Gaussian 09 GINC-KIMIK2024 CBGUSER 000081547 EM64L-G09RevD.01 13-Jun-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 200.15519999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s1;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5796.inp" -scrdir="/scratch/" chk=000081547.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 000081547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 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 12.0000000 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 0 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 (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 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 4 5 3 6 7 8 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.4074 1.3469 1.3731 1.454 1.3505 1.3794 1.3827 1.4286 1.3741 1.5298 1.386 1.3861 1.4065 1.393 1.0824 1.4086 1.0805 1.4052 1.0859 1.4118 1.0822 1.4116 1.087 1.4318 1.0904 1.0875 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 2 2 4 1 1 3 2 1 1 1 7 2 2 8 3 3 5 4 4 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 2 2 2 3 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 15 15 15 16 16 16 4 5 5 3 6 6 7 8 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 116.2159 108.041 135.7431 111.9047 106.8031 141.2922 99.9072 102.5674 104.6032 129.5004 125.8964 103.924 130.7231 125.3529 115.544 127.4616 116.9944 110.4896 129.817 119.6933 115.5691 122.858 121.5729 111.8884 125.0228 123.0888 118.9073 121.3095 119.7832 114.0362 123.5814 122.3824 121.0444 119.6852 119.2704 124.5672 117.9302 117.5026 121.5884 119.2818 119.1298 124.4619 117.9455 117.5926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 4 5 5 2 5 2 2 4 4 1 6 1 1 3 3 2 2 1 1 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 3 3 5 5 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 4 4 5 5 5 5 3 3 6 6 6 6 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 3 6 3 6 8 8 7 9 7 9 7 7 8 10 8 10 5 11 6 12 3 11 3 11 13 17 13 17 4 12 4 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 179.964 -0.0145 -0.0038 -179.9824 0.0122 179.9684 -0.0032 -179.9938 -179.9619 0.0475 0.0091 179.9763 0.0092 179.986 -179.959 0.0178 -0.0116 179.9996 -0.0054 179.9985 0.01 -180.0 -179.999 -0.009 179.9929 -0.0036 0.0042 -179.9923 -0.0026 179.9939 -179.981 0.0155 -179.9955 0.0138 -0.0232 179.9861 179.9973 -0.0109 0.0087 -179.9996 179.9953 -0.0119 -0.0005 179.9923 0.0006 179.9947 179.9972 -0.0087 0.0186 -179.9921 -179.9904 -0.0011 -0.0046 179.9979 -179.9965 0.006 -0.0037 179.9926 -179.9966 -0.0003 -0.0003 179.9972 -179.9944 0.0031 -0.0061 179.9977 -179.9954 0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5786 LenP2D= 20007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.35D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01247 0.01381 0.01537 0.01750 0.01773 0.01819 0.01845 0.01862 0.01899 0.01956 0.01969 0.01975 0.02010 0.02029 0.02060 0.02071 0.02106 0.02134 0.02159 0.02255 0.02316 0.14614 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16261 0.19459 0.22004 0.22040 0.22621 0.22956 0.24523 0.24795 0.25000 0.25113 0.26833 0.30631 0.32995 0.34771 0.34815 0.35114 0.35169 0.35241 0.35370 0.35720 0.35737 0.35924 0.39408 0.40358 0.40969 0.42640 0.42835 0.43771 0.44770 0.45654 0.46198 0.46522 0.47211 0.48579 0.50625 0.50665 0.52377 0.58912 RFO step: Lambda=-5.78907865D-05 EMin= 1.24722831D-02 1 2 3 0.00180507 0.00000218 0.00000000 0.00000130 0.00000057 0.00000057 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 D61 D62 D63 D64 D65 D66 D67 D68 2.69771 2.58971 2.62564 2.59284 2.62339 2.64963 2.64926 2.73957 2.66607 2.73584 2.66401 2.69109 2.68558 2.65740 2.06640 2.65622 2.06711 2.65131 2.06680 2.65128 2.06785 2.70981 2.06901 2.70942 2.06850 2.07074 2.06998 1.98728 1.85478 2.44112 1.98896 1.85507 2.43915 1.78388 1.78552 1.82857 2.30522 2.14940 1.82952 2.30734 2.14633 1.96858 2.23841 2.07619 1.96739 2.23898 2.07681 2.03424 2.11556 2.13339 2.03804 2.11454 2.13061 2.05733 2.09882 2.12704 2.06132 2.09774 2.12413 2.11704 2.08401 2.08213 2.11570 2.08292 2.08457 2.13217 2.07861 2.07240 2.12817 2.07876 2.07626 3.14143 -0.00004 -0.00002 -3.14149 0.00004 3.14143 -0.00001 -3.14154 -3.14141 0.00026 0.00004 3.14145 0.00001 -3.14156 -3.14141 0.00021 -0.00005 3.14154 -0.00004 3.14157 0.00004 -3.14155 3.14157 -0.00002 3.14154 -0.00006 0.00003 -3.14157 0.00002 -3.14159 3.14159 -0.00001 3.14159 -0.00001 0.00002 -3.14157 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00002 0.00000 3.14158 -0.00002 3.14158 3.14158 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00199 0.00044 -0.00171 -0.00046 -0.00108 -0.00088 -0.00053 0.00004 -0.00088 0.00147 -0.00006 -0.00178 0.00015 -0.00049 -0.00025 0.00014 -0.00044 0.00021 -0.00017 0.00043 -0.00045 -0.00053 -0.00016 -0.00018 0.00000 -0.00027 -0.00008 0.00049 -0.00061 0.00012 0.00001 -0.00062 0.00061 -0.00022 -0.00059 0.00052 -0.00048 -0.00003 0.00027 -0.00061 0.00033 0.00031 -0.00038 0.00006 0.00044 -0.00039 -0.00005 0.00000 0.00009 -0.00009 -0.00064 0.00035 0.00028 0.00023 -0.00018 -0.00005 -0.00054 0.00015 0.00039 0.00008 0.00005 -0.00014 0.00050 -0.00002 -0.00048 -0.00034 0.00029 0.00005 0.00040 0.00008 -0.00048 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 0.00000 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 0.00083 0.00067 0.00004 -0.00173 0.00043 0.00018 0.00049 -0.00036 -0.00013 -0.00009 -0.00011 -0.00046 0.00011 -0.00050 -0.00013 -0.00034 -0.00006 -0.00026 -0.00015 -0.00025 -0.00007 -0.00024 -0.00012 0.00065 -0.00015 -0.00008 -0.00012 -0.00053 -0.00001 0.00054 -0.00065 0.00017 0.00047 0.00123 0.00024 0.00027 0.00017 -0.00044 0.00009 -0.00018 0.00009 -0.00084 0.00046 0.00038 0.00002 -0.00037 0.00034 0.00017 -0.00022 0.00005 -0.00028 -0.00017 0.00045 -0.00005 -0.00042 0.00047 -0.00040 -0.00014 0.00054 0.00014 0.00000 -0.00014 0.00024 -0.00035 0.00011 -0.00020 0.00037 -0.00017 0.00001 -0.00013 0.00012 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00529 0.00108 -0.00325 -0.00112 -0.00165 -0.00171 -0.00104 -0.00014 -0.00145 0.00413 0.00024 -0.00340 0.00060 -0.00063 -0.00060 0.00053 -0.00116 0.00069 -0.00035 0.00116 -0.00122 -0.00087 -0.00034 -0.00078 0.00014 -0.00068 -0.00014 0.00179 -0.00212 0.00034 0.00026 -0.00208 0.00182 -0.00036 -0.00158 0.00175 -0.00129 -0.00045 0.00075 -0.00200 0.00125 0.00047 -0.00086 0.00038 0.00112 -0.00113 0.00000 0.00006 0.00046 -0.00052 -0.00248 0.00143 0.00105 0.00087 -0.00085 -0.00002 -0.00200 0.00017 0.00183 0.00060 0.00034 -0.00094 0.00175 0.00085 -0.00261 -0.00146 0.00147 -0.00001 0.00147 0.00128 -0.00275 0.00010 0.00006 0.00005 0.00002 -0.00005 0.00001 0.00000 -0.00004 -0.00007 -0.00010 -0.00008 -0.00003 -0.00004 -0.00003 -0.00009 -0.00007 0.00007 0.00006 0.00003 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00611 0.00175 -0.00322 -0.00284 -0.00122 -0.00154 -0.00054 -0.00049 -0.00159 0.00404 0.00013 -0.00386 0.00071 -0.00113 -0.00073 0.00019 -0.00122 0.00044 -0.00051 0.00091 -0.00129 -0.00111 -0.00046 -0.00012 -0.00001 -0.00076 -0.00026 0.00126 -0.00214 0.00088 -0.00039 -0.00191 0.00230 0.00087 -0.00133 0.00202 -0.00112 -0.00090 0.00084 -0.00218 0.00134 -0.00037 -0.00040 0.00076 0.00115 -0.00149 0.00035 0.00023 0.00023 -0.00047 -0.00276 0.00126 0.00150 0.00082 -0.00127 0.00045 -0.00240 0.00003 0.00237 0.00074 0.00034 -0.00108 0.00199 0.00050 -0.00249 -0.00166 0.00183 -0.00018 0.00148 0.00115 -0.00264 0.00010 0.00006 0.00005 0.00001 -0.00005 0.00002 0.00000 -0.00004 -0.00008 -0.00011 -0.00007 -0.00001 -0.00004 -0.00002 -0.00010 -0.00008 0.00007 0.00006 0.00003 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 2.70382 2.59146 2.62242 2.59000 2.62217 2.64809 2.64872 2.73907 2.66448 2.73989 2.66414 2.68723 2.68630 2.65626 2.06567 2.65641 2.06589 2.65174 2.06629 2.65219 2.06656 2.70869 2.06855 2.70930 2.06848 2.06998 2.06971 1.98854 1.85265 2.44200 1.98857 1.85316 2.44145 1.78475 1.78419 1.83059 2.30410 2.14850 1.83036 2.30516 2.14767 1.96822 2.23802 2.07695 1.96853 2.23749 2.07716 2.03447 2.11579 2.13292 2.03528 2.11580 2.13210 2.05815 2.09755 2.12748 2.05892 2.09777 2.12650 2.11778 2.08435 2.08105 2.11769 2.08342 2.08208 2.13051 2.08045 2.07222 2.12965 2.07991 2.07362 3.14154 0.00002 0.00003 -3.14148 -0.00001 3.14145 -0.00002 -3.14158 -3.14148 0.00014 -0.00003 3.14144 -0.00003 -3.14158 -3.14150 0.00013 0.00002 -3.14159 -0.00001 3.14158 0.00000 -3.14158 3.14156 -0.00001 3.14157 -0.00003 0.00002 -3.14159 0.00002 -3.14157 3.14158 -0.00001 3.14156 -0.00003 0.00002 -3.14158 -3.14157 0.00001 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001992 0.000405 0.007199 0.001806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.057971e-05 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 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 4 5 3 6 7 8 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.4276 1.3704 1.3894 1.3721 1.3882 1.4021 1.4019 1.4497 1.4108 1.4477 1.4097 1.4241 1.4212 1.4062 1.0935 1.4056 1.0939 1.403 1.0937 1.403 1.0943 1.434 1.0949 1.4338 1.0946 1.0958 1.0954 -DE/DX = 0.002|-DE/DX = 0.0004|-DE/DX = -0.0017|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0015|-DE/DX = -0.0001|-DE/DX = -0.0018|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 4 1 1 3 2 1 1 1 7 2 2 8 3 3 5 4 4 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 2 2 2 3 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 15 15 15 16 16 16 4 5 5 3 6 6 7 8 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 113.8626 106.2713 139.866 113.9591 106.2877 139.7532 102.2088 102.303 104.7693 132.0793 123.1514 104.8237 132.2008 122.9755 112.7915 128.2517 118.9568 112.723 128.2844 118.9926 116.5534 121.2124 122.2341 116.7712 121.1541 122.0747 117.8762 120.2536 121.8702 118.105 120.1915 121.7035 121.2977 119.4049 119.2974 121.2205 119.3424 119.4371 122.1644 119.0957 118.7398 121.9353 119.1041 118.9607 -DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005 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 D61 D62 D63 D64 D65 D66 D67 4 4 5 5 2 5 2 2 4 4 1 6 1 1 3 3 2 2 1 1 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 3 3 5 5 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 4 4 5 5 5 5 3 3 6 6 6 6 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 3 6 3 6 8 8 7 9 7 9 7 7 8 10 8 10 5 11 6 12 3 11 3 11 13 17 13 17 4 12 4 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 179.9908 -0.0021 -0.0011 -179.994 0.0025 179.9905 -0.0007 -179.9968 -179.9893 0.0147 0.0024 179.9919 0.0006 -179.998 -179.9893 0.0121 -0.0029 -180.0031 -0.002 179.9985 0.0023 -179.9974 179.9988 -0.0009 179.9971 -0.0034 0.0016 -179.9989 0.0009 -179.9996 179.9996 -0.0009 179.9997 -0.0005 0.0013 -179.9989 -180.0 -0.0001 -0.0003 179.9996 -180.0008 -0.0012 -0.0002 179.9994 -0.0012 179.9995 -180.0007 0.0 -0.0008 179.9993 179.9994 -0.0005 0.0007 180.0003 -179.9991 0.0005 0.0007 -179.9998 -179.9989 0.0006 0.0 -179.9996 179.9994 -0.0003 -0.0002 -179.9997 179.9997 -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|-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 0 200.15519999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s1;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.407416 0.000000 2.371057 1.454028 0.000000 1.346935 2.338786 3.607892 0.000000 1.373064 2.250131 2.375494 2.519668 0.000000 2.214389 1.350475 2.646242 2.394321 3.419576 0.000000 2.217042 2.169569 1.379376 3.559859 1.428589 3.520044 0.000000 2.129896 2.271182 3.724604 1.382667 3.499859 1.529778 4.161084 0.000000 2.484688 3.598775 3.682678 3.214056 1.374097 4.677597 2.496183 4.456221 0.000000 3.582282 2.487338 3.392256 3.716391 4.708239 1.385953 4.547834 2.591260 6.013259 0.000000 3.514536 3.539467 2.479881 4.824990 2.399956 4.887188 1.386110 5.532267 2.866009 5.837186 0.000000 3.517666 3.595046 5.040398 2.526015 4.876489 2.539742 5.563465 1.406540 5.733049 3.029827 6.937585 0.000000 3.671404 4.531856 4.184275 4.568892 2.341120 5.756467 2.814678 5.746685 1.392998 7.016466 2.458696 7.067341 0.000000 4.442128 3.636916 4.732857 4.153298 5.718426 2.315264 5.788380 2.796839 6.926740 1.408556 7.124961 2.516112 8.059339 0.000000 4.062721 4.507285 3.720365 5.219090 2.714167 5.840817 2.403969 6.189384 2.441514 6.942490 1.405225 7.580156 1.411559 8.143938 0.000000 4.419134 4.052290 5.383398 3.707926 5.786252 2.739669 6.194872 2.364169 6.815203 2.514438 7.578329 1.411827 8.082017 1.431755 8.409969 0.000000 2.838704 4.160580 4.536360 