Gaussian 09 GINC-KIMIK2023 CBGUSER 000249097 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1765999999999 0 1 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9320.inp" -scrdir="/scratch/" chk=000249097.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249097 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 1 1 1 2 2 2 3 3 4 4 5 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 7 19 6 8 20 5 9 6 10 6 9 11 10 12 13 14 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.4154 1.4017 1.0075 1.4154 1.4017 1.0075 1.3551 1.4038 1.3551 1.4038 1.454 1.4428 1.4095 1.4428 1.4095 1.4126 1.4126 1.3818 1.0856 1.3818 1.0856 1.3807 1.0886 1.3807 1.0886 1.4243 1.0903 1.4243 1.0903 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 5 5 7 6 6 8 5 6 1 1 3 2 2 4 1 1 9 2 2 10 3 3 7 4 4 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 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 17 17 17 18 18 18 7 19 19 8 20 20 9 10 3 6 6 4 5 5 9 11 11 10 12 12 7 13 13 8 14 14 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 106.2768 125.8723 127.8509 106.2768 125.8722 127.851 105.5248 105.5248 112.464 121.9789 125.5571 112.464 121.979 125.5571 106.0151 132.3861 121.5988 106.0152 132.3861 121.5988 109.7193 130.4551 119.8256 109.7193 130.4551 119.8256 116.9573 120.9186 122.1241 116.9572 120.9185 122.1243 117.8248 119.649 122.5261 117.8249 119.6491 122.526 121.9467 119.8294 118.2239 121.9468 119.8293 118.2239 121.8468 119.9495 118.2037 121.8467 119.9495 118.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 7 7 19 19 5 5 19 19 8 8 20 20 6 6 20 20 9 9 5 5 10 10 6 6 1 1 3 3 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 7 7 4 4 8 8 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 15 16 16 16 16 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 5 5 9 9 6 6 10 10 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 3 6 3 6 9 11 9 11 4 5 4 5 10 12 10 12 1 6 7 13 2 5 8 14 2 4 2 4 3 13 3 13 15 21 15 21 4 14 4 14 16 22 16 22 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 28 -0.0043 179.9972 -179.9961 0.0054 0.0031 -179.9984 179.9947 -0.0068 -0.0082 179.995 -179.9957 0.0075 0.0072 -179.9976 179.9944 -0.0104 0.0035 -179.9981 -0.0014 -180.0 0.0055 -179.9979 -0.0007 179.9988 179.9703 -0.026 -0.028 179.9757 -0.0011 179.9976 -179.9999 -0.0011 179.9964 0.004 -0.0053 -179.9977 -0.0042 179.9962 179.9999 0.0004 -179.996 0.0027 -0.0014 179.9973 -179.9964 -0.0046 0.0051 179.9969 -179.9994 -0.0008 0.0 179.9986 0.0076 -179.9954 180.0 -0.0031 0.002 179.9983 -179.9966 -0.0003 -0.0029 179.9922 -179.9944 0.0006 0.0007 179.9994 -179.9979 0.0009 -0.0038 -179.9989 179.9992 0.0041 -0.0018 179.9995 -179.9981 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7071 LenP2D= 23651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01375 0.01574 0.01574 0.01604 0.01604 0.01657 0.01657 0.01726 0.01726 0.01773 0.01773 0.01875 0.01875 0.01952 0.01952 0.02013 0.02013 0.02067 0.02067 0.02141 0.02141 0.02161 0.02161 0.02209 0.02209 0.11922 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16064 0.22000 0.22019 0.22587 0.22588 0.23767 0.23851 0.24501 0.24557 0.25000 0.25000 0.25062 0.25963 0.33633 0.34775 0.34796 0.34837 0.34880 0.34969 0.35023 0.35037 0.35324 0.35486 0.37740 0.38128 0.40256 0.40900 0.41184 0.41224 0.41448 0.42175 0.43003 0.43475 0.43913 0.44930 0.44947 0.46401 0.46702 0.47420 0.47760 0.48288 0.49914 0.51953 0.54339 RFO step: Lambda=-2.36769819D-05. 1 2 3 0.00183939 0.00000376 0.00000000 0.00000335 0.00000037 0.00000037 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 R28 R29 R30 R31 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 A45 A46 A47 A48 A49 A50 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 D69 D70 D71 D72 D73 D74 D75 D76 2.63876 2.64316 1.92817 2.63876 2.64316 1.92817 2.55369 2.66362 2.55369 2.66362 2.73107 2.72629 2.66727 2.72629 2.66727 2.67578 2.67578 2.66503 2.06969 2.66503 2.06969 2.66113 2.06816 2.66113 2.06816 2.70164 2.07050 2.70164 2.07050 2.07021 2.07021 1.87184 2.15964 2.25171 1.87184 2.15964 2.25171 1.82629 1.82629 1.97131 2.12215 2.18973 1.97131 2.12215 2.18973 1.83142 2.31716 2.13461 1.83142 2.31716 2.13461 1.92391 2.26539 2.09389 1.92391 2.26539 2.09389 2.03697 2.12843 2.11779 2.03697 2.12843 2.11779 2.05790 2.09679 2.12849 2.05790 2.09679 2.12849 2.12369 2.08392 2.07558 2.12369 2.08392 2.07558 2.11932 2.08927 2.07460 2.11932 2.08927 2.07460 -0.00006 3.14157 -3.14156 0.00007 0.00004 -3.14157 3.14153 -0.00008 -0.00013 3.14153 -3.14158 0.00008 0.00009 -3.14154 3.14153 -0.00010 0.00006 -3.14158 -0.00003 3.14157 0.00011 -3.14156 -0.00004 3.14155 3.14144 -0.00007 -0.00011 3.14156 -0.00001 3.14158 -3.14158 0.00001 -3.14158 0.00001 0.00000 3.14159 -0.00003 3.14156 -3.14159 0.00001 -3.14155 0.00003 -0.00001 3.14158 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 -0.00012 0.00020 -0.00030 -0.00012 0.00021 -0.00030 0.00030 0.00057 0.00030 0.00057 0.00034 0.00039 -0.00069 0.00039 -0.00069 -0.00082 -0.00082 0.00006 -0.00036 0.00006 -0.00036 0.00020 -0.00028 0.00020 -0.00028 -0.00122 -0.00010 -0.00122 -0.00010 -0.00015 -0.00015 0.00006 -0.00038 0.00031 0.00006 -0.00038 0.00031 -0.00051 -0.00051 0.00040 0.00017 -0.00058 0.00040 0.00017 -0.00058 -0.00021 0.00022 -0.00001 -0.00021 0.00022 -0.00001 0.00025 -0.00010 -0.00015 0.00025 -0.00010 -0.00015 -0.00001 0.00038 -0.00037 -0.00001 0.00038 -0.00037 0.00001 0.00025 -0.00026 0.00001 0.00025 -0.00026 0.00002 -0.00029 0.00027 0.00002 -0.00029 0.00027 0.00013 -0.00028 0.00015 0.00013 -0.00028 0.00015 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 0.00000 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 -0.00251 0.00075 0.00050 -0.00251 0.00075 0.00050 0.00113 0.00087 0.00113 0.00087 0.00094 0.00072 -0.00190 0.00072 -0.00190 -0.00137 -0.00137 0.00144 0.00008 0.00144 0.00008 0.00101 0.00016 0.00101 0.00016 -0.00126 0.00000 -0.00126 0.00000 0.00000 0.00000 0.00023 -0.00312 0.00288 0.00023 -0.00312 0.00288 -0.00020 -0.00020 0.00058 -0.00035 -0.00023 0.00058 -0.00035 -0.00023 0.00015 -0.00005 -0.00010 0.00015 -0.00005 -0.00010 -0.00078 -0.00034 0.00111 -0.00078 -0.00034 0.00111 -0.00066 0.00203 -0.00138 -0.00066 0.00203 -0.00138 -0.00095 0.00197 -0.00102 -0.00095 0.00197 -0.00102 0.00064 -0.00189 0.00125 0.00064 -0.00189 0.00125 -0.00005 -0.00138 0.00143 -0.00005 -0.00138 0.00143 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00003 -0.00004 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00002 0.00003 0.00006 0.00005 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00001 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 0.00087 -0.00011 -0.00084 0.00087 -0.00011 -0.00084 -0.00024 0.00123 -0.00024 0.00123 0.00022 0.00088 -0.00052 0.00088 -0.00052 -0.00128 -0.00128 -0.00014 -0.00108 -0.00014 -0.00108 0.00052 -0.00096 0.00052 -0.00096 -0.00272 -0.00021 -0.00272 -0.00021 -0.00038 -0.00038 0.00021 -0.00108 0.00087 0.00021 -0.00108 0.00087 -0.00247 -0.00247 0.00161 0.00112 -0.00273 0.00161 0.00112 -0.00273 -0.00155 0.00117 0.00038 -0.00155 0.00117 0.00038 0.00220 -0.00068 -0.00152 0.00220 -0.00068 -0.00152 0.00039 0.00180 -0.00219 0.00039 0.00180 -0.00219 0.00082 0.00064 -0.00146 0.00082 0.00064 -0.00146 -0.00060 -0.00096 0.00155 -0.00060 -0.00096 0.00155 0.00053 -0.00106 0.00053 0.00053 -0.00106 0.00053 0.00020 0.00007 0.00008 -0.00005 -0.00011 -0.00009 0.00002 0.00004 0.00044 0.00020 0.00019 -0.00005 -0.00030 -0.00021 -0.00003 0.00006 -0.00020 -0.00006 0.00012 0.00010 -0.00038 -0.00013 0.00017 0.00018 0.00024 -0.00003 0.00009 -0.00018 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00008 0.00008 0.00000 0.00000 -0.00010 -0.00007 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00164 0.00064 -0.00034 -0.00164 0.00064 -0.00034 0.00089 0.00211 0.00089 0.00211 0.00115 0.00160 -0.00242 0.00160 -0.00242 -0.00264 -0.00264 0.00129 -0.00100 0.00129 -0.00100 0.00152 -0.00081 0.00152 -0.00081 -0.00398 -0.00021 -0.00398 -0.00021 -0.00038 -0.00038 0.00044 -0.00420 0.00376 0.00044 -0.00420 0.00376 -0.00266 -0.00266 0.00219 0.00077 -0.00297 0.00219 0.00077 -0.00297 -0.00139 0.00111 0.00028 -0.00139 0.00111 0.00028 0.00142 -0.00102 -0.00040 0.00142 -0.00102 -0.00040 -0.00027 0.00384 -0.00357 -0.00027 0.00384 -0.00357 -0.00013 0.00261 -0.00248 -0.00013 0.00261 -0.00248 0.00004 -0.00285 0.00280 0.00004 -0.00285 0.00280 0.00048 -0.00244 0.00196 0.00048 -0.00244 0.00196 0.00018 0.00006 0.00006 -0.00006 -0.00010 -0.00008 0.00003 0.00005 0.00039 0.00018 0.00015 -0.00006 -0.00026 -0.00018 -0.00001 0.00007 -0.00017 -0.00005 0.00010 0.00009 -0.00033 -0.00011 0.00015 0.00016 0.00027 0.00003 0.00014 -0.00010 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00007 0.00007 0.00000 0.00000 -0.00009 -0.00006 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 2.63712 2.64380 1.92783 2.63712 2.64380 1.92783 2.55458 2.66573 2.55458 2.66573 2.73222 2.72788 2.66485 2.72788 2.66485 2.67314 2.67314 2.66633 2.06869 2.66633 2.06869 2.66265 2.06735 2.66265 2.06735 2.69766 2.07029 2.69766 2.07029 2.06982 2.06982 1.87228 2.15544 2.25546 1.87228 2.15544 2.25546 1.82363 1.82363 1.97350 2.12292 2.18676 1.97350 2.12292 2.18676 1.83002 2.31828 2.13488 1.83002 2.31828 2.13488 1.92533 2.26437 2.09348 1.92533 2.26437 2.09348 2.03670 2.13227 2.11422 2.03670 2.13227 2.11422 2.05777 2.09940 2.12601 2.05777 2.09940 2.12601 2.12374 2.08107 2.07838 2.12374 2.08107 2.07838 2.11980 2.08683 2.07656 2.11980 2.08683 2.07656 0.00012 -3.14156 -3.14150 0.00001 -0.00006 3.14154 3.14156 -0.00003 0.00025 -3.14148 -3.14143 0.00002 -0.00017 3.14147 3.14153 -0.00003 -0.00012 3.14156 0.00007 -3.14153 -0.00022 3.14152 0.00011 -3.14148 -3.14147 -0.00004 0.00003 3.14146 -0.00001 -3.14159 