Gaussian 09 GINC-KIMIK2069 CBGUSER 000263955 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:12,11,8,7,10,13,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s2s3;s4;s5;s6;s2s10;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4520.inp" -scrdir="/scratch/" chk=000263955.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 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 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 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 2 9 13 4 5 9 6 10 7 11 8 12 8 14 15 16 13 17 18 19 20 21 22 23 24 1.2452 1.3601 1.418 1.4211 1.4401 1.4261 1.4379 1.4297 1.3778 1.4935 1.3778 1.4941 1.42 1.0907 1.089 1.0949 1.3676 1.0932 1.0982 1.1004 1.1004 1.0997 1.0992 1.0996 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 3 4 4 13 5 5 5 18 18 19 6 6 6 21 21 22 2 2 10 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 11 11 11 12 12 12 12 12 12 13 13 13 9 13 13 5 9 9 6 10 10 7 11 11 8 12 12 8 14 14 7 15 15 3 16 16 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 121.9828 118.8949 119.1223 119.6128 119.0237 121.3635 119.7632 117.7543 122.4825 119.0249 120.3708 120.6042 119.245 120.291 120.464 121.3959 120.5232 118.0809 120.9582 120.8111 118.2307 121.9686 117.2848 120.7466 121.3973 119.3778 119.2249 112.5755 111.4222 111.4227 106.7809 106.7802 107.5565 111.5293 112.4422 111.5395 106.5848 107.853 106.5827 120.7337 115.6484 123.6179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 13 13 1 1 9 9 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 4 8 8 8 5 5 14 14 4 4 17 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 3 16 3 16 10 24 10 24 6 10 6 10 7 11 7 11 2 16 2 16 8 12 8 12 13 17 13 17 8 14 8 14 18 19 20 18 19 20 7 15 7 15 21 22 23 21 22 23 6 15 6 15 2 24 2 24 -179.9974 0.0021 0.001 -179.9995 179.9985 -0.0027 0.0 179.9989 -0.0021 179.9988 179.9997 0.0006 0.0012 -179.9968 179.9994 0.0014 -0.0013 179.9993 -179.9995 0.001 0.0002 179.9973 179.9992 -0.0037 0.0004 179.9981 -179.9987 -0.001 0.0015 -179.9972 179.9995 0.0007 179.9957 -60.0708 60.0627 -0.0023 119.9312 -119.9353 0.0026 179.9966 -179.9945 -0.0005 60.4248 -179.9102 -60.2408 -119.5781 0.0869 119.7563 -0.0035 -179.9976 179.9953 0.0011 -0.0007 -179.9995 -179.9984 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4796 LenP2D= 16895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.25D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00844 0.00852 0.01475 0.01527 0.01660 0.01667 0.01701 0.01793 0.01838 0.01904 0.01969 0.02021 0.02060 0.02076 0.02121 0.02217 0.02239 0.07156 0.07160 0.07259 0.07259 0.15480 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16046 0.16120 0.16474 0.20818 0.22479 0.22494 0.24401 0.24544 0.24973 0.25000 0.25039 0.25154 0.33034 0.33442 0.33512 0.33638 0.33680 0.33721 0.33776 0.33847 0.34060 0.34307 0.34454 0.34598 0.34735 0.34938 0.37918 0.38282 0.39392 0.40623 0.41800 0.42881 0.47739 0.48955 0.50158 0.52022 0.57788 RFO step: Lambda=-6.87160701D-06. 1 2 0.00073467 0.00000079 0.00000067 0.00000040 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 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 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 2.51910 2.60418 2.67007 2.74291 2.73381 2.68675 2.71746 2.71475 2.64516 2.86597 2.64924 2.86902 2.69930 2.07214 2.07146 2.05970 2.61043 2.06656 2.08370 2.09212 2.09211 2.09159 2.08356 2.09158 2.06063 2.12687 2.08026 2.07606 2.09479 2.07927 2.10912 2.10530 2.03790 2.13999 2.05439 2.11589 2.11291 2.05762 2.11559 2.10998 2.13181 2.07710 2.07427 2.12246 2.08363 2.07710 2.13480 1.98674 2.16164 2.12705 2.09968 2.05645 1.93110 1.95038 1.95038 1.88025 1.88025 1.86804 1.95059 1.93111 1.95065 1.87893 1.87015 1.87893 2.11129 1.98069 2.19120 3.14158 -0.00001 -0.00002 3.14158 -3.14157 0.00002 0.00003 -3.14157 0.00002 -3.14155 -3.14158 0.00003 -0.00001 3.14158 3.14159 -0.00001 -0.00001 3.14158 3.14157 -0.00002 -0.00002 -3.14155 3.14156 0.00003 -0.00002 3.14155 3.14159 -0.00002 -0.00001 3.14159 3.14159 0.00000 3.14158 -1.04643 1.04640 -0.00001 2.09516 -2.09519 0.00000 3.14158 3.14153 -0.00008 1.04821 -3.14133 -1.04765 -2.09332 0.00033 2.09401 0.00002 -3.14157 -3.14158 0.00002 -0.00001 3.14158 -3.14158 0.00001 0.00086 -0.00075 -0.00069 -0.00029 -0.00020 0.00036 0.00012 -0.00011 -0.00036 -0.00019 -0.00036 -0.00019 