Gaussian 09 GINC-KIMIK2033 CBGUSER 000147861 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15789999999993 0 1 AuxInfo=1/0/N:14,16,15,13,12,17,8,10,9,7,11,6,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.2,14.2,15.2,16.2/rA:25NN2N2N2N2N1C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s4;s5;s1;s7;s2s7;s3s8;s1s2s4;s9;s10s12;s1;s8;s15;s3s16;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28107.inp" -scrdir="/scratch/" chk=000147861.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147861 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 1 1 2 2 3 3 4 4 5 7 7 8 8 9 10 12 12 13 14 14 14 15 15 16 16 17 7 11 14 9 11 10 17 5 11 6 8 9 10 15 12 13 13 18 19 20 21 22 16 23 17 24 25 1.3732 1.3666 1.4469 1.3754 1.3135 1.3456 1.3556 1.2681 1.3546 1.1413 1.4123 1.3915 1.4113 1.4046 1.4022 1.3929 1.4044 1.0856 1.0895 1.0925 1.0923 1.0926 1.386 1.0792 1.383 1.0838 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 7 7 11 9 10 5 1 1 8 7 7 10 2 2 7 3 3 8 1 1 2 9 9 13 10 10 12 1 1 1 20 20 21 8 8 16 15 15 17 3 3 16 1 1 1 2 3 4 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 15 15 15 16 16 16 17 17 17 11 14 14 11 17 11 8 9 9 10 15 15 7 12 12 8 13 13 2 4 4 13 18 18 12 19 19 20 21 22 21 22 22 16 23 23 17 24 24 16 25 25 107.9223 127.9819 124.0958 104.9881 118.275 114.6674 133.4001 104.1066 122.4932 118.3802 122.0089 119.6108 111.0646 129.9714 118.9641 120.8535 120.4087 118.7379 111.9184 119.9368 128.1448 118.7855 120.9903 120.2241 122.6391 119.3717 117.9893 108.5885 111.0118 108.5815 108.1134 112.4582 108.1101 119.1138 124.2002 116.686 117.6663 121.2047 121.129 124.4806 114.879 120.6404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 4 4 5 5 6 6 18 18 -1 -2 178.5094 estimate D2E/DX2|estimate D2E/DX2 180.013 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 D58 D59 D60 11 11 14 14 7 7 14 14 7 7 7 11 11 11 11 11 9 9 17 17 10 10 5 5 1 1 9 9 1 1 8 8 7 7 15 15 7 7 10 10 2 2 7 7 3 3 8 8 9 9 18 18 8 8 23 23 15 15 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 7 7 7 7 11 11 11 11 14 14 14 14 14 14 9 9 11 11 10 10 17 17 11 11 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 8 9 8 9 2 4 2 4 20 21 22 20 21 22 7 12 1 4 8 13 16 25 1 2 10 15 10 15 2 12 2 12 3 13 3 13 16 23 16 23 13 18 13 18 12 19 12 19 10 19 10 19 17 24 17 24 3 25 3 25 179.9852 -0.0179 0.0083 -179.9948 0.0196 -179.9592 179.9976 0.0189 61.2831 -179.9953 -61.2822 -118.6904 0.0312 118.7443 0.0001 -179.9902 -0.012 179.9646 -0.0043 179.9891 0.0116 -179.999 179.9814 0.0064 -179.9897 -0.0084 0.0138 179.9952 0.0112 -179.9973 -179.9914 0.0 179.9804 -0.0131 -0.0014 -179.995 -179.9806 0.0203 0.0005 -179.9985 179.9755 -0.0059 -0.0141 -179.9955 -179.9944 0.0068 -0.0008 -179.9996 0.0147 -179.9864 179.9963 -0.0049 0.0059 179.9982 -179.995 -0.0027 -0.0125 179.9987 179.9953 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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= 7021 NPrTT= 36966 LenC2= 6378 LenP2D= 21941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.96D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01072 0.01628 0.01990 0.01994 0.02036 0.02045 0.02078 0.02085 0.02093 0.02113 0.02123 0.02151 0.02244 0.02286 0.02290 0.02293 0.02304 0.02319 0.02408 0.04717 0.07455 0.07796 0.10791 0.12932 0.15992 0.16000 0.16000 0.16000 0.16002 0.16038 0.16158 0.21993 0.22270 0.22702 0.23518 0.24645 0.24961 0.24994 0.25000 0.25150 0.25852 0.26485 0.34505 0.34518 0.34524 0.34876 0.35319 0.35370 0.35522 0.36221 0.38426 0.38771 0.40568 0.42628 0.43419 0.43957 0.44710 0.44728 0.46058 0.46838 0.47244 0.49431 0.50263 0.52333 0.53722 0.54327 0.60609 0.78021 1.33403 RFO step: Lambda=-6.41567441D-06. 1 2 3 0.00177203 0.00000105 0.00000000 0.00000060 0.00000003 0.00000003 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 R27 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 A42 A43 A44 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 D58 D59 D60 2.66663 2.64799 2.77298 2.65693 2.54326 2.62105 2.54910 2.39745 2.65841 2.23330 2.70426 2.70428 2.75913 2.70690 2.69545 2.72485 2.62928 2.06670 2.06637 2.08635 2.07960 2.08635 2.64250 2.06563 2.69840 2.06823 2.07208 1.84671 2.25346 2.18301 1.81300 2.06538 2.08398 2.31554 1.83511 2.13254 2.01932 2.21775 2.04612 1.93840 2.23394 2.11085 2.13109 2.03959 2.11250 1.99156 2.05849 2.23313 2.06699 2.08717 2.12903 2.12417 2.03364 2.12538 1.93374 1.88645 1.93374 1.89920 1.91073 1.89919 2.08945 2.10886 2.08487 2.07931 2.11101 2.09286 2.15502 2.02703 2.10114 3.31091 3.14160 3.14155 -0.00004 0.00000 -3.14159 0.00004 -3.14158 -3.14159 -0.00002 1.06223 -3.14155 -1.06216 -2.07932 0.00008 2.07948 0.00000 -3.14159 -0.00002 -3.14159 -0.00001 3.14158 0.00001 3.14159 -3.14156 0.00001 3.14157 -0.00002 -0.00002 3.14157 0.00002 -3.14157 -3.14157 0.00002 -3.14159 0.00001 0.00000 -3.14158 3.14159 -0.00002 0.00000 3.14158 3.14157 0.00000 -0.00002 -3.14159 -3.14159 0.00000 -0.00001 3.14159 0.00001 -3.14158 3.14158 -0.00001 0.00001 -3.14159 -3.14157 0.00001 -0.00001 -3.14159 3.14159 0.00001 -0.00043 -0.00034 -0.00005 -0.00017 -0.00054 0.00006 -0.00016 -0.00028 -0.00054 -0.00097 -0.00033 -0.00067 -0.00073 -0.00023 -0.00009 -0.00028 0.00016 -0.00007 -0.00001 -0.00003 -0.00010 -0.00003 -0.00015 0.00010 -0.00007 -0.00008 -0.00002 -0.00016 -0.00032 0.00049 -0.00012 -0.00005 0.00022 -0.00021 0.00014 0.00006 0.00011 -0.00044 0.00033 -0.00001 -0.00003 0.00004 -0.00011 0.00008 0.00003 0.00015 0.00013 -0.00029 -0.00018 0.00003 0.00015 -0.00006 -0.00001 0.00008 0.00003 0.00002 0.00003 -0.00004 0.00000 -0.00004 -0.00015 0.00006 0.00009 -0.00006 0.00009 -0.00004 0.00003 0.00000 -0.00003 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00006 0.00005 -0.00015 0.00003 -0.00014 0.00010 0.00012 -0.00008 -0.00015 0.00000 0.00014 0.00004 -0.00012 0.00002 -0.00005 0.00007 0.00001 0.00002 0.00001 0.00004 0.00001 0.00016 0.00008 -0.00007 0.00003 0.00002 -0.00003 -0.00006 0.00009 0.00000 0.00004 -0.00013 -0.00002 0.00004 -0.00002 0.00016 -0.00026 0.00010 -0.00002 0.00015 -0.00014 -0.00005 0.00021 -0.00016 0.00001 0.00009 -0.00010 0.00009 0.00014 -0.00024 0.00006 0.00030 -0.00036 0.00007 -0.00012 0.00007 -0.00002 0.00000 -0.00002 -0.00008 0.00014 -0.00006 0.00001 -0.00011 0.00010 -0.00002 -0.00014 0.00016 0.00078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00081 -0.00019 -0.00021 -0.00094 0.00024 -0.00039 -0.00056 -0.00094 -0.00058 -0.00067 -0.00160 -0.00179 -0.00033 -0.00021 -0.00057 0.00033 -0.00022 -0.00006 -0.00014 -0.00039 -0.00014 -0.00046 0.00005 -0.00010 -0.00029 -0.00009 -0.00063 -0.00101 0.00164 -0.00033 -0.00018 0.00101 -0.00052 0.00053 -0.00001 0.00010 -0.00115 0.00105 -0.00010 -0.00036 0.00045 -0.00043 0.00013 0.00030 0.00053 0.00047 -0.00100 -0.00069 -0.00021 0.00090 -0.00016 -0.00053 0.00070 0.00021 0.00020 0.00020 -0.00048 0.00031 -0.00047 -0.00054 0.00018 0.00036 -0.00015 0.00063 -0.00047 0.00026 0.00015 -0.00041 -0.00263 0.00001 0.00004 0.00005 0.00000 0.00001 -0.00006 -0.00002 -0.00002 0.00002 0.00034 0.00001 -0.00033 0.00030 -0.00004 -0.00037 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00072 -0.00074 -0.00014 -0.00036 -0.00091 0.00010 -0.00030 -0.00044 -0.00102 -0.00073 -0.00067 -0.00146 -0.00175 -0.00045 -0.00019 -0.00063 0.00040 -0.00021 -0.00005 -0.00013 -0.00035 -0.00012 -0.00030 0.00013 -0.00017 -0.00026 -0.00007 -0.00066 -0.00107 0.00173 -0.00034 -0.00014 0.00089 -0.00054 0.00057 -0.00003 0.00026 -0.00142 0.00115 -0.00012 -0.00020 0.00032 -0.00048 0.00034 0.00015 0.00055 0.00055 -0.00110 -0.00060 -0.00007 0.00066 -0.00010 -0.00023 0.00033 0.00028 0.00009 0.00027 -0.00049 0.00031 -0.00049 -0.00063 0.00032 0.00031 -0.00014 0.00052 -0.00038 0.00024 0.00001 -0.00025 -0.00185 0.00001 0.00004 0.00005 0.00000 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00040 0.00001 -0.00037 0.00035 -0.00003 -0.00042 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 2.66591 2.64725 2.77284 2.65657 2.54235 2.62116 2.54880 2.39701 2.65740 2.23256 2.70359 2.70283 2.75737 2.70645 2.69526 2.72422 2.62968 2.06649 2.06633 2.08622 2.07925 2.08622 2.64220 2.06575 2.69823 2.06797 2.07201 1.84605 2.25240 2.18474 1.81266 2.06524 2.08486 2.31499 1.83568 2.13251 2.01958 2.21633 2.04727 1.93828 2.23374 2.11117 2.13061 2.03993 2.11265 1.99211 2.05905 2.23203 2.06639 2.08710 2.12969 2.12407 2.03341 2.12571 1.93402 1.88653 1.93402 1.89870 1.91104 1.89871 2.08883 2.10918 2.08518 2.07917 2.11154 2.09248 2.15526 2.02704 2.10089 3.30906 3.14160 -3.14159 0.00002 0.00000 -3.14157 -0.00002 3.14159 3.14157 -0.00001 1.06262 -3.14154 -1.06253 -2.07897 0.00005 2.07906 0.00000 3.14158 0.00002 3.14159 0.00000 3.14159 -0.00001 -3.14159 -3.14159 0.00002 -3.14159 0.00000 -0.00001 3.14157 -0.00001 3.14159 -3.14159 0.00001 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000970 0.000184 0.007667 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.017852e-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 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 7 7 8 8 9 10 12 12 13 14 14 14 15 15 16 16 17 7 11 14 9 11 10 17 5 11 6 8 9 10 15 12 13 13 18 19 20 21 22 16 23 17 24 25 1.4111 1.4013 1.4674 1.406 1.3458 1.387 1.3489 1.2687 1.4068 1.1818 1.431 1.431 1.4601 1.4324 1.4264 1.4419 1.3914 1.0937 1.0935 1.104 1.1005 1.104 1.3984 1.0931 1.4279 1.0945 1.0965 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A42 7 7 11 9 10 5 1 1 8 7 7 10 2 2 7 3 3 8 1 1 2 9 9 13 10 10 12 1 1 1 20 20 21 8 8 16 15 15 17 3 3 16 1 1 1 2 3 4 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 15 15 15 16 16 16 17 17 17 11 14 14 11 17 11 8 9 9 10 15 15 7 12 12 8 13 13 2 4 4 13 18 18 12 19 19 20 21 22 21 22 22 16 23 23 17 24 24 16 25 25 105.8088 129.1139 125.0773 103.8772 118.3376 119.4032 132.6704 105.1439 122.1857 115.6986 127.0676 117.2339 111.0619 127.9953 120.9428 122.1024 116.8602 121.0374 114.1083 117.9429 127.9488 118.4296 119.5858 121.9846 121.7058 116.5191 121.775 110.7954 108.0855 110.7954 108.8161 109.4769 108.8158 119.7168 120.8287 119.4545 119.1357 120.9522 119.912 123.4737 116.14 120.3863 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0 A43 4 5 6 18 -1 189.7014 -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 D57 D58 D59 11 11 14 14 7 7 14 14 7 7 7 11 11 11 11 11 9 9 17 17 10 10 5 5 1 1 9 9 1 1 8 8 7 7 15 15 7 7 10 10 2 2 7 7 3 3 8 8 9 9 18 18 8 8 23 23 15 15 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 