Gaussian 09 GINC-KIMIK2022 CBGUSER 000069066 EM64L-G09RevD.01 3-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 182.15649999999994 0 1 AuxInfo=1/0/N:15,14,13,10,8,12,9,7,6,11,5,4,2,3,1/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:26N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;s5s6;s2;s4;s5;s1;s9s11;s8;s10s13;s11;s6;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22051.inp" -scrdir="/scratch/" chk=000069066.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 000069066 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 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 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 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 (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 1 1 2 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 3 11 3 5 8 4 6 9 7 10 7 16 17 13 18 12 19 14 20 12 15 21 14 22 23 24 25 26 1.3524 1.3524 1.4124 1.419 1.4115 1.4123 1.3997 1.402 1.3965 1.4049 1.3899 1.088 1.0878 1.3964 1.0886 1.3855 1.0879 1.393 1.0883 1.3769 1.492 1.0841 1.3885 1.0861 1.0858 1.0947 1.0946 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 1 1 2 3 3 6 2 2 7 4 4 7 5 5 6 2 2 13 4 4 12 5 5 14 1 1 12 9 9 11 8 8 14 10 10 13 11 11 11 24 24 25 1 2 2 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 15 15 15 11 5 8 8 2 4 4 6 9 9 7 10 10 7 16 16 6 17 17 13 18 18 12 19 19 14 20 20 12 15 15 11 21 21 14 22 22 13 23 23 24 25 26 25 26 26 119.3008 120.4671 121.8746 117.6583 121.336 120.2299 118.434 120.6878 118.8215 120.4907 119.6306 120.0882 120.2812 120.4827 120.7185 118.7988 120.2978 120.8763 118.8259 121.6159 120.7111 117.6729 120.3976 120.7067 118.8957 120.8443 120.5577 118.5979 123.9879 116.517 119.495 117.2622 120.6933 122.0445 120.0048 119.9275 120.0677 119.7885 120.0658 120.1457 110.3699 110.3675 111.0522 109.0892 107.9385 107.9437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 3 3 5 5 8 8 3 3 8 8 3 3 5 5 1 1 2 2 3 3 9 9 3 3 6 6 2 2 10 10 2 2 7 7 4 4 16 16 2 2 18 18 4 4 19 19 5 5 20 20 1 1 15 15 1 1 1 12 12 12 8 8 22 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 3 3 11 11 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 14 14 14 14 2 4 12 15 1 4 1 4 7 10 7 10 13 18 13 18 6 9 6 9 7 16 7 16 12 19 12 19 6 17 6 17 14 20 14 20 5 17 5 17 14 22 14 22 11 21 11 21 13 23 13 23 9 21 9 21 24 25 26 24 25 26 10 23 10 23 179.9618 -0.0149 0.0007 -179.9855 -179.9953 -0.0182 0.0054 179.9825 0.0 -179.9765 179.9994 0.0228 179.9858 -0.0092 -0.0136 179.9915 179.9955 0.0097 0.0181 -179.9676 0.0002 179.9906 179.9858 -0.0239 0.0097 179.9975 -179.9761 0.0118 0.0188 -179.9971 179.9953 -0.0206 0.005 179.9846 -179.9714 0.0082 -0.019 179.9965 179.9905 0.006 -0.024 -179.9967 179.9712 -0.0016 -0.0229 179.9959 179.9891 0.0078 -0.043 179.9923 179.977 0.0123 0.0183 179.9993 -179.9959 -0.0149 119.6453 -119.6932 -0.0215 -60.3416 60.3199 179.9917 0.0522 -179.9831 -179.9751 -0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5911 LenP2D= 20478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.12D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00872 0.01686 0.01924 0.01930 0.01989 0.02008 0.02033 0.02044 0.02067 0.02073 0.02102 0.02147 0.02152 0.02173 0.02181 0.02184 0.02187 0.02214 0.02244 0.02329 0.02358 0.07258 0.07410 0.12150 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16083 0.16368 0.21993 0.22177 0.22416 0.22732 0.24164 0.24583 0.24840 0.24971 0.25368 0.25506 0.33618 0.34253 0.34282 0.34324 0.34983 0.35010 0.35036 0.35061 0.35072 0.35273 0.35314 0.35526 0.36748 0.37975 0.40757 0.41352 0.43093 0.43799 0.44633 0.44860 0.45677 0.45831 0.46445 0.46826 0.47574 0.48785 0.53070 0.54556 RFO step: Lambda=-2.05373198D-06. 