Gaussian 09 GINC-KIMIK2035 CBGUSER 000154899 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:10,14,13,16,15,9,8,12,11,5,3,7,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:27ON2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s5;s6;s7;s8;s9s13;s11;s12s15;s8;s9;s11;s12;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16308.inp" -scrdir="/scratch/" chk=000154899.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 000154899 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 16 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 1 15.9949146 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 1.0078250 0 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 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 1 1 2 2 3 3 3 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 4 6 4 7 4 5 8 9 10 7 11 12 13 17 14 18 21 22 23 15 19 16 20 14 24 25 16 26 27 1.3625 1.3655 1.3149 1.3738 1.4369 1.3991 1.3988 1.395 1.4951 1.387 1.3894 1.4023 1.395 1.0877 1.3947 1.0868 1.0948 1.0951 1.0962 1.3989 1.0828 1.4023 1.085 1.3948 1.0861 1.0861 1.4004 1.0874 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 1 1 2 3 3 9 1 1 7 2 2 6 3 3 13 5 5 14 5 5 5 21 21 22 6 6 15 7 7 16 8 8 14 9 9 13 11 11 16 12 12 15 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 5 8 8 2 3 3 9 10 10 7 11 11 6 12 12 13 17 17 14 18 18 21 22 23 22 23 23 15 19 19 16 20 20 14 24 24 13 25 25 16 26 26 15 27 27 103.5834 103.3192 121.373 119.2043 119.4227 115.6491 115.0622 129.2886 120.2782 121.2485 118.4733 107.7888 127.4741 124.7371 109.6595 131.4397 118.9008 120.2929 121.5416 118.163 120.0046 121.0141 118.9813 110.7475 111.256 111.3503 110.1642 106.9234 106.2197 115.6481 122.3305 122.0214 118.0179 121.3552 120.6269 119.9968 120.0204 119.9827 120.0048 120.016 119.9791 121.443 119.2631 119.2939 121.253 119.3248 119.4222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 7 7 4 4 5 5 8 8 4 4 8 8 4 4 5 5 3 3 10 10 3 3 3 9 9 9 1 1 11 11 1 1 7 7 2 2 6 6 3 3 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 24 24 11 11 26 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 4 4 6 6 4 4 7 7 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 2 3 7 11 1 3 6 12 1 2 1 2 9 10 9 10 13 17 13 17 14 18 14 18 21 22 23 21 22 23 2 12 2 12 15 19 15 19 16 20 16 20 14 24 14 24 13 25 13 25 16 26 16 26 15 27 15 27 9 25 9 25 12 27 12 27 0.0386 179.9995 -0.0216 179.9839 -0.0379 -179.9921 0.0214 179.9969 -149.9496 30.0048 30.0477 -149.9979 179.9798 0.0031 -0.0175 -179.9943 -179.9912 0.5835 0.0062 -179.4191 0.0227 179.9205 -179.9999 -0.1021 -69.6979 53.1822 171.4668 110.325 -126.795 -8.5103 0.0006 -179.9784 179.9953 0.0163 179.9837 -0.0103 -0.01 179.996 -179.9843 0.0153 -0.0107 179.9888 0.0 -179.8599 179.4444 -0.4154 -0.0164 179.9364 -179.9163 0.0365 -0.0013 -179.9889 179.9927 0.0051 0.0002 -180.0 -179.9993 0.0005 0.0051 -179.9477 179.865 -0.0878 0.006 -179.9938 179.9936 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 162 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= 7021 NPrTT= 36415 LenC2= 6400 LenP2D= 21739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.64D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00594 0.01598 0.01955 0.02059 0.02071 0.02075 0.02094 0.02106 0.02110 0.02133 0.02135 0.02146 0.02155 0.02156 0.02157 0.02158 0.02174 0.02203 0.02253 0.02292 0.03951 0.06911 0.07138 0.15593 0.15976 0.15998 0.16000 0.16000 0.16000 0.16002 0.16004 0.16022 0.16051 0.16278 0.21988 0.22012 0.22262 0.22618 0.22925 0.24316 0.24645 0.25018 0.25155 0.31898 0.33186 0.33776 0.34019 0.34250 0.35087 0.35127 0.35163 0.35172 0.35269 0.35313 0.35428 0.35669 0.36011 0.37459 0.40733 0.41400 0.41966 0.42459 0.44365 0.44874 0.45679 0.45834 0.46425 0.46595 0.46807 0.47601 0.49335 0.49641 0.54271 0.60996 RFO step: Lambda=-8.12057337D-07. 1 2 3 0.00118733 0.00000227 0.00000000 0.00000218 0.00000030 0.00000030 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 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 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 2.74534 2.65963 2.51799 2.67703 2.76285 2.71311 2.69531 2.67893 2.86355 2.69220 2.64501 2.66595 2.65671 2.06620 2.66785 2.07151 2.08695 2.08664 2.08542 2.67622 2.06565 2.67002 2.06658 2.67218 2.06933 2.07056 2.69197 2.06967 2.06956 1.81536 1.84959 2.12710 2.06325 2.09284 1.97107 2.02237 2.28975 2.05397 2.15004 2.07918 1.88175 2.24175 2.15968 1.90700 2.28247 2.09371 2.11257 2.07221 2.09840 2.13233 2.06612 2.08473 1.94672 1.94698 1.92696 1.83496 1.90225 1.90322 2.01994 2.13349 2.12976 2.04817 2.10856 2.12645 2.08546 2.09476 2.10297 2.08921 2.09363 2.10035 2.12290 2.07874 2.08154 2.12196 2.08389 2.07733 -0.00009 3.14084 -0.00011 3.14113 0.00025 -3.14054 -0.00031 3.14146 3.13646 -0.00596 -0.00489 3.13588 -3.14133 0.00015 0.00002 3.14149 3.14145 -0.00027 0.00010 3.14157 -0.00003 3.14153 -3.14151 0.00005 -1.02643 1.01979 3.13898 2.11505 -2.12192 -0.00273 0.00027 -3.14148 -3.14099 0.00044 -3.14150 0.00029 -0.00031 3.14148 3.14121 -0.00021 -0.00019 3.14158 -0.00020 3.14128 3.14152 -0.00019 -0.00007 -3.14152 3.14155 0.00011 -0.00006 3.14156 3.14134 -0.00023 -0.00016 3.14154 3.14125 -0.00023 0.00018 -3.14156 -3.14129 0.00015 0.00030 -3.14140 -3.14132 0.00016 0.00016 0.00041 -0.00005 0.00019 -0.00006 0.00008 -0.00001 0.00003 -0.00009 -0.00018 -0.00008 -0.00005 -0.00010 0.00001 -0.00011 0.00001 0.00000 0.00004 -0.00006 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 -0.00001 -0.00001 -0.00012 0.00000 0.00010 -0.00011 0.00001 0.00005 -0.00008 0.00003 -0.00008 0.00017 -0.00009 0.00000 -0.00004 0.00003 0.00006 -0.00008 0.00002 0.00002 -0.00008 0.00006 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00003 -0.00007 0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 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 0.00005 -0.00002 0.00000 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00101 0.00015 0.00050 -0.00002 0.00029 0.00020 0.00004 -0.00034 -0.00033 -0.00026 -0.00020 -0.00020 -0.00008 -0.00027 0.00009 -0.00006 0.00019 -0.00019 0.00015 -0.00001 0.00008 -0.00002 -0.00001 -0.00002 -0.00002 -0.00018 -0.00002 -0.00001 -0.00010 -0.00018 0.00008 -0.00005 -0.00003 0.00019 0.00009 -0.00028 -0.00032 0.00062 -0.00030 -0.00016 0.00002 0.00014 0.00025 -0.00026 0.00001 0.00012 -0.00059 0.00047 0.00032 -0.00032 0.00000 -0.00006 -0.00008 -0.00015 -0.00121 0.00103 0.00047 -0.00006 0.00012 -0.00006 -0.00001 -0.00017 0.00018 -0.00007 0.00002 0.00004 -0.00002 -0.00018 0.00020 -0.00006 0.00006 0.00000 -0.00002 0.00018 -0.00015 0.00008 0.00061 0.00022 0.00018 -0.00035 -0.00099 0.00048 0.00020 0.00138 0.00204 0.00113 0.00178 -0.00044 0.00006 -0.00018 0.00033 0.00017 0.00005 -0.00008 -0.00020 0.00031 0.00037 -0.00017 -0.00012 0.00242 0.00081 0.00125 0.00293 0.00132 0.00177 -0.00044 -0.00020 -0.00040 -0.00016 0.00018 -0.00004 0.00013 -0.00009 0.00044 0.00015 0.00013 -0.00016 0.00022 0.00031 0.00034 0.00043 -0.00018 -0.00006 -0.00024 -0.00012 -0.00009 -0.00003 0.00013 0.00019 -0.00009 -0.00004 0.00020 0.00025 -0.00009 -0.00021 -0.00018 -0.00030 0.00007 0.00002 0.00001 -0.00004 0.00021 0.00031 -0.00013 0.00006 -0.00015 -0.00010 -0.00012 0.00013 0.00002 -0.00020 0.00000 0.00006 -0.00008 0.00011 0.00000 -0.00002 0.00003 0.00007 -0.00008 0.00005 -0.00003 0.00001 -0.00001 0.00006 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00032 -0.00005 0.00009 -0.00022 0.00012 0.00020 -0.00024 0.00004 -0.00009 0.00010 -0.00002 0.00016 -0.00018 0.00002 0.00002 -0.00011 0.00009 0.00001 -0.00010 0.00009 -0.00003 0.00003 0.00000 0.00020 -0.00012 0.00020 -0.00003 -0.00005 -0.00022 -0.00007 0.00011 -0.00005 -0.00007 0.00005 0.00002 -0.00005 0.00005 0.00000 0.00003 0.00004 -0.00007 0.00006 -0.00011 0.00005 -0.00003 -0.00004 0.00007 0.00021 -0.00013 -0.00044 -0.00010 0.00011 0.00051 -0.00039 -0.00013 -0.00140 -0.00181 -0.00129 -0.00170 0.00039 -0.00015 0.00027 -0.00026 -0.00017 -0.00008 -0.00006 0.00003 -0.00035 -0.00040 0.00016 0.00011 0.00228 0.00228 0.00206 0.00173 0.00174 0.00152 0.00053 0.00030 0.00021 -0.00002 -0.00030 -0.00018 0.00009 0.00020 -0.00040 -0.00011 -0.00012 0.00018 -0.00008 -0.00002 -0.00017 -0.00011 0.00022 0.00005 0.00027 0.00010 -0.00002 -0.00003 -0.00014 -0.00015 0.00019 0.00012 -0.00012 -0.00018 0.00000 0.00017 -0.00005 0.00012 -0.00012 -0.00005 -0.00011 -0.00004 0.00019 0.00132 0.00002 0.00056 -0.00017 0.00019 0.00008 0.00017 -0.00031 -0.00053 -0.00027 -0.00014 -0.00027 0.00004 -0.00027 0.00007 -0.00003 0.00026 -0.00028 0.00020 -0.00004 0.00009 -0.00003 0.00005 -0.00002 -0.00003 -0.00019 -0.00003 -0.00001 -0.00042 -0.00023 0.00018 -0.00027 0.00009 0.00039 -0.00015 -0.00023 -0.00041 0.00073 -0.00032 0.00000 -0.00016 0.00016 0.00027 -0.00037 0.00010 0.00012 -0.00069 0.00057 0.00029 -0.00029 0.00000 0.00014 -0.00020 0.00005 -0.00124 0.00098 0.00026 -0.00013 0.00023 -0.00010 -0.00008 -0.00012 0.00020 -0.00011 0.00007 0.00004 0.00002 -0.00014 0.00012 0.00000 -0.00005 0.00005 -0.00005 0.00013 -0.00008 0.00029 0.00049 -0.00021 0.00008 -0.00024 -0.00047 0.00009 0.00007 -0.00001 0.00023 -0.00016 0.00008 -0.00006 -0.00009 0.00009 0.00006 0.00000 -0.00003 -0.00014 -0.00017 -0.00004 -0.00003 -0.00001 0.00000 0.00469 0.00309 0.00332 0.00467 0.00307 0.00329 0.00009 0.00010 -0.00019 -0.00017 -0.00012 -0.00023 0.00022 0.00011 0.00003 0.00005 0.00001 0.00002 0.00014 0.00028 0.00017 0.00031 0.00004 -0.00001 0.00003 -0.00002 -0.00011 -0.00006 0.00000 0.00005 0.00009 0.00008 0.00008 0.00007 -0.00009 -0.00004 -0.00023 -0.00018 -0.00004 -0.00003 -0.00009 -0.00008 2.74554 2.66095 2.51801 2.67759 2.76268 2.71330 2.69540 2.67910 2.86324 2.69167 2.64474 2.66580 2.65644 2.06624 2.66758 2.07159 2.08692 2.08690 2.08514 2.67642 2.06561 2.67011 2.06655 2.67223 2.06931 2.07053 2.69178 2.06965 2.06955 1.81494 1.84936 2.12727 2.06298 2.09293 1.97146 2.02221 2.28952 2.05356 2.15076 2.07886 1.88176 2.24159 2.15984 1.90727 2.28210 2.09382 2.11269 2.07152 2.09897 2.13262 2.06583 2.08473 1.94686 1.94678 1.92701 1.83372 1.90323 1.90347 