Gaussian 09 GINC-KIMIK2071 CBGUSER 000256705 EM64L-G09RevD.01 23-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 174.13779999999997 0 1 AuxInfo=1/0/N:14,13,11,12,7,8,6,9,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:25N2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s2;s2s3s6;s7;s8;s11s12;s9;s6;s7;s8;s11;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10062.inp" -scrdir="/scratch/" chk=000256705.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 000256705 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 14 14 14 12 12 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 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 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 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 R25 R26 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 11 11 12 12 13 14 14 14 5 9 9 10 10 24 25 5 7 8 6 10 15 11 16 12 17 14 13 18 13 19 20 21 22 23 1.3682 1.3733 1.3671 1.3819 1.3885 1.0046 1.0108 1.483 1.4045 1.4041 1.4023 1.4168 1.0825 1.3967 1.0892 1.3975 1.0921 1.4909 1.3992 1.0885 1.3983 1.0888 1.0888 1.1013 1.1021 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 10 24 5 5 7 1 1 4 5 5 10 4 4 11 4 4 12 1 1 2 2 2 3 7 7 13 8 8 13 11 11 12 9 9 9 21 21 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 10 24 25 25 7 8 8 4 6 6 10 15 15 11 16 16 12 17 17 2 14 14 3 6 6 13 18 18 13 19 19 12 20 20 21 22 23 22 23 23 117.7455 116.9329 119.5848 118.6672 116.3306 120.0594 120.0774 119.8628 116.8195 121.6827 121.4975 117.4078 121.1164 121.4502 119.9055 120.1273 119.9637 119.9042 119.6937 120.3995 124.5898 117.6709 117.7392 116.2961 121.6159 122.0359 120.1577 119.8732 119.969 120.1543 119.7957 120.0493 120.0099 119.9737 120.016 111.9801 110.4867 111.327 107.5361 108.3994 106.9004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 10 10 9 9 24 24 25 25 7 7 8 8 5 5 8 8 5 5 7 7 1 1 4 4 5 5 15 15 4 4 16 16 4 4 17 17 1 1 1 2 2 2 7 7 18 18 8 8 19 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 5 5 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 4 6 2 14 1 14 3 6 2 6 2 6 1 6 1 6 11 16 11 16 12 17 12 17 10 15 10 15 2 3 2 3 13 18 13 18 13 19 13 19 21 22 23 21 22 23 12 20 12 20 11 20 11 20 179.4707 -0.7302 -0.1102 179.997 1.4008 -178.7065 175.533 -1.891 163.4115 -19.1763 10.3237 -172.2641 -139.2801 40.9204 40.4836 -139.3159 -179.5956 1.0797 0.6402 -178.6845 179.3471 -1.2424 -0.8887 178.5218 0.2314 -177.9535 -179.9788 1.8362 1.1305 -176.1451 179.309 2.0334 0.0077 -179.852 179.3335 -0.5261 0.4903 -179.8098 -178.916 0.7839 162.9367 -77.2177 41.4038 -16.9635 102.882 -138.4964 -0.4085 179.8359 179.4511 -0.3046 0.1585 179.914 -179.5407 0.2149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5241 LenP2D= 17946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.58D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00142 0.00625 0.01203 0.01634 0.01823 0.01859 0.01957 0.02015 0.02066 0.02082 0.02089 0.02100 0.02109 0.02112 0.02114 0.02127 0.02501 0.02677 0.03469 0.07326 0.07466 0.11850 0.15352 0.15973 0.15995 0.16000 0.16002 0.16008 0.16025 0.16073 0.16121 0.16375 0.21804 0.22012 0.23169 0.23956 0.24280 0.24687 0.25032 0.25146 0.26131 0.32077 0.32844 0.33442 0.33480 0.33566 0.34627 0.34870 0.34952 0.34978 0.35148 0.35951 0.38678 0.40659 0.41749 0.42117 0.44724 0.45473 0.45886 0.45932 0.46255 0.46844 0.47318 0.48251 0.49528 0.50399 0.51872 0.70350 RFO step: Lambda=-3.28466316D-06. 1 2 3 0.00173402 0.00000155 0.00000000 0.00000962 0.00000954 0.00000954 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 2.61115 2.57974 2.58378 2.59899 2.60615 1.91954 1.92385 2.82266 2.68670 2.68662 2.66806 2.69165 2.06503 2.66521 2.06954 2.66388 2.06708 2.85308 2.67336 2.07077 2.67350 2.07068 2.07077 2.07899 2.08964 2.08505 2.05189 2.03233 2.12798 2.05689 2.09831 2.13651 2.07898 2.06769 2.03187 2.10588 2.14543 2.05572 2.13007 2.09735 2.10778 2.10567 2.06969 2.10788 2.05294 2.12236 2.19586 2.04276 2.04451 2.02146 2.12467 2.13705 2.09887 2.08984 2.09447 2.09933 2.08997 2.09388 2.08480 2.09766 2.10072 1.92427 1.92154 1.92578 1.90139 1.92239 1.86754 -3.13971 0.00650 -0.00021 3.12974 -0.00402 -3.13395 -3.13724 0.00199 -3.13958 0.00439 -0.00171 -3.14092 3.04348 -0.10285 -0.09533 3.04152 3.13951 -0.01244 -0.00484 3.12639 -3.13817 0.00647 0.00609 -3.13245 -0.00822 3.12312 3.13830 -0.01353 0.00386 -3.14025 -3.12768 0.01139 0.00025 3.13868 -3.13119 0.00724 -0.00276 3.13929 3.13567 -0.00547 2.97421 -1.21062 0.84686 -0.17799 1.92036 -2.30535 0.00319 -3.14111 -3.13524 0.00365 -0.00194 -3.14083 3.13920 0.00031 -0.00006 0.00005 0.00018 -0.00005 -0.00008 -0.00001 0.00000 -0.00060 -0.00020 -0.00010 -0.00018 0.00017 0.00016 0.00016 0.00020 0.00005 0.00003 0.00003 0.00007 0.00000 