0.00016 -0.00010 -0.00012 -0.00005 0.00012 -0.00005 -0.00006 -0.00004 -0.00004 -0.00004 -0.00006 -0.00004 -0.00005 -0.00018 -0.00018 0.00036 0.00001 -0.00019 0.00018 -0.00015 0.00017 -0.00001 0.00019 -0.00025 0.00006 0.00015 -0.00011 -0.00004 -0.00012 0.00010 0.00002 -0.00008 0.00007 0.00001 -0.00010 0.00034 -0.00023 -0.00022 -0.00007 0.00029 0.00025 0.00000 0.00000 -0.00014 -0.00014 0.00001 0.00004 0.00017 0.00004 -0.00014 0.00001 -0.00014 -0.00002 0.00036 -0.00035 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 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00253 -0.00048 -0.00156 0.00027 -0.00025 -0.00019 -0.00038 -0.00030 0.00006 -0.00009 0.00007 -0.00002 -0.00063 -0.00006 -0.00008 -0.00002 0.00019 0.00004 -0.00021 -0.00018 -0.00018 -0.00019 -0.00021 -0.00019 -0.00010 -0.00104 -0.00046 0.00150 -0.00015 -0.00010 0.00025 -0.00015 0.00013 0.00002 0.00018 0.00001 -0.00019 0.00020 0.00020 -0.00040 -0.00005 -0.00011 0.00017 -0.00003 -0.00021 0.00025 -0.00083 -0.00015 0.00097 0.00001 0.00002 -0.00003 0.00003 -0.00025 -0.00025 0.00023 0.00023 0.00004 -0.00029 0.00015 -0.00029 0.00020 0.00006 0.00021 -0.00071 0.00053 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00015 0.00001 0.00015 -0.00014 0.00000 -0.00001 0.00001 0.00001 -0.00025 -0.00009 0.00008 -0.00027 -0.00010 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00118 -0.00089 -0.00063 -0.00039 0.00095 0.00056 0.00003 -0.00074 -0.00044 -0.00066 -0.00050 0.00084 -0.00021 -0.00026 -0.00015 0.00017 -0.00018 -0.00001 0.00005 0.00005 0.00006 -0.00001 0.00007 -0.00008 -0.00010 -0.00038 0.00049 0.00016 -0.00064 0.00048 -0.00058 0.00083 -0.00025 0.00061 -0.00102 0.00041 0.00055 -0.00061 0.00006 -0.00048 0.00049 -0.00002 -0.00026 0.00041 -0.00016 -0.00008 0.00207 -0.00198 -0.00087 -0.00069 0.00156 0.00140 0.00020 0.00020 -0.00100 -0.00100 0.00006 0.00059 0.00063 0.00055 -0.00112 0.00034 -0.00112 0.00027 0.00200 -0.00227 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00017 0.00018 0.00000 -0.00017 0.00018 0.00000 0.00001 0.00003 0.00004 0.00058 -0.00003 -0.00065 0.00055 -0.00005 -0.00067 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00261 -0.00166 -0.00245 -0.00036 -0.00064 0.00077 0.00018 -0.00027 -0.00067 -0.00052 -0.00059 -0.00051 0.00021 -0.00027 -0.00034 -0.00017 0.00036 -0.00014 -0.00022 -0.00013 -0.00013 -0.00013 -0.00022 -0.00012 -0.00018 -0.00114 -0.00085 0.00199 0.00000 -0.00074 0.00073 -0.00073 0.00096 -0.00023 0.00079 -0.00101 0.00022 0.00076 -0.00041 -0.00034 -0.00053 0.00038 0.00015 -0.00029 0.00020 0.00009 -0.00091 0.00192 -0.00101 -0.00086 -0.00067 0.00153 0.00143 -0.00005 -0.00005 -0.00076 -0.00077 0.00010 0.00030 0.00077 0.00026 -0.00092 0.00039 -0.00091 -0.00044 0.00253 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00004 0.00005 0.00033 -0.00011 -0.00057 0.00028 -0.00015 -0.00061 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 2.52171 2.60253 2.66762 2.74254 2.73317 2.68751 2.71764 2.71448 2.64449 2.86545 2.64865 2.86850 2.69951 2.07187 2.07113 2.05953 2.61080 2.06642 2.08348 2.09198 2.09198 2.09146 2.08335 2.09145 2.06045 2.12572 2.07942 2.07805 2.09480 2.07854 2.10985 2.10457 2.03886 2.13976 2.05518 2.11488 2.11313 2.05837 2.11518 2.10964 2.13128 2.07748 2.07442 2.12217 2.08383 2.07719 2.13390 1.98866 2.16063 2.12619 2.09901 2.05798 1.93253 1.95034 1.95034 1.87949 1.87949 1.86813 1.95089 1.93188 1.95091 1.87801 1.87055 1.87801 2.11085 1.98322 2.18912 3.14158 -0.00001 -0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14158 0.00001 -3.14158 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14157 3.14159 0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 3.14159 -1.04645 1.04644 0.00000 2.09514 -2.09515 -0.00001 3.14158 3.14157 -0.00003 1.04854 -3.14144 -1.04822 -2.09303 0.00017 2.09340 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000864 0.000174 0.002784 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.662872e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 2 9 13 4 5 9 6 10 7 11 8 12 8 14 15 16 13 17 18 19 20 21 22 23 24 1.333 1.3781 1.4129 1.4515 1.4467 1.4218 1.438 1.4366 1.3998 1.5166 1.4019 1.5182 1.4284 1.0965 1.0962 1.0899 1.3814 1.0936 1.1026 1.1071 1.1071 1.1068 1.1026 1.1068 1.0904 -DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 1 1 9 