2.01981 2.13372 2.12965 2.04809 2.10844 2.12665 2.08535 2.09483 2.10301 2.08922 2.09349 2.10047 2.12290 2.07869 2.08159 2.12191 2.08402 2.07725 0.00021 3.14132 -0.00033 3.14121 0.00001 -3.14102 -0.00022 3.14153 3.13644 -0.00573 -0.00505 3.13596 -3.14138 0.00006 0.00011 3.14155 3.14145 -0.00030 -0.00005 3.14140 -0.00007 3.14150 -3.14152 0.00005 -1.02173 1.02289 -3.14089 2.11971 -2.11886 0.00055 0.00035 -3.14138 -3.14119 0.00027 3.14157 0.00006 -0.00009 3.14159 3.14124 -0.00016 -0.00018 -3.14159 -0.00006 3.14156 -3.14150 0.00012 -0.00003 -3.14153 3.14158 0.00009 -0.00017 3.14150 3.14134 -0.00018 -0.00007 -3.14157 3.14133 -0.00016 0.00010 3.14159 -3.14152 -0.00003 0.00026 -3.14144 -3.14142 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000413 0.000058 0.006918 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.523055e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 4 6 4 7 4 5 8 9 10 7 11 12 13 17 14 18 21 22 23 15 19 16 20 14 24 25 16 26 27 1.4528 1.4074 1.3325 1.4166 1.462 1.4357 1.4263 1.4176 1.5153 1.4247 1.3997 1.4108 1.4059 1.0934 1.4118 1.0962 1.1044 1.1042 1.1036 1.4162 1.0931 1.4129 1.0936 1.4141 1.095 1.0957 1.4245 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 4 4 4 5 1 1 2 3 3 9 1 1 7 2 2 6 3 3 13 5 5 14 5 5 5 21 21 22 6 6 15 7 7 16 8 8 14 9 9 13 11 11 16 12 12 15 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 5 8 8 2 3 3 9 10 10 7 11 11 6 12 12 13 17 17 14 18 18 21 22 23 22 23 23 15 19 19 16 20 20 14 24 24 13 25 25 16 26 26 15 27 27 104.0124 105.9739 121.8738 118.2156 119.9106 112.934 115.873 131.193 117.6836 123.1882 119.1283 107.8166 128.4428 123.7407 109.2631 130.7759 119.9609 121.0413 118.729 120.2297 122.1738 118.3798 119.4465 111.5388 111.5539 110.4066 105.1357 108.991 109.0465 115.734 122.24 122.026 117.3515 120.8118 121.8367 119.488 120.021 120.491 119.7027 119.9562 120.3411 121.6334 119.1032 119.2634 121.5795 119.3982 119.0223 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 4 4 7 7 4 4 5 5 8 8 4 4 8 8 4 4 5 5 3 3 10 10 3 3 3 9 9 9 1 1 11 11 1 1 7 7 2 2 6 6 3 3 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 24 24 11 11 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 4 4 6 6 4 4 7 7 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 2 3 7 11 1 3 6 12 1 2 1 2 9 10 9 10 13 17 13 17 14 18 14 18 21 22 23 21 22 23 2 12 2 12 15 19 15 19 16 20 16 20 14 24 14 24 13 25 13 25 16 26 16 26 15 27 15 27 9 25 9 25 12 27 12 -0.0049 179.9566 -0.0065 179.9733 0.0141 -179.9398 -0.0179 179.9922 179.7058 -0.3414 -0.2801 179.6728 -179.9847 0.0086 0.001 179.9942 179.9916 -0.0152 0.0055 179.9986 -0.0015 179.9965 -179.9951 0.0029 -58.81 58.4297 -180.1498 121.1832 -121.5771 -0.1566 0.0153 -179.9936 -179.9657 0.0254 180.0055 0.0166 -0.0176 179.9934 179.9781 -0.012 -0.0108 -180.0009 -0.0112 179.9822 -180.0043 -0.0108 -0.0042 -179.9956 179.9978 0.0064 -0.0034 179.998 179.9855 -0.013 -0.0094 -180.0031 179.9806 -0.0131 0.0105 180.0018 -179.9829 0.0084 0.0171 -179.9892 -179.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:10,14,13,16,15,9,8,12,11,5,3,7,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:27ON2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s5;s6;s7;s8;s9s13;s11;s12s15;s8;s9;s11;s12;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266365 0.000000 2.362176 2.487297 0.000000 1.362507 1.314911 1.436931 0.000000 3.608821 3.056917 1.399077 2.472938 0.000000 1.365454 2.256835 3.487674 2.143543 4.582027 0.000000 2.223834 1.373825 3.529291 2.109198 4.319446 1.387002 0.000000 2.770729 3.659729 1.398820 2.446003 2.415971 4.081907 4.480717 0.000000 4.743244 4.431370 2.423109 3.746693 1.394979 5.849365 5.689214 2.789627 0.000000 4.182855 2.879130 2.522510 2.923203 1.495126 4.796144 4.157749 3.797797 2.483959 0.000000 2.470467 3.592465 4.782837 3.506445 5.926221 1.389362 2.459718 5.184108 7.156852 6.146916 0.000000 3.542526 2.530571 4.893410 3.495360 5.560445 2.402110 1.402277 5.871377 6.947275 5.150595 2.857682 0.000000 4.141572 4.866794 2.423041 3.729013 2.789794 5.466514 5.812605 1.394951 2.415821 4.284570 6.555648 7.198530 0.000000 4.956037 5.177459 2.797854 4.234614 2.416015 6.217545 6.319011 2.415915 1.394731 3.772310 7.426142 7.662409 1.394752 0.000000 3.671796 4.139511 5.836408 4.448702 6.858193 2.360069 2.787853 6.402137 8.169757 6.830807 1.398937 2.442369 7.790908 8.577579 0.000000 4.081278 3.737033 5.883450 4.446635 6.708748 2.731433 2.404211 6.688839 8.083005 6.416595 2.441717 1.402293 8.066493 8.681195 1.400386 0.000000 2.508971 3.926703 2.175206 2.688930 3.413651 3.781719 4.450442 1.087670 3.876865 4.693421 4.680824 5.805763 2.135683 3.388848 5.963323 6.431850 0.000000 5.707717 5.139986 3.414039 4.634873 2.165501 6.738497 6.444866 3.876302 1.086799 2.695082 8.067144 7.620359 3.393722 2.143661 9.011351 8.821100 4.963355 0.000000 2.804269 4.423886 5.159186 4.063054 6.390348 2.170685 3.439881 5.303742 7.511951 6.796113 1.082793 3.940419 6.612427 7.607397 2.176195 3.431222 4.646576 8.473816 0.000000 4.397985 