Gaussian 09 GINC-KIMIK2021 CBGUSER 000097666 EM64L-G09RevD.01 21-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 208.17389999999995 0 1 AuxInfo=1/0/N:14,16,11,12,13,17,7,8,15,9,10,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s8;s7s9;s5;s6;s9;s11;s2s10;s12s14;s2s13;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21427.inp" -scrdir="/scratch/" chk=000097666.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 000097666 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 14 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 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 (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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 4 6 18 15 17 4 5 7 8 6 11 12 10 19 9 20 10 13 15 14 21 16 22 17 23 16 24 25 26 27 1.3753 1.3748 1.0106 1.352 1.349 1.3929 1.4311 1.4106 1.4006 1.3949 1.4108 1.3995 1.4085 1.0876 1.4057 1.0866 1.4088 1.3993 1.3961 1.3994 1.0864 1.3973 1.0849 1.3864 1.086 1.3929 1.0867 1.0867 1.087 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 15 4 4 5 1 1 3 3 3 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 5 5 14 6 6 16 9 9 17 11 11 16 2 2 10 12 12 14 2 2 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 18 18 17 5 7 7 3 8 8 6 11 11 5 12 12 10 19 19 9 20 20 10 13 13 9 15 15 14 21 21 16 22 22 17 23 23 16 24 24 10 25 25 14 26 26 13 27 27 110.8208 124.581 124.5982 116.3298 107.4125 118.5548 134.0327 107.2304 129.914 122.8557 107.3521 134.0915 118.5563 107.1842 130.0587 122.757 119.739 119.7733 120.4877 118.294 120.3602 121.3458 120.0504 121.1107 118.8389 120.5061 122.0502 117.4437 119.356 120.7755 119.8686 117.6196 121.4314 120.949 118.6576 121.5155 119.8269 120.7262 119.5421 119.7317 124.6048 114.1957 121.1995 120.9848 119.4345 119.5807 124.1252 115.1872 120.6876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 4 4 18 18 17 17 15 15 5 5 7 7 4 4 7 7 4 4 5 5 1 1 3 3 3 3 11 11 3 3 6 6 1 1 5 5 3 3 19 19 4 4 20 20 8 8 13 13 8 8 10 10 7 7 9 9 5 5 21 21 6 6 22 22 9 9 23 23 11 11 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 6 6 6 6 15 15 17 17 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 3 8 3 8 5 12 5 12 10 25 13 27 1 8 1 8 6 11 6 11 10 19 10 19 9 20 9 20 1 12 1 12 14 21 14 21 16 22 16 22 9 15 9 15 10 13 10 13 7 15 7 15 17 23 17 23 2 25 2 25 16 24 16 24 14 26 14 26 2 27 2 27 12 26 12 26 -0.0144 179.9988 179.9941 0.0073 0.0051 -179.9991 179.9966 -0.0076 -0.0043 -179.9975 0.0092 -179.9972 0.0176 -179.9945 -179.9782 0.0097 -0.0147 179.9861 179.9802 -0.0191 0.0047 179.9939 -179.9897 -0.0005 179.966 -0.0094 -0.0189 -179.9944 0.006 -179.9902 -179.9946 0.0092 179.9948 -0.0063 -0.0044 179.9946 179.9959 0.0052 -0.0088 -179.9996 -0.0094 179.976 -179.9986 -0.0132 0.0137 -179.9817 179.9889 -0.0065 0.0001 -179.9861 179.9955 0.0094 179.9902 -0.0066 -0.0052 179.9979 -179.9907 0.002 -0.0048 179.9879 -0.0004 179.9971 -179.9994 -0.0018 0.0037 -179.9879 179.9945 0.0029 -0.0045 -179.9978 179.9924 -0.0009 0.0007 179.9923 -179.9968 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6787 LenP2D= 23207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.79D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01872 0.01938 0.01962 0.01976 0.01992 0.02017 0.02022 0.02027 0.02035 0.02042 0.02045 0.02056 0.02080 0.02082 0.02098 0.02109 0.02133 0.02142 0.02158 0.02180 0.02193 0.02199 0.02294 0.02316 0.12904 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16071 0.16303 0.21945 0.22062 0.22601 0.23133 0.23336 0.24029 0.24441 0.24583 0.24962 0.25008 0.26278 0.34450 0.35098 0.35175 0.35200 0.35220 0.35241 0.35290 0.35380 0.35425 0.35934 0.38398 0.40516 0.40906 0.40978 0.41351 0.42944 0.43597 0.44210 0.44644 0.44934 0.45634 0.45870 0.46129 0.46642 0.47600 0.47861 0.48238 0.48882 0.50064 0.54980 RFO step: Lambda=-2.18188955D-06. 1 2 0.00029253 0.00000014 0.00000011 0.00000002 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 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 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 2.65173 2.66324 1.92238 2.54397 2.62499 2.75285 2.76400 2.63874 2.63817 2.71499 2.66927 2.66239 2.70118 2.07168 2.70045 2.07038 2.75438 2.71324 2.71704 2.66888 2.07050 2.67140 2.06989 2.63599 2.07076 2.68715 2.06940 2.07599 2.07059 2.06993 1.91801 2.18219 2.18299 2.04036 1.86361 2.08647 2.33310 1.88236 2.26305 2.13777 1.86688 2.33129 2.08501 1.89391 2.25993 2.12935 2.08462 2.11615 2.08242 2.06178 2.12915 2.09226 2.09533 2.14747 2.04038 2.10041 2.12878 2.05400 2.07696 2.10641 2.09982 2.05063 2.12393 2.10862 2.09392 2.09383 2.09544 2.10657 2.09200 2.08461 2.17632 2.02737 2.07949 2.11785 2.08190 2.08343 2.16138 2.01014 2.11167 -0.00003 -3.14159 -3.14157 0.00006 0.00001 -3.14158 3.14155 -0.00004 -0.00001 -3.14159 0.00001 3.14159 0.00004 -3.14159 -3.14157 -0.00001 -0.00003 3.14157 3.14158 0.00000 0.00002 -3.14158 3.14159 -0.00001 3.14155 -0.00002 -0.00001 -3.14158 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14158 3.14158 -0.00001 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00001 0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14158 -3.14159 -0.00001 -3.14158 0.00000 0.00001 3.14159 3.14159 -0.00001 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00001 -0.00001 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00028 -0.00020 -0.00005 -0.00026 0.00056 -0.00018 -0.00020 0.00029 0.00026 -0.00023 0.00013 0.00012 -0.00006 -0.00004 -0.00006 -0.00003 -0.00049 0.00010 0.00014 0.00003 -0.00005 -0.00003 -0.00005 -0.00018 -0.00004 -0.00004 -0.00005 0.00000 -0.00002 -0.00007 0.00005 -0.00002 -0.00004 -0.00007 -0.00004 -0.00007 0.00011 0.00000 0.00008 -0.00007 0.00004 -0.00006 0.00002 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00019 0.00011 0.00007 -0.00009 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00004 -0.00010 -0.00011 0.00022 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 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-0.00003 -0.00022 -0.00025 -0.00021 -0.00019 0.00040 -0.00009 0.00031 -0.00023 0.00028 -0.00040 0.00012 -0.00023 0.00016 0.00007 -0.00003 0.00029 -0.00026 0.00001 0.00028 -0.00029 0.00023 -0.00046 0.00023 0.00020 -0.00016 -0.00004 -0.00020 0.00010 0.00010 -0.00007 0.00037 -0.00030 0.00014 -0.00031 0.00018 0.00008 -0.00007 -0.00001 0.00028 0.00025 -0.00052 0.00000 -0.00019 0.00019 -0.00036 -0.00109 0.00145 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00006 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 2.65113 2.66286 1.92228 2.54319 2.62654 2.75278 2.76358 2.63930 2.63865 2.71442 2.66951 2.66257 2.70105 2.07160 2.70030 2.07032 2.75305 2.71356 2.71751 2.66897 2.07037 2.67137 2.06974 2.63538 2.07070 2.68704 2.06926 2.07605 2.07054 2.06968 1.91826 2.18216 2.18276 2.04012 1.86341 2.08628 2.33349 1.88228 2.26337 2.13754 1.86716 2.33090 2.08513 1.89367 2.26009 2.12942 2.08459 2.11644 2.08216 2.06178 2.12943 2.09197 2.09556 2.14701 2.04062 2.10061 2.12862 2.05396 2.07676 2.10650 2.09992 2.05056 2.12430 2.10833 2.09406 2.09351 2.09561 2.10664 2.09194 2.08461 2.17660 2.02761 2.07897 2.11785 2.08171 2.08362 2.16102 2.00905 2.11312 0.00001 3.14159 -3.14155 0.00003 0.00000 3.14159 3.14157 -0.00003 0.00001 3.14159 -0.00001 3.14159 -0.00002 3.14159 3.14159 0.00000 0.00002 -3.14158 -3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00001 -0.00001 3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 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 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000562 0.000093 0.001311 0.000293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.864550e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 4 6 18 15 17 4 5 7 8 6 11 12 10 19 9 20 10 13 15 14 21 16 22 17 23 16 24 25 26 27 1.4032 1.4093 1.0173 1.3462 1.3891 1.4567 1.4626 1.3964 1.3961 1.4367 1.4125 1.4089 1.4294 1.0963 1.429 1.0956 1.4576 1.4358 1.4378 1.4123 1.0957 1.4136 1.0953 1.3949 1.0958 1.422 1.0951 1.0986 1.0957 1.0954 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 15 4 4 5 1 1 3 3 3 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 5 5 14 6 6 16 9 9 17 11 11 16 2 2 10 12 12 14 2 2 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 18 18 17 5 7 7 3 8 8 6 11 11 5 12 12 10 19 19 9 20 20 10 13 13 9 15 15 14 21 21 16 22 22 17 23 23 16 24 24 10 25 25 14 26 26 13 27 27 109.894 125.0301 125.0759 116.9042 106.7772 119.5461 133.6767 107.8515 129.6635 122.485 106.9644 133.5733 119.4624 108.5129 129.4843 122.0028 119.4397 121.2465 119.3138 118.131 121.9913 119.8776 120.0535 123.041 116.9054 120.3446 121.9699 117.6854 119.0009 120.6883 120.3108 117.4924 121.6924 120.8152 119.9728 119.9675 120.0596 120.6974 119.863 119.4396 124.6942 116.1596 119.1462 121.3441 119.2842 119.3717 123.8378 115.1726 120.9895 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 18 18 4 4 18 18 17 17 15 15 5 5 7 7 4 4 7 7 4 4 5 5 1 1 3 3 3 3 11 11 3 3 6 6 1 1 5 5 3 3 19 19 4 4 20 20 8 8 13 13 8 8 10 10 7 7 9 9 5 5 21 21 6 6 22 22 9 9 23 23 11 11 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 6 6 6 6 15 15 17 17 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 3 8 3 8 5 12 5 12 10 25 13 27 1 8 1 8 6 11 6 11 10 19 10 19 9 20 9 20 1 12 1 12 14 21 14 21 16 22 16 22 9 15 9 15 10 13 10 13 7 15 7 15 17 23 17 23 2 25 2 25 16 24 16 24 14 26 14 26 2 27 2 27 12 26 12 -0.0016 180.0002 -179.9986 0.0032 0.0006 180.001 179.9975 -0.0021 -0.0004 180.0002 0.0003 179.9999 0.002 180.0003 180.0012 -0.0005 -0.0017 -180.0012 -180.0007 -0.0003 0.0009 180.0004 -180.0001 -0.0006 -180.0024 -0.0012 -0.0003 180.0009 0.0007 180.0003 180.0003 0.0 -180.0003 0.0 0.0002 180.0005 -180.0007 -0.0004 -0.0002 180.0001 -0.0007 -180.0002 -180.0002 0.0003 0.0006 180.0004 -180.0006 -0.0008 -0.0001 -180.0006 -179.9999 -0.0004 180.0006 0.0002 0.0004 -180.0001 179.9999 -0.0006 0.0004 -180.0002 -0.0001 180.0001 -180.0004 -0.0002 0.0003 179.9997 -180.0 -0.0005 -0.0004 180.0002 -179.9999 0.0006 -0.0002 -179.9996 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:14,16,11,12,13,17,7,8,15,9,10,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s8;s7s9;s5;s6;s9;s11;s2s10;s12s14;s2s13;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.411295 0.000000 2.228548 4.871324 0.000000 1.375299 5.036977 1.392878 0.000000 2.229133 6.258650 1.431136 2.276247 0.000000 1.374789 7.057540 2.277005 2.263981 1.394926 0.000000 3.555113 3.714297 1.410573 2.410006 2.616136 3.673832 0.000000 2.514958 4.222156 2.453277 1.400598 3.622694 3.632957 2.827680 0.000000 3.735570 2.816494 2.823361 2.409141 4.225908 4.630966 2.446023 1.405668 0.000000 4.132372 2.433228 2.438158 2.775045 3.834804 4.644163 1.408483 2.438007 1.408784 0.000000 3.555806 7.100070 2.616908 3.673292 1.410794 2.411972 3.393222 4.984173 5.424582 4.770731 0.000000 2.515021 8.448449 3.621888 3.632562 2.452995 1.399543 4.982987 4.963270 6.021555 6.027102 2.827262 0.000000 4.946924 2.416703 4.222391 3.702673 5.623514 5.960963 3.712558 2.442679 1.399327 2.417550 6.818536 7.335101 0.000000 4.119981 8.473954 3.823052 4.630621 2.425742 2.763622 4.759954 6.014995 6.642113 6.111451 1.399367 2.428319 8.041280 0.000000 5.528108 1.351969 3.730389 4.170344 5.056475 5.986418 2.453513 3.691403 2.397189 1.396061 5.801037 7.350995 2.727191 7.187623 0.000000 3.720616 9.060781 4.205453 4.612311 2.802860 2.392592 5.403291 6.004015 6.888495 6.633582 2.426984 1.397328 8.259821 1.392910 7.853189 0.000000 6.127068 1.349004 5.019139 4.804130 6.450221 7.003563 4.152043 3.693748 2.396057 2.743800 7.493896 8.400217 1.386422 8.806011 2.294666 9.197844 0.000000 1.010619 7.008544 3.201991 2.119088 3.202885 2.118781 4.469093 2.857854 4.224629 4.868738 4.470280 2.859374 5.267240 4.857715 6.255704 4.214322 6.551068 0.000000 4.395604 4.063320 2.167097 3.397634 2.946617 4.226625 1.087631 3.915310 3.432912 2.172834 3.261922 5.399588 4.588280 4.658956 2.712315 5.550550 4.784068 5.363496 0.000000 2.834672 4.878301 3.429551 2.163515 4.434836 4.144756 3.914096 1.086598 2.178463 3.431393 5.836336 5.346847 2.707443 6.738741 4.573380 6.533105 4.084531 2.784746 5.001707 0.000000 4.406053 6.844833 2.963965 4.240410 2.176921 3.405114 3.281415 5.417237 5.590097 4.687086 1.086374 3.913527 6.941365 2.156996 5.501515 3.407456 7.425942 5.373268 2.806284 6.372666 0.000000 2.852872 9.145973 4.445423 4.161401 3.435637 2.172388 5.846032 5.365327 6.565972 6.764932 3.912149 1.084887 7.799784 3.413976 8.129597 2.165347 8.961987 2.807603 6.363802 5.542504 4.998409 0.000000 5.171178 3.382217 4.892132 4.097541 6.223712 6.340358 4.613253 2.707586 2.173995 3.416024 7.508372 7.658688 1.085997 8.646707 3.812156 8.708967 2.144602 5.285379 5.559770 2.517970 7.747352 7.984749 0.000000 5.205086 9.204209 4.747009 5.662298 3.410433 3.850330 5.521335 7.030502 7.567010 6.913027 2.153788 3.408133 8.963931 1.086718 7.882573 2.150014 9.643782 5.940569 5.239110 7.792094 2.476217 4.306040 9.622256 0.000000 6.145925 2.052601 4.121088 4.845143 5.288153 6.392537 2.719312 4.597232 3.399226 2.168369 5.782556 7.695513 3.812499 7.181142 1.086740 8.015071 3.252820 6.963592 2.524415 5.548280 5.287711 8.564269 4.896493 7.748218 0.000000 4.642573 10.147730 5.290066 5.636865 3.889834 3.382309 6.487247 7.015077 7.949016 7.720089 3.407097 2.151036 9.310710 2.148635 8.938378 1.087002 10.272790 4.995704 6.602273 7.476582 4.296956 2.489494 9.722594 2.468453 9.083509 0.000000 7.077206 2.059889 6.087327 5.789984 7.518111 8.020140 5.236078 4.589047 3.389534 3.828210 8.577500 9.410964 2.152937 9.884620 3.259179 10.249116 1.085089 7.420023 5.841938 4.804506 8.507242 9.926862 2.480375 10.728062 4.106229 11.319283 0.000000 1.6761753 0.2650428 0.2288554 -9.92111 -9.92030 -9.91709 -9.91664 -9.91469 -9.91230 -9.91158 -9.91102 -9.91093 -9.91019 -9.90295 -9.90269 -0.93101 -0.86831 -0.79438 -0.78513 -0.73883 -0.71353 -0.69983 -0.67778 -0.65675 -0.62215 -0.57989 -0.57062 -0.55333 -0.54202 -0.50348 -0.49835 -0.47319 -0.45599 -0.43112 -0.42164 -0.41299 -0.40879 -0.40414 -0.39584 -0.38608 -0.37863 -0.36686 -0.35922 -0.34653 -0.32550 -0.32144 -0.31314 -0.30658 -0.29862 -0.27632 -0.25286 -0.22957 -0.20833 -0.19360 -0.18207 -0.08958 -0.05281 -0.02269 -0.02006 -0.00475 0.05084 0.06340 0.09128 0.09957 0.10913 0.11537 0.11974 0.12448 0.13190 0.14008 0.14298 0.15037 0.16045 0.16856 0.17824 0.19021 0.20497 0.21177 0.21540 0.22814 0.23051 0.23747 0.24741 0.25343 0.26609 0.26901 0.27527 0.28772 0.29267 0.29379 0.29799 0.30601 0.32034 