3.105272 2.161828 5.029236 3.479142 4.469010 1.082358 6.410200 3.948324 5.590252 2.165821 7.144641 3.430280 6.813111 0.000000 4.195973 2.890458 3.341710 4.586259 5.125684 2.192570 4.658520 3.592638 6.486252 1.080541 5.814338 4.110130 7.333399 2.193955 7.050065 3.499274 7.023837 0.000000 4.376794 4.109708 2.794401 5.717992 3.405481 5.408987 2.159844 6.267481 3.951510 6.162825 1.085924 7.654918 3.435773 7.523135 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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 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 -14.13912 -14.13285 -14.04879 -14.04219 -9.97183 -9.96358 -9.96027 -9.94910 -9.92885 -9.92422 -9.92147 -9.92073 -9.92015 -9.91453 -9.91276 -9.91191 -1.07246 -0.92615 -0.85860 -0.79907 -0.78712 -0.76061 -0.70516 -0.69354 -0.67590 -0.62488 -0.60630 -0.57475 -0.55556 -0.54077 -0.50512 -0.49371 -0.48817 -0.47945 -0.43138 -0.42487 -0.42050 -0.41459 -0.40355 -0.39967 -0.36662 -0.34736 -0.34534 -0.33906 -0.33465 -0.33034 -0.32663 -0.28644 -0.27734 -0.26669 -0.25791 -0.23435 -0.21811 -0.17922 -0.09778 -0.04093 -0.03686 -0.02088 -0.01120 0.03695 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15932 0.83069 0.85266 0.70410 1.02072 0.88513 1.13660 0.10790 0.10371 0.38130 1.15939 0.83066 0.85106 0.74053 1.00762 0.87039 1.13143 0.08445 0.13056 0.38397 1.16020 0.82978 0.91881 0.85071 0.78061 0.97873 1.00967 0.00552 0.22095 0.32129 1.15996 0.83001 0.90237 0.83101 0.85522 1.01725 0.97718 -0.00190 0.19879 0.29492 1.17417 0.81400 0.76445 0.20896 0.81783 0.95573 0.88751 -0.03926 -0.12130 0.20000 1.17425 0.81406 0.76278 0.28584 0.83057 0.92944 0.86593 -0.03683 -0.11014 0.20278 1.17428 0.81389 0.77433 0.33426 0.92932 0.88181 0.82655 -0.09060 0.08781 0.22680 1.17441 0.81394 0.77257 0.40164 0.90617 0.84291 0.82882 -0.07021 0.09430 0.23396 1.17429 0.81412 0.75108 0.50570 0.92158 0.95207 0.78425 0.06614 0.16116 0.22594 1.17432 0.81415 0.75153 0.51963 0.91036 0.95176 0.78103 0.07140 0.14840 0.22950 1.17431 0.81411 0.75135 0.51990 0.90891 0.95549 0.78038 0.02450 0.14550 0.23639 1.17434 0.81414 0.75322 0.52979 0.90097 0.95456 0.77345 0.03968 0.13555 0.23681 1.17436 0.81417 0.75456 0.51355 0.92767 0.92626 0.77097 0.04074 0.02776 0.25035 1.17441 0.81419 0.75558 0.52171 0.92643 0.91448 0.76262 0.05135 0.00883 0.25194 1.17440 0.81416 0.75711 0.52099 0.94349 0.91246 0.75580 0.13460 -0.03614 0.24572 1.17442 0.81418 0.75684 0.52549 0.94004 0.90323 0.75601 0.12921 -0.04249 0.25013 0.51474 0.21185 0.51383 0.20771 0.51569 0.23142 0.51460 0.22086 0.51846 0.24625 0.51773 0.25466 0.51854 0.24731 0.51767 0.25429 0.4942 0.3689 0.0000 0.6167 -70.4494 -89.1174 -96.9790 -2.4523 0.0000 -0.0007 15.0659 -3.6022 -11.4637 -2.4523 0.0000 -0.0007 1.4243 3.3885 -0.0077 4.4604 1.4058 0.0148 -0.5886 -0.0319 -0.0001 0.0044 -3518.9720 -798.3455 -103.5721 19.5314 -0.0135 -14.7413 -0.0053 0.0014 -0.0008 -695.2173 -796.5142 -170.6023 -0.0031 0.0050 3.8144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s1;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427564 0.000000 2.347624 1.372073 0.000000 1.370416 2.344962 3.568314 0.000000 1.389429 2.253874 2.375386 2.592308 0.000000 2.253172 1.388240 2.591812 2.372630 3.460710 0.000000 2.249262 2.159214 1.402122 3.619353 1.449716 3.547360 0.000000 2.159213 2.247572 3.619256 1.401929 3.548567 1.447745 4.170997 0.000000 2.558958 3.650208 3.709665 3.386603 1.410822 4.779801 2.515759 4.607888 0.000000 3.648785 2.558080 3.386143 3.705128 4.779540 1.409732 4.606769 2.510974 6.139360 0.000000 3.594822 3.560002 2.542891 4.947018 2.475617 4.942487 1.424063 5.589491 2.911412 5.911981 0.000000 3.556983 3.590473 4.943861 2.540444 4.940806 2.471867 5.586520 1.421150 5.910153 2.904490 7.007283 0.000000 3.750289 4.570848 4.221910 4.742328 2.396182 5.846088 2.832580 5.883980 1.406234 7.127475 2.483294 7.232862 0.000000 4.571274 3.750546 4.742339 4.220356 5.847430 2.397534 5.883853 2.831128 7.128824 1.405612 7.235424 2.480353 8.239085 0.000000 4.140780 4.528094 3.764724 5.368965 2.782083 5.904981 2.421726 6.282099 2.475648 7.024804 1.403012 7.693573 1.433967 8.277492 0.000000 4.529180 