3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00004 -3.14156 -3.14159 0.00000 3.14155 -0.00003 0.00000 -3.14157 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14158 3.14157 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001222 0.000267 0.008805 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.709725e-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 R28 R29 R30 R31 1 1 1 2 2 2 3 3 4 4 5 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 7 19 6 8 20 5 9 6 10 6 9 11 10 12 13 14 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.3964 1.3987 1.0203 1.3964 1.3987 1.0203 1.3514 1.4095 1.3514 1.4095 1.4452 1.4427 1.4115 1.4427 1.4115 1.416 1.416 1.4103 1.0952 1.4103 1.0952 1.4082 1.0944 1.4082 1.0944 1.4296 1.0957 1.4296 1.0957 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A45 A46 A47 A48 A49 A50 5 5 7 6 6 8 5 6 1 1 3 2 2 4 1 1 9 2 2 10 3 3 7 4 4 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 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 17 17 17 18 18 18 7 19 19 8 20 20 9 10 3 6 6 4 5 5 9 11 11 10 12 12 7 13 13 8 14 14 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 107.2486 123.738 129.0133 107.2486 123.738 129.0134 104.6389 104.6389 112.9479 121.5901 125.462 112.9479 121.5901 125.462 104.9324 132.7636 122.3039 104.9324 132.7636 122.3039 110.2321 129.7971 119.9708 110.2321 129.7971 119.9708 116.7096 121.9502 121.3402 116.7096 121.9501 121.3402 117.909 120.1374 121.9536 117.909 120.1374 121.9536 121.6785 119.3997 118.9218 121.6785 119.3997 118.9218 121.4282 119.7061 118.8657 121.4282 119.7061 118.8657 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001 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 D69 D70 D71 D72 D73 D74 D75 7 7 19 19 5 5 19 19 8 8 20 20 6 6 20 20 9 9 5 5 10 10 6 6 1 1 3 3 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 7 7 4 4 8 8 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 15 16 16 16 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 5 5 9 9 6 6 10 10 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 3 6 3 6 9 11 9 11 4 5 4 5 10 12 10 12 1 6 7 13 2 5 8 14 2 4 2 4 3 13 3 13 15 21 15 21 4 14 4 14 16 22 16 22 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 -0.0036 -180.0014 -179.9983 0.0038 0.0022 180.0012 179.9966 -0.0044 -0.0075 -180.0037 -179.9994 0.0044 0.0053 180.003 179.9967 -0.0056 0.0032 180.001 -0.0017 -180.0015 0.0061 180.0021 -0.0025 -180.0027 -180.0086 -0.0042 -0.0061 179.9982 -0.0003 -180.0005 180.0005 0.0003 180.001 0.0008 -0.0001 -180.0003 -0.0018 -180.0017 -179.9998 0.0003 180.0023 0.0019 -0.0003 -180.0007 -180.0005 -0.0001 -0.0002 180.0002 180.0001 0.0002 -0.0001 180.0 -0.0001 -180.0003 180.0 -0.0002 0.0001 -180.0003 180.0005 0.0001 0.0 180.0005 -180.0004 0.0001 -0.0001 180.0002 179.9998 0.0001 0.0002 -180.0003 180.0004 -0.0001 0.0002 -180.0002 180.0005 -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|-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 0 0 0 224.1765999999999 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.806195 0.000000 2.303328 2.993178 0.000000 2.993177 2.303328 3.747231 0.000000 1.415405 2.509421 1.355071 2.498331 0.000000 2.509421 1.415405 2.498331 1.355072 1.453965 0.000000 1.401708 4.753959 2.327919 4.350059 2.253950 3.646652 0.000000 4.753959 1.401707 4.350059 2.327919 3.646651 2.253950 5.885805 0.000000 2.272081 4.349188 1.403829 4.678072 2.196649 3.614687 1.442794 5.663384 0.000000 4.349187 2.272082 4.678073 1.403828 3.614688 2.196650 5.663384 1.442795 5.802452 0.000000 2.572022 6.155954 3.661934 5.556853 3.648797 5.001079 1.409517 7.252731 2.489884 6.921142 0.000000 6.155954 2.572022 5.556854 3.661934 5.001080 3.648797 7.252732 1.409518 6.921143 2.489886 8.633367 0.000000 3.609819 5.541011 2.557266 6.080402 3.586891 4.968023 2.470720 6.907020 1.412606 7.164412 2.884021 8.089498 0.000000 5.541009 3.609818 6.080401 2.557265 4.968022 3.586890 6.907019 2.470720 7.164411 1.412605 8.089496 2.884021 8.542836 0.000000 3.744953 6.990024 4.175868 6.724919 4.558616 5.993127 2.379488 8.203714 2.791902 8.042453 1.381798 9.539376 2.451622 9.280146 0.000000 6.990022 3.744951 6.724919 4.175866 5.993125 4.558615 8.203713 2.379487 8.042452 2.791901 9.539374 1.381797 9.280146 2.451621 10.549079 0.000000 4.147014 6.731543 3.748267 6.945443 4.534825 5.979982 2.774840 8.055398 2.392194 8.147359 2.453756 9.301313 1.380710 9.479001 1.424338 10.434587 0.000000 6.731542 4.147013 6.945443 3.748267 5.979982 4.534825 8.055398 2.774840 8.147358 2.392194 9.301312 2.453755 9.479002 1.380711 10.434588 1.424337 10.513593 0.000000 1.007454 4.211878 3.263031 2.807992 2.165526 2.806924 2.170893 4.911201 3.257126 4.211493 2.980216 6.316418 4.550803 5.224129 4.303810 6.973526 4.936506 6.512299 0.000000 4.211877 1.007455 2.807992 3.263031 2.806924 2.165525 4.911201 2.170893 4.211493 3.257127 6.316417 2.980217 