Gaussian 09 GINC-KIMIK2023 CBGUSER 000266291 EM64L-G09RevD.01 4-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 212.16259999999988 0 1 AuxInfo=1/0/N:16,14,15,12,13,5,6,9,10,11,17,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;;s2;s5s7;s6s7;s3s4;s8;s8;s12;s13;s14s15;s1s7;s5;s6;s9;s10;s11;s12;s13;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3711.inp" -scrdir="/scratch/" chk=000266291.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266291 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 3 8 25 11 5 6 11 9 18 10 19 9 10 17 12 13 20 21 22 14 23 15 24 16 26 16 27 28 29 1.2136 1.3505 1.4304 1.0242 1.3121 1.4078 1.4082 1.4735 1.3943 1.0885 1.3932 1.0916 1.4032 1.4038 1.4868 1.4105 1.4075 1.0945 1.0905 1.0985 1.3958 1.0861 1.3944 1.09 1.3981 1.0901 1.3997 1.0904 1.0872 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 5 5 6 4 4 9 4 4 10 9 9 10 2 2 12 5 5 7 6 6 7 3 3 4 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 25 25 11 6 11 11 9 18 18 10 19 19 10 17 17 12 13 13 7 20 20 7 21 21 4 22 22 14 23 23 15 24 24 16 26 26 16 27 27 15 28 28 7 29 29 119.0321 122.6699 118.2977 119.4556 119.4987 118.3885 122.1128 120.0661 120.3409 119.593 120.2097 119.6165 120.1738 119.6832 119.8652 120.4515 116.8925 122.428 120.6795 120.3288 120.6687 119.0025 120.2135 119.6283 120.1582 119.1302 125.5627 115.3071 119.0424 121.1519 119.8056 119.0953 120.27 120.6347 120.6873 119.4244 119.8883 120.7312 119.4721 119.7967 119.7642 120.1526 120.0831 122.8288 121.2754 115.8958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 25 3 3 25 25 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 18 18 4 4 19 19 10 10 17 17 9 9 17 17 9 9 10 10 2 2 13 13 2 2 12 12 8 8 23 23 8 8 24 24 12 12 26 26 13 13 27 27 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 8 8 8 8 11 11 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 11 12 13 12 13 4 22 9 18 9 18 10 19 10 19 3 22 3 22 7 20 7 20 7 21 7 21 5 20 5 20 6 21 6 21 1 29 1 29 14 23 14 23 15 24 15 24 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 179.9023 0.1334 -179.9425 0.084 -0.1633 179.8631 179.9609 -0.0456 0.0007 -179.998 -179.998 0.0033 -0.0005 179.9978 179.9981 -0.0036 -179.9872 0.0187 0.0141 -179.98 -0.0024 179.9949 179.9963 -0.0063 0.0021 -179.9955 -179.9962 0.0062 0.004 -179.9934 -179.995 0.0076 -0.0039 179.9938 179.9952 -0.0072 -0.0186 179.9819 179.9824 -0.0171 -179.968 0.0277 0.0061 -179.9982 179.9681 -0.029 -0.0045 179.9984 -0.0045 179.9963 179.9998 0.0005 0.0013 -179.9995 179.9984 -0.0025 0.0014 -179.9986 -179.9994 0.0006 0.0002 -179.9998 -179.9989 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6719 LenP2D= 22192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.46D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00941 0.01116 0.01289 0.01517 0.01677 0.01731 0.01746 0.01770 0.01949 0.01988 0.02001 0.02044 0.02057 0.02060 0.02074 0.02090 0.02097 0.02103 0.02106 0.02118 0.02118 0.02123 0.02130 0.02134 0.02855 0.07112 0.13649 0.13964 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16036 0.20000 0.21804 0.22000 0.22001 0.22007 0.22187 0.22855 0.23254 0.23537 0.24375 0.24998 0.25088 0.28801 0.30541 0.32311 0.33891 0.34307 0.34631 0.34765 0.34779 0.34802 0.34840 0.35006 0.35048 0.35164 0.35251 0.39927 0.40930 0.41255 0.41506 0.41686 0.43426 0.44217 0.44527 0.44796 0.45230 0.45326 0.45836 0.46498 0.49388 0.57489 0.67163 0.84410 RFO step: Lambda=-5.62842911D-07. 1 2 0.00136281 0.00000083 0.00000054 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.38763 2.57220 2.67043 1.94935 2.50343 2.70068 2.69894 2.75977 2.65031 2.07329 2.65030 2.06739 2.68806 2.69171 2.79451 2.68429 2.68292 2.07019 2.07422 2.09517 2.66447 2.07446 2.66301 2.06473 2.67292 2.07027 2.67547 2.07072 2.06881 2.11717 2.12121 2.10290 2.05908 2.06753 2.07348 2.07868 2.13102 2.10894 2.08094 2.09331 2.09824 2.06978 2.11517 2.08111 2.11122 2.09085 2.06766 2.11975 2.09577 2.09714 2.12126 2.06479 2.10745 2.09507 2.08067 2.11852 2.12210 2.04257 2.09144 2.09663 2.09511 2.08267 2.07917 2.12135 2.10287 2.08384 2.09648 2.11208 2.07979 2.09132 2.08155 2.10006 2.10158 2.18048 2.10200 2.00070 -3.14157 -0.00005 3.14150 -0.00011 -0.00003 3.14155 3.14154 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 -0.00006 0.00000 3.14153 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00038 3.14125 -3.14121 -0.00035 3.14157 -0.00003 -0.00001 3.14158 -3.14158 0.00002 0.00000 -3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00022 0.00012 0.00010 -0.00003 -0.00007 0.00000 0.00003 0.00008 0.00010 