4.141508 5.370152 3.764667 5.907171 2.783952 6.283182 2.422116 7.026503 2.473990 7.697497 1.402996 8.278348 1.433763 8.560218 0.000000 2.910206 4.226587 4.562509 3.298645 2.187479 5.149222 3.506050 4.662199 1.093493 6.553822 4.004852 5.817139 2.193988 7.378783 3.478587 7.061361 0.000000 4.225760 2.909624 3.297534 4.558504 5.149358 2.186191 4.660937 3.501822 6.554788 1.093866 5.818591 3.998309 7.378049 2.192087 7.060157 3.476560 7.114657 0.000000 4.438442 4.100275 2.847474 5.808701 3.473413 5.422763 2.189422 6.275880 4.005115 6.189270 1.093703 7.668824 3.481373 7.570500 2.187470 8.206628 5.098552 5.900758 0.000000 4.096270 4.433881 5.805761 2.844236 5.420240 3.469776 6.272846 2.186588 6.185998 3.998748 7.668791 1.094258 7.567162 3.478642 8.202252 2.186186 5.897695 5.092563 8.420973 0.000000 4.691434 5.619658 5.316600 5.539449 3.396735 6.856544 3.926991 6.772045 2.165202 8.168216 3.459831 8.071314 1.094872 9.236765 2.188962 9.188673 2.527204 8.455413 4.368620 8.302468 0.000000 5.618989 4.690007 5.536817 5.314710 6.856425 3.396662 6.769657 3.925360 8.168444 2.163747 8.071269 3.458533 9.235213 1.094602 9.185803 2.190079 8.455374 2.523015 8.302962 4.367967 10.252870 0.000000 5.235296 5.562928 4.684304 6.462206 3.877482 6.948092 3.417738 7.372388 3.452458 8.016426 2.159718 8.785915 2.183598 9.301063 1.095788 9.632383 4.367802 7.973446 2.513496 9.297369 2.496634 10.180156 0.000000 5.562500 5.235448 6.463188 4.682430 6.948859 3.879032 7.372761 3.416790 8.016151 3.452302 8.789197 2.159462 9.300325 2.185512 9.631292 1.095384 7.972262 4.367576 9.301447 2.510983 10.181350 2.502124 10.708308 0.000000 1.8583093 0.3265942 0.2777757 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5762 LenP2D= 19886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.36D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -679.739105699310 -678.700420873201 1.038684826109 -679.569570382426 -0.869149509225 -680.088451798729 -0.518881416303 -680.081675040486 0.006776758243 -680.099180901040 -0.017505860553 -680.100186838895 -0.001005937855 -680.100240770031 -0.000053931136 -680.100260615527 -0.000019845496 -680.100267952218 -0.000007336691 -680.100237173551 0.000030778667 -680.100237051808 0.000000121743 -680.100237336364 -0.000000284556 -680.100237319970 0.000000016394 -680.100237403526 -0.000000083556 -680.100237405077 -0.000000001550 -680.100237405107 -0.000000000030 -680.100237405142 -0.000000000035 -680.100237405117 0.000000000024 -680.100237405 19 6.774222592689e+02 -3.553448086948e+03 1.209789501102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94448226e-01 1.45130531e-01 1.93593883e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011281952 0.005289454 0.000022632 -0.042496893 -0.019711354 0.000009476 0.039557322 0.014754628 -0.000027900 0.006090734 0.005630987 -0.000016041 0.021699505 -0.004770344 -0.000024041 0.007693181 0.032952124 0.000038380 0.000992924 0.003555226 0.000018154 -0.004942345 -0.033525681 -0.000012839 -0.014328257 0.013746858 -0.000001844 0.019389947 0.017555612 -0.000021190 -0.031520839 -0.010010090 -0.000007608 0.005664719 -0.022369175 -0.000011254 -0.010024721 0.008515650 0.000007803 0.010149290 -0.004695380 0.000021633 0.001517996 -0.010466988 0.000006642 0.001598967 0.002779515 -0.000008617 0.003780012 0.006195419 0.000001920 -0.003057946 -0.006625506 -0.000001994 0.000241979 -0.005835146 0.000002930 -0.000378355 0.006755037 0.000004830 -0.003872621 0.003711140 -0.000004090 0.004075956 -0.001437303 -0.000000037 -0.004741660 -0.001936449 0.000000176 0.004193058 -0.000058235 0.000002878 0.042496893 0.012020647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -680.116486884265 -680.116641440133 -0.000154555869 -680.116481910452 0.000159529681 -680.116657454861 -0.000175544409 -680.116667982788 -0.000010527926 -680.116660754025 0.000007228763 -680.116659250745 0.000001503279 -680.116660964490 -0.000001713744 -680.116660967083 -0.000000002593 -680.116661012110 -0.000000045027 -680.116661017137 -0.000000005027 -680.116661017220 -0.000000000083 -680.116661017236 -0.000000000016 -680.116661017253 -0.000000000017 -680.116661017 