0.00013 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00027 0.00010 0.00000 -0.00001 0.00001 -0.00057 0.00025 0.00032 0.00026 0.00041 -0.00067 -0.00017 -0.00016 0.00033 -0.00016 -0.00018 0.00033 -0.00013 0.00014 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00006 0.00000 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00003 0.00006 -0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00028 -0.00024 0.00018 -0.00032 -0.00024 -0.00011 -0.00003 0.00008 0.00006 0.00009 -0.00003 0.00038 0.00003 0.00001 -0.00005 0.00005 -0.00003 0.00020 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 0.00010 -0.00014 0.00015 -0.00009 -0.00001 -0.00016 0.00019 0.00021 -0.00002 -0.00018 0.00003 -0.00019 0.00018 0.00001 0.00009 0.00001 0.00015 -0.00004 0.00002 0.00010 -0.00019 0.00010 0.00007 0.00032 -0.00039 -0.00001 0.00013 -0.00011 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00003 -0.00014 -0.00018 -0.00013 -0.00054 0.00072 0.00028 0.00006 -0.00006 0.00044 0.00047 -0.00020 -0.00023 -0.00075 -0.00042 -0.00182 -0.00216 0.00142 0.00108 -0.00126 -0.00112 -0.00141 -0.00128 0.00008 0.00036 0.00024 0.00051 -0.00022 -0.00041 -0.00036 -0.00056 -0.00049 -0.00026 -0.00063 -0.00039 0.00074 0.00110 0.00054 0.00090 0.00005 0.00010 -0.00019 -0.00015 0.00020 0.00024 0.00041 0.00045 -0.00920 -0.01007 -0.00992 -0.00917 -0.01005 -0.00990 -0.00022 -0.00011 -0.00027 -0.00016 0.00010 -0.00002 0.00006 -0.00006 -0.00028 0.00042 -0.00035 0.00041 0.00022 0.00010 0.00004 -0.00008 -0.00001 -0.00011 0.00011 -0.00047 -0.00005 -0.00003 0.00004 -0.00005 0.00003 -0.00015 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00012 0.00016 -0.00022 0.00015 0.00002 0.00006 -0.00010 -0.00021 0.00003 0.00018 -0.00002 0.00023 -0.00021 0.00004 -0.00026 0.00022 -0.00012 -0.00006 0.00018 -0.00010 0.00025 -0.00014 -0.00004 -0.00045 0.00048 -0.00011 -0.00016 0.00027 -0.00003 0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00008 -0.00002 -0.00005 0.00015 0.00013 0.00008 0.00074 -0.00081 -0.00030 0.00019 -0.00019 -0.00096 -0.00102 0.00066 0.00073 0.00091 0.00076 0.00292 0.00307 -0.00256 -0.00240 0.00343 0.00382 0.00345 0.00384 -0.00009 -0.00004 -0.00012 -0.00007 0.00024 0.00037 0.00026 0.00039 0.00148 0.00173 0.00107 0.00132 -0.00179 -0.00195 -0.00204 -0.00220 -0.00011 -0.00003 -0.00016 -0.00008 -0.00018 -0.00027 -0.00032 -0.00040 0.01152 0.01261 0.01238 0.01146 0.01256 0.01232 0.00019 0.00014 0.00011 0.00006 -0.00005 0.00001 0.00004 0.00009 -0.00001 0.00018 -0.00017 0.00009 -0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00002 0.00008 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00008 0.00005 0.00001 -0.00010 0.00008 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00021 0.00019 0.00000 -0.00015 0.00015 -0.00001 0.00006 -0.00004 0.00003 -0.00012 0.00010 -0.00012 -0.00004 0.00016 -0.00003 0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00005 -0.00005 0.00020 -0.00009 -0.00002 0.00025 -0.00026 -0.00052 -0.00055 0.00047 0.00050 0.00016 0.00035 0.00110 0.00091 -0.00114 -0.00133 0.00217 0.00270 0.00204 0.00256 -0.00001 0.00031 0.00012 0.00044 0.00002 -0.00004 -0.00010 -0.00017 0.00099 0.00146 0.00045 0.00092 -0.00104 -0.00085 -0.00150 -0.00130 -0.00005 0.00007 -0.00036 -0.00024 0.00002 -0.00002 0.00009 0.00005 0.00232 0.00254 0.00246 0.00229 0.00251 0.00243 -0.00003 0.00002 -0.00016 -0.00010 0.00005 -0.00001 0.00009 0.00003 2.61115 2.57992 2.58360 2.59908 2.60613 1.91953 1.92385 2.82266 2.68675 2.68660 2.66814 2.69156 2.06500 2.66519 2.06952 2.66387 2.06707 2.85313 2.67334 2.07077 2.67349 2.07068 2.07077 2.07899 2.08961 2.08507 2.05180 2.03238 2.12798 2.05679 2.09839 2.13650 2.07899 2.06770 2.03187 2.10591 2.14540 2.05573 2.12987 2.09754 2.10779 2.10552 2.06983 2.10787 2.05300 2.12232 2.19589 2.04263 2.04461 2.02134 2.12463 2.13721 2.09884 2.08989 2.09445 2.09933 2.09000 2.09385 2.08483 2.09765 2.10070 1.92428 1.92149 1.92573 1.90159 1.92230 1.86752 -3.13946 0.00625 -0.00072 3.12919 -0.00355 -3.13345 -3.13708 0.00234 -3.13849 0.00530 -0.00285 3.14094 3.04566 -0.10015 -0.09329 3.04409 3.13950 -0.01213 -0.00472 3.12683 -3.13814 0.00643 0.00599 -3.13262 -0.00723 3.12458 3.13875 -0.01262 0.00282 -3.14109 -3.12919 0.01009 0.00019 3.13875 -3.13155 0.00700 -0.00274 3.13926 3.13575 -0.00543 2.97653 -1.20808 0.84931 -0.17570 1.92287 -2.30292 0.00315 -3.14108 -3.13540 0.00355 -0.00189 -3.14083 3.13929 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000672 0.000138 0.006972 0.001734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.480796e-07 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 R25 R26 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 11 11 12 12 13 14 14 14 5 9 9 10 10 24 25 5 7 8 6 10 15 11 16 12 17 