Gaussian 09 GINC-KIMIK2063 CBGUSER 000253288 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 150.1164 0 1 AuxInfo=1/0/N:9,6,12,11,4,10,8,5,7,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2CC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6;s7;s8;s10s11;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30934.inp" -scrdir="/scratch/" chk=000253288.chk nprocshared=4 mem=3GB #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 000253288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 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 2 2 2 0 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 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 R23 R24 1 1 1 2 2 3 4 4 4 4 6 6 6 7 8 8 9 9 9 10 10 11 11 12 5 7 8 3 5 7 5 6 13 14 9 15 16 10 11 17 18 19 20 12 21 12 22 23 1.4198 1.4415 1.402 1.3401 1.3638 1.3683 1.4819 1.538 1.1165 1.1098 1.5248 1.1068 1.1103 1.4302 1.3666 1.0919 1.0971 1.0956 1.0969 1.3642 1.0916 1.4405 1.0902 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 5 5 7 3 2 5 5 5 6 6 13 1 1 2 4 4 4 9 9 15 1 1 3 1 1 11 6 6 6 18 18 19 7 7 12 8 8 12 10 10 11 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 5 7 6 13 14 13 14 14 2 4 4 9 15 16 15 16 16 3 10 10 11 17 17 18 19 20 19 20 20 12 21 21 12 22 22 11 23 23 105.107 133.4208 121.4722 110.8784 108.9983 111.5753 108.7936 110.6158 109.5707 110.7197 105.357 107.3928 125.0824 127.5246 111.3592 110.2845 109.2979 110.09 109.9442 105.7081 107.6236 118.6254 133.751 118.3242 117.2767 124.3992 111.6696 112.0565 111.0402 107.3981 107.0492 107.3677 118.9726 117.5618 123.4656 121.4144 120.3436 118.2419 121.1912 120.9996 117.8091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 7 7 8 8 5 5 8 8 5 5 7 7 5 3 3 2 2 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 3 3 1 1 17 17 7 7 21 21 8 8 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 3 5 5 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 4 2 4 3 10 3 10 11 17 11 17 7 1 4 1 10 1 2 1 2 1 2 9 15 16 9 15 16 9 15 16 18 19 20 18 19 20 18 19 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 0.0214 -179.827 179.9585 0.1102 -0.0421 179.9864 -179.9887 0.0399 -179.963 0.0678 -0.0341 179.9967 -0.0354 0.0075 179.8511 0.048 -179.9867 76.1232 -103.6944 -162.8754 17.3071 -47.604 132.5784 -179.223 -56.6919 59.1086 60.2296 -177.2393 -61.4389 -55.5546 66.9765 -177.223 -60.003 60.5373 -179.4005 177.3541 -62.1057 57.9565 61.2892 -178.1706 -58.1084 -0.0359 179.967 -179.9982 0.0047 0.0245 -179.977 179.9914 -0.0101 0.0274 -179.9827 -179.9757 0.0142 -0.0221 179.9877 179.9794 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4218 LenP2D= 14860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.13D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00438 0.00990 0.01369 0.01450 0.01617 0.01631 0.01856 0.01916 0.02062 0.02135 0.02195 0.02305 0.03595 0.04041 0.04836 0.05009 0.05430 0.05538 0.05574 0.08182 0.09703 0.12101 0.13003 0.15161 0.15971 0.16000 0.16000 0.16000 0.16006 0.16114 0.19556 0.21801 0.22053 0.22389 0.22759 0.24574 0.25095 0.28134 0.29053 0.30449 0.30800 0.31966 0.32572 0.32633 0.32953 0.33834 0.34045 0.34101 0.34585 0.34617 0.34753 0.34800 0.34881 0.36593 0.39579 0.40155 0.40428 0.43648 0.48656 0.49786 0.50346 0.51699 RFO step: Lambda=-8.43716885D-06. 1 2 3 0.00172086 0.00000175 0.00000000 0.00000223 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A40 A41 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 D54 D55 D56 D57 2.64448 2.70396 2.63073 2.67217 2.57060 2.58023 2.82925 2.94293 2.08635 2.09717 2.91584 2.09439 2.08995 2.69151 2.61792 2.06342 2.08977 2.09143 2.08773 2.63516 2.06457 2.72478 2.06570 2.06731 1.84162 2.31267 2.12884 1.90811 1.85957 1.98706 1.86713 1.92796 1.90335 1.90696 1.86716 1.90311 2.18234 2.19753 1.95080 1.92110 1.89418 1.91486 1.92156 1.85903 1.91236 2.07543 2.29538 2.07411 2.04906 2.16001 1.93623 1.94160 1.93993 1.87940 1.88176 1.88233 2.07783 2.06680 2.13856 2.10694 2.07303 2.10322 2.10321 2.09537 2.08460 -0.00139 -3.12249 -3.13073 0.03136 0.00125 -3.13700 3.13220 -0.00606 3.13121 -0.00723 0.00353 -3.13490 -0.00025 0.00105 3.12192 -0.00064 3.13706 1.30747 -1.81019 -2.87184 0.29368 -0.84560 2.31991 3.12830 -1.02237 1.00585 1.04487 -3.10580 -1.07759 -0.99043 1.14209 -3.11288 -1.03869 1.05302 -3.13227 3.10840 -1.08307 1.01482 1.06789 -3.12359 -1.02569 0.00344 -3.13990 -3.13396 0.00589 0.00149 -3.14063 3.13971 -0.00241 0.00140 -3.14157 -3.13838 0.00184 -0.00400 3.13896 3.13813 -0.00209 0.00087 -0.00024 0.00027 -0.00035 -0.00053 -0.00027 -0.00027 -0.00021 0.00006 -0.00003 -0.00017 0.00001 0.00005 0.00049 -0.00040 0.00001 -0.00002 -0.00006 -0.00002 -0.00074 0.00002 0.00027 0.00000 0.00004 -0.00034 0.00030 0.00004 -0.00059 0.00081 -0.00014 0.00002 -0.00001 0.00009 0.00012 -0.00008 0.00040 -0.00029 -0.00011 0.00007 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00028 -0.00016 0.00044 -0.00001 -0.00012 0.00013 0.00003 0.00005 0.00006 -0.00002 -0.00007 -0.00006 0.00006 -0.00019 0.00013 -0.00003 0.00022 -0.00020 0.00010 0.00012 -0.00022 0.00010 0.00005 0.00006 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00013 -0.00014 -0.00009 -0.00007 -0.00005 0.00002 -0.00004 0.00006 -0.00001 -0.00003 -0.00009 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00018 -0.00017 -0.00019 -0.00154 0.00038 0.00041 -0.00010 0.00008 -0.00014 0.00004 -0.00002 0.00010 -0.00001 -0.00035 0.00025 0.00003 0.00025 0.00028 0.00016 0.00040 0.00008 0.00016 0.00005 0.00007 0.00004 -0.00001 -0.00002 -0.00029 0.00071 0.00034 -0.00012 -0.00024 0.00003 -0.00009 0.00008 0.00007 -0.00039 0.00031 0.00017 -0.00013 -0.00019 0.00001 0.00010 0.00003 -0.00057 0.00022 0.00036 0.00003 -0.00024 0.00021 -0.00001 0.00000 -0.00019 0.00002 0.00010 0.00009 -0.00002 -0.00014 0.00016 -0.00003 0.00011 -0.00008 -0.00018 0.00023 -0.00006 0.00070 0.00050 0.00043 0.00023 -0.00019 -0.00022 0.00004 0.00002 0.00033 0.00029 0.00002 -0.00002 0.00080 -0.00094 -0.00076 -0.00036 -0.00033 0.00066 0.00044 0.00082 0.00060 0.00071 0.00050 0.00019 0.00022 0.00008 0.00011 0.00014 0.00000 0.00005 0.00008 -0.00006 0.00000 0.00002 0.00000 0.00004 0.00006 0.00004 -0.00006 -0.00004 -0.00006 -0.00008 0.00001 -0.00011 -0.00002 0.00000 -0.00011 0.00004 -0.00007 0.00010 0.00011 0.00001 0.00002 -0.00007 -0.00007 0.00005 0.00004 0.00245 0.00010 0.00106 0.00042 -0.00133 -0.00105 -0.00063 -0.00082 0.00043 -0.00012 -0.00050 -0.00014 0.00017 0.00168 -0.00121 -0.00002 -0.00048 -0.00063 -0.00028 -0.00210 -0.00005 0.00043 -0.00007 0.00000 -0.00101 0.00089 0.00013 -0.00149 0.00176 -0.00111 0.00022 0.00029 0.00060 0.00107 -0.00111 0.00113 -0.00060 -0.00051 0.00043 0.00032 0.00026 0.00012 -0.00033 -0.00087 -0.00038 -0.00086 0.00124 0.00002 -0.00049 0.00047 0.00021 0.00048 0.00072 -0.00009 -0.00084 -0.00055 0.00025 -0.00101 0.00076 -0.00012 0.00138 -0.00126 0.00057 0.00068 -0.00125 0.00106 -0.00012 0.00021 -0.00096 -0.00004 -0.00048 0.00070 0.00026 0.00071 0.00056 -0.00024 -0.00040 0.00162 -0.00168 -0.00049 -0.00095 -0.00043 -0.00136 -0.00275 -0.00114 -0.00253 -0.00218 -0.00357 0.00070 0.00137 0.00065 0.00072 0.00139 0.00068 0.00110 0.00177 0.00106 0.00002 0.00036 0.00047 -0.00076 -0.00043 -0.00032 0.00041 0.00075 0.00086 -0.00010 0.00018 -0.00066 -0.00037 0.00007 0.00003 0.00024 0.00019 -0.00006 0.00003 -0.00036 -0.00026 0.00008 -0.00002 0.00012 0.00003 0.00227 -0.00007 0.00087 -0.00112 -0.00095 -0.00064 -0.00073 -0.00074 0.00029 -0.00008 -0.00051 -0.00004 0.00016 0.00134 -0.00096 0.00001 -0.00022 -0.00036 -0.00012 -0.00170 0.00003 0.00058 -0.00002 0.00007 -0.00097 0.00087 0.00010 -0.00177 0.00248 -0.00078 0.00009 0.00005 0.00063 0.00099 -0.00103 0.00121 -0.00099 -0.00020 0.00060 0.00019 0.00007 0.00013 -0.00022 -0.00084 -0.00095 -0.00064 0.00160 0.00006 -0.00073 0.00068 0.00020 0.00048 0.00053 -0.00007 -0.00074 -0.00046 0.00024 -0.00116 0.00092 -0.00015 0.00149 -0.00135 0.00039 0.00091 -0.00131 0.00175 0.00039 0.00064 -0.00073 -0.00023 -0.00070 0.00075 0.00027 0.00105 0.00085 -0.00022 -0.00041 0.00243 -0.00262 -0.00125 -0.00131 -0.00076 -0.00070 -0.00230 -0.00032 -0.00192 -0.00146 -0.00307 0.00088 0.00159 0.00073 0.00082 0.00153 0.00067 0.00115 0.00186 0.00100 0.00002 0.00038 0.00047 -0.00072 -0.00037 -0.00027 0.00035 0.00071 0.00080 -0.00018 0.00019 -0.00077 -0.00040 0.00007 -0.00008 0.00028 0.00012 0.00004 0.00014 -0.00034 -0.00025 0.00001 -0.00009 0.00017 0.00007 2.64675 2.70389 2.63160 2.67105 2.56965 2.57959 2.82852 2.94219 2.08664 2.09709 2.91532 2.09436 2.09011 2.69285 2.61696 2.06343 2.08954 2.09108 2.08761 2.63346 2.06460 2.72537 2.06568 2.06738 1.84065 2.31354 2.12894 1.90634 1.86205 1.98628 1.86722 1.92801 1.90398 1.90794 1.86613 1.90432 2.18136 2.19733 1.95140 1.92129 1.89425 1.91498 1.92133 1.85819 1.91141 2.07479 2.29698 2.07417 2.04832 2.16069 1.93643 1.94208 1.94046 1.87933 1.88102 1.88186 2.07806 2.06564 