Gaussian 09 GINC-KIMIK2079 CBGUSER 000278040 EM64L-G09RevD.01 25-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 235.60489999999987 0 1 AuxInfo=1/0/N:17,15,13,10,12,11,16,14,5,8,6,7,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s6;s8;s4s11;s10s14;s1s12;s13s16;s3;s10;s11;s12;s13;s15;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5100.inp" -scrdir="/scratch/" chk=000278040.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 000278040 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 15 16 17 16 9 7 9 18 14 25 26 6 7 10 8 12 11 9 13 15 19 14 20 16 21 17 22 15 23 17 24 1.7294 1.2176 1.4062 1.4302 1.0246 1.3857 1.0027 1.0026 1.4518 1.4233 1.4161 1.4154 1.4164 1.4068 1.4692 1.4115 1.3786 1.0952 1.4061 1.084 1.385 1.09 1.3873 1.096 1.428 1.0852 1.4044 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 14 14 25 6 6 7 5 5 8 3 3 5 6 6 9 2 2 3 5 5 15 7 7 14 6 6 16 8 8 17 4 4 11 10 10 14 1 1 12 13 13 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 25 26 26 7 10 10 8 12 12 5 11 11 9 13 13 3 8 8 15 19 19 14 20 20 16 21 21 17 22 22 11 15 15 14 23 23 12 17 17 16 24 24 123.6473 119.3091 117.0436 121.4526 121.445 117.1024 119.9236 122.5529 117.5235 119.6428 122.0802 118.277 119.3184 119.0474 121.6341 121.2645 120.8526 117.8829 116.7462 127.0504 116.2034 122.1064 118.5135 119.3802 118.9477 120.466 120.5863 119.3131 120.098 120.5888 120.5663 118.7155 120.7182 120.1712 119.5015 120.3273 119.461 120.4979 120.0411 118.7556 118.2885 122.956 118.035 121.262 120.7029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 18 18 7 7 18 18 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 13 13 6 6 9 9 5 5 19 19 7 7 20 20 6 6 21 21 8 8 22 22 4 4 11 11 1 1 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 5 11 5 11 2 8 2 8 11 15 11 15 8 12 8 12 3 11 3 11 15 19 15 19 9 13 9 13 16 21 16 21 14 20 14 20 2 3 2 3 17 22 17 22 14 23 14 23 4 15 4 15 1 17 1 17 16 24 16 24 10 23 10 23 13 24 13 24 -0.0138 179.9873 179.993 -0.0059 -179.9942 0.0345 -0.0009 -179.9722 0.0488 -179.9584 179.9546 -0.0526 0.0186 -179.9776 -179.9851 0.0187 -0.0139 179.985 179.9896 -0.0115 -179.9898 0.0098 0.0066 -179.9938 0.0035 -179.9998 179.9999 -0.0035 179.9969 -0.0021 0.0007 -179.9983 -179.993 0.0049 0.0081 -179.994 -179.9967 -0.0288 0.0065 179.9744 0.004 -179.9924 -179.9992 0.0044 0.0015 -179.9944 -179.9981 0.006 179.9931 0.0004 -0.0048 -179.9975 -179.9976 0.0017 0.0014 -179.9993 -0.0016 179.9969 179.9947 -0.0068 -179.9979 -0.002 -0.0051 179.9908 179.998 -0.0005 -0.0013 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6930 LenP2D= 23299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.08D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01229 0.01346 0.01459 0.01618 0.01636 0.01706 0.01738 0.01793 0.01813 0.01857 0.01880 0.01880 0.01911 0.02003 0.02026 0.02032 0.02053 0.02089 0.02092 0.02142 0.02155 0.02170 0.02203 0.15144 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16052 0.16084 0.17433 0.22471 0.22525 0.23395 0.23793 0.24442 0.24640 0.24864 0.25000 0.25014 0.25069 0.26654 0.28118 0.34130 0.34252 0.34800 0.34964 0.35243 0.35380 0.35570 0.37210 0.38045 0.39133 0.40449 0.40685 0.41467 0.42030 0.43052 0.43542 0.43669 0.44266 0.44321 0.45432 0.47013 0.47231 0.47279 0.47925 0.48219 0.50599 0.88108 RFO step: Lambda=-3.32341660D-06. 1 2 0.00092448 0.00000064 0.00000042 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.44798 2.40277 2.65143 2.65419 1.93633 2.62901 1.91988 1.91974 2.77022 2.70783 2.68959 2.71108 2.69629 2.67212 2.80078 2.68018 2.64202 2.06817 2.67723 2.07414 2.64328 2.06475 2.65154 2.06874 2.70643 2.07127 2.67545 2.06582 2.20377 2.07980 1.99962 2.11447 2.10571 2.06300 2.07388 2.17009 2.03922 2.08841 2.13868 2.05610 2.07687 2.08413 2.12218 2.11789 2.10882 2.05647 2.09777 2.17987 2.00554 2.13429 2.08806 2.06084 2.10026 2.08779 2.09513 2.09129 2.11207 2.07982 2.11197 2.05566 2.11556 2.11351 2.09818 2.07149 2.09893 2.09725 2.08700 2.07055 2.06875 2.14389 2.05431 2.12256 2.10631 0.00008 -3.14150 -3.14151 0.00009 -3.14117 -0.00024 0.00042 3.14135 0.00021 -3.14142 3.14140 -0.00024 -0.00004 3.14151 -3.14155 -0.00001 0.00007 -3.14153 -3.14159 -0.00001 3.14154 -0.00003 0.00003 -3.14155 -0.00014 3.14150 3.14149 -0.00005 -3.14152 