14 6.769129014046e+02 -3.536307678686e+03 1.201529649137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15938 0.83069 0.85126 0.72545 1.00450 0.87588 1.13479 0.09742 0.12416 0.38606 1.15938 0.83069 0.85120 0.72561 1.00424 0.87582 1.13522 0.09790 0.12412 0.38629 1.16004 0.82996 0.90578 0.84353 0.81726 1.01488 0.98755 -0.00129 0.22170 0.30622 1.16003 0.82996 0.90537 0.84274 0.81749 1.01666 0.98733 -0.00185 0.22231 0.30576 1.17423 0.81408 0.76068 0.25619 0.80922 0.94058 0.87837 -0.04267 -0.11938 0.20696 1.17422 0.81408 0.76080 0.25351 0.81070 0.94149 0.87816 -0.04259 -0.11792 0.20625 1.17436 0.81396 0.77046 0.39766 0.90693 0.86441 0.82517 -0.07246 0.07550 0.23377 1.17436 0.81396 0.77061 0.39449 0.90771 0.86519 0.82603 -0.07257 0.07600 0.23350 1.17435 0.81416 0.75159 0.52098 0.90368 0.94220 0.77805 0.04857 0.15647 0.23369 1.17435 0.81416 0.75148 0.52023 0.90400 0.94239 0.77848 0.04735 0.15718 0.23355 1.17436 0.81414 0.75258 0.53184 0.89524 0.95185 0.77255 0.03293 0.13957 0.23683 1.17436 0.81414 0.75249 0.53117 0.89634 0.95192 0.77277 0.03144 0.13989 0.23642 1.17441 0.81420 0.75491 0.52582 0.92197 0.91570 0.76525 0.04867 0.02517 0.25201 1.17441 0.81420 0.75496 0.52555 0.92214 0.91610 0.76511 0.04878 0.02556 0.25182 1.17442 0.81418 0.75662 0.52793 0.93966 0.90537 0.75486 0.12675 -0.03864 0.24816 1.17442 0.81418 0.75658 0.52831 0.93973 0.90547 0.75493 0.12706 -0.03741 0.24810 0.51059 0.22625 0.51055 0.22672 0.51136 0.23609 0.51122 0.23664 0.51440 0.25431 0.51450 0.25392 0.51475 0.25501 0.51485 0.25428 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 N N N N C C C C C C C C C C C C H H H H H H H H -0.189590 -0.190459 -0.085637 -0.085809 0.321758 0.321296 0.010241 0.010721 -0.323733 -0.323168 -0.301873 -0.300924 -0.198105 -0.198630 -0.209296 -0.211371 0.263156 0.262736 0.252550 0.252145 0.231289 0.231582 0.230244 0.230877 0.00000 2.00426134e-04 1.23601824e-03 -2.84752439e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 0.0031 -0.0001 0.0032 -68.8956 -89.4568 -97.3576 -2.8125 0.0002 -0.0001 16.3410 -4.2201 -12.1209 -2.8125 0.0002 -0.0001 -1.1801 -4.1397 -0.0215 -0.6782 -1.0962 -0.0022 -0.5440 -1.4971 -0.0070 0.0016 -3602.9025 -789.4611 -104.3596 21.5441 0.0047 -5.5128 0.0068 0.0007 0.0091 -716.8541 -827.7981 -169.0628 -0.0027 0.0011 8.4055 0 -680.116661 3.96E-9 7.214E-4 12.1491502,-3.1375276,-9.0116225,-2.0910434,0.0001452,-0.0000897 C01 [X(C12H8N4)] 0.0002004 0.001236 -0.0000285 @ -0.001931696 0.002028698 0.000006752 0.001042230 -0.003232848 0.000004625 -0.000711245 0.000617690 -0.000004786 0.000790245 0.000739220 -0.000003817 0.001089480 -0.000041275 -0.000005276 -0.000657144 -0.000286136 -0.000001787 -0.000872855 -0.000769113 0.000000525 -0.000692338 0.000897618 0.000000127 0.000472811 -0.000407221 0.000001885 -0.000614392 -0.001469319 0.000001002 0.001981899 0.000531933 0.000000985 0.000224784 0.001471682 -0.000000249 0.000514945 -0.000193953 -0.000000300 -0.000206820 0.000559758 0.000000121 -0.000733768 0.000271094 0.000000068 -0.000004406 -0.000543900 -0.000000285 -0.000132734 -0.000226654 -0.000000033 0.000119238 0.000417153 0.000000363 0.000088100 0.000156118 0.000000063 -0.000197240 -0.000426800 0.000000312 0.000064242 -0.000163743 0.000000112 0.000145554 0.000161403 -0.000000234 0.000215682 0.000201342 -0.000000184 0.000005428 -0.000292746 0.000000009 200.15519999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s1;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000081547 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s1;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25114.inp" -scrdir="/scratch/" chk=000081547-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 000081547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 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 12.0000000 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 0 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 (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| 0.003241 0.000722 0.008307 0.003032 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.333071e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.7484629834 