5.224130 4.550802 6.973527 4.303809 6.512299 4.936506 4.798190 0.000000 2.914109 6.698819 4.504171 5.732011 4.215287 5.423191 2.176648 7.661997 3.476062 7.132591 1.085618 9.067061 3.969635 8.176469 2.164096 9.852961 3.447815 9.460604 2.952698 6.993964 0.000000 6.698818 2.914107 5.732011 4.504170 5.423190 4.215286 7.661996 2.176648 7.132591 3.476062 9.067059 1.085617 8.176470 3.969634 9.852962 2.164096 9.460604 3.447814 6.993963 2.952697 9.604440 0.000000 4.439795 5.671944 2.864625 6.591961 4.115408 5.362796 3.457236 7.071635 2.168433 7.534672 3.972615 8.131728 1.088649 8.941142 3.451520 9.400409 2.169772 9.757001 5.424428 5.169725 5.058216 8.073181 0.000000 5.671944 4.439795 6.591963 2.864626 5.362798 4.115410 7.071637 3.457237 7.534673 2.168433 8.131728 3.972616 8.941144 1.088650 9.400411 3.451519 9.757002 2.169773 5.169726 5.424429 8.073182 5.058216 9.448722 0.000000 4.685424 8.059836 5.266023 7.678572 5.604419 7.022684 3.379261 9.250542 3.881280 9.024438 2.144063 10.599109 3.416572 10.221919 1.090325 11.581161 2.164815 11.412799 5.117394 8.061897 2.501570 10.933223 4.326999 10.275546 0.000000 8.059835 4.685423 7.678572 5.266023 7.022684 5.604419 9.250542 3.379261 9.024438 3.881281 10.599108 2.144062 10.221920 3.416573 11.581162 1.090326 11.412799 2.164815 8.061897 5.117394 10.933224 2.501569 10.275545 4.326999 12.623042 0.000000 5.236235 7.670839 4.678309 8.009410 5.570637 7.002954 3.863724 9.022713 3.389600 9.184835 3.417757 10.227552 2.143919 10.531381 2.164155 11.400628 1.089789 11.536747 6.021641 7.366649 4.321146 10.318270 2.510260 10.833011 2.455016 12.355559 0.000000 7.670838 5.236234 8.009410 4.678309 7.002954 5.570637 9.022713 3.863724 9.184835 3.389600 10.227551 3.417756 10.531382 2.143920 11.400628 2.164155 11.536747 1.089789 7.366649 6.021641 10.318270 4.321145 10.833010 2.510260 12.355559 2.455016 12.571106 0.000000 1.9133834 0.1781277 0.1629571 -9.98649 -9.95275 -9.95275 -9.93521 -9.93520 -9.91478 -9.91477 -9.90930 -9.90930 -9.90737 -9.90736 -9.90490 -9.90490 -0.94920 -0.93471 -0.82087 -0.81086 -0.78394 -0.77625 -0.70654 -0.68689 -0.68421 -0.66334 -0.60846 -0.57715 -0.57647 -0.55979 -0.54257 -0.54113 -0.50495 -0.49199 -0.46749 -0.45497 -0.44067 -0.41641 -0.40772 -0.40307 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1.094423 9.402418 3.476300 9.762705 2.193650 5.107813 5.437344 8.054896 5.094160 9.442433 0.000000 4.710674 8.055514 5.303245 7.672145 5.624470 7.030868 3.402581 9.254747 3.911855 9.021682 2.169425 10.602270 3.453249 10.216771 1.095663 11.607468 2.181617 11.437077 5.173025 8.021095 2.517857 10.951525 4.366022 10.273318 0.000000 8.055514 4.710674 7.672146 5.303245 7.030868 5.624470 9.254747 3.402581 9.021682 3.911855 10.602270 2.169425 10.216771 3.453249 11.607468 1.095663 11.437077 2.181617 8.021095 5.173025 10.951525 2.517857 10.273318 4.366022 12.650964 0.000000 5.256207 7.669326 4.707565 8.011839 5.588904 7.014017 3.890883 9.025156 3.418275 9.185492 3.456717 10.223999 2.170752 10.533740 2.180872 11.425503 1.095506 11.564193 6.071122 7.321484 4.362652 10.325080 2.530398 10.842731 2.488392 12.378179 0.000000 7.669326 5.256207 8.011839 4.707565 7.014017 5.588904 9.025156 3.890883 9.185492 3.418275 10.223999 3.456717 10.533740 2.170752 11.425503 2.180872 11.564193 1.095506 7.321484 6.071122 10.325080 4.362652 10.842731 2.530397 12.378178 2.488392 12.600631 0.000000 1.9051725 0.1784911 0.1632012 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7077 LenP2D= 23657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.66D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -757.272025446626 -757.230370610800 0.041654835826 -757.485528427457 -0.255157816657 -757.518816398950 -0.033287971493 -757.529431764693 -0.010615365743 -757.533015469312 -0.003583704618 -757.533234097295 -0.000218627983 -757.533241170658 -0.000007073363 -757.533229781955 0.000011388703 -757.533229815077 -0.000000033122 -757.533230034672 -0.000000219595 -757.533230121623 -0.000000086951 -757.533230132755 -0.000000011132 -757.533230133195 -0.000000000440 -757.533230133272 -0.000000000077 -757.533230133266 0.000000000006 -757.533230133 16 7.541432061002e+02 -4.024383221736e+03 1.381365841532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.04954349e-07 -1.55391538e-06 4.49167205e-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 26 27 28 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004383920 -0.024475624 -0.000013633 0.004383145 0.024475056 -0.000022566 0.007430346 -0.000765683 -0.000001279 -0.007430943 0.000765341 -0.000003169 -0.002486208 0.006739022 0.000008316 0.002486695 -0.006738207 0.000013849 0.001600568 -0.000285996 0.000006059 -0.001599480 0.000286235 0.000010159 0.005915062 0.008691440 0.000009123 -0.005915843 -0.008692707 0.000000890 0.019338232 0.009466588 -0.000006904 -0.019340050 -0.009465917 0.000003428 