0.00006 0.00003 -3.14157 3.14157 -0.00002 -0.00001 3.14158 3.14116 0.00027 -0.00048 -3.14137 0.00003 3.14159 -3.14151 0.00004 -0.00002 -3.14159 3.14156 -0.00001 3.14157 0.00002 -0.00002 -3.14158 3.14158 0.00000 0.00000 -3.14158 0.00000 3.14158 -3.14156 0.00003 -3.14156 0.00001 -0.00001 3.14156 -3.14159 0.00001 -0.00001 3.14159 0.00023 -0.00027 0.00051 0.00035 -0.00014 0.00005 -0.00010 -0.00012 -0.00016 -0.00007 -0.00008 -0.00004 0.00025 -0.00013 -0.00002 -0.00017 -0.00006 0.00008 0.00010 -0.00017 -0.00014 -0.00011 0.00032 -0.00003 0.00000 -0.00012 -0.00027 -0.00014 -0.00030 0.00005 0.00025 0.00003 0.00007 -0.00010 0.00025 -0.00030 0.00005 0.00003 -0.00013 0.00010 -0.00011 0.00005 0.00006 -0.00007 0.00002 0.00005 -0.00011 -0.00009 0.00020 0.00000 -0.00008 0.00008 -0.00013 0.00011 0.00003 -0.00029 0.00010 0.00019 -0.00006 -0.00004 0.00010 -0.00014 0.00004 0.00010 -0.00007 0.00000 0.00007 -0.00019 -0.00013 0.00032 -0.00010 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00098 0.00042 0.00004 -0.00067 0.00002 -0.00009 -0.00009 -0.00007 0.00009 0.00003 -0.00011 0.00001 -0.00003 -0.00012 -0.00020 -0.00016 -0.00001 -0.00005 0.00002 -0.00004 -0.00018 -0.00009 0.00001 0.00003 -0.00015 -0.00002 -0.00030 -0.00008 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00001 0.00009 -0.00008 0.00005 0.00003 -0.00008 -0.00011 0.00007 0.00004 -0.00030 0.00018 0.00012 -0.00002 -0.00039 0.00041 0.00002 0.00014 -0.00016 0.00003 -0.00002 0.00000 -0.00033 0.00025 0.00008 -0.00002 -0.00007 0.00009 0.00003 0.00004 -0.00008 0.00006 -0.00010 0.00004 -0.00035 -0.00023 0.00058 -0.00034 0.00013 0.00020 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00059 -0.00035 0.00122 0.00118 -0.00033 0.00017 -0.00013 -0.00020 -0.00055 -0.00017 -0.00016 -0.00011 0.00064 -0.00024 0.00009 -0.00030 -0.00007 0.00027 0.00028 -0.00042 -0.00017 -0.00026 0.00074 -0.00011 0.00011 -0.00031 -0.00046 -0.00035 -0.00107 -0.00004 0.00111 0.00023 0.00043 -0.00066 0.00094 -0.00119 0.00025 -0.00010 -0.00049 0.00059 -0.00027 0.00009 0.00018 -0.00026 0.00004 0.00021 -0.00045 -0.00030 0.00076 -0.00007 -0.00053 0.00060 -0.00052 0.00052 0.00000 -0.00118 0.00031 0.00087 -0.00023 -0.00031 0.00054 -0.00060 0.00012 0.00048 -0.00031 -0.00003 0.00034 -0.00064 -0.00043 0.00107 -0.00029 0.00001 0.00028 -0.00034 -0.00036 -0.00022 -0.00024 -0.00142 0.00092 -0.00154 0.00080 -0.00008 -0.00004 0.00005 0.00009 0.00018 0.00033 -0.00006 0.00009 -0.00026 -0.00023 -0.00003 -0.00001 0.00019 0.00016 -0.00005 -0.00008 0.00044 0.00027 0.00029 0.00013 -0.00022 -0.00015 -0.00008 -0.00001 0.00009 0.00004 0.00006 0.00002 0.00152 -0.00094 0.00167 -0.00078 -0.00011 0.00002 -0.00027 -0.00014 0.00005 0.00000 0.00009 0.00003 -0.00002 -0.00006 0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00007 0.00003 0.00006 -0.00010 -0.00008 -0.00004 0.00001 0.00000 0.00005 -0.00002 -0.00005 0.00002 0.00000 0.00157 0.00007 0.00125 0.00051 -0.00031 0.00008 -0.00022 -0.00027 -0.00046 -0.00014 -0.00027 -0.00010 0.00060 -0.00036 -0.00010 -0.00045 -0.00008 0.00022 0.00030 -0.00046 -0.00035 -0.00035 0.00076 -0.00008 -0.00004 -0.00033 -0.00076 -0.00043 -0.00111 -0.00008 0.00119 0.00019 0.00039 -0.00058 0.00093 -0.00110 0.00017 -0.00006 -0.00046 0.00051 -0.00038 0.00016 0.00022 -0.00056 0.00022 0.00033 -0.00048 -0.00070 0.00117 -0.00005 -0.00039 0.00044 -0.00050 0.00050 0.00000 -0.00151 0.00056 0.00095 -0.00026 -0.00038 0.00064 -0.00057 0.00016 0.00041 -0.00025 -0.00013 0.00038 -0.00099 -0.00066 0.00165 -0.00063 0.00014 0.00048 -0.00033 -0.00035 -0.00021 -0.00023 -0.00139 0.00089 -0.00150 0.00078 -0.00010 -0.00006 0.00007 0.00011 0.00018 0.00032 -0.00006 0.00008 -0.00025 -0.00023 -0.00003 -0.00001 0.00018 0.00015 -0.00005 -0.00008 0.00043 0.00027 0.00029 0.00013 -0.00022 -0.00015 -0.00008 -0.00001 0.00008 0.00004 0.00006 0.00002 0.00148 -0.00092 0.00164 -0.00076 -0.00011 0.00002 -0.00026 -0.00014 0.00005 0.00000 0.00009 0.00003 -0.00002 -0.00006 0.00002 -0.00002 0.00004 0.00000 -0.00002 -0.00007 0.00003 0.00006 -0.00010 -0.00007 -0.00004 0.00001 0.00000 0.00006 -0.00002 -0.00005 0.00002 -0.00001 3.44955 2.40284 2.65268 2.65470 1.93602 2.62909 1.91966 1.91947 2.76976 2.70768 2.68931 2.71098 2.69690 2.67176 2.80068 2.67973 