2.877940 5.362575 4.068684 5.809728 3.396719 2.174153 6.463584 7.184020 5.164337 3.942607 1.084990 7.722321 8.034184 3.425086 2.166528 6.525951 7.739221 5.025370 0.000000 4.376319 2.612058 2.904215 3.032712 2.143276 4.794874 3.920089 4.196547 3.149007 1.094777 6.156328 4.758589 4.788812 4.368576 6.693414 6.111651 5.001659 3.353264 6.915853 4.610449 0.000000 3.900655 2.683507 2.804024 2.821218 2.149816 4.355305 3.740137 4.133663 3.253237 1.095068 5.621035 4.661005 4.800935 4.449316 6.244258 5.846205 4.906259 3.519407 6.284397 4.729811 1.795613 0.000000 5.226864 3.953064 3.428212 3.997984 2.151834 5.864403 5.210301 4.564947 2.572851 1.096183 7.198754 6.128045 4.777804 3.964519 7.863124 7.407357 5.546008 2.319973 7.832346 6.047537 1.760347 1.752536 0.000000 4.793224 5.786008 3.406643 4.598871 3.875894 6.128448 6.624772 2.154414 3.399926 5.370630 7.088944 8.010389 1.086102 2.153834 8.380626 8.780209 2.451777 4.287620 7.004935 8.597569 5.854711 5.868285 5.841347 0.000000 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1.20148 1.21834 1.23227 1.28334 1.30825 1.36301 1.46259 1.47199 1.51529 1.79000 22.27440 22.39166 22.50413 22.52618 22.57054 22.58121 22.62099 22.63852 22.65300 22.66234 22.70230 22.71501 22.78393 22.81225 31.56916 41.53287 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 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-3931.6181 -848.3641 -169.1735 21.8773 -0.1739 16.2613 8.4914 -1.3671 4.9370 -800.5743 -864.7086 -179.7964 14.2361 -7.5648 -0.6244 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 0 198.15589999999992 AuxInfo=1/0/N:10,14,13,16,15,9,8,12,11,5,3,7,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:27ON2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s5;s6;s7;s8;s9s13;s11;s12s15;s8;s9;s11;s12;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322636 0.000000 2.470194 2.545402 0.000000 1.452774 1.332465 1.462040 0.000000 3.811641 3.105293 1.435715 2.532916 0.000000 1.407415 2.316913 3.619443 2.254224 4.786461 0.000000 2.288546 1.416622 3.643118 2.195726 4.455463 1.424653 0.000000 2.770804 3.766841 1.426299 2.478652 2.477464 4.154586 4.603649 0.000000 4.907692 4.512984 2.441743 3.801404 1.417628 6.035041 5.837313 2.805614 0.000000 4.485573 2.928450 2.596009 3.037335 1.515325 5.093820 4.336494 3.889905 2.529267 0.000000 2.527737 3.658146 4.935671 3.632200 6.163084 1.399679 2.490758 5.265583 7.372600 6.488528 0.000000 3.621785 2.570510 5.005417 3.582557 5.673417 2.455065 1.410758 6.012999 7.083345 5.283724 2.907214 0.000000 4.174551 4.994285 2.465519 3.780748 2.867440 5.560422 5.955069 1.405872 2.443559 4.381837 6.654669 7.356914 0.000000 5.068724 5.296747 2.837421 4.298431 2.476722 6.369795 6.477318 2.435808 1.411765 3.846322 7.596415 7.822632 1.414055 0.000000 3.742336 4.201177 5.986335 4.571882 7.069372 2.384541 2.807359 6.512980 8.373266 7.129476 1.416194 2.476624 7.916806 8.754224 0.000000 4.159402 3.785395 6.014171 4.552351 6.865017 2.771481 2.412090 6.822223 8.249380 6.623675 2.480137 1.412913 8.215082 8.850658 1.424529 0.000000 2.340137 3.991350 2.174632 2.663555 3.459977 3.734534 4.505599 1.093387 3.898926 4.766683 4.635667 5.897262 2.172508 3.430515 5.977033 6.498526 0.000000 5.899206 5.205970 3.433432 4.690690 2.165317 6.944644 6.590683 3.901801 1.096198 2.700277 8.311703 7.745794 3.434294 2.171713 9.234334 8.989351 4.995123 0.000000 2.863368 4.501952 5.330020 4.201898 6.667809 2.187772 3.484912 5.372053 7.759229 7.192829 1.093094 4.000293 6.698403 7.788808 2.200527 3.478794 4.561219 8.761843 0.000000 4.471537 2.899191 5.443899 4.127657 5.858174 3.452447 2.183269 6.606230 7.272948 5.186387 4.000791 1.093588 7.881929 8.172808 3.474966 2.195993 6.640739 7.801670 5.093861 0.000000 4.421707 2.654882 2.923449 3.020256 2.178212 4.847629 3.971415 4.263787 3.274517 1.104368 6.204371 4.800333 4.909548 4.510239 6.736300 6.148316 5.025262 3.481799 6.972468 4.642634 0.000000 4.419820 2.644920 2.921215 3.015661 2.178274 4.843709 3.963742 4.262486 3.276830 1.104202 6.201418 4.791385 4.909889 4.512121 6.731752 6.141322 5.023124 3.485477 6.971147 4.631460 1.753767 0.000000 5.558621 4.013119 3.494783 4.119177 2.163377 6.197369 5.410195 4.640342 2.598193 1.103555 7.591813 6.283379 4.851033 4.009661 8.212033 7.650708 5.611293 2.297632 8.291745 6.079303 1.797404 1.797889 0.000000 4.779262 5.924576 3.455661 4.649758 3.962477 6.186669 6.762216 2.171650 3.439923 5.476826 7.139865 8.172930 1.095043 2.184044 8.473787 8.918857 2.504228 4.343427 7.021993 8.777379 5.986009 5.986311 5.922880 0.000000 6.132030 6.377547 3.933061 5.394119 3.461756 7.451342 7.571955 3.432127 2.176796 4.706032 8.657075 8.912810 2.182984 1.095695 9.835703 9.946309 4.341865 2.497794 8.804120 9.241492 5.397816 5.400449 4.668025 2.523171 0.000000 4.672189 5.295427 7.003965 5.616167 8.131131 3.384523 3.902310 7.429495 9.413368 8.223390 2.171160 3.457004 8.822831 9.730756 1.095225 2.180392 6.801604 10.296260 2.528747 4.367256 7.823010 7.819087 9.306966 9.305424 