0.00004 0.00006 0.00001 0.00006 -0.00002 0.00012 0.00001 -0.00003 0.00002 0.00005 -0.00002 0.00007 0.00004 0.00009 0.00000 0.00010 0.00003 0.00007 0.00003 0.00003 0.00009 0.00001 0.00003 -0.00004 0.00021 0.00004 -0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00003 -0.00004 0.00005 -0.00007 0.00003 -0.00003 -0.00003 0.00005 -0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00004 -0.00006 0.00009 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00013 -0.00008 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 -0.00003 0.00003 -0.00003 0.00003 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 -0.00035 -0.00019 0.00011 0.00007 -0.00041 0.00002 -0.00006 0.00026 0.00026 0.00011 0.00029 0.00003 0.00012 -0.00019 0.00059 0.00000 -0.00009 0.00001 0.00011 0.00010 0.00010 0.00015 0.00026 0.00001 0.00027 0.00007 0.00009 0.00008 0.00009 0.00058 0.00008 0.00014 -0.00021 0.00041 0.00020 -0.00011 -0.00009 -0.00015 0.00023 -0.00008 -0.00001 0.00017 -0.00016 0.00031 -0.00015 -0.00016 -0.00004 -0.00014 0.00018 -0.00014 -0.00017 0.00031 -0.00021 -0.00007 0.00028 -0.00009 0.00037 -0.00028 -0.00007 0.00004 0.00003 -0.00004 0.00010 -0.00006 -0.00002 -0.00001 0.00003 -0.00006 -0.00002 0.00008 0.00002 -0.00001 -0.00001 0.00016 0.00079 -0.00096 -0.00003 0.00002 -0.00002 -0.00002 -0.00007 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00038 0.00035 -0.00037 0.00036 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00024 0.00027 -0.00015 0.00011 -0.00009 -0.00001 0.00019 0.00001 -0.00002 -0.00007 0.00000 -0.00007 0.00004 0.00009 0.00000 -0.00008 0.00004 0.00001 -0.00017 0.00004 -0.00006 -0.00004 -0.00001 -0.00006 0.00000 0.00003 -0.00001 -0.00002 -0.00026 -0.00018 0.00022 -0.00004 0.00045 0.00000 -0.00005 0.00005 -0.00006 0.00014 -0.00008 0.00004 0.00011 -0.00015 -0.00007 -0.00022 0.00028 -0.00012 0.00006 0.00006 0.00009 -0.00009 -0.00001 -0.00001 -0.00003 0.00005 -0.00026 0.00038 -0.00013 -0.00006 0.00011 -0.00005 -0.00001 0.00009 -0.00009 0.00002 -0.00002 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 -0.00031 0.00011 0.00020 -0.00002 0.00002 0.00007 0.00007 0.00003 0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00003 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00056 0.00005 0.00038 -0.00007 -0.00030 -0.00006 -0.00007 0.00045 0.00027 0.00009 0.00021 0.00003 0.00005 -0.00016 0.00067 0.00001 -0.00017 0.00006 0.00012 -0.00007 0.00014 0.00008 0.00022 0.00000 0.00020 0.00007 0.00012 0.00007 0.00007 0.00032 -0.00010 0.00036 -0.00026 0.00086 0.00020 -0.00016 -0.00004 -0.00021 0.00036 -0.00016 0.00003 0.00028 -0.00031 0.00024 -0.00036 0.00012 -0.00015 -0.00008 0.00023 -0.00005 -0.00025 0.00030 -0.00022 -0.00011 0.00032 -0.00034 0.00075 -0.00041 -0.00014 0.00016 -0.00002 -0.00005 0.00019 -0.00015 0.00000 -0.00003 0.00003 -0.00007 0.00005 0.00002 0.00002 0.00006 -0.00008 -0.00015 0.00091 -0.00076 -0.00004 0.00004 0.00004 0.00006 -0.00004 -0.00003 0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00004 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00038 0.00035 -0.00038 0.00035 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.38707 2.57225 2.67081 1.94928 2.50313 2.70062 2.69887 2.76023 2.65058 2.07338 2.65051 2.06742 2.68811 2.69156 2.79518 2.68430 2.68275 2.07025 2.07433 2.09509 2.66461 2.07455 2.66323 2.06472 2.67312 2.07034 2.67558 2.07079 2.06888 2.11749 2.12110 2.10326 2.05882 2.06840 2.07369 2.07852 2.13097 2.10874 2.08130 2.09315 2.09827 2.07006 2.11486 2.08136 2.11085 2.09098 2.06751 2.11967 2.09601 2.09709 2.12101 2.06509 2.10723 2.09496 2.08099 2.11817 2.12285 2.04216 2.09130 2.09679 2.09509 2.08262 2.07936 2.12120 2.10287 2.08381 2.09651 2.11201 2.07984 2.09134 2.08157 2.10012 2.10150 2.18033 2.10291 1.99995 3.14157 -0.00001 3.14154 -0.00006 -0.00007 3.14152 -3.14157 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14156 0.00000 -0.00004 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000045 0.004426 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.998071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 3 8 25 11 5 6 11 9 18 10 19 9 10 17 12 13 20 21 22 14 23 15 24 16 26 16 27 28 29 1.2635 1.3612 1.4131 1.0316 1.3248 1.4291 1.4282 1.4604 1.4025 1.0971 1.4025 1.094 1.4225 1.4244 1.4788 1.4205 1.4197 1.0955 1.0976 1.1087 1.41 1.0978 1.4092 1.0926 1.4144 1.0955 1.4158 1.0958 1.0948 1.1204 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 8 2 5 5 6 4 4 9 4 4 10 9 9 10 2 2 12 5 5 7 6 6 7 3 3 4 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 25 25 11 6 11 