Gaussian 09 GINC-KIMIK2025 CBGUSER 000233140 EM64L-G09RevD.01 14-Dec-2017 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 211.5834999999999 0 1 AuxInfo=1/0/N:10,14,15,12,13,7,6,8,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24ClO1NN2C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s5;s7;s2s3s5;s6;s1s8;s8;s11;s12;s13s14;s7;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19019.inp" -scrdir="/scratch/" chk=000233140.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 000233140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 14 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 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 5 5 5 6 7 7 8 8 10 10 10 11 12 12 13 13 14 14 15 11 9 4 9 20 6 6 7 9 10 8 16 11 12 17 18 19 13 14 21 15 22 15 23 24 1.7211 1.2058 1.3884 1.426 1.0123 1.3265 1.4924 1.3342 1.5134 1.4758 1.4736 1.1027 1.4024 1.4037 1.1026 1.1036 1.101 1.3966 1.3973 1.0907 1.3977 1.0907 1.3998 1.0903 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 6 6 7 4 4 5 5 5 8 7 7 11 2 2 3 6 6 6 17 17 18 1 1 8 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 20 20 6 7 9 9 5 10 10 8 16 16 11 12 12 3 5 5 17 18 19 18 19 19 8 13 13 14 21 21 15 22 22 15 23 23 14 24 24 112.9049 118.8107 128.2529 108.7073 132.1923 104.0653 123.7423 110.9528 123.9536 125.0857 125.164 120.3047 114.528 121.1584 120.167 118.656 124.9281 131.7034 103.3635 112.0544 110.7934 111.4967 107.2692 107.5781 107.42 119.1249 119.1575 121.7175 120.1083 119.7265 120.1652 118.9077 120.353 120.7393 120.3962 119.7359 119.8676 120.2137 119.7639 120.0223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 20 4 4 20 20 3 3 7 7 9 9 6 6 9 9 6 6 7 7 4 4 4 5 5 5 5 5 16 16 7 7 12 12 7 7 11 11 1 1 8 8 8 8 21 21 11 11 22 22 12 12 23 23 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 9 9 9 9 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 6 2 5 2 5 5 10 4 10 4 10 8 16 8 16 2 3 2 3 17 18 19 17 18 19 11 12 11 12 1 13 1 13 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 -0.6699 -178.7961 -179.9051 0.8265 -1.996 178.7355 0.1887 179.2108 -179.8067 1.1846 0.3087 -178.7 1.8916 -178.806 -178.243 1.0594 -179.8483 -0.6516 0.2545 179.4512 4.8437 -114.922 125.4921 -176.2723 63.962 -55.6239 -84.3877 97.2048 96.2744 -82.1332 1.8178 -178.2793 -179.7511 0.1518 178.5149 -1.5408 0.0678 -179.9879 179.6886 -0.4083 -0.2143 179.6888 -0.2217 179.9513 179.8343 0.0073 0.0573 179.9666 -179.8454 0.0639 0.1585 -179.7505 179.9853 0.