1 2 0.00059232 0.00000028 0.00000021 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 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 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 2.61094 2.56173 2.76052 2.72445 2.69461 2.72314 2.72889 2.69942 2.73406 2.70186 2.61341 2.07284 2.07235 2.64866 2.06670 2.64089 2.07205 2.64692 2.07260 2.70972 2.86298 2.06950 2.69597 2.07041 2.07062 2.09089 2.09089 2.08010 2.08063 2.08021 2.12039 2.08259 2.06582 2.13382 2.08354 2.09186 2.04910 2.14223 2.08792 2.07780 2.11746 2.10770 2.07071 2.10478 2.11514 2.06661 2.10144 2.10435 2.05444 2.12439 2.09084 2.08462 2.10772 2.10747 2.07520 2.10051 2.12699 2.04904 2.10716 2.08498 2.11282 2.08538 2.09955 2.09394 2.08969 2.09461 2.09615 2.09243 1.94141 1.94141 1.91293 1.86934 1.89873 1.89876 3.14157 0.00002 -0.00001 -3.14157 -3.14157 -0.00002 0.00002 3.14157 -0.00001 -3.14159 3.14159 0.00000 -3.14159 0.00002 0.00000 -3.14158 3.14157 -0.00002 0.00002 -3.14157 0.00001 -3.14159 -3.14159 0.00000 0.00002 3.14159 -3.14158 -0.00001 0.00004 -3.14159 -3.14157 0.00000 0.00002 3.14159 -3.14157 0.00001 -0.00003 3.14159 3.14156 0.00000 -0.00002 -3.14158 3.14155 0.00000 -0.00001 3.14156 -3.14158 -0.00001 -0.00004 3.14159 3.14157 0.00002 0.00001 -3.14156 3.14157 -0.00001 2.10010 -2.10075 -0.00030 -1.04145 1.04088 3.14132 0.00004 -3.14158 -3.14159 -0.00003 0.00022 -0.00032 -0.00031 -0.00024 0.00016 -0.00049 -0.00002 0.00005 -0.00001 0.00007 0.00009 -0.00003 -0.00006 -0.00010 0.00001 -0.00018 -0.00002 -0.00003 -0.00006 0.00010 -0.00013 -0.00007 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00014 0.00001 -0.00006 0.00006 -0.00001 -0.00003 0.00004 0.00015 0.00017 -0.00033 0.00008 0.00003 -0.00010 -0.00015 0.00006 0.00009 -0.00013 0.00007 0.00006 -0.00007 0.00003 0.00003 -0.00008 0.00001 0.00007 -0.00007 0.00008 -0.00001 0.00019 -0.00003 -0.00016 -0.00012 0.00011 0.00001 0.00000 0.00009 -0.00010 0.00005 0.00006 -0.00011 -0.00005 -0.00005 0.00014 0.00006 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00011 0.00030 -0.00032 0.00009 -0.00052 0.00016 0.00010 0.00013 0.00003 -0.00030 0.00001 0.00000 -0.00019 -0.00002 -0.00033 -0.00001 -0.00018 0.00000 0.00023 -0.00003 -0.00002 0.00006 -0.00002 -0.00003 -0.00003 -0.00003 -0.00006 -0.00003 -0.00012 -0.00004 0.00016 -0.00017 0.00003 0.00014 -0.00008 0.00003 0.00005 0.00003 0.00000 -0.00003 0.00005 -0.00047 0.00042 -0.00001 -0.00049 0.00050 -0.00017 -0.00052 0.00068 0.00004 -0.00021 0.00016 -0.00011 -0.00013 0.00024 -0.00010 0.00016 -0.00006 0.00002 0.00040 -0.00042 0.00002 0.00028 -0.00030 0.00009 0.00017 -0.00026 0.00003 0.00002 -0.00002 -0.00025 0.00011 0.00011 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00014 -0.00015 0.00000 0.00015 -0.00014 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00030 -0.00059 -0.00088 -0.00044 0.00034 -0.00097 -0.00003 0.00010 0.00003 0.00019 0.00036 -0.00007 -0.00017 -0.00014 0.00005 -0.00023 -0.00003 0.00002 -0.00016 0.00021 -0.00041 -0.00016 0.00006 -0.00008 -0.00002 -0.00006 -0.00006 -0.00003 -0.00065 -0.00007 -0.00018 0.00025 0.00007 -0.00005 -0.00002 0.00064 0.00067 -0.00131 0.00037 0.00005 -0.00043 -0.00056 0.00036 0.00020 -0.00036 0.00037 -0.00001 -0.00027 0.00033 -0.00006 -0.00040 0.00005 0.00034 -0.00027 0.00049 -0.00022 0.00088 -0.00024 -0.00064 -0.00045 0.00038 0.00007 0.00002 0.00049 -0.00051 0.00021 0.00035 -0.00056 -0.00032 -0.00030 0.00080 0.00056 -0.00038 -0.00038 0.00004 -0.00004 0.00003 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00005 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00005 -0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00006 0.00001 0.00005 0.00000 0.00004 -0.00002 0.00007 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00007 0.00001 0.00003 -0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00012 0.00017 0.00003 -0.00016 0.00013 -0.00001 -0.00007 -0.00002 -0.00001 0.00004 0.00060 -0.00070 -0.00058 -0.00076 0.00043 -0.00149 0.00014 0.00020 0.00016 0.00022 0.00006 -0.00007 -0.00016 -0.00034 0.00003 -0.00056 -0.00004 -0.00016 -0.00016 0.00045 -0.00045 -0.00017 0.00012 -0.00010 -0.00006 -0.00009 -0.00009 -0.00009 -0.00068 -0.00019 -0.00022 0.00041 -0.00010 -0.00001 0.00012 0.00056 0.00070 -0.00126 0.00040 0.00006 -0.00046 -0.00051 -0.00012 0.00063 -0.00037 -0.00012 0.00049 -0.00044 -0.00019 0.00063 -0.00036 -0.00015 0.00051 -0.00038 0.00036 0.00001 0.00078 -0.00008 -0.00070 -0.00043 0.00078 -0.00035 0.00004 0.00077 -0.00081 0.00030 0.00052 -0.00082 -0.00029 -0.00028 0.00078 0.00030 -0.00027 -0.00027 0.00003 -0.00003 0.00002 -0.00001 -0.00004 0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00004 0.00000 0.00003 -0.00002 0.00006 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00006 0.00001 0.00003 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00003 2.61154 2.56104 2.75993 2.72368 2.69504 