0.33081 0.33803 0.34151 0.35276 0.35758 0.35914 0.36494 0.37065 0.37309 0.37449 0.38295 0.38546 0.39510 0.40038 0.40577 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-0.0061 0.0064 -978.1786 -972.2330 -190.8548 -0.0703 0.0095 -11.1945 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 0 208.17389999999995 AuxInfo=1/0/N:14,16,11,12,13,17,7,8,15,9,10,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s8;s7s9;s5;s6;s9;s11;s2s10;s12s14;s2s13;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.511378 0.000000 2.311808 4.906267 0.000000 1.403234 5.108610 1.456746 0.000000 2.310011 6.322938 1.462644 2.343395 0.000000 1.409328 7.142960 2.330179 2.302426 1.436708 0.000000 3.624630 3.761213 1.396361 2.465380 2.628695 3.712756 0.000000 2.533539 4.315897 2.501123 1.396060 3.681898 3.667971 2.895357 0.000000 3.777787 2.887118 2.852387 2.423286 4.281620 4.678953 2.504547 1.429018 0.000000 4.199561 2.466373 2.440301 2.817367 3.868885 4.694489 1.429401 2.500561 1.457556 0.000000 3.638210 7.152203 2.642471 3.742761 1.412516 2.460820 3.400603 5.046152 5.482451 4.799972 0.000000 2.548776 8.541268 3.679719 3.679173 2.488876 1.408877 5.025699 5.006993 6.079113 6.084784 2.878320 0.000000 5.039120 2.456270 4.285511 3.763692 5.717297 6.057309 3.784903 2.518131 1.435787 2.465758 6.907195 7.442802 0.000000 4.195131 8.540071 3.861364 4.700431 2.433963 2.803928 4.779696 6.079045 6.707216 6.152960 1.412309 2.472185 8.142681 0.000000 5.637178 1.346213 3.769630 4.253869 5.124389 6.077351 2.507345 3.791199 2.477719 1.437796 5.857921 7.447976 2.775311 7.258019 0.000000 3.772413 9.145198 4.255709 4.670822 2.823084 2.412912 5.437577 6.058567 6.952413 6.686898 2.463148 1.413646 8.368492 1.421977 7.941838 0.000000 6.225659 1.389086 5.075688 4.872693 6.538287 7.100691 4.222785 3.777416 2.451203 2.793736 7.575135 8.507369 1.394907 8.900425 2.331139 9.303314 0.000000 1.017281 7.126543 3.293889 2.154692 3.289461 2.160747 4.551002 2.888364 4.278628 4.951215 4.559510 2.900993 5.375924 4.940574 6.379279 4.272751 6.665501 0.000000 4.488894 4.085274 2.177106 3.472849 2.977555 4.290754 1.096285 3.991529 3.493464 2.186194 3.286042 5.466406 4.650898 4.695977 2.740139 5.607204 4.839450 5.465658 0.000000 2.876118 4.965936 3.502642 2.184026 4.524145 4.211027 3.990947 1.095598 2.191406 3.493816 5.926701 5.423634 2.769273 6.834423 4.667154 6.620442 4.154400 2.839131 5.087093 0.000000 4.495261 6.880881 2.982194 4.314035 2.185271 3.461707 3.282021 5.483124 5.647649 4.707996 1.095663 3.973950 7.019761 2.181061 5.543026 3.456219 7.495385 5.468980 2.818238 6.462375 0.000000 2.884675 9.257506 4.519643 4.214248 3.487557 2.192297 5.905040 5.417016 6.634335 6.838750 3.973640 1.095338 7.923069 3.465955 8.243556 2.187368 9.085379 2.846292 6.444849 5.628105 5.069251 0.000000 5.260582 3.435553 4.965494 4.155249 6.326975 6.441359 4.691764 2.773471 2.198646 3.470208 7.607336 7.772893 1.095798 8.758628 3.870093 8.826007 2.162829 5.392669 5.631562 2.573319 7.836355 8.114874 0.000000 5.289329 9.276842 4.794322 5.744160 3.428824 3.898839 5.551588 7.106889 7.644971 6.964750 2.175774 3.454854 9.074431 1.095079 7.960085 2.179894 9.747015 6.030511 5.285278 7.897980 2.510553 4.358547 9.742997 0.000000 6.234523 2.079220 4.129114 4.912569 5.318481 6.453630 2.741384 4.686277 3.476481 2.193782 5.798777 7.759423 3.873567 7.210088 1.098567 8.066210 3.316146 7.067188 2.515582 5.637067 5.287632 8.645741 4.967888 7.783405 0.000000 4.697904 10.240904 5.349493 5.702560 3.918654 3.409391 6.529730 7.077131 8.021502 7.782263 3.448214 2.171238 9.429396 2.179673 9.035228 1.095707 10.387832 5.056638 6.665893 7.572121 4.351096 2.510756 9.850281 2.497629 9.141524 0.000000 7.188057 2.103269 6.156527 5.869965 7.618863 8.130883 5.316593 4.684036 3.453478 3.888093 8.669679 9.532478 2.172320 9.990841 3.297910 10.367989 1.095358 7.548181 5.904583 4.886284 8.585588 10.065986 2.507791 10.842038 4.175416 11.448131 0.000000 1.5948507 0.2595056 0.2231894 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6767 LenP2D= 23066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.12D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.993417359969 -686.060775146932 -0.067357786964 -686.145758340990 -0.084983194058 -685.818449258457 0.327309082534 -686.157790007121 -0.339340748664 -686.194197122958 -0.036407115836 -686.194762379157 -0.000565256200 -686.194818867947 -0.000056488790 -686.194820539631 -0.000001671684 -686.194843901398 -0.000023361767 -686.194843386226 0.000000515173 -686.194844236783 -0.000000850558 -686.194844270448 -0.000000033665 -686.194844292685 -0.000000022237 -686.194844294339 -0.000000001654 -686.194844294394 -0.000000000055 -686.194844294407 -0.000000000013 -686.194844294401 0.000000000006 -686.194844294 18 6.839385994586e+02 -3.697319733986e+03 