14 13 18 13 19 20 21 22 23 1.3818 1.3651 1.3673 1.3753 1.3791 1.0158 1.0181 1.4937 1.4217 1.4217 1.4119 1.4244 1.0928 1.4104 1.0952 1.4097 1.0938 1.5098 1.4147 1.0958 1.4148 1.0958 1.0958 1.1002 1.1058 1.1034 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 10 24 5 5 7 1 1 4 5 5 10 4 4 11 4 4 12 1 1 2 2 2 3 7 7 13 8 8 13 11 11 12 9 9 9 21 21 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 10 24 25 25 7 8 8 4 6 6 10 15 15 11 16 16 12 17 17 2 14 14 3 6 6 13 18 18 13 19 19 12 20 20 21 22 23 22 23 23 117.5644 116.4439 121.9241 117.8513 120.2243 122.413 119.1166 118.4702 116.4176 120.6579 122.9239 117.784 122.0442 120.1692 120.7671 120.646 118.5843 120.7725 117.6247 121.6025 125.8137 117.0415 117.1417 115.8214 121.7344 122.444 120.2562 119.739 120.0046 120.283 119.7465 119.9705 119.4502 120.1871 120.3626 110.2526 110.0961 110.3392 108.9419 110.1446 107.0022 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 9 9 5 5 10 10 9 9 24 24 25 25 7 7 8 8 5 5 8 8 5 5 7 7 1 1 4 4 5 5 15 15 4 4 16 16 4 4 17 17 1 1 1 2 2 2 7 7 18 18 8 8 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 5 5 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 4 6 2 14 1 14 3 6 2 6 2 6 1 6 1 6 11 16 11 16 12 17 12 17 10 15 10 15 2 3 2 3 13 18 13 18 13 19 13 19 21 22 23 21 22 23 12 20 12 20 11 20 11 -179.8923 0.3726 -0.0119 179.3208 -0.2302 -179.5623 -179.7505 0.1142 -179.8849 0.2514 -0.0977 180.0386 174.3788 -5.8928 -5.462 174.2665 179.8809 -0.7128 -0.2774 179.1289 -179.8038 0.3706 0.3492 -179.4764 -0.4711 178.9418 179.8116 -0.7755 0.2213 -179.923 -179.2031 0.6526 0.0143 179.8332 -179.4041 0.4149 -0.1581 179.8679 179.6605 -0.3135 170.4099 -69.3632 48.5214 -10.1982 110.0287 -132.0867 0.1826 -179.9723 -179.6359 0.2092 -0.1112 -179.9561 179.8627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 174.13779999999997 AuxInfo=1/0/N:14,13,11,12,7,8,6,9,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:25N2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s2;s2s3s6;s7;s8;s11s12;s9;s6;s7;s8;s11;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426274 0.000000 4.160588 2.353269 0.000000 2.429473 4.269639 4.968415 0.000000 1.368209 2.787712 3.700456 1.483027 0.000000 2.419497 2.443330 2.454097 2.517741 1.402330 0.000000 3.616669 5.138941 5.382769 1.404531 2.501754 3.038530 0.000000 2.927959 5.099503 6.072082 1.404088 2.501600 3.692178 2.430652 0.000000 1.373318 1.367142 3.592443 3.689242 2.346807 2.744205 4.769027 4.264999 0.000000 2.774708 1.381912 1.388544 3.790420 2.408966 1.416827 4.408435 4.843956 2.343125 0.000000 4.781324 6.499068 6.729844 2.424810 3.782652 4.395717 1.396730 2.800071 6.029950 5.785518 0.000000 4.287455 6.468792 7.290704 2.425078 3.783171 4.868792 2.800235 1.397501 5.642504 6.122832 2.422781 0.000000 5.052840 7.068973 7.574700 2.799927 4.282936 5.153492 2.423262 2.423076 6.397588 6.519414 1.399194 1.398254 0.000000 2.451665 2.447343 4.798537 4.879049 3.702974 4.235096 6.027922 5.183444 1.490949 3.705418 7.199588 6.513317 7.410220 0.000000 3.399288 3.425429 2.730224 2.757539 2.169602 1.082465 2.842472 3.990070 3.826428 2.186214 4.095572 4.957751 5.001473 5.317238 0.000000 3.904976 4.966183 4.885771 2.166720 2.715700 2.806408 1.089175 3.418771 4.841759 4.085191 2.157955 3.889340 3.409674 6.179383 2.439114 0.000000 2.681592 4.885102 6.150258 2.164071 2.709162 3.956179 3.418582 1.092064 3.908938 4.876771 3.892002 2.165679 3.414965 4.612334 4.455536 4.318972 0.000000 5.713743 7.266366 7.269457 3.411288 4.656321 5.078805 2.156455 3.888579 6.903610 6.451883 1.088529 3.408867 2.159693 8.109406 4.623302 2.482912 4.980470 0.000000 4.967426 7.217090 8.173630 3.411233 4.656294 5.794526 3.889077 2.156585 6.293371 6.982417 3.409862 1.088848 2.159967 7.001185 5.936634 4.978164 2.491207 4.308489 0.000000 6.115815 8.157671 8.620477 3.888717 5.371718 6.216910 3.409011 3.409263 7.469370 7.594265 2.159960 2.159566 1.088792 8.441099 6.000822 4.307328 4.314176 2.486916 2.488151 0.000000 3.369429 2.567504 4.794765 5.779925 4.492864 4.764398 6.841342 6.210578 2.159815 3.940287 8.077982 7.554973 8.392068 1.101262 5.828549 6.857359 5.682261 8.935936 8.080712 9.437567 0.000000 2.883016 3.066288 5.319697 5.205312 4.131304 4.730221 6.481617 5.264667 2.141885 4.259534 7.578413 6.573070 7.619833 1.102078 5.785718 6.766051 4.504950 8.556422 6.920997 8.622461 1.777283 0.000000 2.656732 3.281619 5.608381 4.942244 3.981651 4.746130 6.039276 5.149726 2.152234 4.430022 7.110176 6.377259 7.259081 1.101901 5.809981 6.247190 4.610512 8.006498 6.820478 8.242378 1.786899 1.770544 0.000000 4.769513 3.256773 1.004636 5.132796 4.057089 2.678184 5.299497 6.327260 4.404852 2.077206 6.584722 7.433547 7.545418 5.695098 2.551168 4.671792 6.556816 6.995602 