10.801655 0.000000 5.253853 4.716449 7.046976 5.589588 7.820461 3.866330 3.409508 7.901366 9.221734 7.448553 3.458746 2.171368 9.289007 9.883774 2.177710 1.095163 7.593335 9.911545 4.369179 2.527495 6.926054 6.918461 8.430532 10.007919 10.979040 2.491221 0.000000 1.5479036 0.2925359 0.2464101 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= 178 178 178 178 178 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 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 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= 7021 NPrTT= 36415 LenC2= 6353 LenP2D= 21482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.97D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.913440150219 -668.949234291289 -0.035794141070 -669.089550765871 -0.140316474582 -668.679641993695 0.409908772176 -669.125715362881 -0.446073369186 -669.162967366338 -0.037252003458 -669.164105956182 -0.001138589844 -669.164139911274 -0.000033955092 -669.164145565637 -0.000005654363 -669.164222594050 -0.000077028413 -669.164222555473 0.000000038577 -669.164222840339 -0.000000284866 -669.164222889934 -0.000000049595 -669.164222909692 -0.000000019758 -669.164222911698 -0.000000002005 -669.164222911744 -0.000000000046 -669.164222911735 0.000000000009 -669.164222911742 -0.000000000007 -669.164222912 18 6.670474053412e+02 -3.537801177842e+03 1.211280838727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.74433936e-02 -3.03534813e-01 -1.53952599e-01 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 8 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 1 -0.001239805 -0.039695517 -0.010630377 -0.013211177 0.021490855 0.006578565 -0.001640945 -0.004399427 0.003139588 -0.043246773 0.018606444 0.005550264 -0.001864301 0.024072292 -0.003873562 0.031295302 -0.025865317 -0.007692219 0.034279769 0.019989758 0.005631311 -0.003207128 -0.016661192 0.002505506 -0.008332186 -0.002440485 0.000426850 -0.005000870 0.010801742 -0.003926374 -0.000777550 -0.004596214 -0.001477131 0.004296674 0.007576524 0.002355010 -0.001661116 -0.010471268 0.002157707 -0.012994658 -0.001341588 -0.000033130 0.008155542 -0.012133373 -0.004041038 0.001698329 0.012990525 0.004058430 0.006000790 -0.001388931 -0.000023898 -0.000772084 0.006058276 -0.001703765 -0.000744698 -0.006763350 -0.002090576 -0.001367905 0.005885846 0.001929719 0.007913535 0.001931819 0.000939349 0.008697662 0.001811917 0.000583332 -0.006616785 0.001852172 -0.001289077 -0.002024568 -0.005801166 0.001359500 -0.006797372 -0.000996985 -0.000059959 0.004476783 -0.002954727 -0.001029852 0.004685536 0.002441370 0.000655827 0.043246773 0.011335803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.183255608930 -669.183282180717 -0.000026571787 -669.183280961688 0.000001219029 -669.183397905037 -0.000116943349 -669.183398119886 -0.000000214849 -669.183398084503 0.000000035383 -669.183398206532 -0.000000122029 -669.183398217129 -0.000000010597 -669.183398217868 -0.000000000738 -669.183398217975 -0.000000000107 -669.183398217982 -0.000000000008 -669.183398218 11 6.658354731407e+02 -3.496092728634e+03 1.191246971487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 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 -18.832440 -14.010226 -10.000820 -9.970623 -9.944460 -9.931930 -9.927789 -9.923063 -9.919116 -9.917802 -9.915247 -9.914206 -9.912792 -9.910527 -9.908642 -9.883854 -1.028624 -0.857462 -0.794737 -0.779896 -0.714515 -0.702049 -0.688405 -0.668541 -0.623872 -0.589740 -0.568508 -0.552393 -0.537664 -0.520478 -0.474189 -0.465022 -0.451864 -0.429187 -0.419821 -0.413705 -0.404758 -0.400469 -0.380602 -0.367999 -0.367941 -0.359114 -0.340981 -0.335994 -0.327803 -0.317149 -0.312957 -0.308538 -0.302379 -0.298999 -0.251325 -0.237203 -0.225453 -0.224087 -0.205223 -0.088413 -0.041426 -0.038243 -0.028968 0.011666 0.061644 0.083929 0.100673 0.101538 0.104214 0.113728 0.125609 0.131124 0.133182 0.141029 0.142015 0.147374 0.151876 0.162154 0.178024 0.182293 0.184665 0.209508 0.217695 0.221256 0.228542 0.244588 0.246092 0.259928 0.262340 0.265158 0.271266 0.276995 0.284725 0.302345 0.302950 0.318558 0.326643 0.327823 0.337685 0.342406 0.349805 0.356042 0.358554 0.363627 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85919 0.95694 0.91091 1.00688 1.16153 1.23845 0.20794 0.34124 0.46297 1.15980 0.83018 0.88690 0.78966 0.92121 1.11038 0.88109 -0.06179 0.24103 0.30098 1.17430 0.81383 0.74709 0.51090 0.87792 0.93237 0.81360 -0.05633 -0.21545 0.22290 1.17455 0.81368 0.78647 0.40510 0.92099 0.75144 0.81762 -0.10489 0.16085 0.21601 1.17443 0.81385 0.75904 0.42018 0.91766 0.90618 0.73740 -0.10054 -0.15739 0.19040 1.17438 0.81388 0.77324 0.30052 0.78972 0.92774 0.84232 -0.08748 0.02571 0.20415 1.17433 0.81396 0.76453 0.36494 0.88465 0.89606 0.82624 -0.07803 0.08090 0.23138 1.17438 0.81398 0.75351 0.55627 0.93964 0.92690 0.74351 0.05233 0.14329 0.23598 1.17440 0.81404 0.75303 0.54318 0.91801 0.92980 0.76440 0.09583 0.16360 0.25483 1.17418 0.81426 0.72495 0.73206 0.94224 0.86009 