1.275863706305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54632295e+00 -1.24128336e+00 -3.97946638e-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 25 26 27 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001005913 -0.038821346 -0.000011053 0.008024189 0.029751112 -0.000003640 -0.026458527 0.052182437 -0.000024344 -0.025758854 -0.034871322 0.000015152 0.013157408 0.037555412 -0.000000691 0.018334203 -0.010933841 0.000014720 0.025382992 -0.000163658 -0.000000345 0.021470334 -0.007532722 0.000021674 0.011080797 -0.028612697 -0.000019471 0.014895604 0.015376676 0.000005270 -0.007824128 0.003033328 0.000003625 -0.000137830 -0.007916708 -0.000009204 -0.021565004 -0.004822563 -0.000001085 -0.002907382 0.018451891 -0.000008519 -0.030267080 0.019080790 0.000012699 0.011786288 -0.012444432 0.000001378 -0.012319846 -0.024289295 0.000004026 0.000472786 -0.006272658 0.000000150 -0.001187651 0.006015525 -0.000001000 -0.003214389 -0.005565250 -0.000004921 -0.002833477 0.005836171 -0.000000913 0.002886573 -0.006545023 0.000004120 0.000051159 -0.005835226 -0.000001819 0.003407677 0.004601325 -0.000000697 0.004026392 0.007230220 -0.000002466 0.005820103 -0.001138980 0.000007270 -0.007328250 -0.003349164 0.000000085 0.052182437 0.014095992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.211033041196 -686.211050235720 -0.000017194524 -686.211047896607 0.000002339114 -686.211051184872 -0.000003288265 -686.211051293133 -0.000000108262 -686.211051302531 -0.000000009398 -686.211051303962 -0.000000001430 -686.211051304219 -0.000000000258 -686.211051304242 -0.000000000022 -686.211051304256 -0.000000000014 -686.211051304 10 6.827612587676e+02 -3.664562708221e+03 1.260225185423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.052412 -13.990549 -9.961332 -9.957163 -9.932828 -9.930462 -9.927092 -9.925664 -9.922177 -9.920304 -9.920042 -9.917671 -9.916864 -9.916027 -9.915893 -9.910214 -9.909131 -0.910842 -0.856175 -0.783708 -0.778385 -0.729593 -0.705454 -0.693347 -0.675435 -0.655811 -0.612442 -0.573805 -0.568274 -0.548109 -0.536662 -0.499968 -0.493988 -0.468832 -0.451555 -0.426021 -0.419473 -0.412453 -0.403558 -0.397702 -0.396903 -0.385300 -0.376627 -0.358009 -0.356918 -0.346769 -0.326043 -0.317289 -0.312903 -0.303556 -0.295793 -0.273696 -0.249417 -0.228349 -0.207075 -0.195458 -0.185050 -0.088099 -0.057545 -0.029691 -0.026304 -0.009323 0.045822 0.052108 0.086911 0.095468 0.101917 0.103788 0.116056 0.119621 0.126639 0.130727 0.134905 0.142057 0.149671 0.162927 0.168222 0.183016 0.196715 0.202843 0.208435 0.217854 0.228054 0.236274 0.246794 0.249240 0.265358 0.269131 0.270497 0.276766 0.290477 0.291867 0.297523 0.298392 0.316709 0.320720 0.333573 0.338878 0.342341 0.344696 0.356644 0.358363 0.362233 0.366143 0.371885 0.372084 0.383314 0.386720 0.394599 0.398312 0.402754 0.407316 0.413085 0.421196 0.422145 0.435588 0.440794 0.452989 0.470249 0.477909 0.493062 0.501158 0.511934 0.527266 0.548629 0.552542 0.553739 0.587607 0.590465 0.594247 0.610242 0.617285 0.622672 0.635961 0.649866 0.652381 0.684857 0.696919 0.708875 0.752378 0.785747 0.794953 0.821349 0.822933 0.856247 0.879027 0.889855 0.908947 0.929295 0.948227 0.955051 0.973764 0.981001 0.997890 1.008627 1.023145 1.053876 1.088822 1.107141 1.134186 1.150733 1.162116 1.178309 1.207018 1.223874 1.256023 1.276471 1.340891 1.379170 1.403042 1.455284 1.477317 1.498234 22.255460 22.429947 22.485328 22.528904 22.561346 22.569805 22.604834 22.626945 22.663121 22.672440 22.704561 22.728810 22.753459 22.766527 22.810323 31.511313 31.528326 22.044983 22.046709 15.953877 15.953938 15.954040 15.954447 15.955723 15.952002 15.953023 15.952083 15.953562 15.954988 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15907 0.83118 0.81805 0.74777 0.96079 0.98906 1.18235 0.14273 0.18348 0.47356 1.15980 0.83031 0.89194 0.74694 1.07134 1.01706 0.82274 0.11470 0.05811 0.29089 1.17429 0.81376 0.74863 0.46457 0.92216 0.90057 0.80449 -0.11922 -0.12881 0.22877 1.17436 0.81385 0.76244 0.32141 0.87946 0.89935 0.80266 -0.06485 -0.04324 0.20220 1.17427 0.81382 0.74754 0.45009 0.90346 0.91379 0.81650 -0.12112 -0.11061 0.22849 1.17436 0.81388 0.76259 0.32098 0.90906 0.86495 0.80949 -0.10117 0.01100 0.20478 1.17433 0.81391 0.74502 0.61350 0.91686 0.94586 0.75996 0.18013 0.20445 0.23932 1.17426 0.81406 0.73688 0.58465 0.90419 0.93139 0.81476 0.16407 0.19480 0.26495 1.17437 0.81389 0.75676 0.43096 0.92664 0.90999 0.76259 -0.13579 -0.32408 0.20554 1.17432 0.81383 0.75025 0.45631 0.92263 0.90791 0.78682 -0.07795 -0.30406 0.22290 1.17437 0.81403 0.75030 0.55899 0.91999 0.93619 0.75786 0.07709 0.16155 0.23868 1.17431 0.81415 0.74413 0.54017 0.90221 0.93577 0.79866 0.05027 0.15218 0.26015 1.17435 0.81401 0.75061 0.54129 0.91343 0.94155 0.76952 -0.00189 