Gaussian 09 GINC-KIMIK2020 CBGUSER 000269029 EM64L-G09RevD.01 28-Feb-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 199.57279999999992 0 1 AuxInfo=1/0/N:7,6,12,13,10,11,5,14,8,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27ClO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4;s2s3s4;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s6;s3;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21650.inp" -scrdir="/scratch/" chk=000269029.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 000269029 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 9 5 9 19 8 9 23 6 15 16 7 17 18 20 21 22 10 11 12 24 13 25 14 26 14 27 1.7251 1.2184 1.4885 1.419 1.0189 1.4288 1.4249 1.0213 1.5359 1.118 1.1132 1.5247 1.1097 1.1095 1.0964 1.0976 1.0948 1.4131 1.4082 1.3944 1.0874 1.3934 1.0975 1.3967 1.0905 1.3979 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 8 8 9 3 3 3 6 6 15 5 5 5 7 7 17 6 6 6 20 20 21 4 4 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 19 19 9 23 23 6 15 16 15 16 16 7 17 18 17 18 18 20 21 22 21 22 22 10 11 11 3 4 4 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 116.9056 113.7813 119.013 124.7674 115.566 118.9098 113.383 108.5932 106.8789 109.7586 111.0083 106.9708 113.1585 108.6032 109.8353 109.6409 110.1717 105.1067 111.7886 110.9073 112.1579 107.0981 107.6853 106.9315 116.9567 122.6752 120.3549 122.6902 123.5145 113.7123 119.7278 120.8967 119.3755 119.6602 120.4107 119.9284 119.1431 120.3699 120.487 119.3444 120.2037 120.4519 119.068 119.1629 121.769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 19 19 19 5 5 19 19 9 9 23 23 8 8 23 23 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 9 9 9 9 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 15 16 6 15 16 2 4 2 4 10 11 10 11 2 3 2 3 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 12 86.8494 -35.4298 -150.5105 -58.0319 179.6889 64.6083 14.7172 -168.4899 157.7062 -25.5009 174.2678 -7.0501 4.3841 -176.9338 2.356 -174.4066 171.9276 -4.835 70.2144 -167.7994 -53.359 -168.1561 -46.1699 68.2705 -50.1105 71.8756 -173.684 55.8676 175.3166 -65.1993 -65.5359 53.9131 173.3972 179.2558 -61.2951 58.189 178.4109 -1.5436 -0.3037 179.7419 -178.3887 1.9147 0.2501 -179.4465 0.1396 -179.9226 -179.9052 0.0326 -0.0345 -179.9828 179.6636 -0.2847 -179.9872 0.0773 0.0751 -179.8604 179.9337 -0.1308 -0.1181 179.8174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32717 LenC2= 5714 LenP2D= 18830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00231 0.00319 0.00440 0.00793 0.01089 0.01321 0.01428 0.01758 0.01942 0.02036 0.02061 0.02114 0.02125 0.02137 0.02147 0.02152 0.03526 0.04190 0.04802 0.05285 0.05477 0.05532 0.05588 0.08550 0.09645 0.12284 0.12938 0.15748 0.15952 0.15991 0.15997 0.16001 0.16004 0.16008 0.16043 0.16162 0.21414 0.21955 0.21990 0.22325 0.22745 0.23045 0.24628 0.24930 0.25013 0.25896 0.29045 0.29412 0.30325 0.32151 0.32302 0.32647 0.32717 0.33488 0.33962 0.34117 0.34173 0.34463 0.34709 0.34914 0.35291 0.35761 0.40849 0.41385 0.41799 0.42649 0.44123 0.44493 0.44676 0.46197 0.47645 0.49445 0.55677 0.87884 RFO step: Lambda=-1.39436732D-08. 1 2 3 0.00206733 0.00000272 0.00000000 0.00000122 0.00000041 0.00000041 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 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 3.45335 2.39640 2.78318 2.63614 1.92837 2.68296 2.66532 1.93141 2.92516 2.08499 2.09344 2.91765 2.09409 2.09056 2.09233 2.08764 2.09119 2.68851 2.68748 2.66326 2.07422 2.66684 2.06199 2.66032 2.06672 2.65894 2.06730 2.11179 2.06090 2.10629 2.22912 2.00635 2.04756 1.98557 1.85933 1.89354 1.91483 1.91906 1.88840 1.98316 1.88079 1.89608 1.91305 1.92290 1.86365 1.94172 1.93902 1.94358 1.87839 1.88753 1.87057 2.04811 2.15322 2.08185 2.14023 2.16498 1.97793 2.10992 2.09655 2.07671 2.09076 2.08228 2.11014 2.07410 2.10311 2.10598 2.09224 2.09141 2.09954 2.08009 2.08559 2.11750 1.70949 -0.40245 -2.43193 -1.33441 2.83683 0.80736 0.02400 -3.12702 3.06536 -0.08565 3.13939 -0.00361 0.01799 -3.12501 -0.02419 3.12698 3.09680 -0.03522 1.08400 -3.07594 -1.06294 -3.11857 -0.99532 1.01768 -1.04370 1.07955 3.09256 1.01135 3.10373 -1.09571 -1.09383 0.99854 3.08229 -3.13968 -1.04731 1.03644 3.13904 -0.00253 -0.00121 3.14041 -3.13796 0.00620 0.00220 -3.13683 -0.00054 3.14111 3.14103 -0.00051 -0.00145 -3.14148 3.13753 -0.00250 -3.14136 0.00132 0.00018 -3.14032 -3.14083 -0.00033 -0.00080 3.13970 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 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 0.00007 -0.00009 -0.00004 -0.00001 -0.00001 0.00007 0.00006 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00009 -0.00010 0.00006 -0.00001 -0.00005 0.00006 0.00000 -0.00004 0.00008 0.00006 -0.00006 -0.00004 0.00003 -0.00005 0.00006 0.00003 -0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00005 -0.00001 -0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00001 -0.00003 -0.00003 0.00007 0.00206 0.00201 0.00203 0.00152 0.00147 0.00149 -0.00026 -0.00012 0.00029 0.00043 -0.00152 -0.00164 -0.00101 -0.00114 0.00011 -0.00004 -0.00040 -0.00055 -0.00018 -0.00016 -0.00018 -0.00018 -0.00017 -0.00018 -0.00023 -0.00021 -0.00023 -0.00008 -0.00012 -0.00012 -0.00005 -0.00009 -0.00009 -0.00002 -0.00005 -0.00005 -0.00028 -0.00034 -0.00016 -0.00022 0.00023 0.00048 0.00010 0.00035 0.00008 0.00002 0.00014 0.00008 0.00003 0.00000 -0.00022 -0.00025 0.00003 0.00006 0.00009 0.00012 -0.00009 -0.00012 -0.00005 -0.00008 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00012 0.00001 -0.00010 0.00002 0.00002 -0.00004 -0.00005 -0.00010 0.00016 0.00004 -0.00005 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00006 -0.00001 -0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00179 0.00183 0.00181 0.00153 0.00158 0.00156 -0.00027 -0.00023 0.00000 0.00004 0.00004 -0.00015 -0.00001 -0.00019 -0.00002 -0.00007 0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00013 -0.00017 -0.00012 -0.00014 -0.00019 -0.00014 -0.00012 -0.00010 -0.00011 -0.00010 -0.00008 -0.00010 -0.00011 -0.00009 -0.00011 -0.00014 -0.00013 0.00004 0.00005 0.00013 0.00018 -0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00008 -0.00003 0.00001 0.00000 0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00020 -0.00009 -0.00004 0.00000 -0.00003 0.00002 -0.00005 -0.00013 0.00024 0.00010 -0.00011 -0.00005 0.00001 -0.00003 0.00008 0.00000 -0.00006 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00011 -0.00002 -0.00009 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00384 0.00384 0.00385 0.00305 0.00305 0.00305 -0.00053 -0.00035 0.00028 0.00047 -0.00148 -0.00179 -0.00102 -0.00133 0.00009 -0.00010 -0.00038 -0.00057 -0.00018 -0.00021 -0.00017 -0.00031 -0.00034 -0.00030 -0.00037 -0.00040 -0.00036 -0.00020 -0.00021 -0.00023 -0.00016 -0.00017 -0.00019 -0.00013 -0.00014 -0.00016 -0.00042 -0.00047 -0.00012 -0.00017 0.00036 0.00066 0.00004 0.00034 0.00009 0.00001 0.00013 0.00005 0.00006 0.00003 -0.00024 -0.00028 0.00002 0.00002 0.00010 0.00010 -0.00010 -0.00010 -0.00006 -0.00006 3.45340 2.39632 2.78315 2.63615 1.92837 2.68299 2.66536 1.93140 2.92513 2.08498 2.09349 2.91766 2.09409 2.09058 2.09233 2.08764 2.09120 2.68851 2.68749 2.66328 2.07422 2.66684 2.06198 2.66031 2.06672 2.65895 2.06730 2.11199 2.06081 2.10626 2.22912 2.00632 2.04758 1.98552 1.85920 1.89378 1.91493 1.91896 1.88836 1.98317 1.88075 1.89616 1.91305 1.92284 1.86366 1.94173 1.93902 1.94361 1.87837 1.88754 1.87054 2.04808 2.15323 2.08188 2.14034 2.16496 1.97784 2.10990 2.09656 2.07672 2.09075 2.08228 2.11015 2.07408 2.10312 2.10598 2.09222 2.09144 2.09952 2.08008 2.08557 2.11753 1.71334 -0.39861 -2.42808 -1.33136 2.83988 0.81041 0.02346 -3.12736 3.06564 -0.08519 3.13791 -0.00540 0.01697 -3.12634 -0.02410 3.12688 3.09642 -0.03579 1.08382 -3.07615 -1.06311 -3.11888 -0.99566 1.01738 -1.04407 1.07915 3.09219 1.01115 3.10351 -1.09595 -1.09399 0.99837 3.08210 -3.13981 -1.04745 1.03627 3.13862 -0.00299 -0.00133 3.14025 -3.13760 0.00686 0.00224 -3.13649 -0.00045 3.14112 3.14116 -0.00046 -0.00138 -3.14146 3.13730 -0.00278 -3.14134 0.00135 0.00028 -3.14022 -3.14093 -0.00043 -0.00086 3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.008490 0.002067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.639583e-08 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 9 5 9 19 8 9 23 6 15 16 7 17 18 20 21 22 10 11 12 24 13 25 14 26 14 27 1.8274 1.2681 1.4728 1.395 1.0204 1.4198 1.4104 1.0221 1.5479 1.1033 1.1078 1.544 1.1081 1.1063 1.1072 1.1047 1.1066 1.4227 1.4222 1.4093 1.0976 1.4112 1.0912 1.4078 1.0937 1.4071 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 9 8 8 9 3 3 3 6 6 15 5 5 5 7 7 17 6 6 6 20 20 21 4 4 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 19 19 9 23 23 6 15 16 15 16 16 7 17 18 17 18 18 20 21 22 21 22 22 10 11 11 3 4 4 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 120.9966 118.0812 120.6817 127.719 114.9552 117.3164 113.7648 106.5318 108.4918 109.7117 109.9543 108.1975 113.6268 107.7611 108.6371 109.6099 110.1738 106.7792 111.2524 111.0974 111.3591 107.6236 108.1473 107.1759 117.3482 123.3703 119.2815 122.6261 124.0445 113.327 120.8895 120.1236 118.9869 119.7916 119.306 120.9022 118.8369 120.4991 120.664 119.8762 119.8291 120.2946 119.1803 119.4955 121.3241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 9 9 9 19 19 19 5 5 19 19 9 9 23 23 8 8 23 23 