8.371259 8.546869 5.737511 6.240775 6.438757 0.000000 4.709338 2.517524 1.010800 5.833126 4.480914 3.351245 6.303763 6.898523 3.876733 2.072773 7.670714 8.164743 8.503002 4.847537 3.726707 5.793592 6.886595 8.215537 9.021302 9.560867 4.615291 5.381519 5.711006 1.712264 0.000000 1.4220004 0.4053800 0.3292871 -9.94927 -9.91252 -9.90921 -9.90511 -9.90429 -9.90393 -9.90232 -9.90048 -9.88064 -0.90563 -0.85302 -0.79850 -0.77775 -0.72574 -0.68177 -0.67947 -0.65151 -0.59343 -0.57154 -0.54700 -0.53068 -0.49782 -0.48429 -0.45758 -0.43468 -0.41753 -0.40840 -0.40232 -0.39066 -0.37940 -0.37519 -0.35588 -0.34978 -0.33556 -0.33073 -0.30635 -0.30313 -0.29639 -0.25744 -0.23668 -0.22908 -0.21911 -0.20415 -0.18919 -0.06907 -0.04375 -0.03477 -0.01400 0.05915 0.08086 0.09669 0.10011 0.11377 0.11818 0.12708 0.13604 0.14304 0.15341 0.15816 0.16660 0.17536 0.19112 0.19570 0.20167 0.21041 0.21861 0.22260 0.22637 0.25387 0.25642 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02025 -13.99172 -13.98306 -9.98922 -9.96602 -9.94927 -9.91252 -9.90921 -9.90511 -9.90429 -9.90393 -9.90232 -9.90048 -9.88064 -0.90563 -0.85302 -0.79850 -0.77775 -0.72574 -0.68177 -0.67947 -0.65151 -0.59343 -0.57154 -0.54700 -0.53068 -0.49782 -0.48429 -0.45758 -0.43468 -0.41753 -0.40840 -0.40232 -0.39066 -0.37940 -0.37519 -0.35588 -0.34978 -0.33556 -0.33073 -0.30635 -0.30313 -0.29639 -0.25744 -0.23668 -0.22908 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15973 0.83030 0.88377 0.75561 0.97941 1.07971 0.87781 -0.00732 0.21643 0.29454 1.15974 0.83035 0.88595 0.73291 1.14019 0.90964 0.88543 0.30425 -0.08003 0.29906 1.15910 0.83127 0.82430 0.74501 0.98351 0.96706 1.19784 0.19622 0.16447 0.54066 1.17433 0.81381 0.75717 0.43111 0.90714 0.89516 0.81796 -0.11914 -0.12115 0.08446 1.17441 0.81385 0.77317 0.37660 0.93254 0.89002 0.74807 -0.10199 0.03598 0.22145 1.17423 0.81409 0.74304 0.50955 0.90099 0.93435 0.83465 0.06727 0.21385 0.26361 1.17436 0.81398 0.75241 0.54243 0.93198 0.88368 0.81360 0.07955 0.19835 0.21451 1.17437 0.81397 0.75479 0.54918 0.93220 0.88751 0.80125 0.07439 0.17815 0.22263 1.17450 0.81414 0.78530 0.34187 0.87137 0.90717 0.74043 0.15230 0.01929 0.20210 1.17446 0.81412 0.77940 0.25586 0.91774 0.85028 0.76508 0.14090 -0.04870 0.17329 1.17438 0.81411 0.75484 0.51044 0.92697 0.88832 0.80785 0.01973 0.13744 0.20399 1.17438 0.81411 0.75558 0.51219 0.92814 0.88932 0.80480 0.01344 0.13948 0.20026 1.17440 0.81413 0.75683 0.51579 0.94520 0.87488 0.79789 0.15163 0.04635 0.16058 1.17416 0.81429 0.72746 0.70186 0.93141 0.88968 0.92876 0.21275 0.16702 0.21783 0.51713 0.23567 0.51973 0.23435 0.51377 0.22182 0.51964 0.25014 0.51918 0.24890 0.51925 0.24814 0.50764 0.24944 0.50654 0.25554 0.50643 0.25111 0.50233 0.19275 0.49289 0.18328 0.0139 -3.1679 -0.0626 3.1686 -72.1185 -67.8211 -84.9506 -6.0748 1.0454 -3.9075 2.8449 7.1423 -9.9872 -6.0748 1.0454 -3.9075 -30.1102 -32.8673 -0.1438 30.4387 -22.5936 2.2496 -2.8114 5.0962 -2.2901 11.4802 -2993.8695 -827.6269 -195.9298 -133.5880 2.5776 -91.4104 -11.6015 0.8331 -9.7490 -560.8180 -617.9005 -188.7156 -34.9243 -1.2693 9.6957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:14,13,11,12,7,8,6,9,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:25N2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s2;s2s3s6;s7;s8;s11s12;s9;s6;s7;s8;s11;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432581 0.000000 4.159027 2.333623 0.000000 2.444769 4.298863 5.006238 0.000000 1.381763 2.807014 3.713225 1.493688 0.000000 2.427387 2.445623 2.457318 2.552838 1.411876 0.000000 3.764052 5.240131 5.370103 1.421739 2.555203 3.025680 0.000000 2.802727 5.100926 6.217324 1.421698 2.513751 3.820439 2.443289 0.000000 1.365142 1.367275 3.572261 3.696435 2.349178 2.733421 4.898962 4.166937 0.000000 2.781339 1.375327 1.379116 3.828651 2.428378 1.424358 4.445469 4.938192 2.331474 0.000000 4.904535 6.602804 6.767402 2.462106 3.844637 4.434581 1.410367 2.821197 6.142668 5.853436 0.000000 4.211374 6.492196 7.456945 2.461525 3.816575 5.010065 2.820943 1.409663 5.575660 6.235259 2.443548 0.000000 5.090761 7.145285 7.700629 2.850468 4.343747 5.264950 2.449717 2.449498 6.432415 6.627576 1.414683 1.414754 0.000000 2.452985 2.456079 4.789145 4.894766 3.720764 4.243151 6.208106 5.021564 1.509786 3.708254 7.350069 6.378869 7.430190 0.000000 3.426682 3.426970 2.722252 2.822629 2.196523 1.092764 2.745788 4.224973 3.825921 2.188006 4.101920 5.208820 5.166830 5.335698 0.000000 4.155046 5.130009 4.792305 2.192721 2.798865 2.720110 1.095152 3.444964 5.078820 4.104319 2.160206 3.915818 3.431560 6.504877 2.079564 0.000000 2.389432 4.815757 6.307759 2.158677 2.676857 4.084156 3.423189 1.093849 3.678393 4.953446 3.914719 2.190823 3.450622 4.256766 4.721319 