2.13948 2.10679 2.07452 2.10187 2.10360 2.09628 2.08330 0.00036 -3.12210 -3.13009 0.03063 0.00102 -3.13771 3.13294 -0.00579 3.13225 -0.00638 0.00332 -3.13532 0.00218 -0.00157 3.12067 -0.00195 3.13630 1.30678 -1.81250 -2.87216 0.29175 -0.84707 2.31685 3.12918 -1.02078 1.00658 1.04569 -3.10427 -1.07691 -0.98928 1.14395 -3.11188 -1.03867 1.05339 -3.13180 3.10768 -1.08344 1.01455 1.06824 -3.12288 -1.02489 0.00326 -3.13970 -3.13473 0.00549 0.00157 -3.14071 3.14000 -0.00228 0.00144 -3.14144 -3.13872 0.00159 -0.00399 3.13888 3.13831 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000875 0.000197 0.005632 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.081170e-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 R23 R24 1 1 1 2 2 3 4 4 4 4 6 6 6 7 8 8 9 9 9 10 10 11 11 12 5 7 8 3 5 7 5 6 13 14 9 15 16 10 11 17 18 19 20 12 21 12 22 23 1.3994 1.4309 1.3921 1.4141 1.3603 1.3654 1.4972 1.5573 1.104 1.1098 1.543 1.1083 1.106 1.4243 1.3853 1.0919 1.1059 1.1067 1.1048 1.3945 1.0925 1.4419 1.0931 1.094 -DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 5 7 3 2 5 5 5 6 6 13 1 1 2 4 4 4 9 9 15 1 1 3 1 1 11 6 6 6 18 18 19 7 7 12 8 8 12 10 10 11 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 5 7 6 13 14 13 14 14 2 4 4 9 15 16 15 16 16 3 10 10 11 17 17 18 19 20 19 20 20 12 21 21 12 22 22 11 23 23 105.5168 132.5062 121.9734 109.3268 106.5456 113.85 106.9787 110.4639 109.0538 109.2605 106.9805 109.0403 125.0391 125.9091 111.7725 110.0707 108.5283 109.7133 110.0972 106.5146 109.5704 118.9135 131.5157 118.8377 117.4024 123.7596 110.9379 111.2455 111.15 107.6816 107.8168 107.8493 119.0507 118.4187 122.5305 120.7186 118.7759 120.5056 120.5051 120.0559 119.4389 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 8 8 5 5 8 8 5 5 7 7 5 3 3 2 2 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 3 3 1 1 17 17 7 7 21 21 8 8 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 5 5 7 7 7 7 8 8 8 8 3 5 5 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 4 2 4 3 10 3 10 11 17 11 17 7 1 4 1 10 1 2 1 2 1 2 9 15 16 9 15 16 9 15 16 18 19 20 18 19 20 18 19 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 -0.0798 -178.9054 -179.3777 1.7967 0.0718 -179.7371 179.4616 -0.3473 179.405 -0.4142 0.2025 -179.6167 -0.0141 0.0602 178.873 -0.0366 179.7401 74.9128 -103.7165 -164.5443 16.8264 -48.4494 132.9213 179.2383 -58.5775 57.6307 59.8664 -177.9494 -61.7412 -56.7474 65.4368 -178.355 -59.5127 60.3334 -179.466 178.0984 -62.0555 58.1451 61.1853 -178.9686 -58.768 0.197 -179.9029 -179.5626 0.3376 0.0854 -179.9449 179.8924 -0.1379 0.0801 -179.9989 -179.8158 0.1053 -0.229 179.8494 179.8018 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 150.1164 AuxInfo=1/0/N:9,6,12,11,4,10,8,5,7,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2CC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6;s7;s8;s10s11;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243506 0.000000 2.268140 1.340137 0.000000 2.574963 2.553073 3.663658 0.000000 1.419769 1.363809 2.226807 1.481933 0.000000 3.286029 3.497407 4.507700 1.537980 2.497545 0.000000 1.441529 2.204982 1.368258 3.713581 2.271684 4.451609 0.000000 1.401968 3.629233 3.597944 3.240997 2.591826 3.663125 2.480678 0.000000 4.668866 4.832677 5.945107 2.529564 3.845775 1.524812 5.913170 4.849648 0.000000 2.469625 3.618740 2.573760 4.994016 3.623573 5.614922 1.430236 2.859297 7.065043 0.000000 2.377224 4.555542 4.142404 4.587731 3.761628 4.954238 2.803093 1.366606 6.149426 2.443664 0.000000 2.782591 4.552519 3.739697 5.322641 4.170213 5.803208 2.407683 2.448396 7.150057 1.364226 1.440461 0.000000 3.446315 2.691724 3.981211 1.116465 2.123361 2.182254 4.361159 4.280638 2.779826 5.731710 5.602768 6.222682 0.000000 2.833825 3.328294 4.295412 1.109799 2.141480 2.191984 4.116533 3.123850 2.758023 5.254615 4.460753 5.376116 1.770433 0.000000 3.023621 3.866703 4.613822 2.184206 2.736781 1.106831 4.250582 3.048579 2.170154 5.204988 4.229651 5.183164 3.104248 2.582350 0.000000 3.634344 3.359961 4.359652 2.174157 2.741588 1.110343 4.527524 4.252019 2.170930 5.729741 5.453278 6.097466 2.518759 3.102833 1.767311 0.000000 2.135644 4.138842 4.401618 2.993367 2.878907 3.238998 3.448028 1.091933 4.168590 3.950148 2.178538 3.466204 4.077018 2.640583 2.570079 4.045556 0.000000 5.234223 4.959832 6.196929 2.798477 4.177399 2.182721 6.382053 5.617821 1.097149 7.642707 6.959214 7.872028 2.591279 3.103749 