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 9 9 9 9 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 15 16 6 15 16 2 4 2 4 10 11 10 11 2 3 2 3 7 17 18 7 17 18 7 17 18 20 21 22 20 21 22 20 21 22 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 97.9468 -23.0589 -139.3391 -76.456 162.5383 46.2581 1.3748 -179.1649 175.6322 -4.9075 179.8739 -0.2067 1.031 -179.0497 -1.3858 179.1628 177.4335 -2.0179 62.1084 -176.2384 -60.9017 -178.681 -57.0278 58.3089 -59.7994 61.8538 177.1905 57.9463 177.8305 -62.7797 -62.6718 57.2124 176.6022 -179.8905 -60.0063 59.3835 179.8537 -0.1447 -0.0691 179.9324 -179.7921 0.3552 0.1258 -179.7269 -0.0309 179.9723 179.9675 -0.0293 -0.0829 -179.9938 179.7674 -0.1435 -179.9866 0.0759 0.0102 -179.9273 -179.9565 -0.0191 -0.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.57279999999992 AuxInfo=1/0/N:7,6,12,13,10,11,5,14,8,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27ClO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4;s2s3s4;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s6;s3;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.778213 0.000000 8.204472 2.316393 0.000000 5.927470 2.330660 2.381244 0.000000 9.334454 2.783248 1.488454 3.736713 0.000000 9.857696 3.516308 2.527640 4.439226 1.535869 0.000000 10.614423 4.713561 3.157135 5.011501 2.554526 1.524724 0.000000 4.500375 2.917019 3.741508 1.428783 4.995282 5.636870 6.305835 0.000000 6.880736 1.218377 1.419036 1.424915 2.478056 3.301663 4.178091 2.528581 0.000000 3.989965 4.310578 4.782675 2.422560 6.158306 6.782230 7.243899 1.413105 3.767772 0.000000 3.992257 2.790611 4.406202 2.489378 5.389356 5.969667 6.890467 1.408217 3.005128 2.447695 0.000000 2.695902 5.271653 6.083745 3.707544 7.402874 7.991879 8.524992 2.428022 4.949872 1.394371 2.816204 0.000000 2.698188 4.123720 5.791263 3.749063 6.776523 7.315264 8.226223 2.422097 4.396511 2.811873 1.393374 2.441455 0.000000 1.725089 5.178080 6.487739 4.202590 7.649501 8.205319 8.941024 2.775288 5.182887 2.406626 2.409279 1.396689 1.397887 0.000000 9.167440 2.409060 2.127591 3.997597 1.118012 2.183991 3.503861 5.061200 2.593161 6.344050 5.184574 7.480466 6.526844 7.540863 0.000000 10.191643 3.738667 2.101628 4.469734 1.113180 2.196345 2.756943 5.792291 3.332247 6.861296 6.294221 8.153516 7.681876 8.492933 1.793223 0.000000 10.634850 4.120784 3.454694 5.404392 2.162812 1.109703 2.166485 6.535937 4.158007 7.750965 6.708719 8.915533 8.026944 9.019218 2.413208 2.597184 0.000000 9.124369 3.119957 2.742127 4.092334 2.178611 1.109513 2.173135 5.117411 3.047985 6.288516 5.322311 7.404923 6.604883 7.523545 2.574630 3.109321 1.761880 0.000000 8.484632 3.185507 1.018902 2.564937 2.115840 2.785553 2.891256 3.991468 2.110528 4.804071 4.891705 6.170199 6.236706 6.761193 3.009460 2.468185 3.824873 3.046664 0.000000 11.402833 5.341997 3.531350 5.622777 2.801270 2.183584 1.096443 6.990742 4.763731 7.897109 7.639823 9.226297 9.006233 9.702339 3.767214 2.547285 2.561095 3.098009 3.226130 0.000000 11.183426 5.457818 4.155983 5.821021 3.504897 2.173495 1.097644 7.030541 5.026520 7.955057 7.541003 9.183101 8.826619 9.555048 4.329001 3.762247 2.474414 2.528979 3.892748 1.764849 0.000000 10.044858 4.659136 2.929225 4.445548 2.877659 2.186881 1.094774 5.742369 3.898444 6.527045 6.497310 7.827309 7.801271 8.371435 3.922173 3.148395 3.092680 2.526440 2.361964 1.769188 1.761612 0.000000 6.402737 3.216357 2.523718 1.021343 3.997293 4.707002 4.990743 2.084242 2.116749 2.534154 3.369117 3.925159 4.506066 4.706963 4.472348 4.546689 5.747218 4.507687 2.328570 5.499093 5.838145 4.269961 0.000000 4.843868 4.846112 4.801603 2.641352 6.257645 6.887035 7.137322 2.181114 4.062340 1.087366 3.437141 2.148049 3.899222 3.391031 6.607719 6.840659 7.921207 6.503773 4.611662 7.711393 7.872795 6.314524 2.307669 0.000000 4.859607 2.069578 4.104303 2.747348 4.826738 5.379918 6.478851 2.179994 2.700534 3.444163 1.097534 3.913723 2.161489 3.406380 4.453392 5.781859 5.989960 4.723942 4.765547 7.228211 7.105917 6.253646 3.749860 4.348854 0.000000 2.845361 6.312232 6.942465 4.582351 8.316054 8.898929 9.319736 3.421080 5.901336 2.161247 3.906638 1.090499 3.426859 2.164574 8.460099 9.015897 9.860342 8.334358 6.923874 9.996719 9.969670 8.548052 4.618317 2.479102 5.004151 0.000000 2.848331 4.556354 6.485838 4.643074 7.311105 7.802334 8.833082 3.414793 5.067782 3.903101 2.159245 3.427170 1.091292 2.165941 6.923923 8.251364 8.402092 7.045406 7.029987 9.636356 9.383834 8.507339 5.478522 4.990423 2.489972 4.322985 0.000000 2.1884021 0.1939633 0.1868827 -9.95712 -9.94942 -9.93365 -9.91394 -9.91357 -9.90885 -9.90055 -9.89961 -9.89209 -9.17865 -7.00385 -6.99051 -6.99007 -0.98932 -0.87007 -0.84186 -0.82015 -0.76091 -0.71329 -0.69081 -0.66509 -0.62423 -0.57995 -0.56605 -0.53744 -0.52821 -0.51358 -0.48884 -0.44014 -0.42565 -0.41815 -0.40736 -0.39695 -0.39600 -0.38765 -0.38611 -0.36304 -0.36170 -0.35260 -0.33922 -0.32140 -0.31969 -0.30780 -0.30498 -0.30119 -0.26405 -0.25499 -0.23601 -0.23032 -0.21634 -0.18622 -0.04232 -0.03650 0.01051 0.02806 0.03544 0.07115 0.09379 0.09784 0.10486 0.10541 0.11476 0.12261 0.14259 0.14281 0.15199 0.15631 0.16215 0.17197 0.17945 0.18383 0.19701 0.20846 0.21312 0.22360 0.22899 0.25451 0.26952 0.27156 0.27632 0.28338 0.29158 0.29209 0.30327 0.30769 0.31594 0.32160 0.32700 0.34536 0.35061 0.35880 0.36388 0.36576 0.38037 0.39109 0.40328 0.40637 0.41779 0.42378 0.42931 0.43695 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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 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 -100.69735 -18.73981 -14.04063 -14.02400 -10.03297 -9.95712 -9.94942 -9.93365 -9.91394 -9.91357 -9.90885 -9.90055 -9.89961 -9.89209 -9.17865 -7.00385 -6.99051 -6.99007 -0.98932 -0.87007 -0.84186 -0.82015 -0.76091 -0.71329 -0.69081 -0.66509 -0.62423 -0.57995 -0.56605 -0.53744 -0.52821 -0.51358 -0.48884 -0.44014 -0.42565 -0.41815 -0.40736 -0.39695 -0.39600 -0.38765 -0.38611 -0.36304 -0.36170 -0.35260 -0.33922 -0.32140 -0.31969 -0.30780 -0.30498 -0.30119 -0.26405 -0.25499 -0.23601 -0.23032 -0.21634 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2.343818 0.000000 9.547160 2.843961 1.472796 3.727701 0.000000 10.260364 3.674317 2.530343 4.594669 1.547927 0.000000 10.834614 4.794247 3.106882 5.055301 2.587572 1.543953 0.000000 4.646188 2.989949 3.714276 1.419759 5.017420 5.829276 6.354243 0.000000 7.057464 1.268118 1.394985 1.410427 2.496241 3.439389 4.219511 2.540708 0.000000 4.108643 4.392308 4.744846 2.428097 6.154411 6.939698 7.237499 1.422700 3.779259 0.000000 4.120542 2.898728 4.435820 2.501892 5.498894 6.262261 7.040726 1.422155 3.065745 2.454749 0.000000 2.798212 5.389564 6.075778 3.732935 7.443598 8.204169 8.558475 2.463542 4.994372 1.409337 2.841977 0.000000 2.802016 4.255629 5.833850 3.774223 6.908687 7.637133 8.390306 2.451211 4.473407 2.819213 1.411232 2.453814 0.000000 1.827436 5.315206 6.514699 4.236952 7.749449 8.490515 9.052576 2.818753 5.254413 2.425273 2.439181 1.407781 1.407050 0.000000 9.363069 2.401662 2.076350 3.926951 1.103329 2.183003 3.530326 5.040953 2.548905 6.311227 5.252978 7.499813 6.631167 7.618300 0.000000 10.310893 3.760442 2.105069 4.390544 1.107803 2.189458 2.842391 5.734504 3.302156 6.771558 6.323749 8.101881 7.729296 8.502133 1.791083 0.000000 11.158253 4.354027 3.452139 5.578053 2.161155 1.108147 2.181790 6.785512 4.326948 7.954580 7.101737 9.198365 8.469638 9.407635 2.469512 2.507404 0.000000 9.681305 3.302665 2.786820 4.404293 2.171274 1.106278 2.187634 5.470013 3.276102 6.628738 5.744278 7.798976 7.059579 7.967939 2.490581 3.091906 1.777540 0.000000 8.559237 3.246054 1.020449 2.510831 2.150663 2.976697 3.037880 3.926704 2.107141 4.695249 4.905507 6.089446 6.249368 6.734813 2.980918 2.432509 3.949911 3.360579 0.000000 11.520351 5.418093 3.464288 5.566590 2.846996 2.202048 1.107214 6.940492 4.758098 7.765801 7.718040 9.135269 9.092674 9.711507 3.846684 2.653664 2.556346 3.114531 3.236506 0.000000 11.497042 5.571188 4.120568 5.930742 3.543804 2.198214 1.104733 7.153962 5.110025 8.025127 7.771217 9.299635 9.079169 9.755695 4.364016 3.841448 2.517753 2.543120 4.081591 1.785223 0.000000 10.112924 4.636409 2.841890 4.420802 2.885769 2.202938 1.106613 5.686254 3.857047 6.427128 6.509951 7.747072 7.813013 8.343337 3.885508 3.251415 3.110789 2.544082 2.532802 1.792694 1.779623 0.000000 6.523465 3.246557 2.460551 1.022058 3.933189 4.774403 4.941372 2.069968 2.087333 2.527211 3.376975 3.934193 4.521160 4.727382 4.366587 4.419409 5.806357 4.742400 2.194051 5.329990 5.848173 4.182106 0.000000 4.963930 4.912423 4.734974 2.644232 6.201659 6.973796 7.056785 2.190046 4.052840 1.097632 3.452490 2.165720 3.916813 3.417089 6.530055 6.699026 8.027154 6.787264 4.450738 7.485938 7.862847 6.167233 2.293294 0.000000 4.984641 2.173727 4.153964 2.747189 4.976082 5.711399 6.682097 2.175378 2.767476 3.440972 1.091157 3.933085 2.182631 3.433951 4.560158 5.856889 6.441784 5.150574 4.821657 7.385155 7.385463 6.307418 3.749098 4.351691 0.000000 2.930618 6.427511 6.920270 4.605983 8.332971 9.081338 9.312459 3.455647 5.937577 2.178728 3.935631 1.093660 3.444589 2.179076 8.462329 8.936635 10.105210 8.710770 6.814574 9.849619 10.044476 8.435988 4.623787 2.496383 5.026743 0.000000 2.930733 4.689315 6.546051 4.668974 7.477988 8.163929 9.042527 3.442769 5.154388 3.913166 2.173524 3.442466 1.093970 