2.72165 2.72903 2.69962 2.73422 2.70208 2.61347 2.07277 2.07219 2.64832 2.06673 2.64033 2.07202 2.64675 2.07244 2.71016 2.86253 2.06933 2.69609 2.07031 2.07057 2.09080 2.09080 2.08001 2.07996 2.08002 2.12017 2.08300 2.06572 2.13380 2.08366 2.09242 2.04980 2.14097 2.08832 2.07786 2.11700 2.10719 2.07059 2.10541 2.11477 2.06649 2.10193 2.10391 2.05425 2.12502 2.09049 2.08447 2.10823 2.10710 2.07556 2.10052 2.12777 2.04896 2.10646 2.08455 2.11360 2.08503 2.09959 2.09472 2.08888 2.09491 2.09666 2.09161 1.94111 1.94113 1.91372 1.86964 1.89847 1.89849 -3.14158 -0.00001 0.00001 -3.14158 3.14158 0.00001 -0.00001 -3.14158 0.00000 3.14159 -3.14159 -0.00001 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00002 -3.14159 -3.14158 0.00000 -0.00001 3.14158 3.14158 -0.00001 2.10013 -2.10072 -0.00028 -1.04146 1.04087 3.14132 -0.00002 3.14158 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000495 0.000090 0.002452 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.948911e-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 1 1 2 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 3 11 3 5 8 4 6 9 7 10 7 16 17 13 18 12 19 14 20 12 15 21 14 22 23 24 25 26 1.3816 1.3556 1.4608 1.4417 1.4259 1.441 1.4441 1.4285 1.4468 1.4298 1.383 1.0969 1.0966 1.4016 1.0937 1.3975 1.0965 1.4007 1.0968 1.4339 1.515 1.0951 1.4266 1.0956 1.0957 1.1065 1.1065 1.1007 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 1 1 2 3 3 6 2 2 7 4 4 7 5 5 6 2 2 13 4 4 12 5 5 14 1 1 12 9 9 11 8 8 14 10 10 13 11 11 11 24 24 25 1 2 2 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 15 15 15 11 5 8 8 2 4 4 6 9 9 7 10 10 7 16 16 6 17 17 13 18 18 12 19 19 14 20 20 12 15 15 11 21 21 14 22 22 13 23 23 24 25 26 25 26 26 119.2116 119.1871 121.4892 119.3236 118.3629 122.2588 119.3782 119.8548 117.4047 122.7405 119.6291 119.0492 121.3217 120.7623 118.6429 120.5948 121.1885 118.4078 120.4038 120.5704 117.7107 121.7188 119.7965 119.4398 120.7637 120.7493 118.9004 120.3504 121.8675 117.4012 120.7312 119.4608 121.0558 119.4834 120.2953 119.9742 119.7305 120.0121 120.1003 119.8875 111.2343 111.2346 109.6031 107.1052 108.7894 108.7909 -DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 11 11 3 3 5 5 8 8 3 3 8 8 3 3 5 5 1 1 2 2 3 3 9 9 3 3 6 6 2 2 10 10 2 2 7 7 4 4 16 16 2 2 18 18 4 4 19 19 5 5 20 20 1 1 15 15 1 1 1 12 12 12 8 8 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 3 3 11 11 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 14 14 14 2 4 12 15 1 4 1 4 7 10 7 10 13 18 13 18 6 9 6 9 7 16 7 16 12 19 12 19 6 17 6 17 14 20 14 20 5 17 5 17 14 22 14 22 11 21 11 21 13 23 13 23 9 21 9 21 24 25 26 24 25 26 10 23 10 -180.0012 0.0012 -0.0008 -179.9988 180.0013 -0.0011 0.0012 -180.0012 -0.0005 180.0001 -180.0004 0.0002 -179.9998 0.0011 0.0 180.001 -180.0013 -0.0013 0.0012 180.0012 0.0003 180.0002 -179.9997 0.0003 0.0011 -180.0004 180.001 -0.0005 0.002 -179.9996 180.0015 -0.0002 0.0009 -180.0003 180.0015 0.0003 -0.0019 179.9997 -180.0019 -0.0002 -0.0013 180.0007 -180.0023 -0.0003 -0.0007 -180.0018 180.0008 -0.0003 -0.0022 -180.0003 -180.001 0.0009 0.0006 180.0017 179.9985 -0.0005 120.327 -120.364 -0.0175 -59.671 59.6381 179.9846 0.0024 180.0005 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 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 0 182.15649999999994 AuxInfo=1/0/N:15,14,13,10,8,12,9,7,6,11,5,4,2,3,1/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:26N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;s5s6;s2;s4;s5;s1;s9s11;s8;s10s13;s11;s6;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410541 0.000000 1.352402 1.412422 0.000000 2.397289 2.426785 1.412337 0.000000 3.700617 1.419023 2.457857 2.804473 0.000000 3.675534 2.799456 2.443674 1.399671 2.416715 0.000000 4.177920 2.433762 2.825607 2.421733 1.396468 1.389941 0.000000 2.861456 1.411535 2.468389 3.737276 2.421907 4.209984 3.703403 0.000000 2.769753 3.704632 2.422684 1.401990 4.206463 2.432286 3.703930 4.890291 0.000000 4.856997 2.446684 3.739281 4.209371 1.404898 3.701115 2.429488 2.778790 5.611361 0.000000 1.352440 3.639790 2.334166 2.725656 4.791596 4.125304 4.972091 4.213707 2.358621 6.054234 0.000000 2.409723 4.196441 2.784245 2.418892 5.050967 3.698651 4.840613 5.099446 1.385522 6.424614 1.376862 0.000000 4.257632 2.451273 