0.18786 0.25906 1.17439 0.81416 0.75156 0.52845 0.91493 0.92190 0.77293 0.04153 0.07803 0.25609 1.17441 0.81401 0.76288 0.55274 0.88054 0.95770 0.74493 0.20614 0.20320 0.22710 1.17443 0.81416 0.75629 0.53453 0.93765 0.90646 0.75219 0.12697 -0.03856 0.24606 1.17442 0.81417 0.76479 0.50539 0.96341 0.85907 0.75891 0.17859 0.10577 0.23411 0.49215 0.20016 0.51400 0.24239 0.51377 0.24403 0.51558 0.24779 0.51459 0.24987 0.51449 0.25181 0.51548 0.25787 0.51733 0.23009 0.51557 0.25810 0.51685 0.24469 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.488040 -0.003830 0.190781 0.252352 0.183769 0.230089 -0.593336 -0.584013 0.479139 0.347025 -0.389067 -0.372007 -0.349814 -0.253972 -0.523650 -0.210171 -0.358625 0.307686 0.243608 0.242196 0.236631 0.235542 0.233697 0.226647 0.252577 0.226330 0.238455 0.00000 1.55991968e+00 -1.24799572e+00 5.47341003e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9649 -3.1721 0.0001 5.0777 -103.5667 -80.1805 -105.1480 6.8833 -0.0002 -0.0012 -7.2683 16.1179 -8.8496 6.8833 -0.0002 -0.0012 119.5989 -20.7243 -0.0101 24.9090 -60.9762 0.0002 -6.1287 0.2370 -0.0017 -0.0017 -5286.9757 -792.4614 -116.1643 285.5986 -0.0163 -9.3316 0.0094 -0.0116 0.0233 -1001.7282 -1000.8212 -199.6602 -0.0019 -0.0036 -11.1233 0 -686.2110513 3.673E-9 2.173E-4 -5.4038017,11.9832497,-6.579448,5.1175595,-0.0001116,-0.0008978 C01 [X(C15H10N2)] 1.5599197 -1.2479957 0.0000547 @ -0.000122394 0.000309183 -0.000002149 0.000286546 0.000705445 -0.000000607 0.000404900 -0.000198009 -0.000003146 0.000522327 0.000041970 0.000003876 -0.000158445 -0.000474628 0.000001717 -0.000280636 0.000067409 -0.000001096 -0.000334884 0.000201958 0.000000779 -0.000375303 -0.000110797 0.000001212 0.000218062 0.000665315 -0.000000923 0.000130455 -0.000616606 -0.000001096 -0.000005378 0.000231099 0.000000530 0.000117254 -0.000076168 -0.000000473 -0.000140295 0.000035496 -0.000000663 0.000062161 -0.000070307 -0.000000007 -0.000328797 -0.000035306 0.000001052 0.000006420 0.000047220 0.000000893 -0.000018599 -0.000930394 0.000001040 0.000003344 0.000050776 0.000000343 -0.000004668 -0.000035056 -0.000000012 0.000004014 0.000028397 -0.000000336 0.000022442 -0.000045377 -0.000000225 0.000014175 0.000060616 0.000000085 0.000018547 0.000037303 0.000000112 -0.000040050 -0.000030421 -0.000000133 -0.000003278 -0.000000759 -0.000000236 -0.000021165 -0.000036201 -0.000000298 0.000023243 0.000177841 -0.000000238 208.17389999999995 AuxInfo=1/0/N:14,16,11,12,13,17,7,8,15,9,10,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s8;s7s9;s5;s6;s9;s11;s2s10;s12s14;s2s13;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000097666 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:14,16,11,12,13,17,7,8,15,9,10,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s8;s7s9;s5;s6;s9;s11;s2s10;s12s14;s2s13;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21829.inp" -scrdir="/scratch/" chk=000097666-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 000097666 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 14 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 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 (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| 0.000929 0.000217 0.001966 0.000487 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.669445e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.3652127609 190 448 190 57 57 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 27 27 27 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 0 208.17389999999995 AuxInfo=1/0/N:14,16,11,12,13,17,7,8,15,9,10,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s8;s7s9;s5;s6;s9;s11;s2s10;s12s14;s2s13;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.511378 0.000000 2.311808 4.906267 0.000000 1.403234 5.108610 1.456747 0.000000 2.310011 6.322937 1.462644 2.343395 0.000000 1.409329 7.142960 2.330179 2.302426 1.436708 0.000000 3.624630 3.761213 1.396361 2.465381 2.628695 3.712755 0.000000 2.533539 4.315896 2.501123 1.396061 3.681898 3.667971 2.895357 0.000000 3.777787 2.887118 2.852387 2.423286 4.281619 4.678953 2.504547 1.429018 0.000000 4.199561 2.466373 2.440301 2.817368 3.868885 4.694489 1.429401 2.500561 1.457556 0.000000 3.638210 7.152203 2.642471 3.742761 1.412516 2.460819 3.400603 5.046152 5.482451 4.799973 0.000000 2.548777 8.541268 3.679718 3.679172 2.488876 1.408877 5.025698 5.006993 6.079112 6.084784 2.878320 0.000000 5.039120 2.456270 4.285511 3.763692 5.717297 6.057309 3.784903 2.518130 1.435787 2.465758 6.907195 7.442802 0.000000 4.195132 8.540071 3.861365 4.700431 2.433964 2.803928 4.779697 6.079045 6.707216 6.152960 1.412309 2.472185 8.142681 0.000000 5.637178 1.346213 3.769630 4.253870 5.124389 6.077351 2.507345 3.791199 2.477719 1.437795 5.857922 7.447975 2.775311 7.258019 