4.336679 0.000000 5.883354 7.393848 7.266716 3.451294 4.726050 5.088302 2.173294 3.916987 7.063994 6.507210 1.095806 3.438394 2.180035 8.334787 4.547951 2.477949 5.010443 0.000000 4.835174 7.217965 8.381931 3.450761 4.685747 5.963380 3.916692 2.172701 6.171506 7.110477 3.438112 1.095756 2.179691 6.764581 6.246408 5.011566 2.526624 4.346487 0.000000 6.157045 8.240331 8.762405 3.946273 5.439519 6.339686 3.442651 3.443474 7.507185 7.713431 2.181992 2.183936 1.095805 8.458921 6.181748 4.332685 4.361574 2.513662 2.516044 0.000000 3.365266 2.528978 4.726960 5.795026 4.498337 4.742958 7.043790 6.045120 2.154005 3.898643 8.255589 7.421059 8.426718 1.100156 5.810135 7.221974 5.320114 9.202245 7.836988 9.472589 0.000000 2.822897 3.121188 5.386707 5.141072 4.099768 4.732408 6.457891 5.145598 2.156267 4.298298 7.529682 6.439178 7.529012 1.105788 5.806407 6.810562 4.340758 8.525403 6.752924 8.523612 1.795245 0.000000 2.683697 3.251699 5.540609 4.987067 4.011742 4.741327 6.364762 4.869571 2.157515 4.397544 7.393791 6.153029 7.310393 1.103361 5.813555 6.794058 3.979983 8.423914 6.408316 8.292119 1.806609 1.775865 0.000000 4.802161 3.276792 1.015778 5.193383 4.093795 2.701857 5.285098 6.513392 4.421199 2.101266 6.630653 7.645222 7.703039 5.724975 2.541542 4.535091 6.761442 6.985444 8.635025 8.723214 5.723828 6.298993 6.438796 0.000000 4.691385 2.476930 1.018056 5.867807 4.489905 3.358205 6.336123 6.999096 3.837214 2.061614 7.740904 8.291695 8.623135 4.807119 3.730735 5.797614 6.971596 8.270067 9.171031 9.696728 4.514485 5.417059 5.616920 1.763340 0.000000 1.4223560 0.4067219 0.3171883 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5230 LenP2D= 17915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.03D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -589.025316991548 -589.098348529346 -0.073031537798 -589.238512169794 -0.140163640448 -589.244849987926 -0.006337818132 -589.252629377777 -0.007779389852 -589.254115787843 -0.001486410065 -589.254196114872 -0.000080327029 -589.254202862644 -0.000006747772 -589.254204630554 -0.000001767910 -589.254255698862 -0.000051068307 -589.254255916303 -0.000000217442 -589.254255885625 0.000000030678 -589.254255957585 -0.000000071960 -589.254255961592 -0.000000004007 -589.254255961863 -0.000000000271 -589.254255961893 -0.000000000030 -589.254255961904 -0.000000000012 -589.254255962 17 5.866882033913e+02 -2.967917540357e+03 9.933827646456e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45421570e-03 -1.24636185e+00 -2.46260375e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005573082 0.011546844 -0.000738653 0.000418364 -0.004561326 -0.002011810 -0.003911387 0.007970935 0.006821072 0.012379678 -0.001059447 0.000259797 -0.000961059 0.002522805 0.001000243 0.003162014 -0.001079055 0.001949853 0.001758195 -0.006267893 0.000433617 0.003298621 0.008835969 -0.003087360 -0.008373277 -0.013717708 -0.000105647 0.010781059 0.003165143 -0.002512890 -0.005144916 -0.007761793 0.004558616 -0.002816920 0.008053789 -0.004597369 -0.011313492 -0.000815230 0.000340826 0.006617423 0.010181058 0.004298304 -0.003454940 -0.006629273 -0.002052753 0.002570002 -0.002858317 0.002425492 0.002366982 0.000337464 0.000018152 -0.002673351 -0.003423792 0.002511086 -0.002388070 0.003309624 -0.002275479 -0.004884145 0.000016689 0.000085566 -0.000188112 -0.003212968 -0.001187813 -0.000893807 0.001486189 -0.002619369 -0.002666734 -0.000436331 -0.000334336 -0.006919333 -0.011325992 -0.002520009 0.007664124 0.005722616 -0.000659137 0.013717708 0.005140543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.250079118950 -589.260139293630 -0.010060174680 -589.260171241488 -0.000031947858 -589.260174850336 -0.000003608849 -589.260180570293 -0.000005719957 -589.260190039954 -0.000009469661 -589.260190150557 -0.000000110603 -589.260190171028 -0.000000020471 -589.260190288366 -0.000000117337 -589.260190297273 -0.000000008907 -589.260190297341 -0.000000000068 -589.260190297402 -0.000000000060 -589.260190297400 0.000000000002 -589.260190297 13 5.863287215821e+02 -2.959336739573e+03 9.893283096972e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.022451 -13.990456 -13.983321 -9.989554 -9.965367 -9.953541 -9.917431 -9.911235 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15972 0.83031 0.88163 0.75964 0.98160 1.07669 0.88053 0.00161 0.21471 0.30348 1.15973 0.83035 0.88617 0.73006 1.13681 0.91166 0.89065 0.29787 -0.08363 0.30952 1.15906 0.83134 0.81869 0.74223 0.98171 0.96801 1.20428 0.21416 0.17016 0.54132 1.17437 0.81382 0.75484 0.46557 0.89765 0.92567 0.77647 -0.10681 -0.24934 0.22021 1.17444 0.81385 0.77224 0.37907 0.92560 0.88610 0.74258 -0.11068 0.02805 0.21283 1.17423 0.81411 0.73979 0.52117 0.89551 0.93253 