7 7 7 7 11 11 11 11 14 14 14 14 14 14 9 9 11 11 10 10 17 17 11 11 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 8 9 8 9 2 4 2 4 20 21 22 20 21 22 7 12 1 4 8 13 16 25 1 2 10 15 10 15 2 12 2 12 3 13 3 13 16 23 16 23 13 18 13 18 12 19 12 19 10 19 10 19 17 24 17 24 3 25 3 -180.0022 -0.0021 0.0001 -179.9998 0.0023 180.0009 180.0001 -0.0012 60.8612 -179.9978 -60.8571 -119.1361 0.0049 119.1456 -0.0001 180.0001 -0.0014 180.0001 -0.0004 179.999 0.0006 -180.0004 -179.9979 0.0005 -180.0011 -0.0012 -0.0011 179.9988 0.0014 180.0012 -179.9985 0.0013 -179.9999 0.0007 0.0002 -179.9992 -180.0001 -0.0009 -0.0002 179.999 -180.0011 -0.0001 -0.0009 180.0001 -179.9998 0.0002 -0.0004 -180.0004 0.0005 180.0005 179.9995 -0.0006 0.0004 180.0001 -179.9988 0.0009 -0.0006 180.0004 -180.0003 -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|-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 0 216.15789999999993 AuxInfo=1/0/N:14,16,15,13,12,17,8,10,9,7,11,6,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.2,14.2,15.2,16.2/rA:25NN2N2N2N2N1C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s4;s5;s1;s7;s2s7;s3s8;s1s2s4;s9;s10s12;s1;s8;s15;s3s16;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221037 0.000000 4.937918 5.537444 0.000000 2.355859 2.399563 7.162297 0.000000 3.470378 2.697732 8.021249 1.268138 0.000000 4.533712 3.354425 8.859636 2.409252 1.141318 0.000000 1.373186 2.281186 3.665567 3.497042 4.414254 5.348220 0.000000 2.558336 3.621821 2.397925 4.850080 5.818762 6.760366 1.412266 0.000000 2.180189 1.375445 4.176809 3.465577 4.014395 4.728731 1.391468 2.458049 0.000000 3.764951 4.192588 1.345597 5.895240 6.703786 7.521208 2.425044 1.411258 2.831379 0.000000 1.366615 1.313487 5.859558 1.354555 2.208349 3.207808 2.215456 3.612805 2.133436 4.569183 0.000000 3.511608 2.517145 3.675188 4.814755 5.210586 5.761029 2.406679 2.829399 1.402214 2.454067 3.512070 0.000000 4.095910 3.740936 2.376587 5.850337 6.422476 7.070477 2.752327 2.412895 2.415559 1.392894 4.498651 1.404363 0.000000 1.446861 3.599808 5.581598 2.853780 4.118861 5.257043 2.534653 3.235976 3.601946 4.621996 2.485540 4.877077 5.257286 0.000000 3.106320 4.739269 2.796157 5.449204 6.572357 7.611060 2.463826 1.404635 3.745239 2.433841 4.403858 4.234025 3.696831 3.137690 0.000000 4.486251 5.988475 2.423449 6.833692 7.945311 8.969266 3.714279 2.405940 4.863885 2.776358 5.762329 5.052739 4.169047 4.463450 1.386027 0.000000 5.189065 6.263250 1.355646 7.528351 8.528745 9.468318 4.122705 2.711584 4.977648 2.318755 6.321215 4.772815 3.603898 5.483041 2.369322 1.382959 0.000000 4.350304 2.847447 4.540178 5.246764 5.392937 5.737676 3.399619 3.914784 2.170778 3.428901 4.058336 1.085589 2.164629 5.770214 5.319363 6.106693 5.729684 0.000000 5.180795 4.643906 2.616868 6.857292 7.341632 7.902421 3.841659 3.401832 3.393081 2.148418 5.515422 2.143657 1.089469 6.343650 4.578053 4.809754 3.966302 2.462243 0.000000 2.072382 4.175824 5.462406 3.577879 4.812130 5.933411 2.852611 3.263106 4.016641 4.634502 3.168291 5.184671 5.404504 1.092516 2.927217 4.144489 5.231094 6.123223 6.463698 0.000000 2.102327 3.892033 6.652952 2.411354 3.642287 4.770967 3.408812 4.283552 4.244725 5.644015 2.607010 5.606441 6.161047 1.092273 4.224898 5.534547 6.574882 6.395859 7.250230 1.768801 0.000000 2.072343 4.175959 5.462436 3.578642 4.812991 5.934399 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15908 0.83102 0.82695 0.67923 0.98482 0.99289 1.15465 0.07294 0.07357 0.40624 1.15962 0.83041 0.87544 0.73439 1.01827 1.03250 0.92082 0.09382 0.06109 0.30068 1.15972 0.83030 0.88811 0.74202 1.01169 1.10131 0.82458 0.01201 0.14919 0.27899 1.15955 0.83045 0.87792 0.69248 0.83119 1.05188 1.08886 -0.04815 0.21816 0.32036 1.15939 0.83072 0.88910 0.47641 1.02664 0.98698 1.02905 0.12043 0.19471 0.29063 1.16050 0.82944 0.96569 0.80237 0.91073 0.82282 0.93713 0.17682 0.15747 0.22212 1.17417 0.81379 0.75668 0.29568 0.91429 0.88038 0.86292 -0.07779 0.01409 0.21565 1.17421 0.81376 0.75442 0.39087 0.91675 0.94274 0.80953 -0.15155 -0.14579 0.20380 1.17422 0.81385 0.76221 0.36998 0.86322 0.95261 0.83445 0.00619 0.04949 0.21507 1.17425 0.81376 0.76871 0.32746 0.89000 0.95287 0.80055 0.07029 0.03132 0.20928 1.17414 0.81422 0.77625 0.19631 0.84271 0.89433 0.89830 -0.00808 0.18056 0.19861 1.17436 0.81404 0.75292 0.55435 0.92777 0.94632 0.74979 0.00962 0.15114 0.23302 1.17434 0.81401 0.75274 0.53396 0.92931 0.93960 0.76734 0.03983 0.13330 0.23733 1.17416 0.81434 0.73438 0.71679 0.99562 0.76582 0.96743 0.23459 0.08272 0.19523 1.17432 0.81397 0.75542 0.51231 0.94818 0.94453 0.74982 0.01163 0.12071 0.24620 1.17432 0.81406 0.75240 0.51380 0.93698 0.94710 0.76716 -0.02600 0.10503 0.24221 1.17438 0.81413 0.76859 0.48668 0.96692 0.88534 0.75392 0.17155 0.14668 0.21976 0.51619 0.22650 0.51410 0.22379 0.51517 0.24008 0.51012 0.20622 0.51514 0.24015 0.52611 0.22021 0.51858 0.24411 0.52187 0.22944 0.0363 -4.9592 -0.0003 4.9593 -106.8801 -87.5653 -98.5280 -1.7693 0.0022 0.0002 -9.2223 10.0925 -0.8702 -1.7693 0.0022 0.0002 22.5228 3.1105 -0.0022 8.7686 -57.5326 -0.0078 -14.2155 1.5111 -0.0060 -0.0055 -4533.7942 -1031.2436 -106.7923 -41.8378 0.1504 -3.9087 0.0038 -0.0511 -0.0017 -945.0870 -757.8394 -224.5450 -0.0732 0.0003 4.4149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15789999999993 AuxInfo=1/0/N:14,16,15,13,12,17,8,10,9,7,11,6,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.2,14.2,15.2,16.2/rA:25NN2N2N2N2N1C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s4;s5;s1;s7;s2s7;s3s8;s1s2s4;s9;s10s12;s1;s8;s15;s3s16;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305514 0.000000 5.063625 5.609499 0.000000 2.406230 2.473632 7.309816 0.000000 3.564584 2.857601 8.228167 1.268678 0.000000 4.733430 3.728660 9.263224 2.441722 1.181809 0.000000 1.411122 2.338984 3.743376 3.569330 4.551851 5.650763 0.000000 2.603168 3.694426 2.491587 4.938960 5.970976 7.079588 1.431033 0.000000 2.257046 1.405987 4.212771 3.551777 4.186760 5.121681 1.431046 2.505476 0.000000 3.829042 4.222765 1.387002 5.982020 6.860249 7.882271 2.447802 1.460067 2.828372 0.000000 1.401256 1.345836 5.951976 1.406771 2.311059 3.433759 2.243245 3.659934 2.166966 4.604036 0.000000 3.619583 2.545671 3.701437 4.916150 5.401410 6.207340 2.486267 2.926748 1.426371 2.474633 3.564204 0.000000 4.199659 3.763509 2.410425 5.949186 6.598956 7.486163 2.824586 2.526250 2.420753 1.441928 4.546281 1.391355 0.000000 1.467395 3.702640 5.764835 2.904044 4.172668 5.340065 2.599450 3.307901 3.701047 4.731099 2.545601 5.013010 5.403020 0.000000 3.252576 4.900898 2.854387 5.650991 6.812924 7.973681 2.563362 1.432427 3.858140 2.469378 4.561121 4.355334 3.803917 3.326099 0.000000 4.638308 6.126490 2.446090 7.041868 8.188661 9.341258 3.805437 2.448080 4.947396 2.795025 5.914325 5.130000 4.236322 4.683550 1.398351 0.000000 5.353802 6.379313 1.348925 7.729924 8.774364 9.876850 4.226756 2.803657 5.045488 2.349369 6.463314 4.820752 3.646192 5.719628 2.436950 1.427931 0.000000 4.438765 2.836201 4.587643 5.309749 5.551838 6.182288 3.470911 4.020089 2.184258 3.476462 4.079181 1.093650 2.178062 5.884951 5.448983 6.195918 5.790971 0.000000 5.292683 4.701822 2.569907 6.981770 7.558533 8.383061 3.916657 3.488381 3.431055 2.163988 5.587788 2.175746 1.093477 6.487050 4.633179 4.804003 3.916335 2.546461 0.000000 2.126624 4.317532 5.685012 3.653262 4.892500 6.041784 2.953609 3.365255 4.156186 4.785094 3.260860 5.366314 5.598586 1.104049 3.125270 4.383846 5.499858 6.288474 6.649940 0.000000 2.089714 3.938614 6.824392 2.395635 3.603642 4.707272 3.445254 4.344931 4.299705 5.731649 2.616235 5.694988 6.267090 1.100478 4.425843 5.776823 6.818278 6.452275 7.360226 1.792683 0.000000 2.126622 4.317560 5.684947 3.653344 4.892578 6.041862 2.953583 3.365205 4.156178 4.785038 3.260910 5.366289 5.598544 1.104046 3.125214 4.383783 5.499793 6.288459 6.649894 1.802966 1.792679 0.000000 3.051785 5.077701 3.947157 5.322964 6.555587 7.736357 2.862391 2.202612 4.281797 3.476083 4.448827 5.052224 4.716628 2.651013 1.093083 2.157186 3.429058 6.131609 5.622253 2.355232 3.708614 2.355200 0.000000 5.373796 7.064181 3.418602 7.739650 8.936337 10.107224 4.725436 3.449631 5.953127 3.888440 6.717633 6.212148 5.329004 5.149775 2.174283 1.094459 2.189859 7.283470 5.865728 4.744338 6.201382 4.744278 2.498795 0.000000 6.444354 7.448754 2.079707 8.824951 9.870357 10.970357 5.321448 3.899986 6.096303 3.326345 7.559352 5.756073 4.489903 6.752947 3.433780 2.196648 1.096497 6.666292 4.549616 6.483849 7.853418 6.483779 4.339882 2.528344 0.000000 1.2584049 0.2771039 0.2274314 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= 180 180 180 180 180 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 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= 7021 NPrTT= 36966 LenC2= 6326 LenP2D= 21640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.39D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -751.158432962649 -749.757715333322 1.400717629328 -750.906854561679 -1.149139228357 -748.693312436157 2.213542125521 -751.323320269352 -2.630007833194 -751.291885826421 0.031434442931 -751.395234612454 -0.103348786033 -751.421427280287 -0.026192667833 -751.422482637771 -0.001055357484 -751.422824616224 -0.000341978452 -751.422897564277 -0.000072948053 -751.422901954558 -0.000004390281 -751.422904172190 -0.000002217632 -751.423022259956 -0.000118087766 -751.423022239952 0.000000020004 -751.423022282232 -0.000000042280 -751.423022527374 -0.000000245142 -751.423022596709 -0.000000069335 -751.423022598513 -0.000000001804 -751.423022598648 -0.000000000134 -751.423022598691 -0.000000000043 -751.423022598691 0.000000000000 -751.423022599 22 7.493493850639e+02 -3.950949513225e+03 1.349228170659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42882931e-02 -1.95109267e+00 -1.22774399e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002980607 -0.038163608 0.000024485 -0.019941671 0.039362829 0.000004772 0.036463424 -0.001787866 0.000026327 -0.039403549 -0.022881711 -0.000000401 0.060400310 -0.038461498 -0.000036317 -0.068881398 0.043869343 0.000043953 0.011560736 -0.001763836 -0.000035502 -0.025645073 -0.031122137 0.000007176 0.002046713 0.020364719 -0.000002624 -0.003460095 -0.007150092 -0.000001292 0.022544888 0.005038855 -0.000015165 0.020712734 0.013232723 0.000025319 -0.025844306 