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 3 4 4 13 5 5 5 18 18 19 6 6 6 21 21 22 2 2 10 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 11 11 11 12 12 12 12 12 12 13 13 13 9 13 13 5 9 9 6 10 10 7 11 11 8 12 12 8 14 14 7 15 15 3 16 16 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 121.8606 119.1902 118.9493 120.0229 119.1337 120.8435 120.6248 116.7628 122.6123 117.7078 121.2313 121.0608 117.8928 121.2145 120.8928 122.1439 119.0092 118.847 121.6078 119.3831 119.0091 122.3153 113.8317 123.853 121.8711 120.3029 117.826 110.6438 111.7488 111.7487 107.7306 107.7306 107.0307 111.7606 110.6443 111.764 107.6547 107.1519 107.6546 120.9678 113.4854 125.5467 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003 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 1 1 13 13 1 1 9 9 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 4 8 8 8 5 5 14 14 4 4 17 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 9 9 9 9 13 13 13 13 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 3 16 3 16 10 24 10 24 6 10 6 10 7 11 7 11 2 16 2 16 8 12 8 12 13 17 13 17 8 14 8 14 18 19 20 18 19 20 7 15 7 15 21 22 23 21 22 23 6 15 6 15 2 24 2 179.9993 -0.0005 -0.0009 179.9992 -179.9987 0.0013 0.0016 -179.9984 0.0013 -179.9978 -179.9991 0.0019 -0.0006 179.9993 179.9998 -0.0003 -0.0008 179.999 179.9988 -0.0014 -0.0009 -179.9974 179.9981 0.0016 -0.0012 179.9978 179.9997 -0.0013 -0.0004 179.9997 179.9997 -0.0002 179.9993 -59.9559 59.9545 -0.0008 120.044 -120.0456 -0.0002 179.9991 179.9963 -0.0044 60.0582 -179.9849 -60.0259 -119.9382 0.0187 119.9777 0.0009 -179.9984 -179.9993 0.0014 -0.0005 179.9995 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:12,11,8,7,10,13,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s2s3;s4;s5;s6;s2s10;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.245213 0.000000 3.582439 2.436717 0.000000 4.081851 2.837068 1.421055 0.000000 4.778099 3.750540 1.440117 2.473018 0.000000 5.519701 4.274798 2.472975 1.437891 2.846464 0.000000 5.988436 4.865119 2.428477 2.810952 1.377753 2.434628 0.000000 6.301580 5.079482 2.816610 2.429307 2.439848 1.377783 1.419972 0.000000 2.279151 1.360101 1.426111 2.453501 2.499112 3.770507 3.741057 4.242448 0.000000 3.538913 2.421344 2.440450 1.429730 3.764042 2.513913 4.239791 3.753291 2.778821 0.000000 5.047255 4.297871 2.545477 3.842617 1.493520 4.339915 2.494790 3.810477 2.938329 4.985629 0.000000 6.411801 5.204188 3.842071 2.543063 4.340527 1.494117 3.806603 2.493601 4.996444 2.960533 5.833913 0.000000 2.295116 1.417969 2.805402 2.439597 4.245520 3.762897 5.059689 4.868805 2.395349 1.367570 5.163802 4.328061 0.000000 6.917172 5.846432 3.428433 3.901144 2.148107 3.402501 1.090732 2.159658 4.641146 5.330304 2.714211 4.652870 6.129840 0.000000 7.378872 6.150383 3.905018 3.428555 3.405554 2.149701 2.159889 1.088989 5.331037 4.656621 4.654418 2.716065 5.854702 2.448518 0.000000 2.522925 2.100937 2.197520 3.453309 2.750587 4.665501 4.118565 4.906474 1.094883 3.873177 2.585836 5.982114 3.377156 4.842069 5.973651 0.000000 4.419282 3.408339 3.433637 2.184620 4.651325 2.750555 4.893715 4.117838 3.871795 1.093160 5.965588 2.597351 2.127218 5.963862 4.846487 4.965898 0.000000 6.143582 5.386362 3.475453 4.639510 2.167034 4.861238 2.622179 4.040918 4.026301 5.894005 1.098217 6.326362 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0.000000 6.555269 5.261741 3.908482 2.575998 4.426004 1.518218 3.864230 2.540857 5.053233 3.000376 5.942359 0.000000 2.368680 1.412941 2.822247 2.463258 4.268833 3.786144 5.082520 4.895741 2.404258 1.381382 5.209482 4.381629 0.000000 7.011869 5.868969 3.434841 3.920003 2.156472 3.448106 1.096529 2.180392 4.643475 5.354999 2.735248 4.720894 6.154994 0.000000 7.496482 6.181904 3.929110 3.432293 3.451323 2.162164 2.181876 1.096170 5.350638 4.674540 4.721376 2.741389 5.883997 2.489039 0.000000 2.525745 2.073852 2.221688 3.493628 2.791042 4.722388 4.176418 4.960546 1.089945 3.877118 2.656541 6.059484 3.354103 4.898162 6.038673 0.000000 4.492307 3.406631 3.463861 2.201151 4.700164 2.776277 4.935822 4.163327 3.883561 1.093576 6.035446 2.653219 2.124718 6.015292 4.891275 4.968334 0.000000 6.237291 5.425866 3.492730 4.676966 2.166815 4.912782 2.632873 4.060358 4.047807 5.928872 1.102648 6.399481 6.229154 2.361589 4.714707 3.748651 6.863403 0.000000 