3.748828 4.877537 2.803063 5.052314 4.199482 1.396358 6.136220 2.406235 5.609704 6.460495 0.000000 5.082472 2.830661 4.243073 5.066797 2.433266 4.849933 3.706713 2.411808 6.437705 1.392961 6.396820 7.026790 1.388488 0.000000 2.420112 4.829199 3.675185 4.217112 6.104465 5.616595 6.419258 5.074411 3.734067 7.275861 1.492000 2.478841 6.439808 7.420513 0.000000 4.561288 3.887380 3.432834 2.167632 3.393960 1.088003 2.138388 5.297603 2.680726 4.566030 4.777343 4.061352 6.107354 5.805287 6.254706 0.000000 5.265411 3.428157 3.913217 3.398538 2.166249 2.138529 1.087818 4.585695 4.568961 2.677768 6.027899 5.796646 4.842934 4.066616 7.487762 2.438562 0.000000 2.566923 2.178746 2.726099 4.126997 3.421287 4.881659 4.603970 1.088584 5.058933 3.866723 3.859335 4.966982 2.132306 3.381449 4.431827 5.958361 5.556719 0.000000 3.857593 4.592180 3.417872 2.169506 4.852963 2.681410 4.066656 5.860787 1.087890 6.237372 3.346316 2.135386 7.043361 7.203628 4.610442 2.468664 4.742803 6.106646 0.000000 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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 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 -13.98617 -9.93843 -9.93461 -9.91568 -9.91259 -9.91085 -9.90775 -9.90573 -9.90458 -9.90348 -9.90108 -9.90049 -9.89848 -9.89549 -9.88092 -0.87698 -0.80240 -0.76183 -0.73800 -0.71329 -0.68175 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15967 0.83034 0.88264 0.73435 0.95607 1.15343 0.84446 -0.09075 0.27129 0.27826 1.17425 0.81367 0.75613 0.41836 0.93028 0.93469 0.78821 -0.13529 -0.13767 0.20955 1.17425 0.81363 0.76510 0.36973 0.93607 0.90759 0.78807 0.00757 0.24133 0.21728 1.17424 0.81381 0.76038 0.34814 0.94036 0.93823 0.78755 -0.14349 -0.29385 0.20463 1.17427 0.81376 0.76036 0.38166 0.94019 0.93581 0.77751 -0.20589 -0.24231 0.20001 1.17433 0.81396 0.74915 0.56783 0.93606 0.93865 0.76464 0.13988 0.14593 0.25016 1.17433 0.81393 0.75038 0.56657 0.94329 0.93716 0.75780 0.20895 0.10871 0.24658 1.17435 0.81396 0.75456 0.54525 0.94097 0.94474 0.73781 0.09605 0.17162 0.22286 1.17436 0.81394 0.75634 0.53649 0.93674 0.95409 0.73631 0.01906 0.17389 0.23222 1.17434 0.81397 0.75160 0.54699 0.92744 0.94233 0.76440 0.09418 0.17504 0.24998 1.17438 0.81401 0.77104 0.32976 0.88375 0.94513 0.75153 -0.05124 0.01514 0.20930 1.17429 0.81403 0.75208 0.50600 0.95177 0.93233 0.77811 0.19414 -0.01466 0.23873 1.17437 0.81408 0.75431 0.51683 0.92932 0.94396 0.75701 -0.01664 0.12392 0.24693 1.17437 0.81409 0.75589 0.51830 0.94864 0.92876 0.75150 0.14669 -0.03276 0.23970 1.17415 0.81426 0.72737 0.70717 0.92396 0.90760 0.92499 0.21171 0.20283 0.20307 0.51971 0.24395 0.51987 0.23724 0.51525 0.20406 0.52033 0.23258 0.52008 0.23655 0.51887 0.23073 0.52053 0.24442 0.52101 0.24497 0.51198 0.26111 0.51204 0.26102 0.50998 0.23563 -0.7321 1.5643 0.0008 1.7271 -69.8196 -78.3502 -91.9871 -1.6175 -0.0031 -0.0012 10.2327 1.7021 -11.9348 -1.6175 -0.0031 -0.0012 3.4239 17.7931 -0.0015 9.4470 1.5853 0.0003 -3.5781 -0.4183 0.0055 0.0007 -2696.9850 -1073.8649 -107.0634 -37.5691 -0.0366 -55.3724 -0.0027 0.0058 -0.0039 -632.2740 -561.5610 -235.0552 0.0055 0.0010 2.8295 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 0 182.15649999999994 AuxInfo=1/0/N:15,14,13,10,8,12,9,7,6,11,5,4,2,3,1/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:26N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;s5s6;s2;s4;s5;s1;s9s11;s8;s10s13;s11;s6;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.441416 0.000000 1.381648 1.460802 0.000000 2.472014 2.505164 1.441023 0.000000 3.751882 1.441714 2.503313 2.870801 0.000000 3.775560 2.876588 2.496733 1.444068 2.465386 0.000000 4.250874 2.496843 2.869424 2.457810 1.446803 1.382957 0.000000 2.861977 1.425926 2.518584 3.819943 2.474956 4.302094 3.795669 0.000000 2.837712 3.792392 2.451935 1.428472 4.298740 2.521337 3.776416 4.970449 0.000000 4.916129 2.474783 3.806545 4.300560 1.429764 3.771953 2.507617 2.834297 5.728391 0.000000 1.355612 3.685984 2.361100 2.812596 4.864062 4.255244 5.066683 4.217487 2.445463 6.134056 0.000000 2.438511 4.247727 2.786979 2.444901 5.115522 3.784838 4.902349 5.131500 1.397501 6.508498 1.433920 0.000000 4.263463 2.455754 3.799361 4.960727 2.845292 5.137955 4.292022 1.401609 6.223009 2.448725 5.619028 6.498966 