11 9 18 18 10 19 19 10 17 17 12 13 13 7 20 20 7 21 21 4 22 22 14 23 23 15 24 24 16 26 26 16 27 27 15 28 28 7 29 29 121.5362 120.4873 117.9765 118.4609 118.8019 119.0997 122.0984 120.8336 119.2288 119.9376 120.2204 118.5895 121.19 119.239 120.9639 119.7971 118.4683 121.4528 120.0789 120.1572 121.5392 118.3035 120.7479 120.0387 119.2134 121.3821 121.5871 117.0308 119.8307 120.1281 120.0412 119.3281 119.1276 121.5443 120.4855 119.395 120.1196 121.013 119.163 119.824 119.2638 120.3246 120.4116 124.9324 120.4356 114.6319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 25 3 3 25 25 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 18 18 4 4 19 19 10 10 17 17 9 9 17 17 9 9 10 10 2 2 13 13 2 2 12 12 8 8 23 23 8 8 24 24 12 12 26 26 13 13 27 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 8 8 8 8 11 11 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 11 12 13 12 13 4 22 9 18 9 18 10 19 10 19 3 22 3 22 7 20 7 20 7 21 7 21 5 20 5 20 6 21 6 21 1 29 1 29 14 23 14 23 15 24 15 24 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 180.0013 -0.0028 179.9945 -0.0065 -0.0015 179.9975 -180.0028 0.0011 0.0003 180.0 180.0001 -0.0002 -0.0003 179.9996 -180.0001 -0.0002 180.0001 -0.0037 -0.0001 179.9961 0.0 -180.0003 -179.9997 0.0 0.0 180.0001 -179.9999 0.0002 -0.0003 -180.0 179.9995 -0.0002 0.0003 -179.9998 180.0005 0.0004 0.0219 -180.0199 -179.9783 -0.0201 179.9987 -0.0017 -0.0003 179.9993 -179.999 0.0013 0.0 -179.9996 0.0003 -180.0 -179.9993 0.0005 0.0003 180.0001 -180.0 -0.0003 0.0 180.0 -179.9997 0.0003 -0.0004 179.9997 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,14,15,12,13,5,6,9,10,11,17,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;;s2;s5s7;s6s7;s3s4;s8;s8;s12;s13;s14s15;s1s7;s5;s6;s9;s10;s11;s12;s13;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.695982 0.000000 7.401929 1.350507 0.000000 5.053639 3.649857 2.403120 0.000000 4.242839 4.774583 3.663784 1.407796 0.000000 4.796221 4.211469 2.861184 1.408220 2.432558 0.000000 2.374800 6.391538 5.071773 2.808203 2.426759 2.424877 0.000000 9.749437 1.430426 2.396871 4.798007 6.043467 5.046944 7.391370 0.000000 2.850285 6.037688 4.828599 2.427506 1.394303 2.799816 1.403249 7.224825 0.000000 3.623550 5.603741 4.253251 2.428685 2.802524 1.393216 1.403781 6.416120 2.427070 0.000000 6.495067 2.299578 1.312055 1.473509 2.475007 2.521989 4.281222 3.600370 3.760828 3.792021 0.000000 11.057575 2.420920 3.656071 6.041189 7.195500 6.415916 8.718568 1.410504 8.448423 7.796213 4.720493 0.000000 9.673971 2.487295 2.840619 5.029915 6.398934 4.877797 7.301881 1.407549 7.404563 6.140813 4.152629 2.448818 0.000000 12.154216 3.702880 4.813458 7.215920 8.442467 7.412885 9.788770 2.418572 9.642057 8.756281 5.978860 1.395847 2.806326 0.000000 10.924708 3.744656 4.233333 6.402073 7.781456 6.145498 8.565506 2.415465 8.751614 7.338484 5.545337 2.805308 1.394438 2.420019 0.000000 12.101771 4.223566 5.051354 7.376967 8.705068 7.305580 9.728844 2.794256 9.783442 8.564559 6.329302 2.427922 2.428640 1.398051 1.399675 0.000000 1.213598 7.863195 6.533544 4.294956 3.784615 3.787977 1.486768 8.819944 2.501477 2.509303 5.767840 10.166449 8.636803 11.199273 9.847551 11.063960 0.000000 4.906522 4.874794 3.987754 2.171416 1.088548 3.422863 3.409971 6.248890 2.151295 3.891052 2.682093 7.254245 6.821522 8.575827 8.215926 9.004876 4.651633 0.000000 5.751465 3.827315 2.551369 2.166585 3.420802 1.091617 3.415448 4.388696 3.891424 2.159055 2.747314 5.794914 3.989280 6.657594 5.181775 6.408558 4.666601 4.324958 0.000000 2.544274 6.940630 5.795395 3.424729 2.167643 3.894159 2.157825 8.188273 1.094461 3.413257 4.641452 9.361397 8.444909 10.596364 9.804472 10.801669 2.694791 2.490127 4.985776 0.000000 3.936972 6.242519 4.912352 3.414820 3.893009 2.152300 2.167462 6.869141 3.417353 1.090488 4.671462 8.275895 6.376644 9.108841 7.446590 8.752455 2.726272 4.981540 2.480999 4.314227 0.000000 6.857771 2.630267 2.145894 2.182189 2.623939 3.467469 4.835097 4.054575 4.016355 4.610663 1.098549 4.934288 4.879323 6.286381 6.242378 6.848276 6.293039 2.360999 3.825525 4.703945 5.575225 0.000000 11.307863 2.642164 3.988717 6.254334 7.263816 6.843989 9.025090 2.180428 8.588930 8.237204 4.830683 1.086142 3.437869 2.152966 3.891409 3.408561 10.501029 7.158811 6.366125 9.422385 8.827692 4.797832 0.000000 8.761551 2.736984 2.535919 4.372637 5.777005 3.989697 6.405106 2.171616 6.649804 5.177094 3.778284 3.436010 1.089969 3.896289 2.163666 3.418550 7.685534 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1.420464 