3.094240 2.537036 5.012347 0.000000 4.835236 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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 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|23 H 1S|2S 1.15927 0.83093 0.83821 0.72412 1.00593 0.99813 1.07009 0.13003 0.12829 0.40221 1.15998 0.83001 0.90756 0.80135 0.93135 1.06702 0.85886 0.06507 0.21671 0.26590 1.15995 0.83004 0.90523 0.79334 0.88331 1.08370 0.89733 0.00898 0.25239 0.28266 1.17421 0.81421 0.72138 0.66779 0.86908 0.93226 0.89528 0.11059 0.18399 0.11725 1.17440 0.81401 0.77526 0.29133 0.86616 0.82343 0.86059 -0.10820 0.06477 0.21641 1.17429 0.81428 0.72681 0.60270 0.87456 0.91201 0.87350 0.07889 0.18191 0.12560 1.17444 0.81398 0.78300 0.28228 0.88569 0.81714 0.85277 -0.07686 0.09541 0.21077 1.17434 0.81424 0.76108 0.45973 0.97015 0.81331 0.82026 0.08415 0.07426 0.22236 1.17422 0.81436 0.72631 0.67473 0.88157 0.91801 0.92294 0.14246 0.21506 0.22291 1.17434 0.81409 0.75372 0.54481 0.91376 0.95027 0.76951 0.14339 0.02162 0.21559 1.17434 0.81416 0.75160 0.52625 0.90404 0.94786 0.78192 -0.04482 0.14271 0.23075 1.17437 0.81417 0.75574 0.50085 0.92976 0.92093 0.77419 0.11457 -0.04478 0.23989 0.50270 0.24894 0.50976 0.28141 0.51675 0.27787 0.51101 0.25455 0.51268 0.23224 0.51359 0.26450 0.51507 0.27447 0.51403 0.25707 0.50965 0.22949 0.51401 0.25268 0.51552 0.24066 0.1011 -6.0463 0.0681 6.0475 -59.2063 -80.0061 -72.7710 1.9063 1.9050 -0.9655 11.4548 -9.3450 -2.1099 1.9063 1.9050 -0.9655 -48.5236 -42.4258 -1.2056 -14.4644 -1.8936 -7.1518 -1.5824 6.0132 -0.7937 -0.6624 -2076.0087 -816.6830 -154.7938 52.6577 16.9944 55.5452 -27.6940 -15.4315 -21.5526 -480.0589 -405.4825 -156.8330 -0.8954 -0.2182 0.6773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:9,6,12,11,4,10,8,5,7,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2CC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6;s7;s8;s10s11;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247395 0.000000 2.284855 1.414054 0.000000 2.570143 2.545763 3.716332 0.000000 1.399398 1.360305 2.263448 1.497174 0.000000 3.328473 3.541288 4.607855 1.557333 2.559755 0.000000 1.430873 2.227899 1.365399 3.709714 2.253233 4.496137 0.000000 1.392123 3.618759 3.602901 3.206004 2.555174 3.668069 2.468802 0.000000 4.734146 4.869428 6.050598 2.566853 3.915696 1.542993 5.973095 4.893868 0.000000 2.458998 3.636159 2.543803 4.982985 3.599183 5.650071 1.424288 2.857433 7.122821 0.000000 2.391152 4.582030 4.161843 4.576305 3.751783 4.975796 2.818005 1.385346 6.206765 2.462700 0.000000 2.793433 4.592797 3.750000 5.321363 4.164697 5.839624 2.429401 2.457437 7.215850 1.394467 1.441894 0.000000 3.411773 2.636754 3.998490 1.104049 2.103766 2.183302 4.325254 4.227050 2.800257 5.690944 5.573375 6.199435 0.000000 2.835870 3.324703 4.347879 1.109775 2.152888 2.190225 4.116450 3.091554 2.780871 5.247658 4.445815 5.372856 1.779376 0.000000 3.100251 3.947067 4.745507 2.199609 2.817716 1.108304 4.332284 3.079058 2.182396 5.276949 4.270211 5.245247 3.102461 2.565507 0.000000 3.649693 3.397716 4.447466 2.177853 2.785338 1.105953 4.553477 4.231346 2.185566 5.744224 5.453512 6.114082 2.510316 3.093292 1.774351 0.000000 2.128258 4.116004 4.411206 2.943128 2.840885 3.220316 3.435294 1.091916 4.198725 3.948073 2.189221 3.472307 4.016246 2.587551 2.562981 4.005327 0.000000 5.270562 4.956872 6.267356 2.823485 4.220086 2.196197 6.409587 5.640222 1.105858 7.669272 6.998754 7.915260 2.604785 3.127651 3.107219 2.546656 5.027243 0.000000 4.900967 5.347027 6.480530 2.835098 4.237791 2.200753 6.250850 4.828655 1.106739 7.321708 6.114586 7.259460 3.175718 2.593847 2.552746 3.112290 3.965240 1.786407 0.000000 5.451886 5.666768 6.778821 3.532715 4.746400 2.198065 6.660003 5.510845 1.104778 7.736760 6.737096 7.764754 3.811076 3.803152 2.525237 2.533885 4.799553 1.786362 1.787444 0.000000 3.442060 4.165689 2.849924 5.873417 4.421287 6.565052 2.168710 3.949559 8.065585 1.092522 3.470680 2.185554 6.478184 6.208931 6.249596 6.545578 5.039634 8.552592 8.324926 8.672860 0.000000 3.378461 5.611170 5.252739 5.291058 4.673004 5.549264 3.911122 2.138238 6.625552 3.450886 1.093120 2.207750 6.334004 5.012196 4.722701 6.124724 2.518849 7.504275 6.403148 7.075554 4.378786 0.000000 3.887062 5.633367 4.682117 6.405145 5.257483 6.875765 3.426753 3.437533 8.232663 2.160880 2.196906 1.093973 7.291624 6.417248 6.216713 7.142332 4.372356 8.968594 8.244721 