0.000000 5.122040 2.846513 4.307168 5.156805 2.460486 4.925777 3.788238 2.453006 6.544477 1.400687 6.448160 7.094146 1.426644 0.000000 2.454254 4.892358 3.734279 4.327442 6.194484 5.769482 6.536359 5.084189 3.837878 7.366577 1.515024 2.563531 6.449372 7.477783 0.000000 4.658375 3.973409 3.480810 2.192508 3.464001 1.096899 2.158685 5.398985 2.752814 4.663850 4.906870 4.141460 6.209810 5.904234 6.407841 0.000000 5.347308 3.479636 3.965974 3.456259 2.192148 2.156450 1.096642 4.664111 4.673772 2.723908 6.143110 5.888790 4.916296 4.119554 7.622721 2.496240 0.000000 2.486338 2.163253 2.711747 4.143640 3.453117 4.923861 4.657487 1.093650 5.058833 3.927684 3.771250 4.915902 2.184581 3.456105 4.356535 6.002857 5.606928 0.000000 3.934195 4.685298 3.451389 2.186894 4.949436 2.760652 4.135976 5.949970 1.096484 6.361828 3.448749 2.173214 7.140195 7.318465 4.733409 2.537091 4.853194 6.116097 0.000000 5.885173 3.464914 4.682544 4.927041 2.182395 4.103945 2.725916 3.931059 6.341117 1.096772 7.040972 7.267781 3.446882 2.171937 8.338779 4.811413 2.481391 5.024393 6.832424 0.000000 3.414379 5.341795 3.881286 3.447299 6.192986 4.690414 5.893405 6.188896 2.175169 7.594156 2.191162 1.095134 7.567965 8.188308 2.769184 4.870589 6.834303 5.898781 2.523303 8.331501 0.000000 4.912443 3.448172 4.683779 5.938684 3.940886 6.209657 5.387633 2.167788 7.134330 3.437458 6.246252 7.267683 1.095615 2.187690 6.873880 7.288794 5.994082 2.524046 8.096774 4.347987 8.304863 0.000000 6.191681 3.942210 5.402891 6.225493 3.453562 5.897827 4.673464 3.441980 7.623891 2.168401 7.526692 8.189870 2.189480 1.095726 8.514702 6.825382 4.819377 4.361212 8.371830 2.504395 9.284001 2.515983 0.000000 3.196148 5.582443 4.391931 4.845062 6.842758 6.268931 7.107775 5.807981 4.198010 8.035020 2.175728 2.883343 7.161801 8.174927 1.106453 6.825703 8.176554 5.089664 4.979668 8.986546 2.825666 7.578692 9.210219 0.000000 3.196365 5.582725 4.392107 4.845101 6.843009 6.268987 7.107922 5.808362 4.197881 8.035330 2.175730 2.883128 7.162218 8.175304 1.106450 6.825689 8.176696 5.090068 4.979470 8.986835 2.825269 7.579148 9.210617 1.780065 0.000000 2.513729 4.788781 3.894839 4.798280 6.188310 6.198975 6.764260 4.666881 4.596197 7.211394 2.150798 3.464061 5.951785 7.117111 1.100741 6.967874 7.860808 3.777914 5.581951 8.245220 3.829588 6.223259 8.098198 1.794556 1.794570 0.000000 1.2180407 0.4596648 0.3344291 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= 169 169 169 169 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5892 LenP2D= 20336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.24D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.832941390439 -593.919485989730 -0.086544599291 -594.035294922082 -0.115808932352 -594.035493326249 -0.000198404167 -594.045125662438 -0.009632336189 -594.045646446077 -0.000520783639 -594.045667233004 -0.000020786927 -594.045671933957 -0.000004700953 -594.045697166614 -0.000025232657 -594.045697163528 0.000000003085 -594.045697298922 -0.000000135394 -594.045697337708 -0.000000038785 -594.045697349623 -0.000000011916 -594.045697349992 -0.000000000369 -594.045697350008 -0.000000000016 -594.045697350026 -0.000000000018 -594.045697350 16 5.920645776832e+02 -3.153173146722e+03 1.080575671918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88028955e-01 6.15437687e-01 3.28260733e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.005677127 -0.020249708 -0.000000050 0.020343259 -0.021197342 -0.000008810 -0.014663395 0.006848512 0.000026925 -0.011522468 0.007237504 0.000006313 0.009275385 -0.008250184 -0.000027188 0.032269379 0.021245295 -0.000023487 -0.024638383 0.034090971 0.000031020 0.001204104 -0.016765261 0.000011212 -0.017341308 0.010220442 0.000015267 0.017815076 -0.004476306 -0.000035349 0.011747864 -0.042104745 0.000010166 -0.007315978 0.033446758 -0.000026102 -0.014187857 -0.015930091 -0.000043956 0.016894075 0.016218359 0.000066908 -0.000862983 -0.010145656 0.000057469 -0.004520459 0.004493454 0.000002326 0.005541512 0.002550754 -0.000002586 -0.007363320 0.000956514 0.000004735 0.001511438 0.006838276 0.000000175 0.000866709 0.006292869 0.000000513 -0.006727909 -0.001175629 0.000008305 0.001432747 -0.006196112 0.000001613 0.006905672 -0.000536986 -0.000006122 -0.007133050 -0.000550771 