4.893200 4.258499 2.912010 4.279211 2.184047 4.947547 3.278282 4.521779 2.958188 5.262438 1.107100 6.442713 5.255430 3.508319 5.404307 2.454343 6.289455 1.784667 0.000000 4.893177 4.258487 2.912000 4.279211 2.184047 4.947548 3.278291 4.521783 2.958164 5.262449 1.107099 6.442734 5.255438 3.508335 5.404305 2.454295 6.289479 1.784667 1.780252 0.000000 6.549684 5.314625 4.278221 2.907983 4.949000 2.185403 4.518697 3.279024 5.279553 2.996650 6.442625 1.106822 4.309716 5.402742 3.513127 6.314066 2.457905 6.965069 6.778895 7.008947 0.000000 7.588590 6.277109 4.678363 3.485545 4.914579 2.168181 4.059440 2.632314 5.936492 4.084529 6.399650 1.102575 5.465051 4.715946 2.366728 6.887037 3.746358 6.687360 6.965601 6.965549 1.783520 0.000000 6.549349 5.314322 4.278156 2.907820 4.949107 2.185440 4.518935 3.279282 5.279386 2.996249 6.442746 1.106815 4.309313 5.403058 3.513485 6.313937 2.457370 6.965269 7.008960 6.779050 1.781190 1.783513 0.000000 2.502995 2.100826 3.908126 3.483492 5.353806 4.717846 6.165037 5.908986 3.345039 2.201981 6.240182 5.084772 1.090440 7.241510 6.858117 4.172275 2.527059 7.280343 6.226186 6.226201 4.884026 6.186885 4.883557 0.000000 1.1556640 0.7207414 0.4464053 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4784 LenP2D= 16785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.51D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.691062810359 -554.779914622017 -0.088851811658 -554.816641076758 -0.036726454741 -551.951538840394 2.865102236365 -554.610076781929 -2.658537941535 -554.918969608909 -0.308892826981 -554.956619019670 -0.037649410760 -554.967718144699 -0.011099125029 -554.968593901842 -0.000875757142 -554.968639419962 -0.000045518121 -554.968650924734 -0.000011504771 -554.968538843166 0.000112081567 -554.968536647944 0.000002195222 -554.968539175540 -0.000002527596 -554.968539137147 0.000000038394 -554.968539220633 -0.000000083486 -554.968539223012 -0.000000002379 -554.968539223147 -0.000000000135 -554.968539223166 -0.000000000019 -554.968539223156 0.000000000009 -554.968539223 20 5.529096791036e+02 -2.787363303977e+03 9.315485300693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58059147e+00 -4.02040550e-01 2.29010046e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.094694590 0.022584331 -0.000011595 -0.063710898 -0.025436604 0.000010772 0.008033823 0.010001673 -0.000001878 -0.011336401 -0.010417364 0.000007047 0.009314187 0.004697467 -0.000004021 0.009226572 -0.008768546 -0.000019888 -0.012334271 -0.003503490 0.000008079 -0.009382264 0.010090196 -0.000006798 -0.024808052 0.014018498 0.000001388 -0.009429432 -0.005118190 0.000003793 0.002713335 0.010506545 0.000000366 -0.004588242 -0.010692910 0.000006494 0.002289760 -0.006759726 -0.000002725 -0.000821376 0.004157581 0.000000613 -0.003755769 -0.003264652 0.000000623 0.005189703 -0.005942614 0.000000293 0.001944814 -0.000481374 0.000000681 -0.003843682 -0.000255475 0.000001271 0.003605762 0.001894943 0.002836716 0.003607338 0.001893907 -0.002839810 0.002451101 -0.003592961 0.002880207 -0.002670926 0.002266892 0.000000501 0.002454281 -0.003586055 -0.002872574 0.001156046 0.005707929 0.000000445 0.094694590 0.015236435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.980007143602 -554.980074999222 -0.000067855619 -554.979968452845 0.000106546377 -554.980096776824 -0.000128323979 -554.980106531855 -0.000009755031 -554.980107457901 -0.000000926047 -554.980107524204 -0.000000066303 -554.980107528370 -0.000000004166 -554.980107528604 -0.000000000234 -554.980107528688 -0.000000000084 -554.980107528708 -0.000000000020 -554.980107528699 0.000000000010 -554.980107529 12 5.522456769461e+02 -2.768418812984e+03 9.225039724624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 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 -18.736487 -14.128548 -9.951703 -9.944955 -9.936718 -9.932314 -9.932048 -9.928840 -9.927950 -9.915053 -9.913212 -9.904765 -9.902158 -0.998903 -0.826234 -0.782995 -0.743548 -0.706604 -0.702019 -0.662977 -0.612534 -0.603682 -0.581928 -0.534135 -0.487174 -0.471282 -0.460098 -0.422133 -0.417476 -0.415851 -0.401589 -0.387266 -0.385108 -0.379756 -0.367694 -0.361761 -0.360756 -0.340485 -0.325804 -0.313661 -0.306531 -0.279588 -0.257226 -0.215162 -0.191539 -0.179155 -0.090588 -0.068367 -0.019517 0.017775 0.077031 