0.018180982 -0.010249771 -0.000010544 -0.018179327 0.010250773 -0.000002810 -0.018157734 -0.008497595 0.000005183 0.018159812 0.008496757 0.000002144 -0.018270263 0.007171806 -0.000004989 0.018269413 -0.007170941 -0.000002236 0.006755099 0.008886248 0.000001149 -0.006754851 -0.008886005 0.000000902 -0.001723371 0.006445181 0.000002976 0.001723541 -0.006445846 0.000000289 -0.000559914 -0.003730805 0.000002547 0.000559771 0.003730172 0.000000406 -0.002866353 0.002283231 0.000000251 0.002865637 -0.002282760 -0.000001303 -0.003122164 -0.002315419 0.000002132 0.003122119 0.002315427 -0.000000370 0.024475624 0.008072686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -757.537577678675 -757.537664686127 -0.000087007453 -757.537644767519 0.000019918608 -757.537669564265 -0.000024796745 -757.537650981439 0.000018582826 -757.537650729199 0.000000252240 -757.537651306790 -0.000000577591 -757.537651350007 -0.000000043216 -757.537651374272 -0.000000024265 -757.537651374390 -0.000000000118 -757.537651374439 -0.000000000049 -757.537651374430 0.000000000009 -757.537651374 12 7.538515762192e+02 -4.021927877086e+03 1.380286865831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V -14.059958 -14.059954 -14.001332 -14.001331 -9.985204 -9.984992 -9.954781 -9.954778 -9.936674 -9.936671 -9.918634 -9.918629 -9.913279 -9.913277 -9.910618 -9.910614 -9.908975 -9.908974 -0.954950 -0.939420 -0.822144 -0.810805 -0.780375 -0.771033 -0.707701 -0.682953 -0.679461 -0.663810 -0.608962 -0.576099 -0.575606 -0.560033 -0.542077 -0.540349 -0.503619 -0.490120 -0.467579 -0.455942 -0.439723 -0.420343 -0.405439 -0.401451 -0.401244 -0.395817 -0.395488 -0.391537 -0.375373 -0.332733 -0.328118 -0.321468 -0.321401 -0.319589 -0.302550 -0.281183 -0.280468 -0.236044 -0.234818 -0.234424 -0.212552 -0.208885 -0.196740 -0.087644 -0.039216 -0.024968 -0.023437 -0.012956 0.057203 0.058464 0.066035 0.094491 0.096183 0.106165 0.108802 0.116814 0.126185 0.126993 0.133580 0.138509 0.144513 0.145616 0.165829 0.180512 0.186758 0.189774 0.199408 0.212728 0.218044 0.221384 0.237214 0.242290 0.256547 0.262493 0.268789 0.269253 0.274179 0.287897 0.292111 0.295676 0.307667 0.325913 0.327909 0.328184 0.334030 0.337716 0.358094 0.359324 0.362457 0.363308 0.374014 0.377429 0.381033 0.383137 0.388577 0.392383 0.394778 0.397471 0.405937 0.414346 0.415461 0.423030 0.426180 0.432483 0.444279 0.457621 0.472383 0.476421 0.481000 0.498954 0.499204 0.513455 0.535175 0.549175 0.560447 0.576711 0.593037 0.599687 0.603593 0.611998 0.618078 0.624354 0.634953 0.642165 0.652263 0.660045 0.680142 0.687173 0.697151 0.705785 0.731788 0.787670 0.817847 0.837343 0.856334 0.865491 0.903300 0.909665 0.913762 0.923348 0.940513 0.959623 0.983096 1.002511 1.016463 1.039668 1.059028 1.080169 1.115889 1.126364 1.131666 1.145337 1.162238 1.190990 1.195356 1.206744 1.260785 1.280031 1.440346 1.450145 1.455931 1.480054 1.487673 1.562881 22.288384 22.363799 22.445740 22.533916 22.536147 22.564037 22.569562 22.627299 22.631039 22.657242 22.660413 22.686375 22.763353 22.764113 31.480709 31.499315 31.555994 31.582623 22.043774 22.044337 22.046616 22.046865 15.954359 15.952263 15.953759 15.954036 15.953059 15.953342 15.955131 15.955614 15.956490 15.956747 15.954619 15.955152 15.956505 15.956607 1.781639 1.809848 2.045769 2.134586 1.545057 1.542260 1.643783 1.654450 1.679475 1.780708 1.662976 1.557738 1.573120 1.556893 1.632040 1.763933 1.409829 1.298468 1.552618 1.567790 1.514704 1.121376 1.420350 1.421607 1.425617 1.275424 1.271125 1.163426 1.681646 1.424461 1.480615 1.393382 1.020404 1.405207 1.158415 1.432613 1.369462 1.878615 1.207765 1.919307 1.367983 1.428369 1.401661 1.704170 1.470233 1.600075 1.574623 1.685000 2.142708 1.373500 1.559122 1.299317 1.270561 1.833946 1.880818 1.515985 1.145366 1.456537 1.197147 1.645774 1.240813 1.301832 1.276595 1.954588 1.132236 1.378942 2.060161 1.489781 1.565913 1.534301 1.114115 1.874435 1.247614 1.763282 1.269441 1.334070 1.563706 2.068065 1.291162 1.431315 2.058820 1.361093 1.349682 1.333996 1.340895 2.078574 1.757529 1.398710 2.461555 1.798569 1.864349 2.247894 1.483460 1.722295 1.950457 2.099456 1.538799 1.505496 1.897731 1.959926 1.459299 2.042968 2.353440 2.247765 2.092105 2.600137 1.695826 2.211069 1.533062 2.529568 3.105455 1.698948 1.586369 2.502250 1.844026 2.290478 2.065662 2.476742 1.759366 3.416286 2.624844 1.976619 1.797398 1.993740 1.720646 2.523386 2.084866 2.695377 3.019624 2.567396 2.332373 2.672141 2.674524 2.832270 2.400500 2.857190 2.874749 2.992994 2.928824 2.937308 2.783035 2.904661 2.904755 2.931303 2.840386 2.723751 2.784964 2.776943 2.786954 2.717400 2.694486 2.874548 2.806410 2.566544 2.546633 2.724030 2.714700 2.696816 3.660594 3.029019 3.102132 3.882986 4.147272 4.203590 57.408693 57.409336 57.417491 57.411329 57.409612 57.404947 57.404017 57.393120 57.394281 