0.004173851 -0.007197788 -0.000555540 -0.004239369 0.003344805 -0.002305377 -0.000003777 0.042104745 0.011819435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.061359009090 -594.061381842167 -0.000022833077 -594.061376613888 0.000005228280 -594.061383031988 -0.000006418100 -594.061383208339 -0.000000176352 -594.061383217970 -0.000000009631 -594.061383220408 -0.000000002438 -594.061383220716 -0.000000000308 -594.061383220727 -0.000000000011 -594.061383220717 0.000000000010 -594.061383221 10 5.909810703930e+02 -3.123226533709e+03 1.066260328411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -13.992334 -9.947383 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0.91568 0.74889 0.14124 -0.02741 0.24533 1.17419 0.81429 0.72548 0.72148 0.91851 0.89597 0.92012 0.21322 0.19683 0.20793 0.51510 0.25414 0.51550 0.24817 0.51099 0.20296 0.51541 0.24168 0.51604 0.24522 0.51443 0.25018 0.51603 0.25474 0.51611 0.25640 0.50697 0.26511 0.50697 0.26511 0.50728 0.24130 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 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 -0.044419 0.242980 -0.246266 0.468608 0.427822 -0.442855 -0.474682 -0.390281 -0.319516 -0.428945 0.148760 -0.306907 -0.239986 -0.240441 -0.788010 0.230756 0.236330 0.286055 0.242902 0.238736 0.235385 0.229230 0.227489 0.227924 0.227912 0.251421 0.00000 -3.34459450e-01 5.64440648e-01 6.14333461e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8501 1.4347 0.0002 1.6676 -69.3157 -77.6532 -93.0131 -0.8602 -0.0013 0.0002 10.6783 2.3408 -13.0191 -0.8602 -0.0013 0.0002 1.0235 16.5048 -0.0132 7.5564 -1.3815 -0.0023 -3.7322 -1.3016 -0.0039 0.0007 -2732.2112 -1129.5083 -109.3688 -27.9248 0.0347 -57.2011 0.0062 0.0513 -0.0029 -643.6187 -576.9821 -248.2178 -0.0007 0.0116 2.3794 0 -594.0613832 3.513E-9 1.867E-4 7.9390685,1.740302,-9.6793705,-0.6395106,-0.0009451,0.0001674 C01 [X(C14H11N1)] -0.3344595 0.5644406 0.0000614 @ -0.000450778 -0.000282051 -0.000002838 -0.000102244 0.000400929 -0.000000587 0.000284275 0.000615653 0.000003989 0.000341196 -0.000858344 -0.000001575 -0.000407101 -0.000287551 -0.000001305 -0.000275955 0.000220626 -0.000001431 0.000259514 0.000043697 0.000003167 0.000082829 -0.000189639 -0.000000410 -0.000134363 0.000075260 0.000002193 0.000121647 0.000133932 -0.000002549 0.000443720 -0.000038635 0.000002388 -0.000167832 0.000245732 -0.000000178 -0.000169683 -0.000072273 -0.000003637 -0.000001196 0.000118573 0.000004502 0.000048351 0.000140144 -0.000000785 0.000003512 -0.000032055 -0.000000653 -0.000037371 -0.000047585 -0.000000042 -0.000009270 -0.000008733 0.000001216 0.000036672 -0.000001523 -0.000000465 0.000000360 -0.000081059 -0.000000080 0.000062076 -0.000050201 -0.000001001 0.000071241 0.000062136 0.000000431 -0.000035521 -0.000082773 -0.000000334 0.000065240 0.000000585 0.000008433 0.000064927 -0.000000069 -0.000008527 -0.000094245 -0.000024774 0.000000079 182.15649999999994 AuxInfo=1/0/N:15,14,13,10,8,12,9,7,6,11,5,4,2,3,1/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:26N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;s5s6;s2;s4;s5;s1;s9s11;s8;s10s13;s11;s6;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000069066 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,14,13,10,8,12,9,7,6,11,5,4,2,3,1/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:26N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;s5s6;s2;s4;s5;s1;s9s11;s8;s10s13;s11;s6;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21308.inp" -scrdir="/scratch/" chk=000069066-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 000069066 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 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 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 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 (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| 0.000881 0.000194 0.002705 0.000941 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.834743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.9237465126 172 404 172 51 51 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 26 26 26 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 0 182.15649999999994 