8.736357 2.530012 2.534493 0.000000 1.7928660 0.6268599 0.4852335 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= 140 140 140 140 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4211 LenP2D= 14825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.13D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -512.878239051466 -512.897914738085 -0.019675686619 -513.040080072323 -0.142165334238 -513.048346599016 -0.008266526693 -513.087829483715 -0.039482884699 -513.090959244213 -0.003129760498 -513.091328098564 -0.000368854351 -513.091343102313 -0.000015003749 -513.091350257131 -0.000007154818 -513.091409615391 -0.000059358261 -513.091409612135 0.000000003256 -513.091409719445 -0.000000107310 -513.091409748003 -0.000000028558 -513.091409754749 -0.000000006745 -513.091409755559 -0.000000000810 -513.091409755584 -0.000000000025 -513.091409755587 -0.000000000003 -513.091409756 17 5.108689025147e+02 -2.516885579088e+03 8.306395903869e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97925643e-02 -2.37877803e+00 2.67873350e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005095946 0.003622805 0.000323604 0.043694055 -0.003463987 0.009554271 -0.048290145 0.007894334 -0.010592569 0.004246333 0.006169224 0.006948439 -0.020498623 -0.003582975 0.001478453 0.001452654 0.000158839 -0.006509855 0.007602729 -0.007255728 0.001736345 0.016089775 0.011416520 0.002707556 0.005596546 -0.002260543 -0.003866973 0.009423049 0.030196334 0.000431818 -0.014581961 -0.006628686 -0.002337770 -0.005251642 -0.024209555 0.000126862 -0.005636188 -0.003447263 -0.004143984 -0.000156610 -0.001838653 -0.001500762 -0.000480926 -0.001207171 0.000152954 -0.000719992 -0.000789301 0.002699372 0.000107287 -0.000032732 0.000144837 0.002524955 0.004766557 0.002317778 -0.001287935 -0.005010382 0.005026904 0.002601714 -0.002363928 -0.004456671 -0.001179208 0.000129051 -0.000244715 0.002413985 -0.002746810 0.000617280 -0.002765797 0.000484049 -0.000613174 0.048290145 0.010631509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -513.096948693062 -513.097265087439 -0.000316394377 -513.097245846644 0.000019240795 -513.097272749797 -0.000026903153 -513.097273463982 -0.000000714185 -513.097347503630 -0.000074039648 -513.097347575317 -0.000000071687 -513.097347549644 0.000000025673 -513.097347622773 -0.000000073130 -513.097347627368 -0.000000004595 -513.097347627674 -0.000000000306 -513.097347627694 -0.000000000020 -513.097347627703 -0.000000000009 -513.097347628 13 5.106148425041e+02 -2.510067130892e+03 8.273730077449e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.090184 -14.016984 -14.010514 -9.974016 -9.972731 -9.968430 -9.936510 -9.935307 -9.934592 -9.920163 -9.908958 -9.893539 -0.985265 -0.874034 -0.784128 -0.742491 -0.721871 -0.698005 -0.640235 -0.612616 -0.584680 -0.562089 -0.541214 -0.480292 -0.468838 -0.448926 -0.435898 -0.431370 -0.415614 -0.410207 -0.374606 -0.365071 -0.351318 -0.346718 -0.328245 -0.320682 -0.311310 -0.301315 -0.294866 -0.251789 -0.247415 -0.203135 -0.201378 -0.086255 -0.046551 -0.003995 0.061160 0.067774 0.083110 0.086809 0.095540 0.111682 0.116208 0.120661 0.123259 0.138052 0.145444 0.159776 0.162452 0.170523 0.182289 0.190497 0.194956 0.211818 0.225414 0.232411 0.240701 0.242908 0.251091 0.262725 0.269732 0.281882 0.285535 0.309077 0.311173 0.323229 0.329849 0.333838 0.337488 0.351759 0.356976 0.377338 0.382924 0.391796 0.392142 0.412217 0.419983 0.429500 0.460567 0.466975 0.487649 0.492371 0.520584 0.526765 0.533657 0.566380 0.569921 0.574490 0.594794 0.632334 0.641406 0.664767 0.679769 0.731776 0.771182 0.792069 0.846926 0.876682 0.893268 0.902605 0.915415 0.929263 0.973271 1.007125 1.016821 1.020832 1.037237 1.067649 1.084651 1.108655 1.130815 1.157637 1.186272 1.238647 1.280382 1.324828 1.391846 1.412930 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2.064120 2.171572 1.976407 1.904632 2.810783 2.223628 2.018941 2.247568 2.141446 2.133913 1.936221 2.524161 2.974292 2.693282 2.676409 2.928441 2.852268 2.857084 2.819743 3.005142 2.950538 2.922788 2.522535 2.622966 2.692089 2.566618 2.785761 2.567519 2.754036 2.645014 3.011011 3.475603 2.926490 2.950653 4.037060 4.127000 57.404603 57.414593 57.404656 57.402380 57.408242 57.397693 57.385598 57.380607 57.385335 80.077789 80.082743 80.047036 5.106148425041D+02 PT566.600S 2018-02-15T06:30:51.000+01:00 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 23 