0.83374 0.05249 0.19152 0.27270 1.17438 0.81401 0.75138 0.55456 0.92475 0.93023 0.75808 0.05672 0.14867 0.24810 1.17440 0.81398 0.75504 0.56398 0.93147 0.94446 0.73043 0.05165 0.18216 0.22246 1.17451 0.81414 0.78392 0.34954 0.87132 0.91024 0.73522 0.15930 0.01560 0.20920 1.17445 0.81408 0.77893 0.25092 0.91758 0.85518 0.76397 0.13628 -0.06116 0.18399 1.17441 0.81411 0.75357 0.52859 0.91972 0.93054 0.75604 0.03415 0.08854 0.24811 1.17441 0.81412 0.75404 0.53236 0.92219 0.93232 0.75117 0.00706 0.09655 0.24966 1.17443 0.81415 0.75726 0.52981 0.93962 0.91172 0.74595 0.14707 -0.02775 0.24351 1.17419 0.81429 0.72749 0.70468 0.92923 0.88141 0.92738 0.21442 0.16627 0.21561 0.51466 0.27313 0.51916 0.26797 0.50949 0.20249 0.51633 0.25865 0.51601 0.25656 0.51587 0.25514 0.50836 0.24973 0.50543 0.25823 0.50628 0.25763 0.49390 0.19155 0.48680 0.18178 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 24 25 N N N C C C C C C C C C C C H H H H H H H H H H H -0.089914 -0.069176 -0.630954 0.327549 0.175919 -0.427798 -0.360869 -0.370016 -0.022977 0.185788 -0.247766 -0.233874 -0.235775 -0.754971 0.212207 0.212866 0.288015 0.225019 0.227427 0.228997 0.241904 0.236339 0.236092 0.314546 0.331423 0.00000 2.47051511e-02 -1.28020999e+00 8.02164251e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0628 -3.2540 0.2039 3.2610 -71.4577 -65.4726 -87.4048 -6.9162 0.5686 -0.8365 3.3207 9.3058 -12.6264 -6.9162 0.5686 -0.8365 -28.8808 -33.7158 -7.6554 22.7131 -26.0838 -0.3699 5.2683 4.6268 1.5345 -4.7014 -3031.6684 -887.8006 -104.9926 -140.2958 0.8889 -92.2068 11.2750 -20.5444 20.6259 -567.9749 -639.2871 -203.2360 -3.0977 3.5219 7.7938 0 -589.2601903 5.576E-9 1.033E-4 2.4688385,6.9186162,-9.3874548,-5.1420498,0.4227281,-0.6219103 C01 [X(C11H11N3)] 0.0247052 -1.28021 0.0802164 @ -0.000218997 0.000115727 -0.000079033 -0.000020296 -0.000168255 0.000040884 -0.000066401 0.000023729 -0.000068527 0.000064007 -0.000009658 0.000000914 0.000006949 0.000094888 -0.000059275 -0.000313580 -0.000199312 0.000042980 0.000228774 -0.000115774 0.000041670 0.000250715 -0.000063893 -0.000022474 -0.000053526 0.000047823 0.000083511 0.000323512 0.000122467 -0.000072766 -0.000185651 0.000085650 0.000022728 -0.000034006 0.000114193 -0.000015172 0.000008873 -0.000064334 -0.000011850 0.000052285 0.000038866 -0.000067724 -0.000285884 -0.000039458 0.000022008 0.000305455 -0.000067594 -0.000000215 -0.000039481 0.000063308 0.000035460 0.000009646 -0.000003795 -0.000000784 0.000002211 0.000016513 0.000001399 -0.000008672 0.000013126 -0.000000050 0.000008291 -0.000013622 0.000001679 -0.000027750 0.000004564 0.000023569 0.000000015 -0.000014005 0.000030836 -0.000001709 0.000010688 0.000020064 -0.000004780 0.000008157 0.000030168 174.13779999999997 AuxInfo=1/0/N:14,13,11,12,7,8,6,9,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:25N2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s2;s2s3s6;s7;s8;s11s12;s9;s6;s7;s8;s11;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000256705 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.13779999999997 0 1 AuxInfo=1/0/N:14,13,11,12,7,8,6,9,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:25N2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s2;s2s3s6;s7;s8;s11s12;s9;s6;s7;s8;s11;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10936.inp" -scrdir="/scratch/" chk=000256705-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 000256705 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 14 14 14 12 12 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 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 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 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| 0.000322 0.000104 0.132246 0.034625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.943169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.4195164273 162 380 162 49 49 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 25 25 25 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 0 0 174.13779999999997 AuxInfo=1/0/N:14,13,11,12,7,8,6,9,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:25N2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s2;s2s3s6;s7;s8;s11s12;s9;s6;s7;s8;s11;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432581 0.000000 4.159027 2.333622 0.000000 2.444769 4.298863 5.006239 0.000000 1.381762 2.807014 3.713225 1.493688 0.000000 2.427387 2.445623 2.457318 2.552838 1.411877 0.000000 3.764052 5.240131 5.370103 1.421739 2.555203 3.025680 0.000000 2.802727 5.100927 6.217325 1.421698 2.513751 3.820440 2.443290 0.000000 1.365141 1.367275 3.572261 3.696435 2.349177 2.733421 4.898962 4.166937 0.000000 2.781338 1.375326 1.379116 3.828651 2.428378 1.424358 4.445470 