2.64194 2.06839 2.67753 2.07368 2.64293 2.06441 2.65230 2.06866 2.70639 2.07094 2.67469 2.06538 2.20266 2.07972 2.00081 2.11466 2.10609 2.06243 2.07481 2.16899 2.03939 2.08836 2.13822 2.05661 2.07649 2.08429 2.12240 2.11733 2.10904 2.05681 2.09729 2.17918 2.00672 2.13424 2.08766 2.06128 2.09976 2.08829 2.09513 2.08978 2.11263 2.08077 2.11172 2.05528 2.11619 2.11294 2.09835 2.07190 2.09869 2.09712 2.08738 2.06956 2.06808 2.14554 2.05368 2.12270 2.10680 -0.00025 3.14134 3.14146 -0.00014 3.14063 0.00064 -0.00108 -3.14106 0.00011 -3.14148 3.14146 -0.00013 0.00014 -3.14135 3.14157 0.00008 -0.00017 3.14142 3.14157 -0.00002 -3.14146 0.00012 -0.00003 3.14155 0.00029 -3.14141 -3.14140 0.00008 3.14145 -0.00009 -0.00004 -3.14158 -3.14154 0.00002 0.00005 -3.14158 -3.14054 -0.00065 0.00116 3.14105 -0.00007 -3.14158 3.14141 -0.00009 0.00003 -3.14159 -3.14154 0.00002 3.14156 -0.00004 0.00000 3.14159 -3.14157 0.00000 -0.00003 3.14154 0.00003 -3.14155 3.14153 -0.00004 3.14159 0.00002 0.00000 -3.14157 3.14158 -0.00003 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000114 0.003634 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.233288e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 15 16 17 16 9 7 9 18 14 25 26 6 7 10 8 12 11 9 13 15 19 14 20 16 21 17 22 15 23 17 24 1.8246 1.2715 1.4031 1.4045 1.0247 1.3912 1.016 1.0159 1.4659 1.4329 1.4233 1.4346 1.4268 1.414 1.4821 1.4183 1.3981 1.0944 1.4167 1.0976 1.3988 1.0926 1.4031 1.0947 1.4322 1.0961 1.4158 1.0932 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 7 7 9 14 14 25 6 6 7 5 5 8 3 3 5 6 6 9 2 2 3 5 5 15 7 7 14 6 6 16 8 8 17 4 4 11 10 10 14 1 1 12 13 13 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 18 18 25 26 26 7 10 10 8 12 12 5 11 11 9 13 13 3 8 8 15 19 19 14 20 20 16 21 21 17 22 22 11 15 15 14 23 23 12 17 17 16 24 24 126.2667 119.1637 114.5696 121.1503 120.6482 118.2015 118.8247 124.3369 116.8385 119.6572 122.5372 117.8056 118.9959 119.4119 121.5921 121.3464 120.8263 117.8273 120.1934 124.8974 114.9092 122.2857 119.6368 118.0775 120.3359 119.6218 120.0423 119.822 121.0129 119.1651 121.0071 117.7804 121.2124 121.0953 120.2171 118.6876 120.2601 120.1636 119.5763 118.6338 118.5305 122.8356 117.7033 121.6138 120.6829 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 18 18 7 7 18 18 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 13 13 6 6 9 9 5 5 19 19 7 7 20 20 6 6 21 21 8 8 22 22 4 4 11 11 1 1 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 9 9 9 9 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 5 11 5 11 2 8 2 8 11 15 11 15 8 12 8 12 3 11 3 11 15 19 15 19 9 13 9 13 16 21 16 21 14 20 14 20 2 3 2 3 17 22 17 22 14 23 14 23 4 15 4 15 1 17 1 17 16 24 16 24 10 23 10 23 13 24 13 0.0045 180.0053 180.0045 0.0053 180.0242 -0.014 0.0243 -180.014 0.012 -179.9903 179.9887 -0.0136 -0.0021 -180.0046 180.0022 -0.0003 0.0042 180.0033 180.0002 -0.0007 -180.0027 -0.0019 0.0015 180.0023 -0.008 -180.0051 -180.0057 -0.0027 180.0043 0.0036 0.0018 -179.9989 -180.0015 -0.0013 -0.0006 -180.0005 -180.0249 0.0154 -0.0277 180.0125 0.002 -180.0004 180.0048 0.0025 -0.001 -179.9996 -180.0019 -0.0004 179.9988 0.0011 -0.0013 180.001 -180.001 -0.0002 -0.0003 180.0005 -0.0003 -180.0008 180.0022 0.0017 180.002 0.0005 -0.0003 -180.0017 180.0002 0.0006 -0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.60489999999987 AuxInfo=1/0/N:17,15,13,10,12,11,16,14,5,8,6,7,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s6;s8;s4s11;s10s14;s1s12;s13s16;s3;s10;s11;s12;s13;s15;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.740725 0.000000 6.751908 2.257325 0.000000 9.114938 7.100000 4.844109 0.000000 5.193566 4.109077 2.441949 4.219565 0.000000 4.004843 3.658993 2.836262 5.671225 1.451843 0.000000 6.466028 3.563874 1.406196 3.694311 1.423272 2.489005 0.000000 4.494591 2.407683 2.461645 6.474143 2.478710 1.415420 2.861892 0.000000 5.962925 1.217628 1.430197 6.158743 2.896000 2.514064 2.500301 1.469209 0.000000 5.440478 5.521848 3.716412 3.683262 1.416074 2.515075 2.427695 3.790154 4.310944 0.000000 7.664196 4.680151 2.424351 2.419910 2.470857 3.789151 1.406801 4.268305 3.763329 2.816113 0.000000 2.685738 4.835504 4.252326 6.548829 2.509645 1.416390 3.796653 2.430853 3.792419 