N N N C C C C C C C C C H H H H H H H H H H H -0.287201 -0.103818 -0.096928 -0.486045 0.221844 -0.364554 0.161379 -0.193876 -0.692569 -0.301091 -0.228822 -0.179678 0.248364 0.208839 0.205385 0.234434 0.255084 0.221911 0.210465 0.228897 0.260853 0.233309 0.243816 0.00000 -9.96843 -9.93651 -9.93531 -9.93459 -9.92016 -9.90896 -9.89354 -0.98526 -0.87403 -0.78413 -0.74249 -0.72187 -0.69800 -0.64024 -0.61262 -0.58468 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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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|23 H 1S|2S 1.15924 0.83093 0.84042 0.70477 1.01028 1.00508 1.07720 0.11568 0.11602 0.39707 1.16011 0.82991 0.91330 0.83106 0.90535 1.05320 0.85117 0.09589 0.21343 0.27631 1.16010 0.82991 0.91283 0.82604 0.85393 1.06498 0.89353 0.03717 0.24766 0.29135 1.17423 0.81420 0.72165 0.67086 0.86285 0.93342 0.89224 0.11051 0.17908 0.12224 1.17438 0.81403 0.77564 0.28541 0.86775 0.83551 0.85422 -0.10483 0.05046 0.21244 1.17431 0.81429 0.72629 0.61127 0.86566 0.91128 0.87046 0.07860 0.18098 0.13066 1.17442 0.81398 0.78389 0.26075 0.88838 0.82752 0.85051 -0.06996 0.07937 0.21104 1.17434 0.81426 0.76127 0.46145 0.96772 0.81535 0.81728 0.08589 0.07481 0.22480 1.17425 0.81439 0.72512 0.68443 0.87248 0.91324 0.91728 0.14158 0.21551 0.22001 1.17436 0.81411 0.75290 0.55855 0.91470 0.94045 0.76576 0.14361 0.02553 0.22053 1.17436 0.81419 0.75115 0.53329 0.89643 0.94556 0.78086 -0.04394 0.14028 0.23496 1.17440 0.81419 0.75594 0.51458 0.92796 0.91087 0.76639 0.11227 -0.03515 0.24379 0.50757 0.24204 0.50996 0.28471 0.51590 0.28280 0.51259 0.25424 0.51273 0.23274 0.51016 0.27071 0.51074 0.28270 0.51060 0.26319 0.50908 0.23090 0.51242 0.25503 0.51369 0.24329 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 23 N N N C C C C C C C C C H H H H H H H H H H H -0.256669 -0.129718 -0.117511 -0.481271 0.234985 -0.363821 0.180108 -0.197182 -0.678278 -0.310495 -0.227132 -0.185235 0.250382 0.205334 0.201303 0.233164 0.254531 0.219137 0.206556 0.226212 0.260024 0.232551 0.243027 0.00000 5.76741034e-02 -2.42043764e+00 -9.07533745e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1466 -6.1521 -0.0023 6.1539 -59.2758 -80.3787 -73.0990 1.8357 1.7927 -1.1513 11.6420 -9.4609 -2.1812 1.8357 1.7927 -1.1513 -47.4038 -44.5285 -1.8630 -13.0970 -2.4905 -8.1200 -1.0558 5.4538 -1.5459 -0.6102 -2101.9178 -826.4344 -155.5535 57.5787 17.4195 63.2630 -31.6239 -13.6261 -24.5329 -487.9785 -411.9582 -158.8323 -1.1949 0.3615 2.5801 0 -513.0973476 6.941E-9 3.82E-4 8.6555518,-7.0339156,-1.6216362,1.3648264,1.3328552,-0.8559539 C01 [X(C9H11N3)] 0.0576741 -2.4204376 -0.0009075 @ -0.000538012 -0.000558028 0.000079094 0.000164672 0.000157370 0.000419290 0.000783876 -0.001028953 -0.000063446 -0.000115842 -0.000172651 -0.000347106 0.000248511 0.001237004 -0.000361810 0.000031029 0.000006799 0.000341712 0.000148273 0.000846924 0.000011997 -0.000656124 -0.000431212 -0.000080389 -0.000269776 0.000037396 -0.000010211 -0.000585493 -0.001325750 -0.000022603 0.000751473 -0.000152761 0.000156245 -0.000047528 0.001110665 -0.000063981 0.000003853 0.000030951 0.000092340 -0.000008128 0.000119182 0.000076203 -0.000012110 0.000027689 -0.000063809 -0.000012664 0.000001626 -0.000069579 0.000080127 0.000093281 0.000008277 0.000025792 -0.000032506 -0.000045277 0.000046284 0.000020512 -0.000063912 0.000047240 0.000005566 0.000039011 0.000089705 0.000134250 0.000006099 -0.000195819 0.000034218 -0.000048518 0.000020662 -0.000161573 0.000010371 150.1164 AuxInfo=1/0/N:9,6,12,11,4,10,8,5,7,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2CC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6;s7;s8;s10s11;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000253288 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:9,6,12,11,4,10,8,5,7,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2CC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6;s7;s8;s10s11;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31366.inp" -scrdir="/scratch/" chk=000253288-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 000253288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 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 2 2 2 0 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 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| 0.001365 0.000380 0.029685 0.009834 