8.514021 7.935428 4.741392 0.000000 9.933560 2.471102 2.866332 5.130429 6.507429 5.049507 7.501762 1.419742 7.558049 6.345129 4.190507 2.460669 0.000000 12.380098 3.727297 4.868655 7.296891 8.510849 7.577963 9.959890 2.449146 9.751180 8.947590 6.021181 1.409977 2.833411 0.000000 11.223529 3.745957 4.274116 6.522645 7.909731 6.344891 8.801889 2.441612 8.932637 7.581509 5.597401 2.821912 1.409206 2.441920 0.000000 12.387072 4.246928 5.111005 7.493222 8.819464 7.505490 9.953952 2.834180 9.947369 8.802940 6.388944 2.451985 2.458917 1.414448 1.415795 0.000000 1.263480 7.923322 6.594546 4.328301 3.807059 3.803440 1.478791 8.946031 2.524823 2.511806 5.788374 10.283875 8.836767 11.372271 10.090740 11.295635 0.000000 5.020915 4.867348 4.016028 2.185731 1.097138 3.452215 3.443194 6.249037 2.169445 3.920066 2.694020 7.229983 6.882121 8.581578 8.290142 9.059003 4.691831 0.000000 5.843962 3.892302 2.588583 2.175336 3.445035 1.094018 3.455594 4.532947 3.930315 2.180142 2.741745 5.945833 4.180109 6.852565 5.401372 6.633421 4.690232 4.347583 0.000000 2.627574 6.981947 5.859638 3.464462 2.185045 3.931626 2.168231 8.263089 1.095497 3.439463 4.674435 9.413296 8.591970 10.690153 9.977768 10.953875 2.719707 2.523112 5.025580 0.000000 3.977600 6.335542 4.985428 3.450275 3.920527 2.170930 2.181702 7.051349 3.447499 1.097629 4.694996 8.462858 6.626173 9.356047 7.745380 9.049576 2.714521 5.017659 2.518543 4.338527 0.000000 6.999876 2.566585 2.126713 2.198584 2.672112 3.499260 4.896855 3.978804 4.072494 4.652326 1.108714 4.849859 4.843668 6.222670 6.214535 6.812983 6.352535 2.401620 3.836303 4.773392 5.625428 0.000000 11.424496 2.661226 4.020929 6.264078 7.249024 6.931026 9.093524 2.188186 8.600139 8.331928 4.831936 1.097759 3.455778 2.177809 3.919671 3.445635 10.564377 7.084127 6.485894 9.416389 8.969819 4.685812 0.000000 9.038325 2.700637 2.535859 4.480224 5.901223 4.167070 6.621427 2.172462 6.823382 5.393070 3.806629 3.444184 1.092606 3.925882 2.188760 3.456119 7.901983 6.424522 3.212955 7.890089 5.593635 4.655914 4.349639 0.000000 9.114084 1.031553 2.083643 3.989737 4.885712 4.863474 6.839283 2.104448 6.251610 6.231183 2.530895 2.596195 3.385528 4.000976 4.544819 4.802391 8.317887 4.720860 4.668411 7.045771 7.004432 2.319293 2.373457 3.723372 0.000000 13.364458 4.601818 5.827915 8.240748 9.397182 8.604643 10.956554 3.439059 10.677070 9.985713 6.909426 2.169006 3.928938 1.095539 3.438042 2.180837 12.385021 9.382578 7.914527 11.582151 10.425096 6.990560 2.497263 5.021371 4.693420 0.000000 11.407463 4.632242 4.932656 6.995130 8.415473 6.598777 9.025661 3.431993 9.320465 7.719803 6.247611 3.917688 2.165996 3.436064 1.095779 2.179069 10.223942 8.908822 5.571099 10.394424 7.728063 6.982059 5.015447 2.514911 5.507974 4.346118 0.000000 13.373606 5.341668 6.184267 8.546405 9.888489 8.488675 10.944666 3.928943 10.992175 9.752003 7.472125 3.444064 3.449539 2.182391 2.184535 1.094765 12.257258 10.147817 7.572867 12.010406 9.929771 7.907746 4.349618 4.362096 5.879295 2.516942 2.514954 0.000000 2.070202 8.321491 6.964325 4.894427 4.644058 4.063001 2.196149 9.215054 3.489824 2.662478 6.335481 10.597601 8.932749 11.591645 10.102131 11.378109 1.120359 5.615270 4.757050 3.820482 2.388282 7.033581 10.982538 7.931001 8.829803 12.638302 10.114559 12.285819 0.000000 1.9652070 0.1417726 0.1322331 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6687 LenP2D= 22017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.04D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.144428725603 -724.116941401920 0.027487323684 -724.332373058865 -0.215431656946 -724.362480859969 -0.030107801104 -724.414625924750 -0.052145064780 -724.418040181387 -0.003414256638 -724.418660183230 -0.000620001842 -724.418744371159 -0.000084187929 -724.418764761490 -0.000020390330 -724.418791305508 -0.000026544018 -724.418791261583 0.000000043925 -724.418791523995 -0.000000262412 -724.418791581894 -0.000000057899 -724.418791601820 -0.000000019925 -724.418791603405 -0.000000001585 -724.418791603493 -0.000000000087 -724.418791603508 -0.000000000015 -724.418791603532 -0.000000000024 -724.418791604 18 7.215063604718e+02 -3.687594627915e+03 1.240949271327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04325946e+00 -6.11744162e-01 9.17353578e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.064488315 -0.035269992 0.000040181 -0.015085021 0.017215504 0.000117227 -0.001304821 -0.001602806 -0.000056250 -0.019698126 -0.011244568 0.000008327 0.007498580 -0.003980156 0.000007918 -0.005889212 