0.93395 0.20122 0.16077 0.24738 1.17434 0.81413 0.74794 0.55585 0.89788 0.94755 0.78611 0.02089 0.17166 0.24495 1.17437 0.81408 0.75166 0.55741 0.90406 0.94959 0.76175 0.01627 0.18046 0.23396 1.17439 0.81414 0.75232 0.53918 0.91722 0.93538 0.76019 -0.01269 0.11786 0.24698 1.17443 0.81412 0.75823 0.52299 0.94150 0.91513 0.74061 0.14130 -0.01969 0.23939 1.17442 0.81416 0.75569 0.52808 0.92566 0.91370 0.75823 0.09717 -0.00408 0.24903 1.17441 0.81417 0.75449 0.52463 0.93162 0.90818 0.76428 0.11162 -0.01487 0.25133 0.51364 0.21929 0.51637 0.25057 0.51140 0.23551 0.51250 0.23276 0.50501 0.24809 0.50500 0.24735 0.51287 0.27597 0.51571 0.25237 0.51566 0.25376 0.51501 0.25408 0.51518 0.25480 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 O 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 H -0.278473 -0.059440 0.178867 0.058175 0.338781 0.235817 0.041043 -0.339808 -0.411110 -0.791105 -0.361302 -0.343603 -0.244965 -0.228013 -0.212077 -0.219865 0.267067 0.233062 0.253093 0.254732 0.246892 0.247650 0.211162 0.231916 0.230577 0.230907 0.230020 0.00000 3.51936367e-02 -2.17741457e-01 1.19875384e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0895 -0.5534 0.0305 0.5615 -72.5434 -84.8681 -98.4321 -1.0806 0.1992 -0.6287 12.7378 0.4131 -13.1509 -1.0806 0.1992 -0.6287 13.2029 -14.6645 10.8052 1.5558 -5.5345 3.0033 1.1530 0.8210 3.9131 -0.1972 -4090.5264 -924.6576 -116.2516 39.4460 -10.1077 36.3850 16.7692 -16.7123 23.0436 -827.3591 -918.6102 -197.0311 -4.2788 -4.5928 8.1301 0 -669.1833982 9.222E-9 1.19E-4 9.4702438,0.3071357,-9.7773795,-0.8033996,0.1480655,-0.4674002 C01 [X(C14H11N1O1)] 0.0351936 -0.2177415 0.0119875 @ -0.000372367 -0.000361602 0.000014876 -0.000196217 0.000079082 -0.000012056 0.000049215 -0.000060093 0.000044251 -0.000024858 0.000169318 -0.000035506 0.000143455 0.000176196 -0.000020949 0.000491961 0.000353409 -0.000004330 0.000197173 -0.000307668 0.000029989 -0.000149443 -0.000045646 0.000002902 -0.000065590 -0.000148090 0.000001059 -0.000299006 0.000032139 0.000066087 -0.000149884 -0.000024547 -0.000012500 -0.000061239 0.000023700 0.000002877 0.000096809 0.000007471 -0.000003702 0.000023035 0.000096993 -0.000005137 0.000053194 0.000102903 -0.000001627 0.000011818 -0.000078890 -0.000000936 0.000062187 0.000031870 -0.000008758 0.000003301 0.000022577 -0.000003067 0.000017142 0.000012828 0.000000567 -0.000017031 -0.000012555 -0.000001268 0.000084775 -0.000022959 -0.000058853 0.000075172 0.000005098 0.000008545 0.000024472 -0.000061762 -0.000009630 0.000000532 0.000010570 0.000007622 0.000011091 0.000016652 -0.000000231 -0.000011134 -0.000001782 -0.000001069 0.000001439 -0.000015211 0.000000846 198.15589999999992 AuxInfo=1/0/N:10,14,13,16,15,9,8,12,11,5,3,7,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:27ON2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s5;s6;s7;s8;s9s13;s11;s12s15;s8;s9;s11;s12;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000154899 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:10,14,13,16,15,9,8,12,11,5,3,7,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:27ON2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s5;s6;s7;s8;s9s13;s11;s12s15;s8;s9;s11;s12;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16341.inp" -scrdir="/scratch/" chk=000154899-Freq.chk nprocshared=8 mem=21GB #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 000154899 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 16 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 1 15.9949146 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 1.0078250 0 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 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| 0.000506 0.000122 0.018760 0.005003 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.486427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.8268960593 182 428 182 55 55 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 0 198.15589999999992 AuxInfo=1/0/N:10,14,13,16,15,9,8,12,11,5,3,7,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:27ON2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s5;s6;s7;s8;s9s13;s11;s12s15;s8;s9;s11;s12;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322636 0.000000 2.470195 2.545402 0.000000 1.452774 1.332465 1.462040 0.000000 3.811641 3.105294 1.435715 2.532917 0.000000 1.407415 2.316913 3.619443 2.254224 4.786461 0.000000 2.288546 1.416622 3.643118 2.195725 4.455463 1.424653 0.000000 2.770805 3.766841 1.426299 2.478652 2.477464 4.154586 4.603648 0.000000 4.907692 4.512984 2.441742 3.801404 1.417628 6.035041 5.837312 2.805614 0.000000 4.485574 2.928451 2.596010 3.037335 1.515325 5.093821 4.336494 3.889905 2.529266 0.000000 2.527737 3.658145 4.935670 3.632199 6.163084 1.399679 2.490757 5.265583 7.372599 6.488528 0.000000 3.621785 2.570510 5.005417 3.582557 5.673417 2.455065 1.410759 6.012999 7.083344 5.283724 2.907214 0.000000 4.174551 4.994285 2.465519 3.780748 2.867441 5.560422 5.955068 1.405872 2.443559 4.381837 