0.000000 3.772413 9.145198 4.255709 4.670823 2.823085 2.412912 5.437578 6.058568 6.952413 6.686898 2.463148 1.413646 8.368492 1.421977 7.941839 0.000000 6.225659 1.389087 5.075688 4.872693 6.538286 7.100691 4.222785 3.777416 2.451203 2.793737 7.575135 8.507368 1.394907 8.900426 2.331139 9.303315 0.000000 1.017281 7.126544 3.293890 2.154692 3.289462 2.160748 4.551002 2.888364 4.278628 4.951216 4.559511 2.900993 5.375924 4.940574 6.379279 4.272752 6.665501 0.000000 4.488894 4.085273 2.177106 3.472849 2.977555 4.290754 1.096285 3.991529 3.493463 2.186193 3.286042 5.466406 4.650897 4.695978 2.740138 5.607205 4.839450 5.465658 0.000000 2.876117 4.965936 3.502642 2.184026 4.524145 4.211028 3.990947 1.095598 2.191406 3.493816 5.926701 5.423634 2.769273 6.834423 4.667155 6.620443 4.154400 2.839131 5.087093 0.000000 4.495261 6.880881 2.982193 4.314035 2.185271 3.461706 3.282021 5.483124 5.647648 4.707995 1.095663 3.973949 7.019761 2.181061 5.543026 3.456219 7.495384 5.468980 2.818238 6.462375 0.000000 2.884675 9.257505 4.519642 4.214248 3.487556 2.192297 5.905040 5.417016 6.634335 6.838750 3.973640 1.095338 7.923068 3.465955 8.243556 2.187368 9.085378 2.846291 6.444849 5.628105 5.069250 0.000000 5.260581 3.435554 4.965494 4.155248 6.326974 6.441359 4.691764 2.773470 2.198647 3.470208 7.607336 7.772893 1.095798 8.758628 3.870093 8.826007 2.162829 5.392669 5.631562 2.573319 7.836354 8.114873 0.000000 5.289329 9.276842 4.794322 5.744160 3.428824 3.898838 5.551588 7.106889 7.644970 6.964750 2.175774 3.454853 9.074431 1.095078 7.960085 2.179893 9.747015 6.030511 5.285278 7.897980 2.510553 4.358546 9.742997 0.000000 6.234523 2.079219 4.129115 4.912569 5.318481 6.453631 2.741385 4.686277 3.476480 2.193781 5.798778 7.759423 3.873567 7.210089 1.098566 8.066211 3.316146 7.067189 2.515582 5.637068 5.287633 8.645741 4.967888 7.783405 0.000000 4.697904 10.240904 5.349493 5.702560 3.918654 3.409391 6.529729 7.077132 8.021501 7.782263 3.448213 2.171238 9.429395 2.179673 9.035228 1.095706 10.387832 5.056638 6.665893 7.572121 4.351096 2.510757 9.850281 2.497628 9.141524 0.000000 7.188057 2.103270 6.156527 5.869965 7.618863 8.130884 5.316594 4.684036 3.453479 3.888093 8.669680 9.532478 2.172321 9.990842 3.297911 10.367990 1.095359 7.548182 5.904583 4.886285 8.585589 10.065986 2.507792 10.842038 4.175416 11.448132 0.000000 C15H10N2 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 0 208.17389999999995 AuxInfo=1/0/N:14,16,11,12,13,17,7,8,15,9,10,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s1s5;s3;s4;s8;s7s9;s5;s6;s9;s11;s2s10;s12s14;s2s13;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5948507 0.2595056 0.2231894 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= 7503 NPrTT= 39168 LenC2= 6767 LenP2D= 23066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.12D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -686.026259307485 -686.080247396960 -0.053988089476 -686.157022100533 -0.076774703572 -685.918971993324 0.238050107209 -686.188680789191 -0.269708795867 -686.210328402360 -0.021647613169 -686.210983717144 -0.000655314784 -686.211020924765 -0.000037207621 -686.211022006041 -0.000001081276 -686.211052652285 -0.000030646245 -686.211052421042 0.000000231243 -686.211052895095 -0.000000474053 -686.211052973642 -0.000000078547 -686.211052990251 -0.000000016609 -686.211052990935 -0.000000000684 -686.211052990969 -0.000000000034 -686.211052990976 -0.000000000008 -686.211052991 17 6.827612441158e+02 -3.664562664869e+03 1.260225155001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121587. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.02D-15 1.19D-09 XBig12= 1.12D+03 2.13D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.02D-15 1.19D-09 XBig12= 1.67D+02 2.07D+00. 81 vectors produced by pass 2 Test12= 9.02D-15 1.19D-09 XBig12= 1.52D+00 1.13D-01. 81 vectors produced by pass 3 Test12= 9.02D-15 1.19D-09 XBig12= 1.72D-03 4.71D-03. 73 vectors produced by pass 4 Test12= 9.02D-15 1.19D-09 XBig12= 4.58D-07 8.78D-05. 16 vectors produced by pass 5 Test12= 9.02D-15 1.19D-09 XBig12= 2.17D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.19D-09 XBig12= 2.79D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.905 2.323 173.785 -0.001 0.005 66.369 695.588 -17.396 415.738 -0.003 0.016 100.