2.966062 4.979306 0.000000 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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 0.74381 1.22405 0.97438 1.00986 1.08694 0.92649 1.79647 1.79036 1.80214 0.22737 0.22780 0.22765 0.84871 0.77146 0.91263 0.80038 0.67949 0.96395 1.13241 0.85927 0.96711 0.84052 1.29375 1.08832 1.03771 0.41858 0.21859 0.37089 1.15918 0.83104 0.82399 0.77767 0.97797 0.97639 1.15519 0.16415 0.14153 0.47634 1.15900 0.83141 0.81245 0.74782 0.95629 0.99138 1.22344 0.18902 0.22321 0.56443 1.17418 0.81384 0.74209 0.44291 0.90502 0.90950 0.85058 -0.15449 -0.14846 0.23355 1.17433 0.81370 0.75574 0.43069 0.92715 0.92914 0.76078 -0.14677 -0.23014 0.20930 1.17436 0.81383 0.76332 0.33223 0.94034 0.85180 0.78891 -0.13715 -0.06370 0.18589 1.17424 0.81381 0.74731 0.47166 0.92488 0.90501 0.82025 -0.04775 -0.14689 0.24018 1.17446 0.81385 0.79060 0.19690 0.84797 0.91728 0.75902 0.22500 0.11082 0.16510 1.17434 0.81396 0.75078 0.55319 0.94104 0.93466 0.75416 0.06082 0.11612 0.23831 1.17417 0.81413 0.73294 0.55663 0.90689 0.91334 0.86503 0.21993 0.17861 0.29003 1.17427 0.81395 0.74461 0.52978 0.90990 0.94512 0.79708 -0.01597 0.19079 0.23068 1.17437 0.81396 0.75510 0.56448 0.92503 0.96186 0.73254 0.05901 0.14495 0.21566 1.17443 0.81405 0.77106 0.31288 0.83369 0.95821 0.76988 -0.07954 -0.32035 0.17444 1.17426 0.81410 0.74005 0.55063 0.92455 0.91047 0.82458 0.20852 0.10837 0.26938 1.17440 0.81386 0.75290 0.64096 0.91485 0.85354 0.82224 -0.00736 -0.03453 0.25059 1.17432 0.81405 0.74971 0.52678 0.95364 0.90179 0.78547 0.16954 -0.04746 0.23202 0.48935 0.18726 0.51943 0.26662 0.51896 0.24941 0.51644 0.23933 0.50916 0.21503 0.51895 0.25170 0.51382 0.22515 0.50167 0.18939 0.50113 0.18687 -6.0420 -2.1663 -0.0027 6.4186 -75.1315 -108.9964 -110.2281 0.7548 0.0158 -0.0042 22.9871 -10.8777 -12.1094 0.7548 0.0158 -0.0042 -222.5917 -0.8150 -0.0044 -82.1271 31.4524 -0.0914 -14.8552 23.6670 0.0008 0.0042 -3600.7194 -2023.9104 -117.7132 401.9484 0.5844 167.6586 -0.0067 0.1362 0.0498 -1007.4393 -873.4174 -345.5974 0.0082 0.0513 62.5659 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 0 235.60489999999987 AuxInfo=1/0/N:17,15,13,10,12,11,16,14,5,8,6,7,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s6;s8;s4s11;s10s14;s1s12;s13s16;s3;s10;s11;s12;s13;s15;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.875204 0.000000 6.845267 2.320710 0.000000 9.304227 7.192725 4.877497 0.000000 5.313806 4.200653 2.443575 4.271375 0.000000 4.118030 3.725763 2.820410 5.736280 1.465936 0.000000 6.586639 3.637826 1.403077 3.733043 1.432921 2.495542 0.000000 4.616797 2.443278 2.433701 6.529936 2.507673 1.434642 2.866678 0.000000 6.097938 1.271490 1.404537 6.191076 2.931021 2.543048 2.504562 1.482111 0.000000 5.592978 5.618766 3.718781 3.722227 1.423267 2.555069 2.433200 3.839007 4.351307 0.000000 7.798135 4.748695 2.432427 2.445091 2.485083 3.806706 1.414025 4.279733 3.763591 2.817018 0.000000 2.780599 4.892466 4.246287 6.647318 2.536675 1.426817 3.820201 2.450248 3.825434 3.036276 5.018885 0.000000 4.091068 2.879384 3.725034 7.936354 3.813489 2.480945 4.284707 1.418290 2.484093 5.033588 5.697237 2.827342 0.000000 7.976335 6.044615 3.731284 1.391213 2.880235 4.345073 2.455645 5.173240 4.957419 2.454357 1.416731 5.283025 6.570224 0.000000 6.959115 6.396722 4.221708 2.447886 2.471053 3.834737 2.818636 4.977320 5.179980 1.398097 2.450768 4.434032 6.271546 1.432181 0.000000 1.824591 5.084291 5.058421 8.007797 3.804299 2.444869 4.939236 2.792206 4.273465 4.433513 6.239311 1.398764 2.412530 6.630957 5.830557 0.000000 2.793068 4.282367 4.889134 8.608903 4.341902 2.876420 5.165502 2.455741 3.787167 5.296662 6.561635 2.471560 1.403135 7.218156 6.652576 1.415787 0.000000 7.848076 2.475693 1.024659 4.964868 3.370261 3.844868 2.102316 3.347671 2.054133 4.532261 2.618584 5.270346 4.527849 4.029454 4.803306 6.048734 5.779205 0.000000 4.931599 6.294394 4.617191 4.588780 2.182659 2.803346 3.433874 4.223588 5.027361 1.094430 3.911190 2.728806 5.208911 3.434321 2.143082 4.083118 5.176561 5.501907 0.000000 8.747146 4.818314 2.659112 2.695546 3.472497 4.671964 2.176788 4.890262 4.063489 3.914558 1.097588 5.970106 6.277459 2.183758 3.451224 7.116015 7.284908 