57.396702 57.395649 57.394906 57.380853 57.381281 80.071150 80.071883 80.068549 80.068015 7.538515762192D+02 PT616.200S Sun Feb 4 02:22:44 2018 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 26 27 28 N N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.439932 -0.439932 -0.077272 -0.077272 0.079103 0.079103 0.281705 0.281704 0.024110 0.024111 -0.372698 -0.372698 -0.346814 -0.346813 -0.210681 -0.210679 -0.229023 -0.229024 0.334827 0.334828 0.242701 0.242702 0.253688 0.253688 0.229531 0.229530 0.230754 0.230754 0.00000 -9.98499 -9.95478 -9.95478 -9.93667 -9.93667 -9.91863 -9.91863 -9.91328 -9.91328 -9.91062 -9.91061 -9.90897 -9.90897 -0.95495 -0.93942 -0.82214 -0.81081 -0.78037 -0.77103 -0.70770 -0.68295 -0.67946 -0.66381 -0.60896 -0.57610 -0.57561 -0.56003 -0.54208 -0.54035 -0.50362 -0.49012 -0.46758 -0.45594 -0.43972 -0.42034 -0.40544 -0.40145 -0.40124 -0.39582 -0.39549 -0.39154 -0.37537 -0.33273 -0.32812 -0.32147 -0.32140 -0.31959 -0.30255 -0.28118 -0.28047 -0.23604 -0.23482 -0.23442 -0.21255 -0.20889 -0.19674 -0.08764 -0.03922 -0.02497 -0.02344 -0.01296 0.05720 0.05846 0.06603 0.09449 0.09618 0.10617 0.10880 0.11681 0.12618 0.12699 0.13358 0.13851 0.14451 0.14562 0.16583 0.18051 0.18676 0.18977 0.19941 0.21273 0.21804 0.22138 0.23721 0.24229 0.25655 0.26249 0.26879 0.26925 0.27418 0.28790 0.29211 0.29568 0.30767 0.32591 0.32791 0.32818 0.33403 0.33772 0.35809 0.35932 0.36246 0.36331 0.37401 0.37743 0.38103 0.38314 0.38858 0.39238 0.39478 0.39747 0.40594 0.41435 0.41546 0.42303 0.42618 0.43248 0.44428 0.45762 0.47238 0.47642 0.48100 0.49895 0.49920 0.51345 0.53518 0.54917 0.56045 0.57671 0.59304 0.59969 0.60359 0.61200 0.61808 0.62435 0.63495 0.64217 0.65226 0.66005 0.68014 0.68717 0.69715 0.70578 0.73179 0.78767 0.81785 0.83734 0.85633 0.86549 0.90330 0.90967 0.91376 0.92335 0.94051 0.95962 0.98310 1.00251 1.01646 1.03967 1.05903 1.08017 1.11589 1.12636 1.13167 1.14534 1.16224 1.19099 1.19536 1.20674 1.26078 1.28003 1.44035 1.45014 1.45593 1.48005 1.48767 1.56288 22.28838 22.36380 22.44574 22.53392 22.53615 22.56404 22.56956 22.62730 22.63104 22.65724 22.66041 22.68638 22.76335 22.76411 31.48071 31.49932 31.55599 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15913 0.83108 0.82889 0.73938 0.97673 1.00338 1.14436 0.11047 0.19182 0.44987 1.15913 0.83108 0.82889 0.73938 0.97673 1.00338 1.14436 0.11047 0.19182 0.44987 1.15979 0.83027 0.88498 0.77396 0.92185 1.09627 0.89239 -0.04274 0.25629 0.30627 1.15979 0.83027 0.88498 0.77396 0.92185 1.09627 0.89239 -0.04274 0.25629 0.30627 1.17433 0.81396 0.77094 0.31858 0.91277 0.82577 0.84170 -0.04506 0.11170 0.20521 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-0.000355288 -0.000365727 0.000000022 0.000355307 0.000365747 -0.000000148 -0.000251431 0.000270704 -0.000000126 0.000251404 -0.000270685 -0.000000011 0.000215017 0.000197251 -0.000000226 -0.000214998 -0.000197254 -0.000000388 0.000231062 -0.000104654 -0.000000332 -0.000231042 0.000104649 -0.000000228 224.1765999999999 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249097 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9691.inp" -scrdir="/scratch/" chk=000249097-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 000249097 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001474 0.000576 0.008234 0.002353 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.732645e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.2517633563 200 472 200 61 61 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 28 28 28 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 0 0 0 224.1765999999999 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757211 0.000000 2.290738 2.962030 0.000000 2.962030 2.290738 3.731698 0.000000 1.396373 2.480481 1.351357 2.486151 0.000000 2.480481 1.396373 2.486151 1.351357 1.445218 0.000000 1.398703 4.722966 2.339784 4.323500 2.250443 3.631019 0.000000 4.722966 1.398703 4.323500 2.339784 3.631019 2.250443 5.865912 0.000000 2.253367 4.318630 1.409528 4.652518 2.185340 3.597016 1.442689 5.638530 0.000000 4.318630 2.253367 4.652518 1.409528 3.597016 2.185340 5.638530 1.442689 5.774064 0.000000 2.574775 6.125352 3.678890 5.524458 3.646231 4.984016 1.411459 7.232104 2.500000 6.892822 0.000000 6.125352 2.574775 5.524458 3.678890 4.984016 3.646231 7.232104 1.411459 6.892822 2.500000 8.612908 0.000000 3.598467 5.513007 2.558646 6.058053 3.577642 4.952646 2.475335 6.881938 1.415962 7.137847 2.904537 8.058452 0.000000 5.513007 3.598467 6.058053 2.558646 4.952646 3.577642 6.881938 2.475335 7.137847 1.415962 8.058452 2.904537 8.518673 0.000000 3.768152 6.983531 4.208049 6.720525 4.576747 6.000672 2.402179 8.206361 2.816611 8.040334 1.410274 9.540051 2.475171 9.277272 0.000000 6.983531 3.768152 6.720525 4.208049 6.000672 4.576747 8.206361 2.402179 8.040334 2.816611 9.540051 1.410274 9.277272 