0.081652 0.087927 0.106475 0.113257 0.115998 0.119387 0.130015 0.137507 0.140500 0.144695 0.158575 0.161208 0.165102 0.166813 0.176237 0.185157 0.230624 0.236704 0.241147 0.241942 0.247837 0.252900 0.266260 0.270774 0.282557 0.296869 0.307791 0.308524 0.327204 0.334993 0.340522 0.353539 0.354383 0.359758 0.366105 0.372587 0.391376 0.401569 0.405214 0.409412 0.427858 0.436001 0.439301 0.448424 0.454762 0.459595 0.501879 0.533763 0.559653 0.564092 0.568432 0.590398 0.607373 0.617580 0.631527 0.631869 0.684358 0.715693 0.728836 0.746856 0.816560 0.825261 0.836624 0.888399 0.896082 0.907984 0.927381 0.953763 0.970085 0.981726 0.990339 1.021611 1.051400 1.073163 1.077287 1.085514 1.105852 1.166670 1.174510 1.197191 1.207481 1.223017 1.300311 1.352477 1.389705 1.429957 1.459996 1.660563 22.278990 22.479546 22.565196 22.582603 22.610970 22.633299 22.635265 22.675744 22.704536 22.717843 22.795109 31.412991 41.540596 29.119512 22.046125 15.954120 15.952841 15.953111 15.952777 15.953916 15.955179 15.955189 15.954691 15.954682 15.955799 15.955796 2.329883 1.816614 1.765998 1.570178 1.750534 1.739699 1.389641 1.577525 1.592970 1.596955 1.394464 1.394783 1.419837 1.459291 1.487279 1.230840 1.315799 1.466689 1.001014 1.746228 0.941981 1.421586 1.519713 1.186645 1.211517 1.112335 1.496946 1.526363 1.158799 1.196093 1.304422 2.400859 1.935620 1.649261 1.676159 1.531333 1.687686 1.446017 1.227308 1.388548 1.107288 1.830148 1.935149 1.213964 1.035472 1.750020 1.212765 1.242103 1.299576 0.912025 0.945295 1.252048 1.373470 1.307368 1.260280 1.313689 1.349129 1.268946 1.477386 1.533935 1.284849 1.402909 2.137163 1.459761 1.635401 1.294189 1.528706 1.830657 2.226772 1.741995 1.488266 1.763166 2.362305 2.084037 1.900800 2.071822 2.919636 1.473542 1.810721 1.403173 2.377292 1.571343 1.983412 1.552329 2.749222 2.385010 2.380356 2.297552 1.677927 2.361071 2.411209 3.151810 2.029144 2.963551 2.582926 2.294533 2.553963 2.220676 2.307946 2.362764 2.407261 2.992613 2.765051 2.936360 2.692961 2.951892 2.955050 2.961703 2.936123 2.798881 2.516927 2.537605 2.607485 2.779160 2.783893 3.016452 3.014198 2.582914 2.769833 2.960108 2.703769 2.769939 2.865436 2.933158 3.731774 5.069498 57.410333 57.401714 57.408885 57.412705 57.404051 57.400462 57.391400 57.403051 57.394059 57.394460 57.383620 80.069334 105.847369 5.522456769461D+02 PT574.100S Tue Mar 6 05:09:20 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C H H H H H H H H H H H -0.321295 0.069256 0.210916 0.213012 0.364789 0.382193 -0.476328 -0.476197 -0.406983 -0.285043 -0.853524 -0.855654 -0.280809 0.239304 0.240379 0.293031 0.247180 0.242432 0.233524 0.233524 0.232450 0.242631 0.232361 0.278851 0.00000 -9.93231 -9.93205 -9.92884 -9.92795 -9.91505 -9.91321 -9.90476 -9.90216 -0.99890 -0.82623 -0.78299 -0.74355 -0.70660 -0.70202 -0.66298 -0.61253 -0.60368 -0.58193 -0.53414 -0.48717 -0.47128 -0.46010 -0.42213 -0.41748 -0.41585 -0.40159 -0.38727 -0.38511 -0.37976 -0.36769 -0.36176 -0.36076 -0.34049 -0.32580 -0.31366 -0.30653 -0.27959 -0.25723 -0.21516 -0.19154 -0.17916 -0.09059 -0.06837 -0.01952 0.01777 0.07703 0.08165 0.08793 0.10647 0.11326 0.11600 0.11939 0.13002 0.13751 0.14050 0.14470 0.15858 0.16121 0.16510 0.16681 0.17624 0.18516 0.23062 0.23670 0.24115 0.24194 0.24784 0.25290 0.26626 0.27077 0.28256 0.29687 0.30779 0.30852 0.32720 0.33499 0.34052 0.35354 0.35438 0.35976 0.36610 0.37259 0.39138 0.40157 0.40521 0.40941 0.42786 0.43600 0.43930 0.44842 0.45476 0.45960 0.50188 0.53376 0.55965 0.56409 0.56843 0.59040 0.60737 0.61758 0.63153 0.63187 0.68436 0.71569 0.72884 0.74686 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H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13274 0.85896 0.97823 0.97046 0.82640 1.32541 1.13514 0.21130 0.47297 0.43667 1.15943 0.83077 0.86791 0.65148 0.96720 1.02332 1.01154 0.02100 0.07587 0.35374 1.17433 0.81378 0.75059 0.48467 0.91277 0.92112 0.78141 -0.07461 -0.20295 0.22381 1.17431 0.81383 0.74865 0.46761 0.91894 0.90326 0.79481 -0.08103 -0.19026 0.22326 1.17438 0.81390 0.75420 0.41207 0.91692 0.89507 0.76701 -0.10429 -0.16742 0.21037 1.17439 0.81391 0.75555 0.40014 0.91023 0.90659 0.76019 -0.19240 -0.08172 0.20612 1.17440 0.81403 0.75375 0.55093 0.92918 0.92402 0.75627 0.10804 0.19017 0.25086 1.17439 0.81405 0.75221 0.54597 0.93582 