2.400617 5.008771 0.000000 2.879305 5.872142 4.923295 6.462961 2.794306 2.199110 4.213202 3.454580 4.733002 2.740736 5.206266 1.092621 3.919321 5.172166 4.085493 2.154053 3.446666 5.938461 2.069383 6.244311 0.000000 4.973990 2.513937 4.032198 8.603929 4.665063 3.455069 4.878416 2.158079 2.642634 5.970346 6.257017 3.921516 1.094730 7.276097 7.135310 3.421218 2.181565 4.648224 6.236579 6.683386 5.013755 0.000000 7.392053 7.481194 5.317774 2.684912 3.459090 4.719907 3.914700 5.957165 6.253875 2.167030 3.444203 5.089090 7.194245 2.191375 1.096067 6.479912 7.439903 5.883963 2.464014 4.359352 4.532812 8.107147 0.000000 2.921299 4.953558 5.866468 9.701869 5.435037 3.969432 6.233248 3.454640 4.667915 6.365730 7.636253 3.455325 2.184475 8.311208 7.731638 2.186106 1.093183 6.705672 6.183517 8.330075 4.335337 2.543480 8.495349 0.000000 10.073082 7.264685 5.009435 1.015957 4.881473 6.319777 4.075318 6.940074 6.390811 4.553069 2.670649 7.356330 8.358351 2.104737 3.375837 8.678623 9.156231 4.885942 5.491163 2.488260 7.276893 8.924804 3.698710 10.242667 0.000000 9.611079 8.102011 5.781313 1.015885 4.861851 6.317042 4.551768 7.249210 7.047710 4.044430 3.365976 7.068994 8.631385 2.099622 2.654878 8.458948 9.187814 5.939938 4.733239 3.707933 6.734001 9.367740 2.457253 10.278414 1.743466 0.000000 0.7049561 0.2625693 0.1913127 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6910 LenP2D= 23156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.18D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.34036454826 -1144.30690223047 0.033462317798 -1144.50632790474 -0.199425674274 -1144.56822437111 -0.061896466372 -1144.64102889640 -0.072804525285 -1144.64415871567 -0.003129819274 -1144.64547965152 -0.001320935847 -1144.64562956197 -0.000149910456 -1144.64563782536 -0.000008263383 -1144.64582777508 -0.000189949722 -1144.64582763768 0.000000137399 -1144.64582799195 -0.000000354270 -1144.64582820109 -0.000000209138 -1144.64582822951 -0.000000028424 -1144.64582823044 -0.000000000924 -1144.64582823057 -0.000000000136 -1144.64582823057 -0.000000000002 -1144.64582823057 0.000000000005 -1144.64582823 18 1.140775059510e+03 -5.075208458562e+03 1.596155410950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37710697e+00 -8.52273127e-01 -1.04823074e-03 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026141051 -0.035599641 -0.000004048 0.035868444 0.068541171 0.000014515 0.007790190 -0.020739863 0.000017932 0.002738910 -0.000156732 -0.000006328 -0.000136057 -0.002625630 0.000001921 -0.004315818 -0.002829665 -0.000000137 0.000620561 0.012609176 -0.000004353 0.001440017 0.005942020 0.000023806 -0.044830434 -0.043200167 -0.000060857 0.012172053 -0.003103796 -0.000002441 0.005649118 -0.006413981 0.000002539 -0.008057273 -0.000133944 0.000003809 0.000128515 0.012006169 0.000005635 -0.009146639 -0.003558456 0.000006787 -0.008124710 0.002517025 0.000001126 -0.011598733 0.015898661 0.000001888 0.006768210 0.003078990 -0.000003230 0.004120328 0.000583432 0.000005898 -0.002896737 -0.000449154 0.000001416 -0.004518783 0.006916565 -0.000000394 0.002671437 -0.001954863 -0.000002588 -0.001687352 -0.000254503 -0.000004244 -0.004011202 -0.005726221 0.000000296 0.003213376 -0.000460135 0.000000875 -0.006042857 0.010871716 -0.000003937 -0.003955615 -0.011758174 0.000004114 0.068541171 0.013429342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.65753928553 -1144.65757544410 -0.000036158576 -1144.65755372793 0.000021716176 -1144.65761359116 -0.000059863238 -1144.65761637905 -0.000002787891 -1144.65761649391 -0.000000114858 -1144.65761655214 -0.000000058224 -1144.65761655244 -0.000000000298 -1144.65761655271 -0.000000000275 -1144.65761655272 -0.000000000015 -1144.65761655273 -0.000000000005 -1144.65761655 11 1.140009626856e+03 -5.045465714124e+03 1.581693169817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74383 1.22402 0.97465 1.01023 1.08794 0.92994 1.79565 1.78957 1.80233 0.22783 0.22833 0.22792 0.83323 0.75547 0.91172 0.82240 0.71423 0.98061 1.13251 0.85919 0.97126 0.86335 1.27520 1.05981 1.04147 0.42745 0.24533 0.38839 1.15915 0.83106 0.82474 0.76531 0.98539 0.98406 1.15216 0.14872 0.13221 0.46711 1.15902 0.83141 0.81094 0.75881 0.94984 0.98434 1.22231 