AuxInfo=1/0/N:15,14,13,10,8,12,9,7,6,11,5,4,2,3,1/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:26N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;s5s6;s2;s4;s5;s1;s9s11;s8;s10s13;s11;s6;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.441415 0.000000 1.381647 1.460801 0.000000 2.472013 2.505164 1.441023 0.000000 3.751881 1.441714 2.503313 2.870801 0.000000 3.775560 2.876588 2.496733 1.444068 2.465386 0.000000 4.250873 2.496843 2.869423 2.457810 1.446803 1.382957 0.000000 2.861976 1.425926 2.518583 3.819942 2.474955 4.302093 3.795668 0.000000 2.837712 3.792392 2.451936 1.428472 4.298740 2.521337 3.776416 4.970449 0.000000 4.916129 2.474784 3.806544 4.300560 1.429764 3.771952 2.507617 2.834297 5.728392 0.000000 1.355612 3.685984 2.361100 2.812595 4.864062 4.255244 5.066682 4.217486 2.445463 6.134057 0.000000 2.438511 4.247727 2.786980 2.444901 5.115523 3.784838 4.902349 5.131500 1.397502 6.508499 1.433920 0.000000 4.263463 2.455754 3.799361 4.960727 2.845292 5.137956 4.292022 1.401609 6.223010 2.448726 5.619028 6.498967 0.000000 5.122040 2.846514 4.307168 5.156805 2.460486 4.925777 3.788238 2.453007 6.544478 1.400688 6.448160 7.094147 1.426645 0.000000 2.454254 4.892358 3.734279 4.327441 6.194484 5.769482 6.536359 5.084189 3.837878 7.366577 1.515024 2.563531 6.449372 7.477784 0.000000 4.658375 3.973409 3.480811 2.192509 3.464001 1.096899 2.158685 5.398985 2.752815 4.663850 4.906870 4.141461 6.209811 5.904234 6.407842 0.000000 5.347308 3.479637 3.965975 3.456259 2.192149 2.156450 1.096642 4.664111 4.673772 2.723908 6.143110 5.888791 4.916297 4.119555 7.622721 2.496240 0.000000 2.486338 2.163252 2.711747 4.143639 3.453116 4.923860 4.657486 1.093650 5.058833 3.927684 3.771251 4.915902 2.184580 3.456105 4.356536 6.002857 5.606928 0.000000 3.934195 4.685298 3.451389 2.186894 4.949436 2.760653 4.135976 5.949970 1.096483 6.361828 3.448748 2.173214 7.140196 7.318466 4.733409 2.537091 4.853194 6.116097 0.000000 5.885173 3.464914 4.682544 4.927041 2.182395 4.103945 2.725916 3.931059 6.341117 1.096772 7.040972 7.267782 3.446882 2.171937 8.338779 4.811413 2.481392 5.024393 6.832424 0.000000 3.414379 5.341794 3.881286 3.447299 6.192986 4.690414 5.893405 6.188896 2.175169 7.594156 2.191163 1.095133 7.567966 8.188308 2.769184 4.870589 6.834303 5.898782 2.523302 8.331501 0.000000 4.912443 3.448172 4.683779 5.938684 3.940885 6.209657 5.387632 2.167788 7.134330 3.437459 6.246252 7.267683 1.095615 2.187690 6.873880 7.288794 5.994083 2.524046 8.096775 4.347987 8.304864 0.000000 6.191681 3.942211 5.402891 6.225493 3.453562 5.897828 4.673465 3.441981 7.623892 2.168401 7.526693 8.189870 2.189481 1.095726 8.514702 6.825382 4.819377 4.361212 8.371830 2.504395 9.284001 2.515983 0.000000 3.196147 5.582443 4.391931 4.845062 6.842758 6.268931 7.107774 5.807980 4.198010 8.035020 2.175729 2.883343 7.161801 8.174927 1.106452 6.825704 8.176554 5.089664 4.979668 8.986546 2.825666 7.578692 9.210219 0.000000 3.196365 5.582724 4.392107 4.845101 6.843008 6.268986 7.107922 5.808362 4.197882 8.035330 2.175730 2.883128 7.162218 8.175304 1.106450 6.825689 8.176695 5.090068 4.979469 8.986835 2.825270 7.579148 9.210617 1.780065 0.000000 2.513729 4.788781 3.894839 4.798280 6.188310 6.198975 6.764259 4.666881 4.596197 7.211394 2.150798 3.464061 5.951785 7.117112 1.100742 6.967875 7.860808 3.777914 5.581951 8.245220 3.829588 6.223259 8.098199 1.794555 1.794570 0.000000 C14H11N 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 0 182.15649999999994 AuxInfo=1/0/N:15,14,13,10,8,12,9,7,6,11,5,4,2,3,1/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:26N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;s5s6;s2;s4;s5;s1;s9s11;s8;s10s13;s11;s6;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2180408 0.4596648 0.3344291 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5892 LenP2D= 20336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.24D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.868733842139 -593.943806575290 -0.075072733150 -594.048705852674 -0.104899277384 -594.052520093870 -0.003814241197 -594.060784877710 -0.008264783840 -594.061425851482 -0.000640973772 -594.061453319492 -0.000027468010 -594.061458381426 -0.000005061934 -594.061429873525 0.000028507901 -594.061429651593 0.000000221932 -594.061430030489 -0.000000378896 -594.061430059697 -0.000000029208 -594.061430067045 -0.000000007349 -594.061430067327 -0.000000000281 -594.061430067367 -0.000000000040 -594.061430067363 0.000000000003 -594.061430067 16 5.909807621237e+02 -3.123225875087e+03 1.066259936383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281425. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.62D-15 1.23D-09 XBig12= 7.83D+02 1.79D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.62D-15 1.23D-09 XBig12= 1.16D+02 1.79D+00. 78 vectors produced by pass 2 Test12= 7.62D-15 1.23D-09 XBig12= 9.71D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 7.62D-15 1.23D-09 XBig12= 3.73D-04 1.68D-03. 60 vectors produced by pass 4 Test12= 7.62D-15 1.23D-09 XBig12= 5.38D-08 2.01D-05. 11 vectors produced by pass 5 Test12= 7.62D-15 1.23D-09 XBig12= 4.01D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 7.62D-15 1.23D-09 XBig12= 2.09D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.237 -7.941 175.026 -0.007 0.000 64.580 532.379 -24.390 386.698 -0.016 0.002 98.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1286.900S Sat Jun 3 15:00:24 2017 -13.99233 -9.94739 -9.94286 -9.92284 -9.92238 -9.91879 -9.91470 -9.91364 -9.91208 -9.91119 -9.90754 -9.90642 -9.90506 -9.89926 -9.88975 -0.86565 -0.78997 -0.75341 -0.72598 -0.70641 -0.67403 -0.66457 -0.63160 -0.58223 -0.56013 -0.55403 -0.53195 -0.48808 -0.46934 -0.45276 -0.43127 -0.42209 -0.40327 -0.38624 -0.38477 -0.37864 -0.36622 -0.35879 -0.35854 -0.35086 -0.33255 -0.32592 -0.32206 -0.30136 -0.29416 -0.28814 -0.26459 -0.24256 -0.21293 -0.20103 -0.19693 -0.07780 -0.07006 -0.03422 -0.01104 0.02487 0.07986 0.09686 0.10087 0.10852 0.11296 0.12487 0.13025 0.13666 0.14492 0.14692 0.15669 0.15928 0.17665 0.18586 0.19160 0.20373 0.20964 0.21414 0.22904 0.24000 0.24775 0.25045 0.25917 0.26468 0.26971 0.28452 0.28542 0.29117 0.30634 0.32524 0.32562 0.32888 0.33519 0.33790 0.34261 0.34753 0.35803 0.36589 0.37132 0.37283 0.37922 0.38159 0.38744 0.39677 0.40218 0.40259 0.40759 0.42253 0.42931 0.43630 0.45537 0.46123 0.47083 0.48147 0.48563 0.50496 0.51783 0.55170 0.56043 0.57981 0.58915 0.60264 0.60408 0.62929 0.65388 0.67341 0.69158 0.69530 0.71093 0.73874 0.75328 0.78331 0.79799 0.82894 0.84699 0.88469 0.92113 0.92924 0.94781 0.96442 0.97489 0.99850 1.00084 1.01685 1.02460 1.04491 1.06512 1.11956 1.13185 1.14576 1.16943 1.19365 1.21648 1.23939 1.25718 1.28098 1.32146 1.39109 1.42449 1.47255 1.47977 22.26527 22.45688 22.47982 22.53966 22.58051 22.58746 22.62158 22.64147 22.67541 22.69320 22.73744 22.76008 22.77102 22.79710 31.55957 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 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 -0.044316 0.242998 -0.246467 0.468705 0.427773 -0.442861 -0.474626 -0.390336 -0.319553 -0.428925 0.148640 -0.306824 -0.239988 -0.240415 -0.788012 0.230767 0.236337 0.286068 0.242915 0.238737 0.235376 0.229242 0.227490 0.227929 0.227916 0.251427 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 N C C C C C C C C C C C C C C -0.044316 0.242998 -0.246467 0.468705 0.427773 -0.212094 -0.238289 -0.104268 -0.076637 -0.190188 0.148640 -0.071448 -0.010746 -0.012925 -0.080740 0.00000 -3.13544815e-01 5.76272675e-01 6.10518921e-05 2.57236548e+02 -7.94130735e+00 1.75026064e+02 -7.15685242e-03 2.33203765e-04 6.45802266e+01 0.0004 0.0008 0.0009 5.3988 9.3237 15.4571 59.1307 89.6486 102.5953 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 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 59.1232 89.6485 102.5928 180.0755 181.4730 245.2188 294.8221 330.8431 398.4559 418.5185 431.7734 447.0699 484.3792 511.6174 522.6973 573.4924 620.8962 623.7056 680.3743 703.1622 738.0282 760.3281 764.2500 816.2541 827.0695 865.3528 866.1719 883.4857 899.3669 967.3608 977.8232 979.6722 988.1974 1006.8830 1023.0634 1045.3780 1052.0135 1085.9924 1139.7960 1155.8024 1170.0227 1222.7522 1232.1383 1235.8418 1258.2908 1293.6384 1333.0489 1374.8668 1390.0215 1407.3129 1418.4430 1420.0144 1448.7407 1461.5231 1468.2735 1500.4675 1508.4342 1557.9037 1594.5115 1613.4466 1628.3667 2980.8848 3057.6454 3115.1427 3116.5106 3119.9957 3124.6831 3135.0803 3140.8222 3152.6664 3154.5357 3171.0095 1.0508 3.3464 4.5464 3.8026 3.8593 4.7284 3.6592 3.3313 6.1266 3.3155 3.4029 5.3942 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