2.174746 7.067307 8.336886 8.911284 7.516625 7.070898 9.784755 9.685841 8.547868 5.496101 5.010749 2.515812 4.344853 0.000000 2.2232916 0.1859955 0.1786611 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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32717 LenC2= 5668 LenP2D= 18643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.58D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1032.50270668523 -1032.46025883934 0.042447845894 -1032.71715837845 -0.256899539109 -1032.68542584021 0.031732538237 -1032.80606033456 -0.120634494345 -1032.83030097843 -0.024240643877 -1032.83085876363 -0.000557785201 -1032.83102269849 -0.000163934856 -1032.83104389643 -0.000021197938 -1032.83098392274 0.000059973690 -1032.83098366029 0.000000262443 -1032.83098414815 -0.000000487856 -1032.83098418510 -0.000000036950 -1032.83098420259 -0.000000017484 -1032.83098420350 -0.000000000912 -1032.83098420353 -0.000000000031 -1032.83098420352 0.000000000006 -1032.83098420 17 1.029214898040e+03 -4.262368574047e+03 1.283008019364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55958790e+00 -1.49418921e+00 -4.44637161e-02 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046436920 0.009752187 -0.007150037 0.003396355 0.064278071 -0.005648439 0.001787889 0.011746448 -0.008715371 -0.002932790 0.008081039 0.002071732 0.002357121 0.005642341 0.013137092 -0.000646344 0.009104017 -0.003496272 -0.004258627 -0.001819677 -0.004875063 -0.017628764 -0.009716292 0.001191758 -0.005624719 -0.069935155 0.010124720 -0.003032635 0.001069585 0.000204590 -0.010082580 0.013416867 -0.000937255 0.003435606 -0.006942712 0.000857829 0.003164294 0.002928272 -0.000557494 -0.022611345 -0.003089854 0.003206006 0.002011191 -0.010534554 -0.002155230 0.000456421 0.001675005 -0.003840246 -0.000341183 -0.001279357 0.001622732 0.000538656 -0.000265904 0.002495065 0.002622530 -0.005749632 0.001799335 -0.004378837 -0.001088469 0.004954385 -0.001619725 -0.000452309 -0.004757560 0.005623290 -0.006103792 -0.000556059 -0.001929494 0.000340182 0.000046595 -0.002698162 -0.005696909 0.000972452 0.002919120 -0.005470984 0.000337858 0.002116688 -0.001410292 -0.000004175 0.000919128 0.001521879 -0.000328947 0.069935155 0.013091825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.84376732549 -1032.84378125989 -0.000013934402 -1032.84378122597 0.000000033923 -1032.84378130306 -0.000000077094 -1032.84378132162 -0.000000018556 -1032.84378132401 -0.000000002387 -1032.84378132407 -0.000000000062 -1032.84378132411 -0.000000000039 -1032.84378132 8 1.028685026188e+03 -4.235941553610e+03 1.270090830241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -100.695453 -18.735250 -14.047645 -14.031415 -10.035998 -9.964027 -9.959270 -9.936649 -9.921284 -9.920593 -9.916390 -9.906774 -9.900878 -9.894214 -9.174468 -7.000184 -6.986470 -6.986256 -0.965924 -0.873350 -0.846392 -0.800965 -0.753057 -0.711719 -0.689289 -0.670676 -0.628147 -0.583861 -0.569306 -0.540544 -0.532482 -0.516400 -0.493175 -0.441653 -0.427934 -0.415595 -0.406989 -0.398679 -0.395290 -0.386409 -0.384643 -0.363502 -0.356347 -0.347444 -0.337487 -0.320282 -0.318336 -0.309126 -0.300780 -0.299419 -0.262385 -0.254668 -0.236497 -0.222424 -0.216936 -0.191019 -0.047490 -0.042533 -0.008885 0.010218 0.019522 0.069956 0.091597 0.096013 0.097983 0.103816 0.111638 0.118584 0.138973 0.146964 0.152324 0.154223 0.158842 0.172401 0.176640 0.178312 0.192756 0.196633 0.207175 0.219299 0.228487 0.252866 0.266177 0.267802 0.273824 0.276591 0.287210 0.292398 0.300980 0.305480 0.317494 0.318193 0.326055 0.339527 0.346881 0.355347 0.358821 0.366736 0.373018 0.387248 0.399351 0.402438 0.409829 0.417039 0.418734 0.425362 0.444998 0.453374 0.458559 0.485892 0.500295 0.515240 0.535766 0.556305 0.584455 0.607494 0.614543 0.623181 0.634350 0.650040 0.673816 0.689403 0.695684 0.733501 0.773893 0.779635 0.799006 0.809130 0.834288 0.860463 0.883704 0.903420 0.913664 0.933331 0.952373 0.961065 0.981605 1.013627 1.022548 1.030653 1.058625 1.079176 1.093500 1.099746 1.114156 1.118851 1.152234 1.185000 1.228149 1.270612 1.300039 1.361794 1.416859 1.421601 1.486306 1.709585 5.882189 5.913285 5.916987 8.811428 22.265738 22.387841 22.493507 22.520195 22.564999 22.597615 22.617662 22.641762 22.684864 22.765649 31.462432 31.509485 41.551525 217.712839 137.016912 29.117705 22.045083 22.046286 15.960296 15.957436 15.956667 15.959233 15.955088 15.955025 15.954865 15.954534 15.958612 15.957942 21.398090 20.479150 20.497561 20.497450 2.324841 2.181892 1.944995 1.954926 2.269001 1.503546 1.613056 1.938147 1.622032 1.603146 1.545610 1.608028 1.455008 1.519644 1.297659 1.395953 1.545910 1.431186 1.260095 