0.011805222 -0.000006632 0.012385964 0.009463615 -0.000001207 0.012226104 -0.019331467 -0.000060127 0.006360970 -0.012847877 0.000008290 -0.004596968 0.007174387 -0.000007593 0.019242720 0.009140977 0.000015739 0.001086773 0.001038138 0.000000085 0.011737168 0.002071762 -0.000008237 -0.009675911 -0.006580034 0.000010771 -0.000700748 0.008889814 0.000008654 -0.009514616 0.007034541 0.000002305 -0.056386210 0.020039365 -0.000023914 -0.001603778 -0.005453520 0.000003420 -0.002347773 -0.000877768 0.000002411 0.001525130 0.000835228 -0.000004853 0.001549125 0.004623761 -0.000005398 -0.005492936 -0.005386722 -0.000014402 0.001123806 -0.007474814 -0.000006677 0.002401529 -0.001306484 -0.000001713 0.000797582 -0.004764189 -0.000025610 -0.003402071 -0.001814447 0.000002288 0.000431990 0.003559873 0.000001394 -0.004701388 0.002670591 0.000001094 -0.002456178 0.012372065 -0.000007489 0.064488315 0.012082086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.426893125550 -724.426942570959 -0.000049445410 -724.426942421549 0.000000149410 -724.426942772091 -0.000000350542 -724.426943401576 -0.000000629485 -724.426943410809 -0.000000009233 -724.426943411113 -0.000000000304 -724.426943411241 -0.000000000128 -724.426943411243 -0.000000000003 -724.426943411 9 7.208126169726e+02 -3.665373101942e+03 1.230176137633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754933 -14.079276 -14.058892 -9.978263 -9.964074 -9.950486 -9.938761 -9.924414 -9.922413 -9.921994 -9.919862 -9.919185 -9.917537 -9.917316 -9.915080 -9.910811 -9.909625 -0.962428 -0.943291 -0.817975 -0.792933 -0.764569 -0.714256 -0.691194 -0.686611 -0.669401 -0.623459 -0.584146 -0.569351 -0.557464 -0.541958 -0.519213 -0.501646 -0.490588 -0.455097 -0.446279 -0.433301 -0.409489 -0.403428 -0.400397 -0.399639 -0.388472 -0.385300 -0.383835 -0.361531 -0.360693 -0.338912 -0.335577 -0.326783 -0.320125 -0.313997 -0.310021 -0.275731 -0.252956 -0.243586 -0.237309 -0.234816 -0.200602 -0.185614 -0.111361 -0.061061 -0.050498 -0.046322 -0.024876 0.015645 0.033804 0.081089 0.086486 0.095912 0.096190 0.100023 0.110418 0.115848 0.125767 0.134434 0.139301 0.143251 0.147200 0.162547 0.172627 0.178522 0.183748 0.203258 0.208629 0.215563 0.218417 0.229168 0.237103 0.247151 0.264063 0.268531 0.273298 0.282122 0.286000 0.302199 0.315468 0.316252 0.318200 0.322401 0.324419 0.333459 0.333974 0.344488 0.352573 0.355136 0.369705 0.373171 0.376446 0.380089 0.384698 0.386499 0.389278 0.393658 0.397031 0.406194 0.416038 0.417693 0.421086 0.428865 0.429666 0.437678 0.451146 0.464458 0.469022 0.475232 0.493743 0.494132 0.527409 0.550157 0.571109 0.579395 0.590275 0.594797 0.614450 0.616755 0.624725 0.628848 0.646445 0.657781 0.676910 0.694933 0.697820 0.716078 0.727227 0.764905 0.785100 0.812977 0.842584 0.867031 0.897801 0.900375 0.912824 0.928489 0.933025 0.941332 0.962512 0.986883 0.997495 1.011420 1.029160 1.038971 1.071624 1.089945 1.121768 1.157100 1.169389 1.171084 1.211737 1.231323 1.261134 1.293955 1.361454 1.421728 1.448589 1.477437 1.548492 1.674067 22.261619 22.268996 22.480457 22.526240 22.531991 22.548153 22.559775 22.612738 22.623199 22.650916 22.663357 22.723189 22.758672 22.768738 31.440479 31.537655 41.533597 29.117619 22.045178 22.046430 15.955853 15.956695 15.953888 15.955119 15.954707 15.953974 15.954594 15.954468 15.955184 15.954410 15.956342 15.956113 15.954971 15.956301 2.038880 2.663038 1.750840 1.536024 1.660801 1.672758 1.617149 1.602288 1.764367 1.647317 1.513684 1.469079 1.626482 1.579014 1.496989 1.253866 1.354000 1.231897 1.333474 1.474720 1.419337 1.469118 1.308035 1.302654 1.293638 1.309533 1.206800 1.127315 2.065910 1.197665 1.685261 1.432711 1.293261 1.374727 1.423986 1.330791 1.839745 1.155863 1.265897 1.222627 2.256727 1.556192 1.755305 1.754711 1.387571 1.394562 1.661966 1.711494 1.329231 1.717572 1.189341 1.730634 1.188898 1.654636 1.383888 1.424416 1.182656 1.206730 1.333409 1.227034 1.553042 1.749122 1.375854 1.439545 1.334015 1.290925 1.179891 1.274530 1.289616 1.325973 1.302101 1.309871 1.382336 1.280009 1.372818 1.842153 1.414098 1.537793 1.403211 1.611619 1.342477 1.640523 1.320012 2.306488 1.371432 1.796787 1.890153 1.917048 1.554635 2.131551 1.444921 1.930225 1.794378 1.523991 2.137406 1.502215 1.469441 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13256 0.85914 0.97913 0.86312 1.14131 1.27156 0.94225 0.28149 0.39062 0.35444 1.15913 0.83110 0.82579 0.75758 0.92657 0.97125 1.19895 0.11037 0.19202 0.45854 1.15983 0.83018 0.89531 0.76675 0.86374 1.16041 0.85904 -0.06224 