0.19003 0.22949 0.56290 1.17421 0.81386 0.74163 0.46216 0.89842 0.90513 0.84339 -0.16469 -0.14464 0.23392 1.17436 0.81374 0.75340 0.45916 0.91685 0.91970 0.76163 -0.14437 -0.22388 0.21283 1.17437 0.81385 0.76220 0.34198 0.93530 0.84708 0.79423 -0.13970 -0.05920 0.18802 1.17429 0.81383 0.74682 0.49367 0.92149 0.89714 0.80918 -0.05278 -0.15508 0.24198 1.17449 0.81391 0.78708 0.23060 0.84674 0.90278 0.75140 0.24402 0.09807 0.17626 1.17436 0.81399 0.75042 0.56483 0.93064 0.93335 0.75266 0.06971 0.11720 0.24068 1.17420 0.81415 0.73228 0.56636 0.89940 0.90831 0.86076 0.21367 0.16658 0.29067 1.17430 0.81397 0.74572 0.54370 0.90183 0.94423 0.79104 -0.01488 0.19227 0.23452 1.17439 0.81397 0.75563 0.57279 0.91869 0.95956 0.73006 0.05716 0.14645 0.21657 1.17444 0.81407 0.76982 0.32187 0.83212 0.95311 0.76910 -0.08146 -0.30652 0.17686 1.17429 0.81412 0.74026 0.55925 0.91575 0.90569 0.81878 0.19612 0.10297 0.27181 1.17452 0.81388 0.74998 0.67248 0.88906 0.82243 0.81327 -0.02958 -0.03369 0.25009 1.17436 0.81408 0.75072 0.54190 0.95277 0.89240 0.77822 0.16649 -0.04308 0.23516 0.48939 0.18238 0.51835 0.26215 0.51350 0.26358 0.51401 0.23891 0.50825 0.21126 0.51447 0.26252 0.51102 0.22857 0.49464 0.19378 0.49430 0.19108 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 Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.059885 -0.263954 -0.449914 -0.699092 0.236608 0.356567 0.341868 0.109453 -0.025361 -0.347845 -0.626373 -0.326706 -0.345281 0.576605 -0.499056 -0.122443 -0.263031 0.328234 0.219505 0.222915 0.247079 0.280489 0.223008 0.260406 0.311581 0.314622 0.00000 -2.63309496e+00 -8.64872676e-01 -1.78233685e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6927 -2.1983 -0.0005 7.0444 -75.4125 -110.7220 -110.8319 1.5689 0.0016 -0.0008 23.5763 -11.7332 -11.8431 1.5689 0.0016 -0.0008 -241.2594 -4.1603 -0.0052 -88.8634 35.9641 -0.0148 -16.9640 24.4116 0.0057 0.0073 -3725.9905 -2093.5143 -118.9005 441.7311 0.0166 183.5745 0.1568 -0.0177 0.1564 -1049.1979 -904.6373 -355.1019 0.0385 -0.0093 67.0720 0 -1144.6576166 4.778E-9 2.497E-4 17.5283915,-8.7233139,-8.8050776,1.1664392,0.0012187,-0.0005774 C01 [X(C13H9Cl1N2O1)] -2.633095 -0.8648727 -0.0001782 @ 0.000127483 -0.000195701 -0.000000528 -0.000103317 -0.000247985 -0.000035261 -0.000231367 0.000923593 -0.000020648 -0.000031570 0.000017325 -0.000004951 0.000090523 0.000267687 0.000001281 -0.000110560 0.000229236 -0.000000889 -0.000362476 -0.000726182 -0.000007017 0.000266384 0.000088093 -0.000027030 0.000391731 -0.000117935 0.000088562 -0.000035123 0.000038130 -0.000000450 -0.000009335 0.000420360 -0.000000703 0.000160616 -0.000805957 0.000002362 -0.000281207 0.000247208 -0.000004973 0.000201942 -0.000170022 0.000003886 -0.000089410 -0.000127695 0.000000066 -0.000408817 0.000890434 -0.000000155 0.000421190 -0.000616222 0.000002042 -0.000008848 -0.000171945 0.000001020 0.000107641 -0.000023661 -0.000000794 0.000055006 -0.000162318 -0.000000612 0.000002333 0.000117027 0.000000481 -0.000072048 -0.000002555 0.000000951 0.000083044 0.000091987 -0.000000212 -0.000138860 0.000011084 0.000000346 -0.000003234 -0.000121809 0.000001517 -0.000021720 0.000147825 0.000001710 235.60489999999987 AuxInfo=1/0/N:17,15,13,10,12,11,16,14,5,8,6,7,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s6;s8;s4s11;s10s14;s1s12;s13s16;s3;s10;s11;s12;s13;s15;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000278040 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:17,15,13,10,12,11,16,14,5,8,6,7,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s6;s8;s4s11;s10s14;s1s12;s13s16;s3;s10;s11;s12;s13;s15;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5517.inp" -scrdir="/scratch/" chk=000278040-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 000278040 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000931 0.000238 0.005777 0.001700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.445635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.1052654590 196 456 196 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:17,15,13,10,12,11,16,14,5,8,6,7,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s6;s8;s4s11;s10s14;s1s12;s13s16;s3;s10;s11;s12;s13;s15;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.875204 