2.475171 10.574532 0.000000 4.161996 6.728956 3.779025 6.944385 4.551543 5.989201 2.795812 8.057954 2.419635 8.146043 2.479995 9.299648 1.408210 9.478585 1.429647 10.459885 0.000000 6.728955 4.161997 6.944386 3.779025 5.989201 4.551543 8.057954 2.795813 8.146043 2.419635 9.299648 2.479996 9.478585 1.408209 10.459885 1.429648 10.539709 0.000000 1.020341 4.134238 3.252713 2.730814 2.138594 2.746897 2.189580 4.846123 3.256286 4.140195 3.009218 6.253831 4.562226 5.152154 4.357096 6.928259 4.978480 6.467780 0.000000 4.134238 1.020341 2.730814 3.252713 2.746897 2.138594 4.846123 2.189580 4.140195 3.256286 6.253831 3.009218 5.152154 4.562226 6.928259 4.357096 6.467780 4.978481 4.706315 0.000000 2.942339 6.682291 4.536497 5.712708 4.231026 5.421697 2.197238 7.656935 3.499392 7.118723 1.095234 9.063311 3.999760 8.157075 2.189780 9.867486 3.476807 9.471357 3.006190 6.949070 0.000000 6.682291 2.942338 5.712708 4.536496 5.421697 4.231025 7.656935 2.197237 7.118723 3.499391 9.063311 1.095233 8.157075 3.999759 9.867485 2.189779 9.471357 3.476807 6.949070 3.006190 9.617905 0.000000 4.433748 5.655083 2.870888 6.580316 4.114188 5.357009 3.469719 7.053033 2.181468 7.516041 3.998930 8.104284 1.094423 8.925575 3.476300 9.402418 2.193650 9.762705 5.437344 5.107814 5.094160 8.054896 0.000000 5.655083 4.433748 6.580316 2.870888 5.357009 4.114188 7.053033 3.469719 7.516041 2.181468 8.104284 3.998930 8.925575 1.094423 9.402418 3.476300 9.762705 2.193649 5.107814 5.437344 8.054896 5.094159 9.442432 0.000000 4.710674 8.055515 5.303245 7.672146 5.624471 7.030868 3.402581 9.254748 3.911855 9.021682 2.169426 10.602270 3.453249 10.216771 1.095663 11.607469 2.181617 11.437077 5.173025 8.021095 2.517857 10.951525 4.366022 10.273318 0.000000 8.055515 4.710674 7.672146 5.303245 7.030868 5.624471 9.254747 3.402581 9.021682 3.911855 10.602270 2.169426 10.216771 3.453249 11.607469 1.095663 11.437077 2.181617 8.021095 5.173025 10.951525 2.517857 10.273318 4.366021 12.650964 0.000000 5.256207 7.669327 4.707565 8.011840 5.588905 7.014017 3.890883 9.025157 3.418275 9.185492 3.456717 10.223999 2.170752 10.533741 2.180872 11.425503 1.095506 11.564194 6.071122 7.321485 4.362652 10.325080 2.530398 10.842731 2.488392 12.378179 0.000000 7.669326 5.256207 8.011839 4.707564 7.014016 5.588904 9.025156 3.890882 9.185491 3.418275 10.223998 3.456717 10.533740 2.170751 11.425502 2.180873 11.564193 1.095505 7.321484 6.071122 10.325079 4.362652 10.842730 2.530397 12.378178 2.488392 12.600631 0.000000 C14H10N4 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 0 0 0 224.1765999999999 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,14)(15,17)(16,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s3;s2s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9051723 0.1784911 0.1632012 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= 8256 NPrTT= 43186 LenC2= 7077 LenP2D= 23657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.66D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -757.295957632671 -757.264561687781 0.031395944889 -757.491307059561 -0.226745371780 -757.522481345614 -0.031174286053 -757.534164854874 -0.011683509260 -757.537451263964 -0.003286409090 -757.537658577643 -0.000207313679 -757.537666472785 -0.000007895142 -757.537650772481 0.000015700304 -757.537650774079 -0.000000001599 -757.537651021223 -0.000000247143 -757.537651114195 -0.000000092972 -757.537651126335 -0.000000012140 -757.537651126800 -0.000000000465 -757.537651126901 -0.000000000101 -757.537651126898 0.000000000002 -757.537651127 16 7.538515782754e+02 -4.021927848577e+03 1.380286855818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083772. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.75D-15 1.15D-09 XBig12= 1.19D+03 3.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.75D-15 1.15D-09 XBig12= 1.51D+02 2.75D+00. 84 vectors produced by pass 2 Test12= 9.75D-15 1.15D-09 XBig12= 1.13D+00 1.61D-01. 84 vectors produced by pass 3 Test12= 9.75D-15 1.15D-09 XBig12= 7.23D-04 2.69D-03. 71 vectors produced by pass 4 Test12= 9.75D-15 1.15D-09 XBig12= 1.09D-07 5.10D-05. 17 vectors produced by pass 5 Test12= 9.75D-15 1.15D-09 XBig12= 9.07D-12 3.33D-07. 2 vectors produced by pass 6 Test12= 9.75D-15 1.15D-09 XBig12= 2.56D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.229 -4.601 168.147 -0.001 0.001 67.398 706.843 -26.926 402.321 -0.003 0.002 100.