0.042533853 -0.000022403 0.000688173 -0.004509272 -0.000048160 0.011218994 -0.013815891 -0.000007572 -0.008483857 -0.019236464 0.000005428 0.019990230 0.032555589 -0.000011891 -0.003274199 0.004479012 -0.000004309 0.004976476 0.000278892 0.000000467 0.005020912 -0.007814076 0.003013495 -0.006320027 0.002026010 0.000001781 0.005000767 -0.007806198 -0.002971764 -0.008211221 -0.003572710 -0.000003398 0.003870327 -0.005532965 0.000000339 0.007951321 -0.000123504 0.000007254 0.068881398 0.019042349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.448744660613 -751.449819150031 -0.001074489418 -751.449815529518 0.000003620512 -751.449836091072 -0.000020561554 -751.449849819930 -0.000013728858 -751.449879901215 -0.000030081285 -751.449875775602 0.000004125613 -751.449880272480 -0.000004496878 -751.449880282815 -0.000000010335 -751.449880340021 -0.000000057206 -751.449880342820 -0.000000002798 -751.449880343067 -0.000000000247 -751.449880343075 -0.000000000008 -751.449880343101 -0.000000000026 -751.449880343 14 7.479451607395e+02 -3.897396732546e+03 1.323377561818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V V V V V -14.188133 -14.110333 -14.094016 -14.085695 -14.008873 -14.004207 -10.024323 -9.963280 -9.961505 -9.952175 -9.946894 -9.944856 -9.942718 -9.935589 -9.925271 -9.918734 -9.910727 -1.077006 -0.975501 -0.931804 -0.871540 -0.844475 -0.779821 -0.743546 -0.711313 -0.697027 -0.681254 -0.637775 -0.594113 -0.575112 -0.558585 -0.521880 -0.499655 -0.482498 -0.481058 -0.471580 -0.457416 -0.446933 -0.446922 -0.428292 -0.409587 -0.396500 -0.391735 -0.390267 -0.382162 -0.374303 -0.368503 -0.343071 -0.325862 -0.313611 -0.298023 -0.294642 -0.268386 -0.264951 -0.244422 -0.218375 -0.208935 -0.200668 -0.106885 -0.091320 -0.087601 -0.051723 -0.018954 0.008019 0.038549 0.044432 0.055280 0.079636 0.090681 0.102564 0.113629 0.123136 0.128073 0.133252 0.149441 0.154372 0.157290 0.161379 0.179628 0.185350 0.192202 0.197267 0.205155 0.216794 0.230369 0.238373 0.254920 0.258850 0.259038 0.272668 0.281144 0.295879 0.302702 0.308763 0.314683 0.320194 0.322963 0.328346 0.338110 0.347706 0.350017 0.351739 0.364062 0.365517 0.370748 0.384872 0.392211 0.393414 0.399732 0.411943 0.413752 0.425351 0.429215 0.431160 0.444614 0.468605 0.470814 0.480372 0.495294 0.500702 0.530120 0.541574 0.551541 0.554916 0.555374 0.574040 0.588081 0.599725 0.620010 0.632716 0.639920 0.646233 0.650407 0.669897 0.672383 0.678902 0.691047 0.750850 0.757243 0.773711 0.804160 0.858147 0.866576 0.891257 0.903909 0.912704 0.951148 0.960481 0.982261 0.993037 1.031222 1.048327 1.055088 1.105090 1.112556 1.121084 1.139749 1.160459 1.186859 1.199228 1.221359 1.296903 1.309814 1.406252 1.424000 1.431493 1.464404 1.506048 1.531646 22.272986 22.436402 22.470814 22.516461 22.546369 22.583740 22.617553 22.646487 22.696351 22.727325 22.774819 31.164063 31.477169 31.488500 31.507768 31.541310 31.557100 22.042014 22.048196 22.046374 22.045200 22.046534 22.045891 15.955600 15.952898 15.957001 15.954238 15.952845 15.953532 15.955421 15.954428 15.954777 15.954628 15.954368 2.394976 1.900928 2.174249 1.811777 1.998997 1.672985 1.637555 1.820682 1.684020 1.725464 1.784464 1.618290 1.607270 1.686205 1.540944 1.598668 1.554156 1.478342 1.677704 1.504021 1.467736 1.164749 1.549391 2.152614 1.522570 1.228048 1.073813 1.354759 1.383156 1.128709 1.527084 1.495186 1.303214 1.968444 1.260014 1.376063 1.568372 1.922110 1.449831 1.894293 1.536783 2.365372 2.126180 1.594230 1.723776 1.579974 2.182752 2.490256 1.867328 1.445916 1.820323 1.238796 1.356874 1.692580 1.410251 1.487232 1.495896 1.625033 1.258808 1.500199 1.976879 1.268794 1.358711 1.418971 1.410390 1.508451 1.634958 1.747478 1.606243 1.853157 1.299707 1.787496 1.740172 1.266279 1.919684 1.827460 1.317486 1.727651 1.610066 1.397621 2.162958 1.956246 2.243318 1.777385 1.406928 1.532145 2.123045 2.125607 2.063804 1.914221 1.599736 1.838371 2.242559 1.562025 2.559811 1.552103 2.082823 2.251199 1.616476 1.995735 2.458805 2.855270 2.260048 1.727131 2.231579 2.348077 1.770562 2.663918 1.964461 1.850860 2.446589 3.099516 3.397792 2.021617 2.797682 2.431104 2.168000 2.454763 2.358857 1.996155 2.328456 2.226906 3.388939 2.247700 2.768748 2.842016 2.792285 2.718287 2.770201 2.397945 2.981464 2.871392 2.754788 2.888454 2.639741 2.531445 2.893224 2.939128 2.758904 3.051345 3.042759 2.725543 2.604410 3.310677 3.228294 3.671618 2.988092 2.965185 3.916672 4.013537 4.214311 4.046821 57.412159 57.405851 57.402879 57.392903 57.401464 57.402928 57.414754 57.398210 57.398448 57.393909 57.381133 80.095895 80.059466 80.068742 80.053821 80.070561 80.066409 7.479451607395D+02 PT998.800S 2017-07-23T15:03:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N N N C C C C C C C C C C C H H H H H H H H -0.181385 -0.027053 0.002083 -0.022713 -0.004055 0.014901 0.150147 0.291258 -0.041296 -0.038496 0.032652 -0.313324 -0.321757 -0.681090 -0.277088 -0.227054 -0.387934 0.257318 0.262102 0.244748 0.283659 0.244705 0.253674 0.237307 0.248692 0.00000 -14.00421 -10.02432 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0.57404 0.58808 0.59972 0.62001 0.63272 0.63992 0.64623 0.65041 0.66990 0.67238 