0.000000 6.845267 2.320710 0.000000 9.304227 7.192724 4.877497 0.000000 5.313806 4.200653 2.443575 4.271375 0.000000 4.118029 3.725763 2.820411 5.736281 1.465937 0.000000 6.586639 3.637826 1.403078 3.733043 1.432920 2.495542 0.000000 4.616798 2.443277 2.433701 6.529936 2.507673 1.434642 2.866678 0.000000 6.097938 1.271490 1.404537 6.191076 2.931021 2.543049 2.504563 1.482110 0.000000 5.592978 5.618766 3.718782 3.722227 1.423268 2.555070 2.433200 3.839008 4.351307 0.000000 7.798135 4.748695 2.432428 2.445091 2.485083 3.806707 1.414025 4.279732 3.763591 2.817018 0.000000 2.780598 4.892467 4.246288 6.647318 2.536676 1.426817 3.820201 2.450249 3.825434 3.036276 5.018885 0.000000 4.091069 2.879384 3.725035 7.936355 3.813489 2.480946 4.284708 1.418290 2.484093 5.033589 5.697238 2.827343 0.000000 7.976334 6.044615 3.731284 1.391213 2.880235 4.345074 2.455645 5.173240 4.957418 2.454357 1.416730 5.283025 6.570225 0.000000 6.959114 6.396722 4.221708 2.447886 2.471053 3.834737 2.818636 4.977319 5.179980 1.398097 2.450767 4.434032 6.271547 1.432181 0.000000 1.824591 5.084292 5.058421 8.007797 3.804299 2.444868 4.939236 2.792207 4.273466 4.433513 6.239311 1.398764 2.412530 6.630957 5.830557 0.000000 2.793069 4.282367 4.889134 8.608903 4.341902 2.876420 5.165503 2.455742 3.787168 5.296663 6.561635 2.471561 1.403136 7.218156 6.652576 1.415787 0.000000 7.848075 2.475693 1.024659 4.964868 3.370261 3.844868 2.102316 3.347670 2.054133 4.532261 2.618584 5.270346 4.527849 4.029454 4.803306 6.048734 5.779205 0.000000 4.931599 6.294394 4.617191 4.588780 2.182658 2.803345 3.433873 4.223588 5.027361 1.094429 3.911189 2.728806 5.208911 3.434321 2.143081 4.083118 5.176561 5.501906 0.000000 8.747145 4.818313 2.659112 2.695546 3.472496 4.671964 2.176788 4.890261 4.063489 3.914558 1.097588 5.970106 6.277459 2.183758 3.451224 7.116015 7.284908 2.400617 5.008771 0.000000 2.879305 5.872142 4.923295 6.462961 2.794306 2.199109 4.213202 3.454580 4.733002 2.740736 5.206265 1.092620 3.919321 5.172166 4.085493 2.154053 3.446666 5.938461 2.069384 6.244310 0.000000 4.973991 2.513936 4.032198 8.603929 4.665063 3.455069 4.878416 2.158079 2.642633 5.970346 6.257017 3.921516 1.094730 7.276096 7.135310 3.421219 2.181566 4.648223 6.236579 6.683386 5.013755 0.000000 7.392053 7.481194 5.317775 2.684912 3.459090 4.719907 3.914700 5.957165 6.253876 2.167030 3.444203 5.089090 7.194246 2.191375 1.096067 6.479912 7.439903 5.883963 2.464014 4.359352 4.532813 8.107147 0.000000 2.921300 4.953558 5.866468 9.701869 5.435037 3.969432 6.233248 3.454640 4.667915 6.365730 7.636254 3.455325 2.184475 8.311208 7.731638 2.186106 1.093183 6.705672 6.183518 8.330074 4.335337 2.543480 8.495350 0.000000 10.073082 7.264685 5.009435 1.015957 4.881473 6.319778 4.075318 6.940074 6.390811 4.553069 2.670649 7.356330 8.358351 2.104738 3.375837 8.678623 9.156232 4.885942 5.491163 2.488260 7.276893 8.924804 3.698710 10.242667 0.000000 9.611078 8.102012 5.781314 1.015885 4.861851 6.317043 4.551768 7.249210 7.047710 4.044430 3.365975 7.068994 8.631386 2.099622 2.654878 8.458948 9.187815 5.939939 4.733239 3.707934 6.734001 9.367741 2.457253 10.278414 1.743466 0.000000 C13H9ClN2O 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 0 235.60489999999987 AuxInfo=1/0/N:17,15,13,10,12,11,16,14,5,8,6,7,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s3s8;s5;s7;s6;s8;s4s11;s10s14;s1s12;s13s16;s3;s10;s11;s12;s13;s15;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7049560 0.2625693 0.1913126 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= 7750 NPrTT= 39723 LenC2= 6910 LenP2D= 23156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.18D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.36536532919 -1143.82863812154 0.536727207646 -1144.33282088807 -0.504182766534 -1144.61200247203 -0.279181583960 -1144.63495862572 -0.022956153685 -1144.65635177706 -0.021393151343 -1144.65750111920 -0.001149342142 -1144.65768190568 -0.000180786473 -1144.65774558592 -0.000063680242 -1144.65775056596 -0.000004980046 -1144.65767391593 0.000076650035 -1144.65767349117 0.000000424763 -1144.65767416186 -0.000000670698 -1144.65767420548 -0.000000043614 -1144.65767427778 -0.000000072307 -1144.65767428154 -0.000000003758 -1144.65767428161 -0.000000000070 -1144.65767428165 -0.000000000034 -1144.65767428165 -0.000000000001 -1144.65767428 19 1.140008727226e+03 -5.045463066553e+03 1.581691399586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 9.32D+02 1.82D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 1.37D+02 2.17D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 9.13D-01 1.38D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 8.70D-04 3.63D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 3.29D-07 4.58D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 2.26D-11 4.39D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 5.77D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.437 -17.927 199.625 0.002 0.020 63.497 589.360 -59.192 467.264 -0.001 0.049 94.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1451S 2018-03-25T21:10:26.000+02:00 -100.70544 -18.73327 -14.04918 -14.02828 -10.00602 -9.97447 -9.97229 -9.97020 -9.94142 -9.92563 -9.92471 -9.92313 -9.92163 -9.92152 -9.91916 -9.91607 -9.91463 -9.18449 -7.01018 -6.99661 -6.99615 -0.95040 -0.87684 -0.85967 -0.81600 -0.78009 -0.76617 -0.71628 -0.69301 -0.68764 -0.66756 -0.60074 -0.58858 -0.58450 -0.54924 -0.51889 -0.51351 -0.49913 -0.47248 -0.45653 -0.43702 -0.43121 -0.40974 -0.40223 -0.40142 -0.39618 -0.39186 -0.36651 -0.35712 -0.35566 -0.35062 -0.34126 -0.32469 -0.31310 -0.31072 -0.29897 -0.27121 -0.26694 -0.24354 -0.22644 -0.20877 -0.20739 -0.18356 -0.07821 -0.07032 -0.04474 -0.01693 -0.00847 0.01826 0.04047 0.05843 0.07864 0.08136 0.08542 0.10581 0.12846 0.13946 0.14289 0.14746 0.15177 0.15682 0.17130 0.18509 0.19796 0.20058 0.21159 0.22328 0.23972 0.24323 0.24398 0.27046 0.27280 0.27450 0.27472 0.28076 0.28498 0.29990 0.30438 0.30942 0.32357 0.32710 0.33739 0.33929 0.35749 0.36539 0.36672 0.36751 0.37153 0.37487 0.39052 0.39427 0.39551 0.40292 0.41201 0.41730 0.41789 0.43188 0.44330 0.44944 0.46367 0.46991 0.50166 0.50729 0.51289 0.51807 0.52114 0.53127 0.54667 0.57386 0.58959 0.60932 0.62749 0.64311 0.65517 0.65543 0.65668 0.67097 0.68756 0.69225 0.70139 0.72497 0.78291 0.78303 0.80184 0.81220 0.81980 0.85063 0.86319 0.87320 0.88859 0.90740 0.92004 0.94953 0.97411 0.98385 0.98851 1.00713 1.01604 1.04125 1.07670 1.11058 1.12690 1.13040 1.15285 1.16807 1.21680 1.21906 1.24435 1.30009 1.32885 1.41045 1.43302 1.44570 1.48464 1.72038 5.87266 5.90657 5.91025 8.81999 22.22921 22.43152 22.49600 22.55259 22.55881 22.58557 22.61108 22.67577 22.69235 22.70956 22.73699 22.76514 22.79943 31.47184 31.50235 41.57607 217.72344 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 Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.059937 -0.263933 -0.449598 -0.699024 0.236531 0.356429 0.341210 0.109179 -0.025499 -0.347441 -0.626194 -0.326641 -0.345111 0.576593 -0.499078 -0.122390 -0.262934 0.328230 0.219461 0.222857 0.247119 0.280502 0.223043 0.260401 0.311586 0.314641 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 Cl O N N C C C C C C C C C C C C C -0.059937 -0.263933 -0.121369 -0.072797 0.236531 0.356429 0.341210 0.109179 -0.025499 -0.127980 -0.403337 -0.079522 -0.064609 0.576593 -0.276035 -0.122390 -0.002533 0.00000 2.47018344e+00 -1.25703194e+00 1.79090478e-04 2.98437024e+02 -1.79271886e+01 1.99624552e+02 1.56203327e-03 2.02936507e-02 6.34974642e+01 -0.0026 -0.0018 -0.0014 4.7467 6.9744 12.8699 64.1501 82.7719 107.1056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.1186 82.7694 107.1048 129.8677 165.8436 251.1904 251.6817 266.3195 285.1777 326.5757 334.2312 387.7242 393.3343 407.6490 408.0309 441.6850 451.0242 457.3137 560.6751 564.9386 571.9022 627.5160 628.4866 644.0754 672.4458 702.1157 717.3113 748.1090 776.3697 796.0500 811.7374 813.2715 841.8512 854.9260 876.0305 945.0507 958.1707 987.0667 1006.2141 1043.7890 1074.4892 1093.5792 1137.1447 1155.7253 1217.5922 1244.9776 1269.1101 1291.1272 1313.3833 1339.4610 1374.9256 1388.8876 1406.5789 1433.0201 1451.8667 1488.1249 1536.9485 1547.2039 1587.4152 1603.3030 1627.6436 1643.4476 1651.5068 3115.9799 3130.5298 3155.2344 3158.3300 3171.8954 3178.0562 3514.4355 3563.4204 3703.1223 5.2293 4.9381 8.2973 9.3697 4.6566 5.5674 5.5946 5.1177 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