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1532.300S Sun Feb 4 02:29:25 2018 -14.05996 -14.05995 -14.00133 -14.00133 -9.98520 -9.98499 -9.95478 -9.95478 -9.93667 -9.93667 -9.91863 -9.91863 -9.91328 -9.91328 -9.91062 -9.91061 -9.90897 -9.90897 -0.95495 -0.93942 -0.82214 -0.81081 -0.78037 -0.77103 -0.70770 -0.68295 -0.67946 -0.66381 -0.60896 -0.57610 -0.57561 -0.56003 -0.54208 -0.54035 -0.50362 -0.49012 -0.46758 -0.45594 -0.43972 -0.42034 -0.40544 -0.40145 -0.40124 -0.39582 -0.39549 -0.39154 -0.37537 -0.33273 -0.32812 -0.32147 -0.32140 -0.31959 -0.30255 -0.28118 -0.28047 -0.23604 -0.23482 -0.23442 -0.21255 -0.20889 -0.19674 -0.08764 -0.03922 -0.02497 -0.02344 -0.01296 0.05720 0.05846 0.06603 0.09449 0.09618 0.10617 0.10880 0.11681 0.12618 0.12699 0.13358 0.13851 0.14451 0.14562 0.16583 0.18051 0.18676 0.18977 0.19941 0.21273 0.21804 0.22138 0.23721 0.24229 0.25655 0.26249 0.26879 0.26925 0.27418 0.28790 0.29211 0.29568 0.30767 0.32591 0.32791 0.32818 0.33403 0.33772 0.35809 0.35932 0.36246 0.36331 0.37401 0.37743 0.38103 0.38314 0.38858 0.39238 0.39478 0.39747 0.40594 0.41435 0.41546 0.42303 0.42618 0.43248 0.44428 0.45762 0.47238 0.47642 0.48100 0.49895 0.49920 0.51346 0.53518 0.54917 0.56045 0.57671 0.59304 0.59969 0.60359 0.61200 0.61808 0.62435 0.63495 0.64217 0.65226 0.66005 0.68014 0.68717 0.69715 0.70578 0.73179 0.78767 0.81785 0.83734 0.85633 0.86549 0.90330 0.90967 0.91376 0.92335 0.94051 0.95962 0.98310 1.00251 1.01646 1.03967 1.05903 1.08017 1.11589 1.12636 1.13167 1.14534 1.16224 1.19099 1.19536 1.20674 1.26078 1.28003 1.44035 1.45014 1.45593 1.48005 1.48767 1.56288 22.28838 22.36380 22.44574 22.53392 22.53615 22.56404 22.56956 22.62730 22.63104 22.65724 22.66041 22.68638 22.76335 22.76411 31.48071 31.49932 31.55599 31.58262 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 26 27 28 N N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.435105 -0.435105 -0.079349 -0.079349 0.070093 0.070093 0.295200 0.295200 0.027142 0.027142 -0.371887 -0.371888 -0.345575 -0.345575 -0.212135 -0.212135 -0.232280 -0.232281 0.341565 0.341565 0.238562 0.238563 0.249930 0.249930 0.226303 0.226303 0.227536 0.227537 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 18 N N N N C C C C C C C C C C C C C C -0.093540 -0.093540 -0.079349 -0.079349 0.070093 0.070093 0.295200 0.295200 0.027142 0.027142 -0.133325 -0.133325 -0.095645 -0.095645 0.014168 0.014168 -0.004744 -0.004744 0.00000 -1.17557372e-06 9.65734797e-08 -4.02629633e-05 3.92228983e+02 -4.60126489e+00 1.68147157e+02 -1.27066695e-03 6.08740509e-04 6.73977190e+01 -4.8932 -0.0013 -0.0008 0.0008 2.3225 10.3400 45.3530 58.0480 64.2131 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 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|A|A|A|A|A|A|A|A|A 45.3530 58.0480 64.2131 134.6249 250.4088 256.7225 256.9799 262.5303 271.1375 359.0225 420.6939 430.5937 450.1035 536.6263 559.6728 574.6597 579.1365 597.8100 615.2071 615.8433 656.3842 672.8164 676.7775 728.5188 757.2826 757.8440 767.3931 770.7341 771.1679 805.3169 859.9610 860.3685 878.2332 883.4651 905.0292 940.0180 940.4016 974.7809 978.6297 978.6774 1003.9028 1007.0004 1110.9892 1112.4286 1133.9234 1159.7790 1160.2723 1211.4272 1216.4773 1220.6970 1264.7051 1267.4050 1276.0506 1317.5400 1345.0485 1396.2646 1400.1184 1407.7042 1411.3595 1442.2176 1454.5756 1478.3610 1481.5350 1576.9400 1584.2490 1618.6414 1630.3465 1642.2754 3130.6993 3130.7073 3142.4966 3142.5450 3156.9153 3156.9460 3169.9801 3170.1797 3582.3668 3582.4074 6.1732 5.5380 4.4145 6.2503 4.5907 7.1304 5.8778 5.0118 5.6489 5.3017 4.8578 2.9313 3.3425 7.5304 5.5430 3.6613 3.6387 7.7042 6.6709 6.2391 6.3070 1.1180 1.1553 6.6000 1.3987 1.4659 5.3269 3.3356 3.5123 4.7177 1.4969 1.5017 6.5416 6.1157 7.4574 1.3776 1.3784 6.6929 1.3071 1.3068 2.0995 2.2406 1.6602 1.6039 1.8936 1.1435 1.1500 1.9631 3.0086 1.7781 2.8990 2.6603 2.1002 2.1468 2.9726 5.3038 3.6814 3.2900 3.3731 3.6522 3.9499 3.4097 3.0363 6.0210 6.6946 8.6165 7.5116 7.9899 1.0855 1.0855 1.0902 1.0902 1.0957 1.0957 1.0997 1.0997 1.0816 1.0818 0.0075 0.0110 0.0107 0.0667 0.1696 0.2769 0.2287 0.2035 0.2447 0.4026 0.5065 0.3202 0.3990 1.2776 1.0230 0.7124 0.7190 1.6222 1.4876 1.3942 1.6010 0.2982 0.3118 2.0638 0.4726 0.4960 1.8482 1.1674 1.2307 1.8026 0.6522 0.6549 2.9727 2.8124 3.5989 0.7172 0.7182 3.7470 0.7376 0.7375 1.2467 1.3387 1.2073 1.1694 1.4346 0.9062 0.9122 1.6974 2.6231 1.5611 2.7320 2.5178 2.0149 2.1957 3.1685 6.0921 4.2520 3.8412 3.9588 4.4758 4.9240 4.3906 3.9266 8.8216 9.8998 13.3009 11.7637 12.6965 6.2686 6.2687 6.3431 6.3435 6.4339 6.4342 6.5108 6.5117 8.1784 8.1798 1.3686 4.1562 5.2638 0.0000 0.0000 0.0000 2.4573 10.7316 0.0000 0.0000 19.6854 18.5542 0.0000 6.3817 0.0000 2.1726 0.0000 0.0000 2.7850 0.0000 7.8701 0.0000 157.2680 0.0000 244.3530 0.0011 7.4883 31.2683 0.0000 0.0000 0.0000 0.0225 5.0615 0.0000 0.8369 0.0000 9.8398 0.0000 0.0378 0.0000 15.4145 0.0000 10.6867 0.0000 12.8763 0.0000 6.1823 0.0000 0.9695 0.0000 24.9925 0.0000 18.4172 0.0000 155.4218 0.0000 47.9858 67.5967 0.0000 0.0000 46.0666 0.0000 4.3778 0.0000 16.4815 0.0000 5.4976 0.0000 0.5212 0.1301 16.4541 0.0948 0.1994 45.8375 60.7220 0.0053 0.0000 126.8184 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 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