6.654669 7.356914 0.000000 5.068724 5.296748 2.837422 4.298432 2.476722 6.369795 6.477318 2.435808 1.411766 3.846323 7.596414 7.822632 1.414055 0.000000 3.742335 4.201177 5.986335 4.571882 7.069372 2.384541 2.807360 6.512979 8.373266 7.129476 1.416194 2.476624 7.916805 8.754224 0.000000 4.159402 3.785395 6.014171 4.552350 6.865017 2.771481 2.412091 6.822223 8.249380 6.623675 2.480137 1.412913 8.215082 8.850658 1.424529 0.000000 2.340137 3.991350 2.174631 2.663555 3.459977 3.734534 4.505599 1.093386 3.898925 4.766683 4.635667 5.897262 2.172508 3.430515 5.977033 6.498526 0.000000 5.899206 5.205970 3.433432 4.690689 2.165316 6.944644 6.590683 3.901801 1.096198 2.700277 8.311703 7.745793 3.434294 2.171713 9.234334 8.989351 4.995122 0.000000 2.863368 4.501952 5.330021 4.201898 6.667809 2.187772 3.484911 5.372053 7.759228 7.192830 1.093094 4.000293 6.698403 7.788808 2.200526 3.478793 4.561220 8.761842 0.000000 4.471537 2.899191 5.443899 4.127657 5.858174 3.452447 2.183270 6.606230 7.272948 5.186388 4.000790 1.093587 7.881930 8.172809 3.474966 2.195993 6.640739 7.801670 5.093860 0.000000 4.421707 2.654882 2.923449 3.020255 2.178212 4.847629 3.971415 4.263787 3.274517 1.104368 6.204371 4.800332 4.909548 4.510239 6.736301 6.148316 5.025262 3.481799 6.972468 4.642635 0.000000 4.419820 2.644920 2.921214 3.015660 2.178273 4.843709 3.963742 4.262485 3.276829 1.104202 6.201417 4.791385 4.909889 4.512121 6.731753 6.141322 5.023124 3.485477 6.971146 4.631460 1.753767 0.000000 5.558621 4.013119 3.494783 4.119177 2.163377 6.197369 5.410194 4.640341 2.598192 1.103555 7.591812 6.283379 4.851033 4.009661 8.212033 7.650708 5.611292 2.297631 8.291745 6.079304 1.797404 1.797889 0.000000 4.779262 5.924576 3.455661 4.649759 3.962478 6.186669 6.762215 2.171650 3.439923 5.476827 7.139866 8.172930 1.095043 2.184044 8.473787 8.918857 2.504228 4.343427 7.021993 8.777379 5.986009 5.986310 5.922880 0.000000 6.132030 6.377547 3.933061 5.394119 3.461757 7.451342 7.571955 3.432127 2.176796 4.706032 8.657074 8.912810 2.182984 1.095694 9.835703 9.946309 4.341864 2.497794 8.804120 9.241493 5.397816 5.400449 4.668025 2.523170 0.000000 4.672189 5.295427 7.003965 5.616167 8.131132 3.384523 3.902311 7.429495 9.413367 8.223391 2.171160 3.457005 8.822830 9.730757 1.095225 2.180392 6.801604 10.296260 2.528746 4.367256 7.823010 7.819088 9.306967 9.305424 10.801655 0.000000 5.253853 4.716449 7.046977 5.589588 7.820461 3.866331 3.409508 7.901366 9.221734 7.448554 3.458746 2.171368 9.289007 9.883774 2.177710 1.095163 7.593335 9.911545 4.369179 2.527495 6.926054 6.918461 8.430532 10.007920 10.979039 2.491221 0.000000 C14H11NO 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 0 198.15589999999992 AuxInfo=1/0/N:10,14,13,16,15,9,8,12,11,5,3,7,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:27ON2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s3;s5;s5;s6;s7;s8;s9s13;s11;s12s15;s8;s9;s11;s12;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5479035 0.2925359 0.2464101 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6353 LenP2D= 21482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.97D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.950716024162 -668.969089243059 -0.018373218898 -669.109122540673 -0.140033297613 -668.708678265186 0.400444275486 -669.146532705821 -0.437854440635 -669.181461097187 -0.034928391366 -669.183205257568 -0.001744160381 -669.183290325359 -0.000085067790 -669.183296960449 -0.000006635090 -669.183299283159 -0.000002322710 -669.183395178793 -0.000095895633 -669.183395407802 -0.000000229010 -669.183395330024 0.000000077779 -669.183395446364 -0.000000116341 -669.183395449954 -0.000000003590 -669.183395450140 -0.000000000186 -669.183395450218 -0.000000000078 -669.183395450219 -0.000000000002 -669.183395450 18 6.658354384322e+02 -3.496092608408e+03 1.191246878467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854507. IVT= 120824 IEndB= 120824 NGot= 2818572288 MDV= 2679781934 LenX= 2679781934 LenY= 2679748369 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= 16653 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741808. 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= 16653 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= 8.32D-15 1.19D-09 XBig12= 8.24D+02 2.45D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.21D+02 2.38D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 7.61D-01 1.32D-01. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 3.62D-04 1.83D-03. 66 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 8.91D-08 3.69D-05. 13 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 5.00D-12 2.93D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.42D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.087 7.523 163.029 -0.002 -0.032 65.578 546.362 29.063 364.949 -0.050 -0.209 100.