0.91193 0.76517 0.17822 0.11599 0.25588 1.17428 0.81404 0.75040 0.54778 0.88211 0.90411 0.82879 0.09158 0.15981 0.22484 1.17435 0.81397 0.75153 0.56102 0.91989 0.95229 0.75622 -0.03900 0.15109 0.25162 1.17418 0.81430 0.72056 0.74728 0.93780 0.87152 0.92594 0.26528 0.15226 0.22141 1.17418 0.81430 0.72130 0.73928 0.93062 0.87911 0.92452 0.26948 0.16075 0.21978 1.17437 0.81410 0.76259 0.49231 0.97115 0.81357 0.81034 0.12636 0.08610 0.21686 0.51632 0.25011 0.51626 0.24987 0.51035 0.19604 0.51387 0.24143 0.51163 0.25048 0.50708 0.25862 0.50708 0.25862 0.50769 0.25960 0.51150 0.24984 0.50770 0.25961 0.50854 0.21016 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.348279 0.037729 0.215093 0.226622 0.327794 0.347004 -0.451650 -0.449618 -0.377734 -0.292975 -0.830527 -0.833310 -0.267754 0.233576 0.233869 0.293617 0.244699 0.237893 0.234299 0.234297 0.232710 0.238652 0.232695 0.281297 0.00000 -1.80943536e+00 -4.10702203e-01 2.32714251e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5991 -1.0439 0.0006 4.7161 -89.4407 -62.4704 -79.9814 -3.2977 -0.0001 -0.0019 -12.1432 14.8271 -2.6839 -3.2977 -0.0001 -0.0019 -93.8930 -3.0814 -0.0608 4.0593 -16.4088 -0.0130 8.7191 -0.1810 -0.0150 0.0005 -2088.3032 -1238.0312 -97.8977 -80.7308 0.0649 -38.8729 0.0494 0.0676 0.0544 -475.7882 -341.5187 -240.0158 0.0144 0.0200 0.2687 0 -554.9801075 2.118E-9 4.192E-4 -9.0281531,11.023592,-1.9954389,-2.4517726,-0.0000438,-0.0013853 C01 [X(C11H11N1O1)] -1.8094354 -0.4107022 0.0002327 @ 0.000837797 0.000212802 0.000000173 -0.002146882 -0.000536438 0.000000370 -0.000638759 0.000175589 -0.000000025 0.000580313 0.000128190 0.000000585 -0.000311445 -0.000345882 -0.000000077 -0.000351563 0.000279398 0.000001269 0.000298419 0.000482040 -0.000000459 0.000010460 -0.000569869 -0.000001960 0.001473905 -0.000392527 -0.000000103 -0.000022948 -0.000441295 0.000000496 -0.000033838 -0.000379870 0.000000136 0.000213871 0.000332654 0.000002131 0.000788603 0.001157340 -0.000000439 0.000039802 -0.000095534 -0.000000294 0.000107457 0.000057990 0.000000871 -0.000278568 0.000048483 0.000000152 -0.000163453 0.000084884 -0.000000423 0.000159582 0.000118008 -0.000000017 -0.000074722 0.000037450 -0.000009618 -0.000074770 0.000037598 0.000009481 -0.000116926 -0.000002579 -0.000001239 0.000072075 -0.000149343 0.000000695 -0.000116206 -0.000001148 -0.000001481 -0.000252202 -0.000237941 -0.000000225 162.12379999999996 AuxInfo=1/0/N:12,11,8,7,10,13,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s2s3;s4;s5;s6;s2s10;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000263955 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,11,8,7,10,13,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s2s3;s4;s5;s6;s2s10;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24304.inp" -scrdir="/scratch/" chk=000263955-Freq.chk nprocshared=4 mem=3GB #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 000263955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 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 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 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 (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| 0.002170 0.000429 0.004802 0.001375 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.440611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.6890788874 152 356 152 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,11,8,7,10,13,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s2s3;s4;s5;s6;s2s10;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.333048 0.000000 3.677247 2.452612 0.000000 4.199655 2.866965 1.451483 0.000000 4.864265 3.768704 1.446671 2.510166 0.000000 5.637672 4.304936 2.510230 1.438018 2.907906 0.000000 6.089870 4.888842 2.436241 2.823804 1.399758 2.470781 0.000000 6.413454 5.106223 2.833284 2.433001 2.475328 1.401917 1.428408 0.000000 2.369702 1.378075 1.421765 2.477420 2.494658 3.797331 3.747002 4.254636 0.000000 3.634367 2.431719 2.459368 1.436586 3.793736 2.521596 4.258496 3.771516 2.790859 0.000000 5.135135 4.339766 2.582276 3.908696 1.516608 4.424387 2.539688 3.866502 2.962933 5.041149 0.000000 6.555269 5.261742 3.908482 2.575998 4.426005 1.518219 3.864231 2.540857 5.053234 3.000376 5.942359 0.000000 2.368679 1.412941 2.822247 2.463258 4.268833 3.786144 