1.95D-05 5.67D-04. 29 vectors produced by pass 4 Test12= 4.04D-15 1.45D-09 XBig12= 2.28D-09 6.80D-06. 3 vectors produced by pass 5 Test12= 4.04D-15 1.45D-09 XBig12= 1.94D-13 6.86D-08. 1 vectors produced by pass 6 Test12= 4.04D-15 1.45D-09 XBig12= 1.25D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.555 -0.996 90.367 0.000 0.000 64.540 179.033 -2.183 169.127 -0.001 0.001 97.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT600.200S Tue Dec 5 06:19:29 2017 -14.03106 -9.92236 -9.91490 -9.90845 -9.89090 -9.87941 -9.87941 -9.87597 -9.87145 -0.88065 -0.73989 -0.69006 -0.63439 -0.61836 -0.61090 -0.52824 -0.51513 -0.49726 -0.44205 -0.39366 -0.39273 -0.38479 -0.37162 -0.35065 -0.35033 -0.32999 -0.32822 -0.32248 -0.31792 -0.29051 -0.28777 -0.28376 -0.20156 -0.16779 0.01163 0.04774 0.05386 0.08673 0.11297 0.11985 0.12362 0.12957 0.13252 0.14534 0.15489 0.16025 0.16911 0.17487 0.18314 0.19856 0.20239 0.20887 0.21225 0.21452 0.23856 0.25449 0.26888 0.28383 0.28896 0.30152 0.30418 0.32331 0.34586 0.35667 0.37238 0.38008 0.38152 0.38825 0.40085 0.40960 0.41620 0.43486 0.45486 0.46334 0.47518 0.48861 0.52701 0.56307 0.57439 0.60344 0.62348 0.64453 0.67856 0.74299 0.79606 0.85146 0.86869 0.88764 0.92559 0.95428 0.96174 0.98918 1.05001 1.08050 1.08834 1.10204 1.12317 1.13458 1.14632 1.16309 1.17772 1.21466 1.26301 1.27202 1.36011 1.43002 1.45680 22.40077 22.49203 22.57686 22.63234 22.63367 22.64999 22.70585 22.75589 31.49258 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 N C C C C C C C C H H H H H H H H H H H H H -0.418424 0.176398 0.395233 -0.688953 -0.688943 -0.755710 -0.445201 -0.261532 -0.279221 0.201051 0.220460 0.218766 0.220469 0.201052 0.218760 0.226608 0.210495 0.210458 0.317507 0.240916 0.243082 0.236730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.100917 0.176398 0.395233 -0.048675 -0.048662 -0.108150 -0.204286 -0.018451 -0.042491 0.00000 4.68921647e-01 6.82475238e-01 -8.53665385e-06 1.10555485e+02 -9.96036734e-01 9.03665541e+01 -5.22664332e-05 2.39335440e-04 6.45403723e+01 -18.3157 -5.0092 -0.0008 -0.0007 -0.0004 7.5605 23.0861 137.4833 201.9061 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 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