0.67890 0.69105 0.75085 0.75724 0.77371 0.80416 0.85815 0.86658 0.89126 0.90391 0.91270 0.95115 0.96048 0.98226 0.99304 1.03122 1.04833 1.05509 1.10509 1.11256 1.12108 1.13975 1.16046 1.18686 1.19923 1.22136 1.29690 1.30981 1.40625 1.42400 1.43149 1.46440 1.50605 1.53165 22.27299 22.43640 22.47081 22.51646 22.54637 22.58374 22.61755 22.64649 22.69635 22.72733 22.77482 31.16406 31.47717 31.48850 31.50777 31.54131 31.55710 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.18813 -14.11033 -14.09402 -14.08569 -14.00887 -14.00421 -10.02432 -9.96328 -9.96151 -9.95218 -9.94689 -9.94486 -9.94272 -9.93559 -9.92527 -9.91873 -9.91073 -1.07701 -0.97550 -0.93180 -0.87154 -0.84447 -0.77982 -0.74355 -0.71131 -0.69703 -0.68125 -0.63777 -0.59411 -0.57511 -0.55859 -0.52188 -0.49965 -0.48250 -0.48106 -0.47158 -0.45742 -0.44693 -0.44692 -0.42829 -0.40959 -0.39650 -0.39173 -0.39027 -0.38216 -0.37430 -0.36850 -0.34307 -0.32586 -0.31361 -0.29802 -0.29464 -0.26839 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174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15917 0.83102 0.82380 0.71719 0.96550 0.97492 1.14734 0.10053 0.08421 0.41409 1.15979 0.83027 0.88610 0.77144 0.99275 1.01288 0.90836 0.09173 0.09072 0.30502 1.15979 0.83025 0.89109 0.75959 0.98288 1.10948 0.81932 0.01469 0.16507 0.28492 1.15962 0.83044 0.87763 0.72962 0.83165 1.02747 1.08323 -0.03742 0.23025 0.33107 1.15946 0.83074 0.89017 0.50853 1.01639 0.97475 1.01865 0.03733 0.25088 0.29682 1.16060 0.82942 0.97096 0.83731 0.88574 0.81015 0.93784 0.17000 0.17514 0.24113 1.17427 0.81387 0.75319 0.35691 0.88841 0.86416 0.85641 -0.10748 -0.00575 0.22397 1.17429 0.81385 0.74985 0.44418 0.90041 0.92312 0.80011 -0.19680 -0.16800 0.21358 1.17432 0.81392 0.76007 0.42499 0.84756 0.93092 0.82303 -0.01428 0.03853 0.22414 1.17439 0.81383 0.76110 0.44186 0.86280 0.92699 0.78236 0.06141 0.03765 0.22191 1.17429 0.81427 0.77672 0.23611 0.81215 0.87065 0.88600 -0.02317 0.17206 0.20670 1.17438 0.81407 0.75269 0.56027 0.92717 0.93620 0.75331 0.02420 0.13978 0.23344 1.17439 0.81403 0.75438 0.54565 0.93276 0.92116 0.75841 0.04287 0.13975 0.23653 1.17421 0.81439 0.73342 0.72342 0.99068 0.74978 0.96278 0.22677 0.07974 0.20043 1.17437 0.81403 0.75458 0.52742 0.93541 0.92873 0.75026 0.01934 0.12690 0.24947 1.17438 0.81411 0.75312 0.52967 0.92302 0.93346 0.75890 -0.02535 0.09721 0.24716 1.17442 0.81416 0.76907 0.50314 0.95616 0.87617 0.74938 0.16094 0.14540 0.22316 0.51165 0.23076 0.51107 0.22390 0.50984 0.24548 0.50663 0.21507 0.50984 0.24548 0.51955 0.23694 0.51366 0.25792 0.51619 0.24150 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 N N N C C C C C C C C C C C H H H H H H H H -0.217773 -0.049045 -0.017091 -0.063556 0.016281 -0.018289 0.182057 0.345398 -0.023193 -0.084296 0.074224 -0.315511 -0.319925 -0.655612 -0.280508 -0.205689 -0.372001 0.257589 0.265036 0.244679 0.278304 0.244680 0.243513 0.228421 0.242309 0.00000 2.91878191e-01 -1.93929017e+00 -5.22194764e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7419 -4.9292 -0.0001 4.9847 -109.0793 -86.5474 -99.6960 -1.5425 -0.0005 0.0005 -10.6384 11.8935 -1.2551 -1.5425 -0.0005 0.0005 65.0674 0.3768 0.0036 6.9520 -56.1730 0.0072 -13.6409 1.3282 0.0021 -0.0039 -4995.8459 -1052.2084 -109.0574 -76.4663 -0.1853 -16.3172 -0.0129 -0.1716 -0.0196 -984.2541 -816.8155 -230.8454 -0.0105 -0.0542 -0.9503 0 -751.4498803 4.617E-9 2.663E-4 -7.9093602,8.8425207,-0.9331604,-1.146799,-0.0003607,0.0003506 C01 [X(C11H8N6)] 0.2918782 -1.9392902 -0.0000522 @ -0.000350932 0.000151410 0.000004020 -0.000150540 -0.000427283 0.000000927 0.000154597 -0.000181404 0.000001011 0.000249667 0.000771690 -0.000000075 -0.000805056 -0.000017572 -0.000000097 0.000928422 -0.000303503 0.000000203 -0.000385032 0.000231688 -0.000001580 0.000624339 0.000653247 -0.000000831 0.000277876 -0.000637536 0.000000184 -0.000682473 -0.000218348 0.000000765 0.000373706 0.000034447 -0.000003792 -0.000268169 0.000157671 0.000001588 0.000241531 -0.000312000 -0.000001113 0.000314116 0.000070311 0.000000984 -0.000210716 0.000068823 0.000000260 -0.000095444 -0.000009634 0.000000853 -0.000149497 0.000102183 -0.000002238 -0.000025572 -0.000087250 -0.000000262 0.000024712 -0.000034804 -0.000000131 -0.000054424 -0.000011016 -0.000013145 0.000106950 0.000000056 0.000000411 -0.000053724 -0.000010778 0.000012058 -0.000063054 -0.000075777 -0.000000650 0.000016052 0.000098995 0.000000218 -0.000017337 -0.000013616 0.000000434 216.15789999999993 AuxInfo=1/0/N:14,16,15,13,12,17,8,10,9,7,11,6,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.2,14.2,15.2,16.2/rA:25NN2N2N2N2N1C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s4;s5;s1;s7;s2s7;s3s8;s1s2s4;s9;s10s12;s1;s8;s15;s3s16;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000147861 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H8N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.15789999999993 0 1 AuxInfo=1/0/N:14,16,15,13,12,17,8,10,9,7,11,6,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.2,14.2,15.2,16.2/rA:25NN2N2N2N2N1C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s4;s5;s1;s7;s2s7;s3s8;s1s2s4;s9;s10s12;s1;s8;s15;s3s16;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2915.inp" -scrdir="/scratch/" chk=000147861-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000147861 