4.938193 2.331474 0.000000 4.904534 6.602804 6.767402 2.462105 3.844637 4.434581 1.410366 2.821196 6.142667 5.853436 0.000000 4.211374 6.492196 7.456945 2.461525 3.816574 5.010066 2.820943 1.409663 5.575660 6.235259 2.443547 0.000000 5.090762 7.145285 7.700629 2.850468 4.343747 5.264951 2.449717 2.449499 6.432415 6.627577 1.414682 1.414754 0.000000 2.452985 2.456079 4.789144 4.894767 3.720764 4.243151 6.208106 5.021564 1.509786 3.708253 7.350068 6.378869 7.430191 0.000000 3.426682 3.426971 2.722253 2.822628 2.196524 1.092764 2.745788 4.224973 3.825921 2.188006 4.101920 5.208819 5.166829 5.335698 0.000000 4.155046 5.130009 4.792305 2.192721 2.798865 2.720110 1.095151 3.444964 5.078820 4.104320 2.160205 3.915817 3.431560 6.504877 2.079564 0.000000 2.389433 4.815757 6.307758 2.158676 2.676857 4.084156 3.423189 1.093849 3.678392 4.953446 3.914718 2.190823 3.450622 4.256766 4.721318 4.336679 0.000000 5.883355 7.393849 7.266717 3.451294 4.726051 5.088303 2.173294 3.916987 7.063995 6.507210 1.095807 3.438394 2.180035 8.334788 4.547952 2.477949 5.010443 0.000000 4.835175 7.217966 8.381931 3.450761 4.685747 5.963381 3.916693 2.172701 6.171506 7.110478 3.438112 1.095757 2.179692 6.764582 6.246408 5.011566 2.526624 4.346487 0.000000 6.157045 8.240331 8.762405 3.946272 5.439519 6.339686 3.442651 3.443474 7.507185 7.713431 2.181992 2.183936 1.095805 8.458921 6.181747 4.332684 4.361574 2.513662 2.516044 0.000000 3.365266 2.528978 4.726960 5.795026 4.498337 4.742957 7.043790 6.045120 2.154005 3.898642 8.255588 7.421059 8.426718 1.100155 5.810135 7.221975 5.320114 9.202245 7.836988 9.472589 0.000000 2.822898 3.121188 5.386707 5.141072 4.099768 4.732409 6.457892 5.145599 2.156267 4.298298 7.529682 6.439178 7.529013 1.105787 5.806407 6.810563 4.340759 8.525404 6.752924 8.523612 1.795245 0.000000 2.683697 3.251699 5.540609 4.987067 4.011741 4.741327 6.364762 4.869571 2.157515 4.397543 7.393790 6.153029 7.310394 1.103361 5.813554 6.794058 3.979983 8.423915 6.408316 8.292119 1.806609 1.775864 0.000000 4.802160 3.276792 1.015778 5.193383 4.093796 2.701856 5.285097 6.513392 4.421199 2.101266 6.630653 7.645222 7.703039 5.724974 2.541542 4.535091 6.761441 6.985444 8.635025 8.723214 5.723828 6.298993 6.438796 0.000000 4.691385 2.476930 1.018057 5.867808 4.489906 3.358205 6.336123 6.999097 3.837214 2.061614 7.740904 8.291695 8.623135 4.807119 3.730736 5.797615 6.971596 8.270067 9.171032 9.696728 4.514485 5.417059 5.616920 1.763340 0.000000 C11H11N3 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 0 0 174.13779999999997 AuxInfo=1/0/N:14,13,11,12,7,8,6,9,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2/rA:25N2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1s4;s5;s4;s4;s1s2;s2s3s6;s7;s8;s11s12;s9;s6;s7;s8;s11;s12;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4223562 0.4067219 0.3171883 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= 5671 NPrTT= 29247 LenC2= 5230 LenP2D= 17915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.03D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -589.040813050320 -589.109236209614 -0.068423159294 -589.243024842624 -0.133788633010 -589.250337177219 -0.007312334595 -589.258570222829 -0.008233045610 -589.260092288248 -0.001522065419 -589.260168614915 -0.000076326667 -589.260176324861 -0.000007709947 -589.260178312798 -0.000001987937 -589.260187409029 -0.000009096231 -589.260187611698 -0.000000202669 -589.260187575341 0.000000036358 -589.260187647995 -0.000000072654 -589.260187653079 -0.000000005084 -589.260187653384 -0.000000000305 -589.260187653410 -0.000000000026 -589.260187653407 0.000000000003 -589.260187653 17 5.863287455185e+02 -2.959336784843e+03 9.893283352435e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.10D-15 1.28D-09 XBig12= 5.16D+02 1.65D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.10D-15 1.28D-09 XBig12= 1.01D+02 2.82D+00. 75 vectors produced by pass 2 Test12= 7.10D-15 1.28D-09 XBig12= 4.65D-01 9.74D-02. 75 vectors produced by pass 3 Test12= 7.10D-15 1.28D-09 XBig12= 1.48D-04 1.30D-03. 55 vectors produced by pass 4 Test12= 7.10D-15 1.28D-09 XBig12= 3.04D-08 2.36D-05. 9 vectors produced by pass 5 Test12= 7.10D-15 1.28D-09 XBig12= 3.58D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 7.10D-15 1.28D-09 XBig12= 1.22D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 366 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.565 7.885 157.977 -0.032 -1.076 60.494 401.891 30.443 339.457 0.404 -3.865 92.