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-3.62624 -0.39245 0.14952 -0.26478 -0.70042 0.39359 0.02196 0.23675 -0.58324 -0.51949 0.34207 0.07095 -0.79668 0.52190 0.23768 0.16740 0.15240 0.08466 0.10363 -0.29745 -1.52642 0.77127 -0.79812 1.59713 -1.44363 -0.31212 0.62022 -0.41457 -0.56915 -0.85266 0.03207 0.23947 -0.97333 -2.33692 -2.55914 0.18210 1.31366 1.50194 1.28765 0.77213 -0.00041 0.10113 0.03629 -0.24106 -0.06469 0.00196 -0.00137 -0.10255 0.12548 -0.00586 -0.01493 -0.00259 -0.00385 0.07346 -0.03055 -0.03008 0.02137 -0.04932 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97451 1.01051 1.08635 0.92852 1.78274 1.80266 1.80222 0.22889 0.22738 0.22798 0.66831 0.92143 0.90984 0.58815 0.96350 0.97959 1.13250 0.85923 0.97019 0.85786 1.29643 1.01379 1.07853 0.44840 0.22624 0.41181 1.15912 0.83124 0.81827 0.70906 0.94862 0.96380 1.20643 0.12776 0.15020 0.50468 1.15908 0.83120 0.81717 0.74539 0.96292 0.97458 1.19455 0.15861 0.16178 0.48945 1.17433 0.81428 0.73321 0.62445 0.80342 0.91744 0.90874 0.07326 0.18503 0.12595 1.17431 0.81430 0.72737 0.60102 0.90625 0.87355 0.87333 0.15303 0.10161 0.11502 1.17426 0.81441 0.72516 0.67867 0.91086 0.87434 0.91616 0.22359 0.14875 0.22293 1.17440 0.81414 0.76690 0.29719 0.81280 0.94866 0.80703 -0.09447 -0.20645 0.18874 1.17448 0.81444 0.79218 0.11784 0.84942 0.85913 0.78497 0.10477 0.05380 0.15458 1.17433 0.81413 0.74688 0.54532 0.90925 0.91385 0.80570 0.11346 0.14795 0.26791 1.17435 0.81410 0.75257 0.54891 0.92971 0.92468 0.77104 0.05311 0.12830 0.22912 1.17438 0.81412 0.75412 0.51113 0.92202 0.91854 0.77558 0.05384 0.04166 0.22222 1.17439 0.81407 0.75347 0.53353 0.91017 0.93492 0.76912 -0.02705 0.10428 0.23281 1.17448 0.81403 0.74798 0.64440 0.75058 0.94378 0.84410 -0.03809 -0.01041 0.24818 0.50833 0.23082 0.51445 0.27790 0.51252 0.28371 0.51192 0.25963 0.49906 0.21518 0.51045 0.28287 0.51053 0.25934 0.51152 0.28327 0.49992 0.21298 0.51519 0.26532 0.50351 0.18269 0.51197 0.23559 0.51146 0.23593 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 Cl O N N C C C C C C C C C C H H H H H H H H H H H H H -0.070442 -0.294971 -0.419185 -0.494740 -0.360118 -0.339789 -0.689117 0.491066 0.294387 -0.438782 -0.325892 -0.187619 -0.199716 -0.119022 0.260845 0.207651 0.203762 0.228453 0.285759 0.206689 0.230131 0.205209 0.287099 0.219498 0.313796 0.252440 0.252607 0.00000 -1.74653629e+00 -1.68576882e+00 2.42677899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4393 -4.2848 0.6168 6.2006 -92.4680 -83.8756 -93.6752 3.1183 -0.3775 -3.0178 -2.4617 6.1307 -3.6690 3.1183 -0.3775 -3.0178 -214.9549 -18.1731 8.4897 -12.0558 -14.1717 12.6884 -38.1667 0.0146 6.6804 1.3700 -7087.0081 -515.2806 -265.9252 -159.6807 4.4837 -75.6580 -20.1835 6.5576 -2.4456 -1185.7655 -1207.3718 -142.1576 -16.5345 -11.1817 -26.2312 0 -1032.8437813 7.87E-9 1.184E-5 -1.8302343,4.5580146,-2.7277803,2.3183927,-0.28065,-2.243628 C01 [X(C10H13Cl1N2O1)] -1.7465363 -1.6857688 0.2426779 @ -0.000020224 -0.000007358 -0.000000774 0.000004265 -0.000032032 0.000005247 -0.000003640 0.000016679 -0.000027824 0.000011678 -0.000010888 -0.000001508 0.000004250 -0.000010621 0.000014525 -0.000003438 0.000004638 0.000012611 -0.000005212 0.000004276 -0.000002935 -0.000018483 -0.000005069 0.000002830 -0.000002762 0.000042181 0.000013720 0.000009601 -0.000002924 -0.000004796 0.000004900 0.000006350 -0.000006219 -0.000026073 -0.000006594 -0.000001785 -0.000023002 -0.000011732 0.000002400 0.000056346 0.000007573 -0.000008722 0.000005799 -0.000002770 -0.000001842 -0.000009042 0.000010546 0.000006494 0.000001587 0.000002546 0.000002845 0.000001389 0.000002231 -0.000000836 0.000001989 -0.000002935 -0.000007714 -0.000001828 0.000002176 0.000004223 -0.000001361 0.000005457 0.000001548 0.000002671 -0.000000133 -0.000000917 0.000000099 0.000000192 0.000002613 -0.000001382 -0.000005474 -0.000002580 0.000005656 -0.000000471 0.000003741 0.000001516 -0.000007026 -0.000003496 0.000004700 0.000001181 -0.000000848 199.57279999999992 AuxInfo=1/0/N:7,6,12,13,10,11,5,14,8,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27ClO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4;s2s3s4;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s6;s3;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000269029 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57279999999992 0 1 AuxInfo=1/0/N:7,6,12,13,10,11,5,14,8,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27ClO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4;s2s3s4;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s6;s3;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22314.inp" -scrdir="/scratch/" chk=000269029-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 