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000927 0.000267 0.006694 0.002082 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.959348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.6241683486 186 440 186 58 58 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 0 216.15789999999993 AuxInfo=1/0/N:14,16,15,13,12,17,8,10,9,7,11,6,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.2,14.2,15.2,16.2/rA:25NN2N2N2N2N1C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s4;s5;s1;s7;s2s7;s3s8;s1s2s4;s9;s10s12;s1;s8;s15;s3s16;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305514 0.000000 5.063624 5.609499 0.000000 2.406231 2.473632 7.309816 0.000000 3.564585 2.857602 8.228167 1.268678 0.000000 4.733430 3.728660 9.263223 2.441721 1.181808 0.000000 1.411121 2.338983 3.743376 3.569330 4.551851 5.650762 0.000000 2.603168 3.694426 2.491586 4.938961 5.970977 7.079587 1.431033 0.000000 2.257046 1.405986 4.212771 3.551777 4.186761 5.121680 1.431046 2.505477 0.000000 3.829042 4.222764 1.387003 5.982020 6.860249 7.882270 2.447802 1.460067 2.828372 0.000000 1.401256 1.345835 5.951976 1.406772 2.311059 3.433759 2.243244 3.659935 2.166966 4.604036 0.000000 3.619583 2.545671 3.701436 4.916150 5.401410 6.207340 2.486268 2.926748 1.426371 2.474632 3.564204 0.000000 4.199659 3.763509 2.410426 5.949187 6.598956 7.486163 2.824587 2.526250 2.420753 1.441928 4.546281 1.391354 0.000000 1.467395 3.702640 5.764835 2.904044 4.172668 5.340065 2.599449 3.307901 3.701047 4.731098 2.545601 5.013010 5.403020 0.000000 3.252576 4.900898 2.854386 5.650991 6.812924 7.973681 2.563362 1.432427 3.858141 2.469378 4.561122 4.355333 3.803917 3.326099 0.000000 4.638308 6.126490 2.446090 7.041868 8.188661 9.341258 3.805437 2.448080 4.947396 2.795025 5.914325 5.130000 4.236322 4.683549 1.398350 0.000000 5.353802 6.379313 1.348925 7.729925 8.774364 9.876850 4.226757 2.803657 5.045488 2.349370 6.463314 4.820752 3.646193 5.719628 2.436950 1.427931 0.000000 4.438765 2.836201 4.587644 5.309750 5.551838 6.182287 3.470912 4.020089 2.184258 3.476461 4.079181 1.093651 2.178062 5.884951 5.448983 6.195918 5.790972 0.000000 5.292682 4.701821 2.569907 6.981770 7.558533 8.383060 3.916657 3.488381 3.431054 2.163987 5.587788 2.175745 1.093476 6.487049 4.633178 4.804003 3.916335 2.546461 0.000000 2.126624 4.317532 5.685011 3.653262 4.892500 6.041783 2.953609 3.365256 4.156187 4.785094 3.260860 5.366314 5.598587 1.104048 3.125270 4.383846 5.499859 6.288474 6.649939 0.000000 2.089714 3.938614 6.824392 2.395635 3.603643 4.707272 3.445253 4.344931 4.299706 5.731649 2.616235 5.694988 6.267090 1.100478 4.425844 5.776823 6.818278 6.452275 7.360226 1.792683 0.000000 2.126622 4.317560 5.684947 3.653345 4.892579 6.041862 2.953583 3.365206 4.156179 4.785039 3.260911 5.366290 5.598545 1.104047 3.125215 4.383783 5.499793 6.288459 6.649894 1.802965 1.792678 0.000000 3.051784 5.077701 3.947156 5.322964 6.555587 7.736357 2.862391 2.202612 4.281797 3.476082 4.448827 5.052223 4.716628 2.651013 1.093083 2.157186 3.429058 6.131609 5.622253 2.355232 3.708614 2.355200 0.000000 5.373795 7.064180 3.418601 7.739650 8.936337 10.107223 4.725436 3.449631 5.953127 3.888440 6.717633 6.212147 5.329004 5.149774 2.174282 1.094459 2.189859 7.283470 5.865728 4.744338 6.201382 4.744277 2.498795 0.000000 6.444353 7.448753 2.079706 8.824951 9.870357 10.970356 5.321448 3.899985 6.096303 3.326344 7.559351 5.756072 4.489903 6.752947 3.433779 2.196648 1.096496 6.666291 4.549616 6.483849 7.853417 6.483779 4.339881 2.528345 0.000000 C11H8N6 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 0 216.15789999999993 AuxInfo=1/0/N:14,16,15,13,12,17,8,10,9,7,11,6,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.2,14.2,15.2,16.2/rA:25NN2N2N2N2N1C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s4;s5;s1;s7;s2s7;s3s8;s1s2s4;s9;s10s12;s1;s8;s15;s3s16;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2584049 0.2771039 0.2274314 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= 7021 NPrTT= 36966 LenC2= 6326 LenP2D= 21640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.39D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -751.198477602410 -749.784787174587 1.413690427823 -750.818491906436 -1.033704731849 -748.510768554544 2.307723351892 -751.309664734445 -2.798896179900 -751.254836829925 0.054827904520 -751.405589245845 -0.150752415920 -751.447397150268 -0.041807904423 -751.449153430305 -0.001756280038 -751.449651476723 -0.000498046417 -751.449812765987 -0.000161289264 -751.449831903235 -0.000019137248 -751.449836754661 -0.000004851427 -751.449875959240 -0.000039204579 -751.449874604012 0.000001355228 -751.449876157158 -0.000001553145 -751.449876279502 -0.000000122345 -751.449876345404 -0.000000065901 -751.449876353136 -0.000000007733 -751.449876353353 -0.000000000217 -751.449876353345 0.000000000008 -751.449876353357 -0.000000000012 -751.449876353 22 7.479451979819e+02 -3.897396877507e+03 1.323377634823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509272. 