5.082520 4.895740 2.404259 1.381382 5.209482 4.381629 0.000000 7.011869 5.868969 3.434841 3.920003 2.156472 3.448105 1.096529 2.180391 4.643475 5.354999 2.735248 4.720894 6.154994 0.000000 7.496482 6.181905 3.929110 3.432293 3.451324 2.162164 2.181876 1.096171 5.350638 4.674540 4.721376 2.741388 5.883998 2.489039 0.000000 2.525744 2.073851 2.221689 3.493628 2.791042 4.722388 4.176418 4.960546 1.089945 3.877118 2.656542 6.059485 3.354103 4.898162 6.038673 0.000000 4.492307 3.406632 3.463861 2.201152 4.700165 2.776277 4.935822 4.163327 3.883562 1.093576 6.035446 2.653218 2.124719 6.015292 4.891274 4.968335 0.000000 6.237290 5.425865 3.492729 4.676965 2.166814 4.912781 2.632872 4.060357 4.047806 5.928871 1.102648 6.399481 6.229154 2.361589 4.714707 3.748651 6.863403 0.000000 4.893200 4.258499 2.912010 4.279210 2.184047 4.947546 3.278281 4.521779 2.958188 5.262437 1.107100 6.442713 5.255430 3.508319 5.404306 2.454344 6.289455 1.784667 0.000000 4.893177 4.258486 2.912000 4.279210 2.184047 4.947547 3.278291 4.521783 2.958164 5.262449 1.107100 6.442735 5.255438 3.508336 5.404306 2.454295 6.289479 1.784667 1.780252 0.000000 6.549684 5.314626 4.278221 2.907984 4.949000 2.185403 4.518697 3.279024 5.279553 2.996650 6.442625 1.106822 4.309717 5.402742 3.513127 6.314066 2.457905 6.965068 6.778894 7.008947 0.000000 7.588590 6.277110 4.678363 3.485546 4.914580 2.168182 4.059441 2.632314 5.936493 4.084529 6.399650 1.102575 5.465051 4.715946 2.366728 6.887037 3.746358 6.687360 6.965602 6.965550 1.783520 0.000000 6.549349 5.314323 4.278156 2.907821 4.949108 2.185441 4.518936 3.279282 5.279387 2.996249 6.442746 1.106814 4.309313 5.403057 3.513484 6.313937 2.457370 6.965269 7.008960 6.779051 1.781190 1.783513 0.000000 2.502995 2.100826 3.908126 3.483492 5.353805 4.717845 6.165036 5.908985 3.345039 2.201980 6.240182 5.084772 1.090439 7.241510 6.858117 4.172274 2.527060 7.280342 6.226186 6.226201 4.884026 6.186885 4.883557 0.000000 C11H11NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,11,8,7,10,13,9,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6s7;s2s3;s4;s5;s6;s2s10;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1556641 0.7207414 0.4464054 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= 5050 NPrTT= 25957 LenC2= 4784 LenP2D= 16785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.51D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.712087579944 -554.773633936347 -0.061546356403 -554.725927230195 0.047706706152 -554.376167252530 0.349759977665 -554.376287432378 -0.000120179848 -553.778476942220 0.597810490158 -554.207830963173 -0.429354020953 -554.277597275958 -0.069766312785 -554.948035381664 -0.670438105706 -554.962548759300 -0.014513377636 -554.977467268858 -0.014918509557 -554.979943072777 -0.002475803919 -554.980010330980 -0.000067258203 -554.980039550621 -0.000029219641 -554.980041997107 -0.000002446486 -554.980042034231 -0.000000037124 -554.980042076427 -0.000000042196 -554.980042079592 -0.000000003165 -554.980042079811 -0.000000000219 -554.980042079820 -0.000000000009 -554.980042079814 0.000000000005 -554.980042080 21 5.522461174232e+02 -2.768419643194e+03 9.225044048041e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.50D-15 1.33D-09 XBig12= 1.08D+03 2.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.50D-15 1.33D-09 XBig12= 7.37D+02 6.59D+00. 72 vectors produced by pass 2 Test12= 6.50D-15 1.33D-09 XBig12= 5.03D+00 2.20D-01. 72 vectors produced by pass 3 Test12= 6.50D-15 1.33D-09 XBig12= 1.69D-03 5.96D-03. 52 vectors produced by pass 4 Test12= 6.50D-15 1.33D-09 XBig12= 2.15D-07 6.43D-05. 8 vectors produced by pass 5 Test12= 6.50D-15 1.33D-09 XBig12= 3.89D-11 8.37D-07. 1 vectors produced by pass 6 Test12= 6.50D-15 1.33D-09 XBig12= 3.36D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.290 -6.421 152.717 -0.011 -0.008 59.975 578.900 -39.753 305.665 -0.034 -0.016 92.