0.24179 0.26770 1.17441 0.81397 0.76359 0.40971 0.91084 0.92399 0.75545 -0.14341 -0.28775 0.20497 1.17438 0.81404 0.75083 0.56194 0.91792 0.93441 0.76149 0.04424 0.16505 0.25673 1.17437 0.81403 0.75169 0.55989 0.94517 0.91462 0.75568 0.13298 0.09228 0.22831 1.17437 0.81401 0.75869 0.41084 0.91013 0.91514 0.78219 -0.14721 -0.23737 0.23049 1.17440 0.81413 0.77053 0.28079 0.84638 0.92088 0.80617 -0.09838 -0.18814 0.19549 1.17440 0.81400 0.75485 0.56838 0.94873 0.92704 0.72785 0.14358 0.09076 0.21378 1.17441 0.81401 0.75344 0.56253 0.92282 0.94291 0.73662 0.04605 0.17100 0.24615 1.17431 0.81417 0.75944 0.51859 0.88605 0.91312 0.81894 0.04509 0.23024 0.25140 1.17433 0.81417 0.74697 0.53770 0.90548 0.92533 0.79936 0.07357 0.16894 0.26920 1.17434 0.81415 0.75110 0.53169 0.95126 0.89524 0.78206 0.12191 0.09759 0.24328 1.17443 0.81417 0.75769 0.51367 0.92898 0.92097 0.75123 0.08571 0.00136 0.24166 1.17443 0.81414 0.75693 0.52496 0.91170 0.94212 0.74570 -0.06509 0.13884 0.24595 1.17440 0.81421 0.75355 0.52794 0.92937 0.91034 0.76927 0.11270 0.01762 0.25202 1.17462 0.81395 0.79288 0.48851 0.88130 0.94519 0.66279 0.09109 0.17533 0.18485 0.51493 0.25871 0.51259 0.22422 0.51002 0.21846 0.51387 0.25284 0.51351 0.27785 0.51460 0.26672 0.51142 0.22173 0.49437 0.22985 0.51580 0.25752 0.51563 0.25747 0.51542 0.25379 0.51255 0.32353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.215613 -0.431294 0.017499 0.474222 -0.381038 -0.369022 0.388715 0.477744 -0.363374 -0.369940 -0.411346 -0.415059 -0.362625 -0.189870 -0.189678 -0.261405 -0.210518 0.226365 0.263187 0.271518 0.233285 0.208642 0.218681 0.266845 0.275778 0.226684 0.226901 0.230796 0.163920 0.00000 -2.25041222e+00 -6.20443419e-01 1.62393637e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7200 -1.5770 0.0004 5.9334 -128.3182 -79.1477 -105.9347 5.4479 0.0040 -0.0009 -23.8513 25.3192 -1.4679 5.4479 0.0040 -0.0009 -389.0485 -7.0810 -0.0030 0.2043 2.7718 0.0206 16.8639 -0.3698 -0.0007 -0.0049 -11183.9710 -705.2429 -114.2616 -6.0026 0.2822 7.8289 0.0114 0.0396 0.0205 -1441.7957 -1694.2773 -172.6499 0.0005 0.0078 6.0204 0 -724.4269434 8.824E-9 8.384E-5 -17.7328624,18.8241818,-1.0913195,4.0503628,0.0029874,-0.0006891 C01 [X(C14H12N2O1)] -2.2504122 -0.6204434 0.0001624 @ -0.000224808 0.000048707 0.000027247 -0.000011925 -0.000056126 -0.000001834 0.000183595 -0.000071277 0.000001057 0.000124954 0.000067889 0.000001815 -0.000144622 -0.000057612 -0.000001042 -0.000078618 -0.000063900 -0.000001302 -0.000224677 0.000042561 0.000022147 -0.000144910 0.000116076 0.000001623 0.000135920 0.000028160 0.000001799 0.000099111 0.000023383 0.000002010 -0.000168772 -0.000000590 -0.000004140 0.000081912 -0.000045613 -0.000000071 0.000115264 -0.000109059 -0.000000853 -0.000034346 -0.000034216 -0.000000215 -0.000011177 0.000071266 0.000000087 -0.000040239 0.000027806 0.000000078 0.000456236 -0.000135202 -0.000077225 0.000025928 -0.000046129 -0.000000240 0.000011450 0.000037704 -0.000000196 0.000000600 -0.000039901 -0.000000230 -0.000016017 0.000053213 0.000000524 0.000057616 0.000014028 0.000001478 -0.000010060 -0.000043217 0.000000401 -0.000006627 0.000016726 0.000000302 -0.000032537 0.000028017 0.000000436 -0.000019975 -0.000023400 -0.000000006 -0.000003285 0.000030238 0.000000008 -0.000019261 0.000025640 -0.000000062 -0.000100730 0.000094829 0.000026406 212.16259999999988 AuxInfo=1/0/N:16,14,15,12,13,5,6,9,10,11,17,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;;s2;s5s7;s6s7;s3s4;s8;s8;s12;s13;s14s15;s1s7;s5;s6;s9;s10;s11;s12;s13;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000266291 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:16,14,15,12,13,5,6,9,10,11,17,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;;s2;s5s7;s6s7;s3s4;s8;s8;s12;s13;s14s15;s1s7;s5;s6;s9;s10;s11;s12;s13;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1621.inp" -scrdir="/scratch/" chk=000266291-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 000266291 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000454 0.000083 0.004806 0.001803 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.986379e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.9574062868 194 456 194 59 59 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,14,15,12,13,5,6,9,10,11,17,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;;s2;s5s7;s6s7;s3s4;s8;s8;s12;s13;s14s15;s1s7;s5;s6;s9;s10;s11;s12;s13;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.826057 0.000000 7.538729 1.361150 0.000000 5.164355 3.666691 