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= 17391 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= 9.52D-15 1.28D-09 XBig12= 1.20D+03 2.56D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.52D-15 1.28D-09 XBig12= 6.91D+02 6.37D+00. 75 vectors produced by pass 2 Test12= 9.52D-15 1.28D-09 XBig12= 4.36D+00 2.62D-01. 75 vectors produced by pass 3 Test12= 9.52D-15 1.28D-09 XBig12= 5.30D-03 7.74D-03. 66 vectors produced by pass 4 Test12= 9.52D-15 1.28D-09 XBig12= 1.81D-06 1.10D-04. 19 vectors produced by pass 5 Test12= 9.52D-15 1.28D-09 XBig12= 1.64D-10 1.12D-06. 2 vectors produced by pass 6 Test12= 9.52D-15 1.28D-09 XBig12= 1.16D-14 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.391 21.589 164.988 0.018 -0.001 64.720 718.162 90.388 384.275 0.042 -0.002 100.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1411.200S 2017-07-23T15:09:45.000+02:00 -14.18813 -14.11033 -14.09401 -14.08569 -14.00887 -14.00421 -10.02432 -9.96328 -9.96150 -9.95218 -9.94689 -9.94486 -9.94272 -9.93559 -9.92527 -9.91873 -9.91073 -1.07701 -0.97550 -0.93180 -0.87154 -0.84447 -0.77982 -0.74355 -0.71131 -0.69703 -0.68125 -0.63777 -0.59411 -0.57511 -0.55858 -0.52188 -0.49965 -0.48250 -0.48106 -0.47158 -0.45742 -0.44693 -0.44692 -0.42829 -0.40959 -0.39650 -0.39173 -0.39027 -0.38216 -0.37430 -0.36850 -0.34307 -0.32586 -0.31361 -0.29802 -0.29464 -0.26839 -0.26495 -0.24442 -0.21838 -0.20894 -0.20067 -0.10688 -0.09132 -0.08760 -0.05172 -0.01895 0.00802 0.03855 0.04443 0.05528 0.07964 0.09068 0.10257 0.11363 0.12314 0.12807 0.13325 0.14944 0.15437 0.15729 0.16138 0.17963 0.18535 0.19220 0.19727 0.20516 0.21680 0.23037 0.23838 0.25492 0.25885 0.25904 0.27267 0.28114 0.29588 0.30270 0.30877 0.31468 0.32019 0.32296 0.32835 0.33811 0.34771 0.35002 0.35174 0.36406 0.36552 0.37075 0.38487 0.39221 0.39342 0.39973 0.41195 0.41375 0.42535 0.42921 0.43116 0.44462 0.46861 0.47081 0.48037 0.49530 0.50070 0.53012 0.54158 0.55154 0.55492 0.55538 0.57404 0.58808 0.59973 0.62001 0.63272 0.63992 0.64623 0.65041 0.66990 0.67238 0.67891 0.69105 0.75085 0.75725 0.77371 0.80416 0.85814 0.86657 0.89125 0.90391 0.91270 0.95115 0.96048 0.98226 0.99304 1.03122 1.04833 1.05509 1.10508 1.11256 1.12108 1.13975 1.16046 1.18686 1.19923 1.22136 1.29690 1.30982 1.40625 1.42400 1.43149 1.46440 1.50605 1.53165 22.27299 22.43640 22.47081 22.51646 22.54637 22.58374 22.61755 22.64649 22.69635 22.72733 22.77482 31.16406 31.47717 31.48850 31.50777 31.54131 31.55710 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 N N N C C C C C C C C C C C H H H H H H H H -0.217753 -0.049053 -0.017095 -0.063554 0.016285 -0.018291 0.182060 0.345368 -0.023164 -0.084278 0.074223 -0.315521 -0.319927 -0.655621 -0.280509 -0.205694 -0.371997 0.257588 0.265034 0.244678 0.278305 0.244679 0.243503 0.228421 0.242312 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 15 16 17 N N N N N N C C C C C C C C C C C -0.217753 -0.049053 -0.017095 -0.063554 0.016285 -0.018291 0.182060 0.345368 -0.023164 -0.084278 0.074223 -0.057933 -0.054893 0.112041 -0.037006 0.022727 -0.129686 0.00000 -2.70009636e-01 -1.94248163e+00 5.15995743e-05 3.18391176e+02 2.15887838e+01 1.64988056e+02 1.80133982e-02 -1.32717729e-03 6.47196691e+01 0.0006 0.0009 0.0010 4.0635 7.0253 9.6793 51.0256 87.9211 93.3840 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 50.9993 87.9165 93.3834 115.7381 187.5904 199.3471 200.5061 226.6967 278.2442 308.2692 355.0121 361.0405 374.1278 425.9088 441.1223 490.5298 520.0425 525.6951 569.3858 579.1367 596.4952 652.4103 671.2924 678.8751 714.4861 768.0259 783.7615 815.3368 820.9244 847.2365 881.5040 927.2457 976.2828 981.0063 992.6168 1028.3421 1048.4590 1112.9663 1118.4391 1125.3723 1145.4575 1220.6623 1227.8391 1259.3546 1279.5349 1289.9704 1334.0950 1368.5516 1375.8526 1398.7374 1417.2729 1445.9294 1448.4508 1480.9924 1485.6324 1489.6757 1517.5422 1566.4549 1579.8282 1618.3192 2084.5700 2992.0498 3079.6730 3119.9705 3125.2749 3152.9528 3160.2600 3176.5785 3181.9759 8.3455 3.4509 9.9802 6.5519 4.4409 5.2941 5.8519 1.1111 3.3813 4.6581 7.0764 6.1219 10.4866 3.8152 12.9954 9.3106 4.4167 7.1955 3.1984 4.8983 6.7989 7.6735 10.5792 6.4764 3.3480 7.3774 1.5655 8.5225 3.3424 1.7628 4.6460 1.3913 1.3626 1.3375 5.0330 3.6861 2.4096 2.0775 1.6925 1.3076 1.5738 1.6967 2.1071 5.2893 6.1442 3.7423 4.2906 2.5363 3.6737 2.6190 2.2228 2.5109 3.0010 2.4601 1.0434 1.3653 4.2587 6.4815 7.7951 7.6669 13.9961 1.0347 1.1029 1.0993 1.0891 1.0905 1.0880 1.0975 1.0983 0.0128 0.0157 0.0513 0.0517 0.0921 0.1240 0.1386 0.0336 0.1542 0.2608 0.5255 0.4702 0.8648 0.4078 1.4899 1.3200 0.7038 1.1716 0.6109 0.9680 1.4253 1.9244 2.8088 1.7586 1.0070 2.5639 0.5666 3.3380 1.3271 0.7455 2.1271 0.7048 0.7652 0.7584 2.9217 2.2966 1.5606 1.5162 1.2474 0.9757 1.2166 1.4895 1.8716 4.9425 5.9268 3.6690 4.4992 2.7988 4.0973 3.0190 2.6306 3.0930 3.7096 3.1792 1.3568 1.7851 5.7784 9.3705 11.4628 11.8304 35.8337 5.4577 6.1633 6.3050 6.2677 6.3869 6.4022 6.5249 6.5516 0.0403 0.3005 0.0511 2.3523 5.6527 1.3640 0.2410 0.4182 5.9461 3.1605 0.0124 1.2737 0.1847 1.5666 1.3780 1.9416 0.1546 2.6773 6.1733 10.9027 2.4075 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