000269029 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 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 (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| 0.000055 0.000015 0.031423 0.012465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.793915e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.3219002991 174 400 174 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:7,6,12,13,10,11,5,14,8,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27ClO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4;s2s3s4;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s6;s3;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.017754 0.000000 8.336654 2.337016 0.000000 6.064190 2.366445 2.343818 0.000000 9.547160 2.843960 1.472796 3.727700 0.000000 10.260365 3.674317 2.530343 4.594668 1.547927 0.000000 10.834614 4.794247 3.106882 5.055301 2.587573 1.543953 0.000000 4.646188 2.989949 3.714276 1.419759 5.017419 5.829275 6.354243 0.000000 7.057464 1.268118 1.394985 1.410427 2.496241 3.439389 4.219511 2.540708 0.000000 4.108643 4.392308 4.744845 2.428097 6.154411 6.939698 7.237499 1.422700 3.779258 0.000000 4.120542 2.898728 4.435820 2.501892 5.498894 6.262261 7.040726 1.422155 3.065745 2.454749 0.000000 2.798212 5.389564 6.075777 3.732935 7.443598 8.204168 8.558475 2.463542 4.994371 1.409336 2.841977 0.000000 2.802017 4.255630 5.833851 3.774224 6.908687 7.637133 8.390306 2.451212 4.473407 2.819213 1.411232 2.453814 0.000000 1.827436 5.315207 6.514699 4.236952 7.749449 8.490515 9.052576 2.818754 5.254413 2.425273 2.439181 1.407781 1.407050 0.000000 9.363070 2.401662 2.076351 3.926952 1.103329 2.183002 3.530326 5.040953 2.548906 6.311227 5.252979 7.499813 6.631168 7.618301 0.000000 10.310893 3.760442 2.105070 4.390544 1.107803 2.189458 2.842391 5.734504 3.302157 6.771559 6.323749 8.101882 7.729297 8.502133 1.791082 0.000000 11.158253 4.354027 3.452139 5.578053 2.161155 1.108147 2.181789 6.785512 4.326948 7.954580 7.101738 9.198365 8.469638 9.407636 2.469512 2.507403 0.000000 9.681305 3.302665 2.786820 4.404293 2.171275 1.106279 2.187634 5.470012 3.276103 6.628737 5.744278 7.798975 7.059579 7.967939 2.490582 3.091907 1.777540 0.000000 8.559237 3.246054 1.020449 2.510831 2.150663 2.976697 3.037880 3.926703 2.107141 4.695249 4.905507 6.089446 6.249369 6.734813 2.980919 2.432510 3.949911 3.360579 0.000000 11.520352 5.418093 3.464289 5.566590 2.846996 2.202047 1.107214 6.940492 4.758099 7.765801 7.718040 9.135269 9.092674 9.711508 3.846684 2.653664 2.556345 3.114531 3.236506 0.000000 11.497042 5.571189 4.120568 5.930742 3.543805 2.198214 1.104733 7.153962 5.110026 8.025127 7.771217 9.299635 9.079169 9.755695 4.364016 3.841449 2.517753 2.543120 4.081592 1.785222 0.000000 10.112924 4.636409 2.841890 4.420802 2.885769 2.202939 1.106613 5.686253 3.857047 6.427127 6.509951 7.747071 7.813014 8.343337 3.885509 3.251416 3.110789 2.544082 2.532803 1.792695 1.779623 0.000000 6.523466 3.246557 2.460550 1.022058 3.933189 4.774402 4.941372 2.069967 2.087333 2.527212 3.376975 3.934193 4.521161 4.727383 4.366588 4.419410 5.806356 4.742400 2.194051 5.329990 5.848173 4.182106 0.000000 4.963931 4.912423 4.734974 2.644232 6.201659 6.973796 7.056785 2.190046 4.052839 1.097632 3.452489 2.165720 3.916813 3.417089 6.530056 6.699027 8.027154 6.787264 4.450737 7.485938 7.862847 6.167233 2.293294 0.000000 4.984642 2.173726 4.153963 2.747189 4.976081 5.711399 6.682096 2.175378 2.767475 3.440971 1.091157 3.933085 2.182632 3.433952 4.560158 5.856888 6.441783 5.150573 4.821656 7.385154 7.385463 6.307417 3.749098 4.351690 0.000000 2.930618 6.427511 6.920270 4.605983 8.332970 9.081337 9.312458 3.455647 5.937577 2.178728 3.935630 1.093660 3.444589 2.179076 8.462330 8.936635 10.105210 8.710770 6.814574 9.849619 10.044476 8.435988 4.623787 2.496384 5.026744 0.000000 2.930734 4.689315 6.546051 4.668974 7.477988 8.163929 9.042527 3.442769 5.154388 3.913166 2.173524 3.442466 1.093970 2.174746 7.067307 8.336886 8.911284 7.516624 7.070898 9.784755 9.685842 8.547868 5.496101 5.010749 2.515813 4.344853 0.000000 C10H13ClN2O 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 0 199.57279999999992 AuxInfo=1/0/N:7,6,12,13,10,11,5,14,8,9,1,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27ClO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s4;s2s3s4;s8;s8;s10;s11;s1s12s13;s5;s5;s6;s6;s3;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2232916 0.1859955 0.1786611 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= 6555 NPrTT= 32717 LenC2= 5668 LenP2D= 18643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.58D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1032.52115224482 -1032.40239424462 0.118758000196 -1032.71228318970 -0.309888945081 -1032.71405052128 -0.001767331576 -1032.79254247864 -0.078491957361 -1032.84264615914 -0.050103680501 -1032.84331048588 -0.000664326743 -1032.84361205017 -0.000301564290 -1032.84365166008 -0.000039609907 -1032.84365490180 -0.000003241719 -1032.84379491163 -0.000140009829 -1032.84379521744 -0.000000305810 -1032.84379506287 0.000000154574 -1032.84379535404 -0.000000291179 -1032.84379536819 -0.000000014146 -1032.84379536901 -0.000000000819 -1032.84379536910 -0.000000000095 -1032.84379536913 -0.000000000027 -1032.84379536911 0.000000000020 -1032.84379537 19 1.028684926846e+03 -4.235941256245e+03 1.270090633731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595627. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.90D+02 1.45D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 8.23D+01 2.55D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 5.84D-01 1.57D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 9.03D-04 5.97D-03. 53 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 1.07D-07 3.11D-05. 7 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 6.12D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 1.18D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 386 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.688 -1.873 124.153 10.581 -5.724 72.788 354.869 -6.863 259.945 28.528 -20.411 109.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1108.300S 2018-02-28T20:57:38.000+01:00 -100.69546 -18.73525 -14.04765 -14.03142 -10.03600 -9.96403 -9.95927 -9.93665 -9.92129 -9.92060 -9.91639 -9.90678 -9.90088 -9.89421 -9.17447 -7.00019 -6.98647 -6.98626 -0.96593 -0.87335 -0.84639 -0.80097 -0.75306 -0.71172 -0.68929 -0.67068 -0.62815 -0.58386 -0.56931 -0.54055 -0.53248 -0.51640 -0.49318 -0.44165 -0.42794 -0.41560 -0.40699 -0.39868 -0.39529 -0.38641 -0.38464 -0.36350 -0.35635 -0.34745 -0.33749 -0.32028 -0.31834 -0.30913 -0.30078 -0.29942 -0.26239 -0.25467 -0.23650 -0.22243 -0.21694 -0.19102 -0.04749 -0.04254 -0.00889 0.01022 0.01952 0.06995 0.09159 0.09601 0.09798 0.10382 0.11164 0.11858 0.13897 0.14696 0.15232 0.15422 0.15884 0.17240 0.17663 0.17831 0.19275 0.19663 0.20716 0.21929 0.22848 0.25284 0.26616 0.26779 0.27381 0.27658 0.28721 0.29238 0.30097 0.30546 0.31749 0.31818 0.32605 0.33952 0.34688 0.35534 0.35882 0.36673 0.37301 0.38723 0.39934 0.40240 0.40982 0.41704 0.41873 0.42537 0.44500 0.45338 0.45856 0.48590 0.50029 0.51525 0.53577 0.55631 0.58445 0.60750 0.61455 0.62318 0.63435 0.65004 0.67381 0.68940 0.69568 0.73352 0.77390 0.77963 0.79900 0.80913 0.83429 0.86046 0.88371 0.90342 0.91367 0.93333 0.95237 0.96106 0.98160 1.01362 1.02254 1.03066 1.05862 1.07917 1.09348 1.09975 1.11415 1.11884 1.15223 1.18499 1.22815 1.27061 1.30003 1.36179 1.41685 1.42159 1.48631 1.70958 5.88219 5.91329 5.91698 8.81143 22.26573 22.38784 22.49351 22.52019 22.56499 22.59761 22.61766 22.64176 22.68486 22.76564 31.46243 31.50948 41.55152 217.71284 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 Cl O N N C C C C C C C C C C H H H H H H H H H H H H H -0.070441 -0.294928 -0.419180 -0.494675 -0.360139 -0.339754 -0.689092 0.490939 0.294286 -0.438783 -0.325840 -0.187624 -0.199682 -0.119020 0.260854 0.207653 0.203753 0.228445 0.285765 0.206679 0.230124 0.205201 0.287097 0.219491 0.313816 0.252447 0.252608 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 Cl O N N C C C C C C C C C C -0.070441 -0.294928 -0.133415 -0.207578 0.108368 0.092444 -0.047087 0.490939 0.294286 -0.219292 -0.012024 0.064823 0.052926 -0.119020 0.00000 -1.79372826e+00 1.63106080e+00 -2.70835793e-01 2.28687598e+02 -1.87313060e+00 1.24152684e+02 1.05805064e+01 -5.72356739e+00 7.27883543e+01 -0.0020 -0.0018 -0.0009 1.6767 4.4558 8.4660 12.9379 38.9504 51.1554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6469 38.8095 51.1485 71.2157 90.6055 120.2766 139.1805 216.8930 229.2270 245.5282 276.5362 305.5237 340.2008 364.5171 378.3145 411.7270 430.7129 492.1072 506.7275 576.7279 620.3089 653.5298 698.9199 700.5154 705.0555 763.6548 808.2915 826.9012 844.9088 869.6064 879.9459 930.9616 960.8722 979.8091 991.1985 1021.6922 1073.6503 1092.6847 1113.6163 1123.9485 1133.4253 1183.1267 1211.6388 1250.6592 1266.8728 1282.5547 1294.1406 1341.3796 1356.7025 1366.5209 1388.2403 1401.3980 1450.4374 1462.5337 1476.1801 1478.1022 1484.0336 1492.2203 1506.0541 1593.5810 1609.0521 1645.8916 2971.3141 2987.7719 2990.9156 3040.8314 3069.0165 3075.1491 3080.7536 3115.6806 3163.7332 3170.1666 3195.0919 3527.2784 3554.8002 3.7224 5.3146 4.4519 3.7522 3.0479 3.2455 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