176 416 176 54 54 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 24 24 24 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 0 200.15519999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s1;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427564 0.000000 2.347624 1.372074 0.000000 1.370416 2.344962 3.568314 0.000000 1.389429 2.253875 2.375386 2.592309 0.000000 2.253172 1.388240 2.591813 2.372631 3.460711 0.000000 2.249262 2.159214 1.402121 3.619353 1.449716 3.547361 0.000000 2.159213 2.247572 3.619256 1.401930 3.548567 1.447745 4.170997 0.000000 2.558959 3.650208 3.709665 3.386604 1.410822 4.779802 2.515759 4.607888 0.000000 3.648785 2.558080 3.386143 3.705128 4.779540 1.409731 4.606769 2.510973 6.139360 0.000000 3.594823 3.560002 2.542890 4.947018 2.475617 4.942488 1.424063 5.589491 2.911412 5.911981 0.000000 3.556983 3.590473 4.943861 2.540445 4.940807 2.471867 5.586520 1.421151 5.910154 2.904490 7.007284 0.000000 3.750289 4.570848 4.221910 4.742328 2.396181 5.846089 2.832580 5.883980 1.406233 7.127475 2.483294 7.232862 0.000000 4.571275 3.750546 4.742340 4.220357 5.847431 2.397534 5.883853 2.831128 7.128825 1.405613 7.235425 2.480353 8.239086 0.000000 4.140781 4.528094 3.764723 5.368966 2.782083 5.904981 2.421726 6.282099 2.475647 7.024804 1.403011 7.693573 1.433968 8.277492 0.000000 4.529180 4.141508 5.370153 3.764667 5.907171 2.783951 6.283181 2.422115 7.026504 2.473990 7.697497 1.402996 8.278348 1.433763 8.560217 0.000000 2.910206 4.226587 4.562509 3.298645 2.187478 5.149223 3.506049 4.662199 1.093493 6.553821 4.004852 5.817139 2.193989 7.378783 3.478588 7.061361 0.000000 4.225759 2.909624 3.297534 4.558504 5.149358 2.186191 4.660937 3.501822 6.554788 1.093867 5.818590 3.998309 7.378049 2.192087 7.060157 3.476560 7.114657 0.000000 4.438442 4.100275 2.847473 5.808701 3.473413 5.422764 2.189422 6.275880 4.005114 6.189270 1.093703 7.668824 3.481373 7.570500 2.187470 8.206628 5.098551 5.900757 0.000000 4.096269 4.433880 5.805761 2.844235 5.420240 3.469776 6.272845 2.186588 6.185998 3.998748 7.668790 1.094258 7.567162 3.478642 8.202252 2.186186 5.897694 5.092563 8.420972 0.000000 4.691434 5.619658 5.316600 5.539449 3.396735 6.856544 3.926991 6.772046 2.165202 8.168216 3.459831 8.071314 1.094872 9.236766 2.188962 9.188673 2.527204 8.455413 4.368620 8.302468 0.000000 5.618988 4.690007 5.536818 5.314710 6.856425 3.396661 6.769657 3.925360 8.168444 2.163747 8.071269 3.458532 9.235212 1.094601 9.185802 2.190079 8.455374 2.523015 8.302962 4.367967 10.252870 0.000000 5.235296 5.562929 4.684304 6.462207 3.877482 6.948093 3.417738 7.372389 3.452458 8.016426 2.159718 8.785916 2.183599 9.301064 1.095788 9.632384 4.367803 7.973446 2.513496 9.297369 2.496634 10.180156 0.000000 5.562499 5.235448 6.463188 4.682429 6.948860 3.879032 7.372761 3.416790 8.016151 3.452301 8.789196 2.159461 9.300325 2.185511 9.631291 1.095383 7.972262 4.367576 9.301447 2.510983 10.181350 2.502123 10.708308 0.000000 C12H8N4 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 0 200.15519999999992 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s1;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8583095 0.3265942 0.2777757 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= 6328 NPrTT= 33256 LenC2= 5762 LenP2D= 19886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.36D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -679.770334536550 -678.802049601352 0.968284935198 -679.620360004705 -0.818310403352 -680.105502361388 -0.485142356684 -680.100693345831 0.004809015557 -680.115587802123 -0.014894456292 -680.116583737116 -0.000995934993 -680.116609656524 -0.000025919408 -680.116647040846 -0.000037384323 -680.116652742289 -0.000005701443 -680.116651908414 0.000000833875 -680.116651863222 0.000000045192 -680.116652058143 -0.000000194921 -680.116652074520 -0.000000016377 -680.116652082924 -0.000000008404 -680.116652085577 -0.000000002653 -680.116652085596 -0.000000000018 -680.116652085589 0.000000000007 -680.116652085615 -0.000000000026 -680.116652086 19 6.769129644911e+02 -3.536307792059e+03 1.201529712499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093528. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.78D-15 1.33D-09 XBig12= 1.20D+03 2.17D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.78D-15 1.33D-09 XBig12= 3.60D+02 3.45D+00. 72 vectors produced by pass 2 Test12= 8.78D-15 1.33D-09 XBig12= 2.17D+00 2.41D-01. 72 vectors produced by pass 3 Test12= 8.78D-15 1.33D-09 XBig12= 1.61D-03 4.96D-03. 65 vectors produced by pass 4 Test12= 8.78D-15 1.33D-09 XBig12= 2.54D-07 5.45D-05. 17 vectors produced by pass 5 Test12= 8.78D-15 1.33D-09 XBig12= 2.00D-11 5.25D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.33D-09 XBig12= 2.21D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.922 4.107 155.649 0.000 0.002 58.634 670.750 48.641 436.916 0.001 0.009 88.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187.700S 2017-06-13T08:06:06.000+02:00 -14.13815 -14.13784 -14.04461 -14.04454 -9.96961 -9.96933 -9.95774 -9.95741 -9.93006 -9.92978 -9.92243 -9.92215 -9.92125 -9.92120 -9.92063 -9.92056 -1.06626 -0.93143 -0.84983 -0.79141 -0.78222 -0.75746 -0.69576 -0.69139 -0.68078 -0.62314 -0.60249 -0.57561 -0.55378 -0.54027 -0.50303 -0.49181 -0.48801 -0.47503 -0.43114 -0.42160 -0.41917 -0.40836 -0.40554 -0.40312 -0.36306 -0.34657 -0.34546 -0.34395 -0.33298 -0.33123 -0.32590 -0.28612 -0.26975 -0.26850 -0.25263 -0.23405 -0.22143 -0.17949 -0.09670 -0.04510 -0.03848 -0.02435 -0.01522 0.04516 0.06447 0.08716 0.09247 0.09749 0.09936 0.11202 0.12240 0.12905 0.13239 0.13285 0.14488 0.14985 0.15242 0.17588 0.19558 0.19654 0.20805 0.22057 0.22089 0.24736 0.25517 0.25714 0.26582 0.26645 0.27520 0.27687 0.31245 0.31352 0.31784 0.32475 0.32786 0.33793 0.34189 0.34231 0.35348 0.35554 0.36571 0.37723 0.37876 0.38251 0.38807 0.39677 0.40018 0.40118 0.40194 0.40969 0.41366 0.41446 0.43842 0.45412 0.45930 0.46829 0.47004 0.48642 0.50317 0.52071 0.54419 0.57265 0.57741 0.59229 0.60232 0.60670 0.62179 0.62336 0.63017 0.64536 0.65465 0.65803 0.67056 0.67629 0.70011 0.70047 0.80299 0.82022 0.86081 0.90470 0.90531 0.90790 0.92722 0.94761 0.95854 0.97049 0.99782 1.03912 1.04550 1.10431 1.10778 1.11599 1.13776 1.18029 1.18100 1.24423 1.27987 1.28517 1.42385 1.42953 1.44907 1.47481 1.50482 1.51270 22.25951 22.26316 22.52167 22.53033 22.55687 22.55914 22.62423 22.62477 22.64642 22.65954 22.74734 22.75211 31.41119 31.46215 31.52932 31.54212 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 N N N N C C C C C C C C C C C C H H H H H H H H -0.189586 -0.190455 -0.085639 -0.085810 0.321758 0.321296 0.010260 0.010740 -0.323738 -0.323172 -0.301890 -0.300941 -0.198102 -0.198627 -0.209293 -0.211368 0.263152 0.262732 0.252552 0.252147 0.231286 0.231580 0.230242 0.230876 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 N N N N C C C C C C C C C C C C -0.189586 -0.190455 -0.085639 -0.085810 0.321758 0.321296 0.010260 0.010740 -0.060586 -0.060440 -0.049337 -0.048794 0.033184 0.032952 0.020949 0.019508 0.00000 -1.89286185e-04 -1.23857563e-03 -2.85316000e-05 3.21922481e+02 4.10709987e+00 1.55649149e+02 -1.36080092e-05 2.26725724e-03 5.86343916e+01 -10.8163 -6.6988 0.0005 0.0006 0.0009 10.9012 69.8308 128.4057 159.0361 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 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 69.8189 128.3843 159.0343 202.8671 240.4947 315.2285 318.2609 364.1914 418.3905 422.8586 443.5686 549.4536 553.2152 559.9411 567.0113 594.3651 614.9675 634.9507 679.7829 735.7024 738.5701 753.2962 756.6301 772.0646 796.0377 853.3086 854.8872 856.4957 916.9181 943.9712 945.5687 980.4792 980.6520 990.9688 1000.9348 1002.4832 1066.9941 1067.3335 1129.8163 1132.6870 1161.9406 1169.9328 1236.2967 1246.8152 1293.1023 1297.6641 1328.6945 1381.7987 1408.1984 1423.6533 1442.8600 1459.6176 1475.3389 1500.4394 1559.8946 1586.8666 1619.8209 1629.3634 3137.8402 3140.3482 3155.3879 3155.5798 3169.2999 3173.3214 3179.0129 3180.4236 5.8774 3.9124 5.1277 5.3216 5.9268 6.3300 6.2949 6.7114 5.6173 2.9730 3.3757 4.5217 7.9140 7.9809 4.0087 8.0495 6.3341 7.9463 6.1418 4.2770 4.7387 1.2733 1.3168 11.8206 5.7084 1.4008 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