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT966.700S Tue Mar 6 05:13:33 2018 -18.73648 -14.12854 -9.95169 -9.94495 -9.93671 -9.93230 -9.93203 -9.92883 -9.92794 -9.91504 -9.91320 -9.90476 -9.90215 -0.99890 -0.82622 -0.78299 -0.74355 -0.70660 -0.70202 -0.66297 -0.61253 -0.60368 -0.58192 -0.53413 -0.48717 -0.47127 -0.46009 -0.42213 -0.41748 -0.41584 -0.40159 -0.38726 -0.38510 -0.37975 -0.36769 -0.36176 -0.36075 -0.34048 -0.32579 -0.31366 -0.30653 -0.27958 -0.25723 -0.21516 -0.19154 -0.17915 -0.09058 -0.06837 -0.01951 0.01778 0.07705 0.08167 0.08797 0.10649 0.11326 0.11601 0.11939 0.13002 0.13752 0.14050 0.14471 0.15859 0.16122 0.16511 0.16683 0.17624 0.18519 0.23067 0.23672 0.24116 0.24200 0.24783 0.25290 0.26631 0.27084 0.28258 0.29694 0.30780 0.30867 0.32721 0.33497 0.34053 0.35354 0.35438 0.35980 0.36614 0.37262 0.39149 0.40165 0.40522 0.40943 0.42797 0.43596 0.43931 0.44842 0.45476 0.45963 0.50190 0.53378 0.55965 0.56410 0.56845 0.59038 0.60737 0.61758 0.63154 0.63185 0.68435 0.71571 0.72883 0.74682 0.81651 0.82527 0.83659 0.88840 0.89607 0.90799 0.92740 0.95378 0.97014 0.98172 0.99034 1.02164 1.05141 1.07317 1.07730 1.08551 1.10589 1.16673 1.17449 1.19722 1.20746 1.22298 1.30032 1.35248 1.38973 1.42996 1.46001 1.66058 22.27900 22.47956 22.56521 22.58261 22.61098 22.63331 22.63527 22.67576 22.70455 22.71785 22.79512 31.41299 41.54059 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.348294 0.037693 0.215254 0.226668 0.327916 0.346951 -0.451853 -0.449651 -0.377615 -0.293052 -0.830550 -0.833329 -0.267704 0.233601 0.233865 0.293584 0.244709 0.237889 0.234292 0.234290 0.232705 0.238660 0.232691 0.281279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.348294 0.037693 0.215254 0.226668 0.327916 0.346951 -0.218252 -0.215786 -0.084031 -0.048343 -0.124079 -0.129272 0.013576 0.00000 -1.83898148e+00 -2.47196088e-01 2.32388688e-04 2.04289631e+02 -6.42089250e+00 1.52716785e+02 -1.05049553e-02 -7.87784655e-03 5.99745843e+01 -13.0552 -0.0002 0.0005 0.0006 3.8918 11.9035 98.7372 123.4064 163.2444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 98.7330 123.4012 163.2440 172.3532 191.2924 220.8178 275.7554 284.1634 338.1998 394.1177 423.4837 442.6560 464.9634 509.2269 518.0050 544.8633 580.6091 653.6055 707.3399 713.5428 732.3982 767.5060 820.4753 834.5850 855.3311 922.4320 944.0140 948.0777 950.3185 1001.2355 1045.1365 1047.7019 1057.5451 1073.4403 1145.4832 1163.6731 1203.0413 1246.2783 1269.3936 1275.8809 1313.1433 1376.2895 1395.4694 1400.2174 1406.2461 1413.3451 1467.7010 1471.2936 1472.4618 1473.6596 1479.6318 1487.1767 1578.4064 1598.2299 1631.2150 2971.1532 2972.9611 3044.9499 3047.7150 3088.5157 3088.8173 3121.2092 3144.0898 3164.1449 3207.6752 3212.9631 4.9951 2.8064 2.6908 1.1099 1.1272 4.1629 4.7509 2.7963 3.2975 6.1583 3.0632 5.2341 4.7899 4.3360 3.1133 4.6821 3.2260 3.7559 5.8616 5.0616 5.6397 2.8210 1.5514 1.2824 1.5704 3.7852 1.9617 1.3383 1.3361 1.6474 1.5519 1.5436 3.0949 1.8835 1.5839 1.6479 3.1792 2.0821 1.9257 1.8295 3.3482 2.1425 1.3950 1.3482 3.1566 3.1276 2.8027 1.0449 1.0458 1.6538 1.7885 1.2614 6.3692 5.3814 6.6071 1.0380 1.0379 1.0973 1.0975 1.0979 1.0978 1.0877 1.0959 1.0896 1.0918 1.0973 0.0287 0.0252 0.0422 0.0194 0.0243 0.1196 0.2128 0.1330 0.2222 0.5636 0.3237 0.6043 0.6101 0.6625 0.4922 0.8190 0.6407 0.9453 1.7279 1.5184 1.7824 0.9791 0.6153 0.5263 0.6769 1.8976 1.0300 0.7087 0.7109 0.9730 0.9988 0.9983 2.0393 1.2787 1.2245 1.3147 2.7110 1.9054 1.8282 1.7547 3.4016 2.3911 1.6006 1.5573 3.6778 3.6809 3.5571 1.3327 1.3360 2.1160 2.3070 1.6437 9.3492 8.0988 10.3582 5.3987 5.4050 5.9943 6.0063 6.1706 6.1712 6.2433 6.3829 6.4276 6.6189 6.6739 3.0924 0.9441 0.8751 0.0021 1.1956 0.8642 8.5700 1.4366 0.8017 1.8248 6.0751 1.7202 4.0232 1.5179 1.8308 3.1592 0.0174 4.0648 5.4005 10.2547 2.9925 0.6050 16.7563 40.7207 51.2234 3.5739 2.5052 0.0807 0.0233 4.2504 4.7806 7.3242 16.9896 2.6383 6.9049 1.6793 97.4749 6.3704 20.2481 11.4991 15.7464 20.0774 9.0179 26.6604 35.0193 4.5612 21.6638 12.2005 17.9326 5.8416 1.6213 21.9440 13.6686 12.6378 37.5103 35.9595 26.3665 18.4811 19.2504 3.0316 31.3027 14.6745 27.8967 6.2394 0.5036 0.8482 8 7 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 0.33 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.12 0.00 0.00 -0.40 0.00 0.00 -0.19 0.03 0.07 -0.21 -0.03 -0.07 -0.21 0.17 -0.03 0.02 0.00 0.00 0.32 -0.17 0.03 0.02 0.00 0.00 -0.27 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.19 0.00 0.00 -0.25 0.00 0.00 0.08 0.00 0.00 0.21 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.13 0.15 0.10 -0.32 -0.15 -0.10 -0.32 0.03 -0.21 -0.39 0.00 0.00 -0.21 -0.03 0.21 -0.39 0.00 0.00 0.12 0.00 0.00 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