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.600S 2017-06-21T22:21:20.000+02:00 -14.05241 -13.99055 -9.96133 -9.95716 -9.93283 -9.93046 -9.92709 -9.92566 -9.92218 -9.92030 -9.92004 -9.91767 -9.91686 -9.91603 -9.91589 -9.91021 -9.90913 -0.91084 -0.85618 -0.78371 -0.77839 -0.72959 -0.70545 -0.69335 -0.67544 -0.65581 -0.61244 -0.57381 -0.56827 -0.54811 -0.53666 -0.49997 -0.49399 -0.46883 -0.45155 -0.42602 -0.41947 -0.41245 -0.40356 -0.39770 -0.39690 -0.38530 -0.37663 -0.35801 -0.35692 -0.34677 -0.32604 -0.31729 -0.31290 -0.30356 -0.29579 -0.27370 -0.24942 -0.22835 -0.20708 -0.19546 -0.18505 -0.08810 -0.05754 -0.02969 -0.02630 -0.00932 0.04582 0.05211 0.08691 0.09547 0.10192 0.10379 0.11606 0.11962 0.12664 0.13073 0.13491 0.14206 0.14967 0.16293 0.16822 0.18302 0.19671 0.20284 0.20844 0.21785 0.22805 0.23627 0.24679 0.24924 0.26536 0.26913 0.27049 0.27677 0.29048 0.29187 0.29752 0.29839 0.31671 0.32072 0.33357 0.33888 0.34234 0.34469 0.35664 0.35836 0.36223 0.36614 0.37189 0.37208 0.38331 0.38672 0.39460 0.39831 0.40275 0.40732 0.41308 0.42119 0.42214 0.43559 0.44079 0.45299 0.47025 0.47791 0.49306 0.50116 0.51193 0.52727 0.54863 0.55254 0.55374 0.58761 0.59047 0.59425 0.61024 0.61729 0.62267 0.63596 0.64987 0.65238 0.68486 0.69692 0.70887 0.75238 0.78575 0.79496 0.82135 0.82293 0.85625 0.87903 0.88985 0.90895 0.92929 0.94823 0.95505 0.97376 0.98100 0.99789 1.00863 1.02314 1.05388 1.08882 1.10714 1.13419 1.15073 1.16212 1.17831 1.20702 1.22387 1.25602 1.27647 1.34089 1.37917 1.40304 1.45528 1.47732 1.49823 22.25546 22.42995 22.48533 22.52890 22.56135 22.56980 22.60483 22.62694 22.66312 22.67244 22.70456 22.72881 22.75346 22.76653 22.81032 31.51131 31.52833 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.488041 -0.003827 0.190777 0.252355 0.183762 0.230093 -0.593332 -0.584012 0.479134 0.347027 -0.389068 -0.372008 -0.349812 -0.253972 -0.523652 -0.210171 -0.358628 0.307686 0.243609 0.242197 0.236632 0.235543 0.233697 0.226647 0.252577 0.226331 0.238456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C C C C C C C C C -0.180355 -0.003827 0.190777 0.252355 0.183762 0.230093 -0.349723 -0.341815 0.479134 0.347027 -0.152436 -0.136464 -0.116114 -0.027324 -0.271075 0.016160 -0.120173 0.00000 -1.55661567e+00 1.25212278e+00 5.43454642e-05 3.44905339e+02 2.32331624e+00 1.73785226e+02 -1.05484724e-03 5.23412442e-03 6.63693866e+01 -5.5750 -0.0011 0.0003 0.0007 3.9138 11.7024 67.8638 103.9355 153.9273 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 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 67.8607 103.9355 153.9236 169.8074 218.8507 306.5471 313.5408 335.3512 348.2483 405.7568 446.8444 468.1308 487.4443 503.8024 539.9454 568.9067 579.9010 582.0042 613.1135 645.3437 713.1470 722.9000 754.9620 757.7334 770.6610 785.1421 798.4927 816.3042 858.2817 860.0024 877.9916 892.1475 897.3481 938.2964 940.8820 964.5865 971.4315 976.5921 1017.5009 1021.5611 1106.8050 1159.0200 1170.3243 1181.1128 1207.2173 1232.3457 1244.8168 1249.9956 1263.8601 1298.6896 1326.3286 1363.1533 1372.1535 1403.0053 1422.1746 1434.5720 1452.7265 1464.9595 1482.9267 1486.5032 1574.2402 1592.7332 1595.8839 1627.9253 1652.6337 3099.6869 3127.4740 3128.8648 3132.1315 3135.8783 3136.7599 3149.2213 3154.0013 3167.0511 3610.7512 5.5475 4.2278 5.3498 5.5277 4.2142 5.4117 4.0608 5.0169 6.4765 3.2326 2.7709 2.6973 5.7631 1.1622 5.7640 3.8778 6.3644 4.2886 7.1828 7.0574 5.8236 3.6114 1.5799 5.5045 3.2141 2.2361 5.1465 1.4240 1.4504 5.0638 1.6182 1.4408 4.8416 1.4292 1.6127 1.4370 4.9354 1.3156 2.1059 2.4039 1.8758 1.9267 1.2147 1.4066 2.0206 1.4634 1.6088 2.8883 2.1646 3.4738 1.5976 1.5276 6.7109 3.5097 4.2625 2.0707 4.2548 3.9844 3.5175 3.1336 7.5195 6.3415 6.9265 7.1547 8.0271 1.0908 1.0870 1.0855 1.0919 1.0910 1.0907 1.0952 1.0983 1.1002 1.0801 0.0151 0.0269 0.0747 0.0939 0.1189 0.2996 0.2352 0.3324 0.4628 0.3136 0.3260 0.3483 0.8068 0.1738 0.9901 0.7395 1.2610 0.8559 1.5908 1.7317 1.7450 1.1119 0.5306 1.8621 1.1247 0.8122 1.9333 0.5591 0.6295 2.2066 0.7350 0.6757 2.2970 0.7414 0.8411 0.7877 2.7441 0.7393 1.2846 1.4780 1.3539 1.5249 0.9803 1.1561 1.7350 1.3094 1.4688 2.6589 2.0371 3.4519 1.6558 1.6725 7.4446 4.0704 5.0795 2.5108 5.2905 5.0380 4.5574 4.0796 10.9795 9.4782 10.3937 11.1715 12.9170 6.1751 6.2645 6.2609 6.3110 6.3213 6.3232 6.3997 6.4374 6.5018 8.2968 0.3621 0.3226 0.0208 1.4489 0.0230 0.1012 0.0489 3.2738 0.3610 5.5108 0.0597 5.6438 2.4365 118.7194 0.1443 0.0000 4.9353 7.5013 9.7610 1.4238 4.3665 21.1333 76.4742 1.6845 10.0410 4.6901 3.6522 4.6973 0.0005 5.1120 48.6940 36.1803 6.5080 9.7465 5.5965 2.4362 1.7024 0.0192 8.2092 2.4464 7.7448 11.0837 1.5662 1.8158 0.0805 2.3547 52.7125 86.4327 10.0499 7.5560 32.1006 53.6076 5.4960 3.5825 1.5790 4.0457 48.6529 88.9161 64.8566 3.4820 7.2597 6.0988 2.6321 109.6281 38.6262 18.6376 1.1141 0.6665 12.4637 4.0157 2.3121 27.5114 50.5606 33.8648 53.7140 7 7 6 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 0.10 0.00 0.00 -0.17 0.00 0.00 0.21 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 0.23 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.26 0.00 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 0.26 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 -0.24 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