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT976.800S 2018-02-23T20:07:53.000+01:00 -14.02245 -13.99046 -13.98332 -9.98955 -9.96537 -9.95354 -9.91743 -9.91123 -9.90986 -9.90888 -9.90851 -9.90544 -9.89955 -9.88049 -0.90569 -0.85210 -0.79521 -0.77222 -0.72203 -0.67786 -0.67524 -0.64778 -0.59203 -0.57214 -0.54384 -0.52928 -0.49676 -0.48199 -0.45634 -0.43612 -0.41777 -0.40694 -0.39417 -0.39071 -0.37483 -0.37093 -0.35185 -0.35002 -0.33509 -0.33461 -0.30695 -0.30011 -0.29926 -0.26061 -0.23583 -0.22703 -0.21400 -0.20251 -0.19213 -0.07810 -0.04651 -0.03108 -0.00633 0.05421 0.07519 0.08721 0.10080 0.11567 0.12042 0.12441 0.13166 0.13811 0.15156 0.15715 0.17376 0.18082 0.19352 0.19690 0.20417 0.21184 0.21298 0.22420 0.23190 0.25551 0.25721 0.26706 0.27437 0.28343 0.28720 0.29111 0.30348 0.31575 0.31911 0.33123 0.33312 0.35058 0.35374 0.36863 0.37354 0.37634 0.38135 0.38573 0.39443 0.39838 0.40388 0.41200 0.41423 0.41625 0.43163 0.44842 0.44962 0.48400 0.48467 0.49145 0.50665 0.52874 0.53703 0.56007 0.58991 0.60393 0.61255 0.61751 0.62237 0.64842 0.65739 0.68948 0.69598 0.70780 0.72534 0.77534 0.79421 0.82613 0.87393 0.89235 0.90344 0.91679 0.93015 0.93649 0.96075 0.97672 0.99404 1.02104 1.03148 1.06152 1.07829 1.11060 1.13951 1.14520 1.19129 1.21098 1.25345 1.29133 1.32601 1.34492 1.39749 1.43905 1.49130 1.52212 22.30009 22.45991 22.46906 22.52712 22.55903 22.61123 22.64364 22.67953 22.69482 22.73352 22.78253 31.46451 31.54345 31.56955 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 24 25 N N N C C C C C C C C C C C H H H H H H H H H H H -0.089892 -0.069162 -0.630949 0.327547 0.175909 -0.427770 -0.360919 -0.369975 -0.022954 0.185751 -0.247760 -0.233893 -0.235759 -0.754994 0.212197 0.212869 0.287996 0.225021 0.227433 0.228989 0.241907 0.236347 0.236097 0.314541 0.331421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N C C C C C C C C C C C -0.089892 -0.069162 0.015014 0.327547 0.175909 -0.215572 -0.148050 -0.081979 -0.022954 0.185751 -0.022738 -0.006460 -0.006770 -0.040642 0.00000 -3.16335017e-02 -1.28234474e+00 -2.33305828e-02 2.19565105e+02 7.88475726e+00 1.57976758e+02 -3.16995162e-02 -1.07631116e+00 6.04941220e+01 -6.3868 -3.3895 -0.0008 -0.0004 -0.0003 4.1489 14.5314 46.8352 83.2057 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 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|A|A|A|A|A|A 14.1475 46.8147 83.2051 130.1721 166.9377 203.6182 228.0389 264.8189 326.0742 339.2647 401.0884 412.8404 458.8003 509.2380 520.0848 544.2412 577.1198 605.0890 616.9859 652.4255 665.8203 697.0597 755.1841 787.8926 847.9422 852.0288 868.5695 931.6205 939.2278 969.9171 986.6778 987.9228 994.6878 1011.8126 1028.7467 1050.8606 1076.4171 1078.8798 1102.0079 1171.5145 1190.6834 1233.4612 1274.1312 1312.6514 1353.8997 1380.2200 1389.5852 1397.9138 1427.9825 1441.2579 1457.9513 1468.2122 1488.5725 1516.6986 1575.4899 1589.5318 1613.1149 1619.1451 2996.6482 3081.2955 3124.2243 3129.2754 3134.0533 3146.8705 3159.5154 3163.3929 3171.6674 3547.4042 3703.2999 3.6926 1.0261 4.9549 4.1877 3.4078 4.3012 5.6261 3.3136 4.0870 4.0727 2.7692 1.1914 3.4588 3.1938 1.1344 7.1527 5.3064 2.7064 6.3975 6.2667 6.2571 1.6351 3.0173 1.8130 5.0639 1.4374 1.7342 8.1380 1.4634 2.1863 1.3766 4.0519 2.9710 1.3414 2.0657 1.6183 2.0644 1.6148 2.0290 1.0595 1.1377 2.2749 3.8510 1.5085 2.9955 1.9374 4.3113 2.6345 2.7941 2.6708 1.0675 1.2035 2.7659 6.1102 3.2265 6.2325 5.6682 1.5426 1.0383 1.0954 1.0846 1.1005 1.0882 1.0936 1.0966 1.0918 1.0981 1.0449 1.1046 0.0004 0.0013 0.0202 0.0418 0.0560 0.1051 0.1724 0.1369 0.2560 0.2762 0.2625 0.1196 0.4290 0.4880 0.1808 1.2483 1.0413 0.5838 1.4349 1.5716 1.6343 0.4681 1.0139 0.6631 2.1452 0.6148 0.7709 4.1614 0.7606 1.2118 0.7896 2.3300 1.7319 0.8091 1.2881 1.0529 1.4093 1.1074 1.4518 0.8567 0.9504 2.0392 3.6835 1.5315 3.2351 2.1745 4.9049 3.0332 3.3569 3.2686 1.3369 1.5286 3.6110 8.2814 4.7186 9.2780 8.6902 2.3827 5.4932 6.1276 6.2373 6.3491 6.2978 6.3809 6.4494 6.4372 6.5080 7.7470 8.9253 0.6767 0.7918 1.3123 1.5213 2.6331 9.0008 0.0806 2.6574 2.3196 2.7675 1.2486 183.3702 4.6780 1.8799 112.0547 3.3196 10.4441 11.5154 0.1984 7.4699 0.0384 54.6329 9.4675 56.7568 8.8268 7.2266 20.4123 8.1756 3.0284 1.3876 0.3045 0.0614 2.6405 1.4255 9.7018 9.0919 11.6543 7.8865 0.7714 2.4436 11.7414 54.8296 14.4648 3.6782 8.1761 4.6321 18.7770 125.9866 13.2562 19.4204 15.2635 14.8712 37.8371 194.3134 339.0862 2.0580 14.7596 486.8278 11.1077 15.0137 1.3249 13.5865 8.5396 30.1675 11.4146 25.9452 18.8467 98.0041 32.4357 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.02 0.21 0.00 -0.01 -0.21 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.01 0.21 0.00 -0.02 -0.22 0.00 -0.01 -0.01 0.00 -0.01 0.15 0.01 0.01 -0.17 -0.01 0.04 0.41 0.00 -0.02 -0.35 -0.01 0.03 0.38 0.00 -0.03 -0.39 0.00 -0.01 -0.02 0.00 0.00 0.13 -0.01 -0.07 0.18 0.00 0.04 0.19 0.01 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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