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1049.900S Fri Sep 1 00:43:59 2017 -18.83244 -14.01022 -10.00082 -9.97062 -9.94446 -9.93193 -9.92779 -9.92306 -9.91912 -9.91780 -9.91525 -9.91421 -9.91279 -9.91053 -9.90865 -9.88385 -1.02863 -0.85746 -0.79474 -0.77990 -0.71452 -0.70205 -0.68841 -0.66854 -0.62387 -0.58974 -0.56851 -0.55239 -0.53767 -0.52048 -0.47419 -0.46502 -0.45186 -0.42919 -0.41982 -0.41371 -0.40476 -0.40047 -0.38060 -0.36800 -0.36794 -0.35911 -0.34098 -0.33599 -0.32780 -0.31715 -0.31296 -0.30854 -0.30238 -0.29900 -0.25133 -0.23720 -0.22545 -0.22409 -0.20522 -0.08841 -0.04143 -0.03824 -0.02897 0.01166 0.06164 0.08393 0.10067 0.10154 0.10421 0.11373 0.12561 0.13112 0.13318 0.14103 0.14201 0.14737 0.15187 0.16215 0.17802 0.18229 0.18466 0.20951 0.21769 0.22125 0.22853 0.24457 0.24607 0.25993 0.26233 0.26517 0.27126 0.27698 0.28470 0.30234 0.30294 0.31856 0.32663 0.32782 0.33768 0.34241 0.34980 0.35604 0.35855 0.36362 0.36947 0.37144 0.38448 0.38603 0.39320 0.39671 0.40506 0.40683 0.40973 0.41588 0.42416 0.42609 0.42766 0.44511 0.46822 0.47250 0.47753 0.49061 0.51182 0.54540 0.54686 0.56365 0.59218 0.59789 0.60854 0.61158 0.62036 0.63642 0.65052 0.65792 0.68308 0.69690 0.70776 0.72478 0.74308 0.77036 0.82498 0.86575 0.89046 0.89964 0.91020 0.92441 0.95760 0.95903 0.97141 0.98356 1.00048 1.00904 1.03420 1.06871 1.09679 1.10422 1.12752 1.13081 1.15016 1.17784 1.19137 1.21843 1.24023 1.27551 1.33672 1.38886 1.45264 1.47352 1.52729 1.78642 22.26659 22.38306 22.50142 22.52089 22.56074 22.57184 22.60663 22.61978 22.64548 22.65209 22.68810 22.69879 22.75885 22.77936 31.56534 41.53281 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 O 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 H -0.278466 -0.059458 0.178808 0.058143 0.338750 0.235780 0.041060 -0.339730 -0.411073 -0.791077 -0.361310 -0.343592 -0.244960 -0.228003 -0.212072 -0.219863 0.267050 0.233055 0.253097 0.254729 0.246897 0.247647 0.211160 0.231918 0.230578 0.230910 0.230022 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 O N C C C C C C C C C C C C C C -0.278466 -0.059458 0.178808 0.058143 0.338750 0.235780 0.041060 -0.072680 -0.178018 -0.085374 -0.108213 -0.088863 -0.013042 0.002575 0.018838 0.010159 0.00000 3.98376804e-02 -2.17308584e-01 1.32408486e-03 2.95086923e+02 7.52301005e+00 1.63029142e+02 -1.61012590e-03 -3.20725871e-02 6.55781865e+01 -8.2889 -0.4581 0.0003 0.0005 0.0007 2.4417 35.8099 63.2209 111.7815 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 35.6871 63.2201 111.7814 147.5479 166.0958 225.4455 252.1180 257.0151 299.9722 323.8071 400.8110 426.4070 455.3817 509.0850 516.6206 545.1429 567.6160 573.2903 612.9769 663.0126 681.6329 731.7324 750.3695 761.9066 772.5333 779.5585 807.8383 836.2553 861.5847 871.5317 881.3330 940.7881 959.2948 964.0755 979.4535 995.6824 996.8884 1002.4430 1046.0111 1050.5624 1098.1459 1129.4439 1149.6912 1175.7577 1178.7271 1194.4026 1215.4981 1256.8462 1281.0082 1289.4778 1370.8754 1398.0603 1406.2264 1421.1035 1434.8789 1454.1480 1459.1551 1466.8696 1476.8680 1535.9499 1576.3469 1605.4178 1615.3689 1620.6637 2990.3143 3073.4185 3092.1321 3125.5509 3138.3376 3140.5343 3155.4020 3157.7890 3172.6539 3176.5767 3180.2735 4.2322 5.1602 4.7387 2.9795 1.1415 3.7168 6.0208 4.7621 5.1880 4.8971 3.3347 2.9900 2.9896 5.5410 3.7714 6.9655 7.0146 3.7841 7.0747 6.2740 5.8927 2.0602 2.2413 1.7830 5.5162 1.7036 5.6637 11.2205 1.4045 7.1451 1.3102 1.3811 6.3271 1.3813 1.3052 1.6587 1.3372 2.0403 1.5782 2.2215 1.9550 1.7065 1.4688 1.9210 1.0949 3.3910 2.4802 3.2261 1.5774 1.4743 5.5542 4.2287 1.3642 1.8137 3.0255 1.0442 2.6656 1.1952 2.6695 8.4794 6.5778 6.6786 7.3779 7.4505 1.0365 1.0957 1.1013 1.0863 1.0862 1.0904 1.0912 1.0958 1.0958 1.0975 1.0992 0.0032 0.0122 0.0349 0.0382 0.0186 0.1113 0.2255 0.1853 0.2750 0.3025 0.3156 0.3203 0.3653 0.8461 0.5931 1.2196 1.3316 0.7328 1.5662 1.6250 1.6131 0.6499 0.7435 0.6098 1.9397 0.6100 2.1777 4.6232 0.6143 3.1976 0.5996 0.7202 3.4305 0.7564 0.7377 0.9689 0.7830 1.2080 1.0174 1.4445 1.3891 1.2825 1.1439 1.5647 0.8963 2.8502 2.1590 3.0026 1.5251 1.4444 6.1499 4.8697 1.5894 2.1580 3.6700 1.3009 3.3439 1.5152 3.4306 11.7860 9.6301 10.1417 11.3430 11.5298 5.4605 6.0981 6.2038 6.2527 6.3033 6.3365 6.4015 6.4382 6.4988 6.5250 6.5502 0.1073 1.6440 0.8613 2.3375 0.1002 1.0785 0.0662 1.1308 1.9816 0.1625 0.8995 3.1672 12.4504 0.4210 0.0088 1.0064 1.6560 0.0063 1.7449 4.1937 2.9689 23.8235 46.8023 88.1459 15.5555 34.3496 29.5771 22.7810 0.0272 1.8082 0.5495 4.5070 53.2384 1.1463 0.0022 1.0476 0.0597 9.5202 9.6579 10.5690 6.4216 2.9346 7.0826 9.6965 0.7793 15.9576 15.6236 8.5806 6.2502 1.2835 0.8805 2.9011 12.3569 23.3831 14.9243 13.0824 8.0665 34.5850 41.0988 74.9925 3.9995 0.1587 4.9579 11.3911 19.4111 9.3390 30.7266 5.2028 3.4255 17.4503 14.5165 31.9713 11.7756 12.9455 15.8107 8 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 1 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 0.23 0.00 0.00 0.20 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 0.35 0.00 0.00 -0.36 0.08 -0.11 0.20 -0.08 0.11 0.20 0.00 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