2.429553 0.000000 4.339577 4.797608 3.709280 1.429139 0.000000 4.885131 4.271141 2.910254 1.428217 2.459470 0.000000 2.433713 6.460303 5.144040 2.849594 2.448431 2.457340 0.000000 9.935921 1.413131 2.421110 4.850536 6.092749 5.169116 7.521156 0.000000 2.939883 6.080188 4.889275 2.462527 1.402484 2.836461 1.422462 7.308473 0.000000 3.691916 5.671214 4.311035 2.454204 2.822946 1.402478 1.424394 6.556551 2.455942 0.000000 6.595875 2.307893 1.324758 1.460409 2.491044 2.527698 4.309588 3.615818 3.784366 3.803518 0.000000 11.230993 2.434812 3.695205 6.087744 7.228288 6.538776 8.838770 1.420465 8.514021 7.935429 4.741393 0.000000 9.933559 2.471102 2.866331 5.130429 6.507429 5.049507 7.501761 1.419742 7.558048 6.345129 4.190507 2.460669 0.000000 12.380097 3.727297 4.868654 7.296891 8.510849 7.577962 9.959889 2.449145 9.751180 8.947590 6.021181 1.409977 2.833411 0.000000 11.223528 3.745957 4.274115 6.522645 7.909731 6.344890 8.801889 2.441611 8.932637 7.581509 5.597402 2.821913 1.409207 2.441920 0.000000 12.387072 4.246928 5.111005 7.493222 8.819463 7.505490 9.953952 2.834179 9.947369 8.802940 6.388945 2.451985 2.458917 1.414447 1.415796 0.000000 1.263480 7.923322 6.594546 4.328301 3.807059 3.803440 1.478791 8.946031 2.524823 2.511806 5.788373 10.283875 8.836767 11.372271 10.090740 11.295635 0.000000 5.020916 4.867348 4.016028 2.185730 1.097138 3.452215 3.443195 6.249037 2.169445 3.920066 2.694020 7.229983 6.882120 8.581578 8.290141 9.059002 4.691832 0.000000 5.843962 3.892302 2.588583 2.175336 3.445034 1.094018 3.455593 4.532947 3.930315 2.180142 2.741745 5.945833 4.180109 6.852565 5.401372 6.633420 4.690232 4.347583 0.000000 2.627574 6.981947 5.859639 3.464462 2.185045 3.931627 2.168231 8.263090 1.095497 3.439463 4.674435 9.413297 8.591970 10.690152 9.977768 10.953875 2.719707 2.523112 5.025580 0.000000 3.977600 6.335542 4.985428 3.450275 3.920527 2.170930 2.181701 7.051350 3.447498 1.097629 4.694996 8.462858 6.626173 9.356047 7.745380 9.049577 2.714520 5.017659 2.518544 4.338527 0.000000 6.999876 2.566585 2.126713 2.198584 2.672112 3.499260 4.896855 3.978804 4.072493 4.652325 1.108714 4.849859 4.843668 6.222670 6.214535 6.812983 6.352535 2.401619 3.836303 4.773391 5.625427 0.000000 11.424496 2.661226 4.020928 6.264079 7.249024 6.931025 9.093524 2.188186 8.600139 8.331928 4.831936 1.097759 3.455778 2.177808 3.919671 3.445634 10.564377 7.084127 6.485894 9.416389 8.969819 4.685813 0.000000 9.038325 2.700636 2.535858 4.480223 5.901222 4.167069 6.621426 2.172461 6.823382 5.393069 3.806629 3.444184 1.092606 3.925882 2.188760 3.456119 7.901983 6.424521 3.212955 7.890088 5.593635 4.655913 4.349638 0.000000 9.114084 1.031554 2.083643 3.989737 4.885712 4.863474 6.839283 2.104449 6.251610 6.231183 2.530896 2.596195 3.385528 4.000975 4.544819 4.802391 8.317887 4.720859 4.668411 7.045772 7.004432 2.319294 2.373457 3.723372 0.000000 13.364458 4.601817 5.827915 8.240749 9.397181 8.604643 10.956554 3.439059 10.677070 9.985713 6.909426 2.169006 3.928938 1.095540 3.438042 2.180837 12.385020 9.382577 7.914527 11.582151 10.425096 6.990560 2.497263 5.021371 4.693419 0.000000 11.407463 4.632241 4.932655 6.995130 8.415472 6.598776 9.025661 3.431993 9.320465 7.719803 6.247611 3.917689 2.165996 3.436063 1.095779 2.179070 10.223942 8.908822 5.571099 10.394424 7.728064 6.982059 5.015447 2.514911 5.507975 4.346119 0.000000 13.373605 5.341667 6.184266 8.546405 9.888489 8.488675 10.944666 3.928942 10.992175 9.752003 7.472125 3.444063 3.449539 2.182390 2.184535 1.094764 12.257258 10.147817 7.572867 12.010405 9.929771 7.907745 4.349617 4.362096 5.879295 2.516942 2.514954 0.000000 2.070202 8.321491 6.964325 4.894426 4.644058 4.063001 2.196149 9.215054 3.489824 2.662478 6.335481 10.597602 8.932749 11.591645 10.102130 11.378109 1.120359 5.615270 4.757050 3.820482 2.388282 7.033580 10.982538 7.931000 8.829803 12.638302 10.114558 12.285819 0.000000 C14H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,14,15,12,13,5,6,9,10,11,17,4,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;;s2;s5s7;s6s7;s3s4;s8;s8;s12;s13;s14s15;s1s7;s5;s6;s9;s10;s11;s12;s13;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9652071 0.1417726 0.1322331 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= 8001 NPrTT= 41434 LenC2= 6687 LenP2D= 22017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.04D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.162346513893 -723.596278910419 0.566067603474 -724.091918613987 -0.495639703568 -724.288309882903 -0.196391268915 -724.398814044923 -0.110504162020 -724.419549342311 -0.020735297388 -724.425848622407 -0.006299280096 -724.426881258567 -0.001032636161 -724.426942053699 -0.000060795131 -724.426950979417 -0.000008925719 -724.426952627994 -0.000001648577 -724.426942745904 0.000009882091 -724.426942902627 -0.000000156724 -724.426942907984 -0.000000005357 -724.426943030803 -0.000000122819 -724.426943048882 -0.000000018079 -724.426943049351 -0.000000000469 -724.426943049456 -0.000000000106 -724.426943049467 -0.000000000011 -724.426943049459 0.000000000009 -724.426943049 20 7.208126119767e+02 -3.665373100244e+03 1.230176138931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614169. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 2.57D+03 4.64D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 6.66D+02 6.64D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 2.45D+00 1.42D-01. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 1.99D-03 4.85D-03. 72 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 2.38D-07 4.84D-05. 14 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 1.61D-11 3.47D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 2.35D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.045 -2.663 169.976 -0.003 0.003 63.688 1010.193 -5.887 363.504 -0.014 0.006 93.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1430.700S Sun Mar 4 04:13:00 2018 -18.75493 -14.07928 -14.05889 -9.97826 -9.96407 -9.95049 -9.93876 -9.92441 -9.92241 -9.92199 -9.91986 -9.91919 -9.91754 -9.91732 -9.91508 -9.91081 -9.90963 -0.96243 -0.94329 -0.81798 -0.79293 -0.76457 -0.71426 -0.69119 -0.68661 -0.66940 -0.62346 -0.58415 -0.56935 -0.55746 -0.54196 -0.51921 -0.50165 -0.49059 -0.45510 -0.44628 -0.43330 -0.40949 -0.40343 -0.40040 -0.39964 -0.38847 -0.38530 -0.38384 -0.36153 -0.36069 -0.33891 -0.33558 -0.32678 -0.32012 -0.31400 -0.31002 -0.27573 -0.25296 -0.24359 -0.23731 -0.23482 -0.20060 -0.18561 -0.11136 -0.06106 -0.05050 -0.04632 -0.02488 0.01564 0.03380 0.08109 0.08649 0.09591 0.09619 0.10002 0.11042 0.11585 0.12577 0.13443 0.13930 0.14325 0.14720 0.16255 0.17263 0.17852 0.18375 0.20326 0.20863 0.21556 0.21842 0.22917 0.23710 0.24715 0.26406 0.26853 0.27330 0.28212 0.28600 0.30220 0.31546 0.31625 0.31820 0.32240 0.32442 0.33346 0.33397 0.34449 0.35257 0.35513 0.36970 0.37317 0.37645 0.38009 0.38470 0.38650 0.38928 0.39366 0.39703 0.40619 0.41604 0.41769 0.42109 0.42886 0.42967 0.43768 0.45115 0.46446 0.46902 0.47523 0.49374 0.49413 0.52741 0.55016 0.57111 0.57940 0.59027 0.59480 0.61445 0.61675 0.62473 0.62885 0.64644 0.65778 0.67691 0.69493 0.69782 0.71608 0.72723 0.76490 0.78510 0.81298 0.84258 0.86703 0.89780 0.90038 0.91282 0.92849 0.93302 0.94133 0.96251 0.98688 0.99749 1.01142 1.02916 1.03897 1.07162 1.08995 1.12177 1.15710 1.16939 1.17108 1.21174 1.23132 1.26113 1.29396 1.36145 1.42173 1.44859 1.47744 1.54849 1.67407 22.26162 22.26900 22.48046 22.52624 22.53199 22.54815 22.55977 22.61274 22.62320 22.65092 22.66336 22.72319 22.75867 22.76874 31.44048 31.53765 41.53360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.215612 -0.431295 0.017495 0.474216 -0.381036 -0.369019 0.388707 0.477743 -0.363367 -0.369937 -0.411346 -0.415059 -0.362622 -0.189866 -0.189678 -0.261408 -0.210518 0.226364 0.263188 0.271518 0.233285 0.208643 0.218682 0.266845 0.275778 0.226683 0.226901 0.230797 0.163920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.215612 -0.155517 0.017495 0.474216 -0.154671 -0.105831 0.388707 0.477743 -0.091850 -0.136653 -0.202703 -0.196377 -0.095777 0.036817 0.037223 -0.030611 -0.046598 0.00000 2.25343596e+00 -6.09361947e-01 -1.61839211e-04 4.75044984e+02 -2.66331836e+00 1.69976427e+02 -3.45797292e-03 3.44128178e-03 6.36879816e+01 -8.6667 -6.5791 -0.0010 -0.0006 0.0007 3.7314 32.9296 35.3380 42.5668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9202 35.3353 42.5655 79.5591 143.6224 147.4331 195.0077 206.6675 239.6876 252.9987 261.8099 359.1570 375.2995 406.7926 413.7829 428.8425 506.1159 522.7496 528.9574 612.6682 621.1824 621.3635 634.5493 661.7962 693.8535 738.2778 761.1163 786.6621 832.1496 832.5213 842.8002 855.3479 893.1086 902.0961 914.8961 967.4171 970.3008 982.6142 989.9750 995.2622 1003.0891 1003.2744 1019.9670 1077.5150 1109.1679 1136.1449 1170.6624 1173.3237 1179.2773 1223.1521 1240.8641 1275.1720 1300.7557 1309.3535 1343.3625 1363.8927 1392.5510 1402.0866 1425.5309 1443.3864 1483.4321 1495.8947 1532.4591 1537.3598 1571.7004 1599.7210 1604.5411 1615.0753 1623.3341 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