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.066234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.9818976592 142 332 142 43 43 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 23 23 23 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 0 150.1164 AuxInfo=1/0/N:9,6,12,11,4,10,8,5,7,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2CC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6;s7;s8;s10s11;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247395 0.000000 2.284855 1.414054 0.000000 2.570143 2.545764 3.716333 0.000000 1.399398 1.360305 2.263448 1.497174 0.000000 3.328473 3.541288 4.607855 1.557333 2.559755 0.000000 1.430873 2.227899 1.365399 3.709715 2.253233 4.496138 0.000000 1.392123 3.618759 3.602901 3.206004 2.555174 3.668070 2.468802 0.000000 4.734146 4.869428 6.050598 2.566853 3.915696 1.542993 5.973096 4.893869 0.000000 2.458999 3.636160 2.543804 4.982986 3.599184 5.650072 1.424289 2.857433 7.122822 0.000000 2.391153 4.582031 4.161844 4.576305 3.751783 4.975796 2.818006 1.385346 6.206765 2.462700 0.000000 2.793433 4.592797 3.750000 5.321363 4.164697 5.839624 2.429401 2.457436 7.215850 1.394467 1.441894 0.000000 3.411773 2.636754 3.998490 1.104050 2.103766 2.183302 4.325255 4.227051 2.800258 5.690944 5.573376 6.199435 0.000000 2.835870 3.324703 4.347880 1.109774 2.152888 2.190225 4.116451 3.091554 2.780871 5.247658 4.445815 5.372855 1.779377 0.000000 3.100250 3.947067 4.745507 2.199608 2.817716 1.108304 4.332284 3.079058 2.182396 5.276950 4.270212 5.245247 3.102461 2.565506 0.000000 3.649692 3.397716 4.447466 2.177853 2.785338 1.105953 4.553477 4.231345 2.185566 5.744225 5.453513 6.114082 2.510316 3.093291 1.774350 0.000000 2.128257 4.116004 4.411206 2.943128 2.840885 3.220316 3.435295 1.091916 4.198725 3.948073 2.189221 3.472306 4.016247 2.587550 2.562981 4.005327 0.000000 5.270561 4.956871 6.267355 2.823484 4.220085 2.196197 6.409587 5.640221 1.105858 7.669272 6.998754 7.915259 2.604784 3.127651 3.107219 2.546656 5.027243 0.000000 4.900966 5.347027 6.480530 2.835098 4.237791 2.200753 6.250851 4.828654 1.106739 7.321708 6.114586 7.259459 3.175719 2.593847 2.552745 3.112290 3.965240 1.786408 0.000000 5.451886 5.666768 6.778822 3.532715 4.746400 2.198065 6.660004 5.510845 1.104778 7.736761 6.737097 7.764754 3.811077 3.803152 2.525237 2.533886 4.799553 1.786363 1.787444 0.000000 3.442060 4.165689 2.849923 5.873417 4.421287 6.565052 2.168709 3.949558 8.065584 1.092522 3.470681 2.185555 6.478184 6.208931 6.249596 6.545578 5.039634 8.552591 8.324926 8.672860 0.000000 3.378461 5.611170 5.252739 5.291058 4.673003 5.549263 3.911122 2.138238 6.625551 3.450886 1.093119 2.207749 6.334004 5.012196 4.722701 6.124723 2.518848 7.504274 6.403148 7.075554 4.378786 0.000000 3.887062 5.633367 4.682118 6.405145 5.257483 6.875766 3.426753 3.437533 8.232662 2.160879 2.196906 1.093973 7.291624 6.417248 6.216713 7.142332 4.372355 8.968593 8.244721 8.736357 2.530012 2.534493 0.000000 C9H11N3 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 0 150.1164 AuxInfo=1/0/N:9,6,12,11,4,10,8,5,7,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:23NN2N2CC3CC3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s2s4;s4;s1s3;s1;s6;s7;s8;s10s11;s4;s4;s6;s6;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7928656 0.6268599 0.4852334 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= 4465 NPrTT= 22863 LenC2= 4211 LenP2D= 14825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.13D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -512.895624376920 -512.912435420205 -0.016811043285 -513.042267749191 -0.129832328986 -513.036112129161 0.006155620029 -513.090567588229 -0.054455459067 -513.096585295550 -0.006017707321 -513.097223671298 -0.000638375748 -513.097254358910 -0.000030687612 -513.097261347178 -0.000006988268 -513.097351397550 -0.000090050372 -513.097351302151 0.000000095399 -513.097351516244 -0.000000214093 -513.097351535799 -0.000000019555 -513.097351544507 -0.000000008708 -513.097351545640 -0.000000001133 -513.097351545682 -0.000000000042 -513.097351545693 -0.000000000012 -513.097351545683 0.000000000010 -513.097351546 18 5.106148506815e+02 -2.510067082158e+03 8.273729822720e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 3.44D+02 1.23D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 1.33D+02 2.09D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 6.64D-01 9.46D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 2.87D-04 1.78D-03. 42 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 4.69D-08 3.69D-05. 7 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 3.52D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 7.83D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.309 -11.105 126.548 9.092 3.600 64.425 274.641 -35.077 302.081 27.184 15.140 104.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774.300S 2018-02-15T06:34:12.000+01:00 -14.09019 -14.01698 -14.01052 -9.97401 -9.97273 -9.96843 -9.93651 -9.93530 -9.93459 -9.92017 -9.90896 -9.89354 -0.98527 -0.87403 -0.78413 -0.74249 -0.72187 -0.69800 -0.64023 -0.61262 -0.58468 -0.56209 -0.54121 -0.48029 -0.46884 -0.44892 -0.43590 -0.43137 -0.41561 -0.41021 -0.37461 -0.36507 -0.35132 -0.34672 -0.32824 -0.32068 -0.31131 -0.30131 -0.29487 -0.25179 -0.24742 -0.20313 -0.20138 -0.08625 -0.04655 -0.00399 0.06116 0.06778 0.08312 0.08681 0.09555 0.11169 0.11621 0.12067 0.12326 0.13805 0.14544 0.15978 0.16245 0.17052 0.18229 0.19050 0.19496 0.21182 0.22542 0.23242 0.24071 0.24291 0.25109 0.26274 0.26974 0.28189 0.28555 0.30907 0.31118 0.32324 0.32986 0.33385 0.33750 0.35177 0.35698 0.37735 0.38292 0.39180 0.39214 0.41222 0.41999 0.42951 0.46057 0.46699 0.48766 0.49238 0.52058 0.52676 0.53365 0.56637 0.56994 0.57447 0.59479 0.63234 0.64141 0.66474 0.67972 0.73177 0.77117 0.79208 0.84693 0.87669 0.89328 0.90259 0.91541 0.92927 0.97329 1.00711 1.01682 1.02083 1.03724 1.06765 1.08466 1.10866 1.13081 1.15764 1.18627 1.23865 1.28038 1.32484 1.39184 1.41294 1.47581 1.49746 22.32191 22.44559 22.46398 22.53929 22.56667 22.62839 22.64084 22.65474 22.70659 31.43061 31.52323 31.54968 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 23 N N N C C C C C C C C C H H H H H H H H H H H -0.256736 -0.129741 -0.117534 -0.481314 0.235072 -0.363827 0.180211 -0.197153 -0.678227 -0.310495 -0.227126 -0.185258 0.250388 0.205335 0.201298 0.233165 0.254485 0.219122 0.206545 0.226200 0.260021 0.232533 0.243038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.256736 -0.129741 -0.117534 -0.025591 0.235072 0.070635 0.180211 0.057332 -0.026360 -0.050474 0.005406 0.057780 0.00000 -1.52679173e-01 -2.40927570e+00 -1.84297593e-01 1.53308863e+02 -1.11051199e+01 1.26547732e+02 9.09232130e+00 3.60025948e+00 6.44245646e+01 -11.7593 -4.9785 -0.0009 -0.0006 -0.0005 8.9398 57.0942 74.2825 78.9931 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 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|A|A|A 56.9718 74.2416 78.9909 193.4096 209.3226 221.7826 243.3568 300.3997 377.4060 426.5884 463.2512 542.8538 578.3060 603.1426 666.9017 722.5830 738.3330 746.1817 752.7650 771.0894 836.4924 859.9119 887.9166 892.8301 931.0911 976.2718 986.2633 999.8655 1037.3728 1056.0454 1081.3986 1092.9793 1129.9678 1158.8920 1212.3413 1252.5693 1270.7472 1281.2731 1300.2493 1317.5377 1342.0547 1368.9050 1391.9806 1427.2274 1452.4441 1465.9877 1474.8533 1477.7241 1486.0205 1501.1453 1520.6343 1628.2198 2970.6256 2975.7627 2983.9165 3036.0280 3065.3727 3077.4525 3080.5688 3157.8012 3171.3663 3188.8771 3195.9784 3.5570 1.6098 3.7074 3.7461 5.5738 1.2659 2.1422 3.0581 5.4023 2.8517 4.5340 6.3928 3.8215 5.6529 7.1127 2.3410 1.9095 1.4405 2.4415 5.5209 1.4517 1.4279 2.0071 5.5462 1.3380 1.2993 5.7530 2.6085 3.4443 2.7252 2.0537 2.0970 1.4340 1.3837 1.6939 2.6541 1.4628 1.3126 1.3977 1.8862 1.4380 2.7439 1.2111 2.7196 1.4272 2.7051 1.0739 1.0432 1.0901 4.3614 6.5762 6.4342 1.0656 1.0364 1.0638 1.0964 1.0966 1.0999 1.0997 1.0874 1.0896 1.0967 1.1010 0.0068 0.0052 0.0136 0.0826 0.1439 0.0367 0.0747 0.1626 0.4534 0.3058 0.5733 1.1100 0.7530 1.2116 1.8638 0.7202 0.6133 0.4726 0.8151 1.9340 0.5985 0.6221 0.9323 2.6048 0.6834 0.7297 3.2971 1.5365 2.1838 1.7907 1.4150 1.4760 1.0788 1.0949 1.4668 2.4534 1.3918 1.2696 1.3923 1.9292 1.5259 3.0295 1.3826 3.2639 1.7739 3.4252 1.3763 1.3422 1.4183 5.7906 8.9593 10.0502 5.5402 5.4075 5.5806 5.9546 6.0713 6.1372 6.1487 6.3889 6.4567 6.5706 6.6258 1.4887 0.3006 0.0056 0.6775 2.3481 0.3465 1.2451 0.4107 2.3544 10.8946 1.5565 2.2802 0.9854 2.3355 4.0647 2.5369 8.1330 91.0965 2.3622 5.3206 4.2625 2.3798 7.1040 1.0705 0.2606 0.4344 8.4825 4.8450 5.1640 2.6734 2.9385 12.4299 6.5075 2.2946 1.6826 17.6832 1.7526 0.3721 13.6470 5.7910 0.9789 29.3071 11.7840 5.9328 4.5083 10.3613 3.8067 13.7966 18.4132 6.6371 0.4555 5.8952 14.4541 44.8505 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