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5825 LenP2D= 19721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.45D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00446 0.01007 0.01312 0.01376 0.01640 0.01813 0.02071 0.02084 0.02101 0.02105 0.02110 0.02114 0.02124 0.02157 0.02477 0.03648 0.04408 0.07216 0.07568 0.07904 0.13864 0.15401 0.15997 0.15999 0.16002 0.16023 0.16039 0.16098 0.16347 0.19231 0.21943 0.22504 0.23598 0.23995 0.24323 0.24860 0.24942 0.25056 0.25973 0.27657 0.30491 0.30795 0.33226 0.33375 0.33417 0.33606 0.34638 0.34727 0.34781 0.34797 0.35025 0.35103 0.39274 0.40575 0.41593 0.41738 0.44669 0.45591 0.45680 0.46057 0.46857 0.51451 0.56531 0.68317 0.89819 RFO step: Lambda=-2.65072919D-07. 1 2 3 0.00218227 0.00000250 0.00000000 0.00000208 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.45260 2.38513 2.67956 2.64248 1.92254 2.53633 2.78840 2.58668 2.87173 2.83612 2.79833 2.08517 2.68382 2.69569 2.08288 2.08679 2.08925 2.66238 2.66214 2.07093 2.66888 2.06687 2.67270 2.06858 2.06894 1.98992 2.07335 2.21906 1.86749 2.35078 1.83643 2.09401 1.93502 2.09220 2.25408 2.26267 1.99818 2.02172 2.18142 2.06253 2.03769 2.22620 2.26179 1.79519 1.90739 1.94496 1.94065 1.89544 1.89882 1.87541 2.10396 2.04186 2.13569 2.12434 2.06405 2.09460 2.08420 2.08999 2.10891 2.09187 2.09207 2.09922 2.09142 2.08706 2.10455 0.03632 3.13660 3.10937 -0.03587 0.01319 -3.13205 -0.01913 -3.10076 -3.07307 0.00146 -0.00196 3.07257 -0.10855 2.99300 3.11158 -0.07006 -3.12325 0.02209 -0.03949 3.10585 0.09503 -1.99988 2.19143 -2.97429 1.21399 -0.87789 -1.06189 2.14134 2.12020 -0.95976 -0.04263 -3.12005 3.03813 -0.03930 3.13673 -0.02612 0.05168 -3.11117 -3.07691 0.05121 0.00267 3.13080 -0.02756 3.12154 3.13565 0.00157 0.02349 -3.13687 -3.10448 0.01834 -0.01130 -3.13394 3.12275 0.00012 0.00001 -0.00006 0.00008 0.00001 0.00000 -0.00004 -0.00005 -0.00008 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00011 0.00003 0.00008 0.00001 0.00010 -0.00010 -0.00007 0.00005 0.00003 -0.00005 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00005 0.00008 0.00009 0.00005 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00009 0.00008 0.00008 0.00007 0.00004 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00017 0.00030 -0.00005 -0.00003 -0.00009 0.00015 -0.00015 0.00001 -0.00003 -0.00006 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00007 0.00000 0.00000 -0.00011 -0.00015 0.00025 0.00009 -0.00013 0.00005 0.00006 -0.00009 0.00009 -0.00001 -0.00006 0.00018 -0.00013 0.00016 -0.00009 -0.00009 -0.00002 -0.00002 0.00004 0.00011 -0.00010 0.00013 -0.00012 -0.00003 0.00000 0.00002 -0.00014 0.00009 0.00000 0.00005 -0.00005 -0.00004 0.00005 -0.00001 0.00005 0.00001 -0.00006 -0.00002 0.00007 -0.00005 0.00029 0.00005 -0.00022 -0.00035 0.00007 -0.00007 -0.00008 0.00024 0.00010 -0.00025 -0.00012 -0.00048 -0.00017 -0.00036 0.00008 -0.00011 0.00014 0.00028 -0.00006 0.00008 0.00186 0.00200 0.00198 0.00225 0.00239 0.00237 0.00134 0.00161 0.00153 0.00180 -0.00031 0.00022 -0.00057 -0.00004 -0.00009 -0.00013 0.00015 0.00011 0.00037 0.00029 -0.00013 -0.00022 -0.00009 -0.00012 -0.00005 -0.00008 0.00020 0.00004 0.00029 0.00013 -0.00009 0.00006 -0.00006 0.00009 0.00027 0.00017 -0.00003 -0.00002 0.00003 0.00003 -0.00019 0.00017 -0.00001 0.00009 -0.00011 0.00004 0.00007 0.00004 0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00011 0.00000 0.00000 0.00008 -0.00005 -0.00001 -0.00013 0.00015 -0.00003 -0.00010 0.00013 -0.00004 -0.00009 0.00041 -0.00030 -0.00012 0.00002 -0.00003 0.00001 0.00006 -0.00005 -0.00001 -0.00002 -0.00011 -0.00006 0.00005 0.00015 0.00000 0.00006 0.00003 -0.00007 0.00006 -0.00014 0.00008 0.00006 -0.00006 0.00000 -0.00007 0.00001 0.00007 0.00002 -0.00009 0.00008 -0.00086 -0.00014 0.00175 0.00118 0.00096 0.00039 0.00009 -0.00005 0.00024 0.00040 0.00061 0.00077 -0.00006 -0.00007 -0.00048 -0.00049 -0.00162 -0.00103 -0.00130 -0.00072 0.00201 0.00203 0.00214 0.00183 0.00185 0.00197 0.00136 0.00118 0.00137 0.00119 0.00014 -0.00030 0.00032 -0.00012 0.00018 0.00014 0.00002 -0.00003 -0.00022 -0.00016 0.00020 0.00026 0.00000 0.00006 0.00006 0.00011 -0.00017 -0.00004 -0.00023 -0.00010 0.00007 -0.00006 0.00001 -0.00012 0.00021 0.00000 0.00027 -0.00007 0.00000 -0.00006 -0.00003 0.00002 0.00001 0.00006 -0.00017 0.00001 0.00005 0.00006 0.00000 0.00006 -0.00006 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00020 0.00024 -0.00004 0.00002 0.00003 -0.00004 0.00004 0.00005 -0.00010 0.00036 -0.00011 -0.00025 0.00018 -0.00011 -0.00007 0.00004 -0.00007 0.00003 0.00009 -0.00021 0.00007 -0.00007 0.00012 0.00000 0.00009 -0.00010 0.00001 0.00006 -0.00009 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00056 -0.00009 0.00153 0.00083 0.00103 0.00032 0.00001 0.00019 0.00034 0.00014 0.00048 0.00028 -0.00024 -0.00044 -0.00040 -0.00060 -0.00148 -0.00075 -0.00136 -0.00064 0.00387 0.00403 0.00412 0.00408 0.00424 0.00433 0.00270 0.00279 0.00290 0.00299 -0.00016 -0.00007 -0.00025 -0.00016 0.00010 0.00001 0.00017 0.00008 0.00015 0.00013 0.00007 0.00005 -0.00008 -0.00006 0.00001 0.00004 0.00003 0.00000 0.00005 0.00003 -0.00002 0.00000 -0.00005 -0.00002 3.45281 2.38513 2.67983 2.64241 1.92254 2.53627 2.78837 2.58670 2.87173 2.83618 2.79816 2.08518 2.68387 2.69576 2.08287 2.08685 2.08919 2.66238 2.66210 2.07094 2.66886 2.06688 2.67275 2.06857 2.06894 1.98989 2.07315 2.21930 1.86745 2.35080 1.83645 2.09397 1.93507 2.09225 2.25397 2.26303 1.99806 2.02147 2.18160 2.06242 2.03762 2.22624 2.26171 1.79522 1.90747 1.94475 1.94072 1.89537 1.89894 1.87541 2.10404 2.04176 2.13570 2.12440 2.06397 2.09462 2.08423 2.08997 2.10890 2.09185 2.09209 2.09923 2.09142 2.08704 2.10457 0.03575 3.13651 3.11090 -0.03504 0.01421 -3.13173 -0.01913 -3.10057 -3.07273 0.00160 -0.00148 3.07285 -0.10878 2.99256 3.11118 -0.07066 -3.12473 0.02133 -0.04085 3.10521 0.09890 -1.99585 2.19555 -2.97021 1.21823 -0.87355 -1.05919 2.14413 2.12310 -0.95677 -0.04279 -3.12013 3.03787 -0.03947 3.13683 -0.02612 0.05185 -3.11109 -3.07676 0.05134 0.00274 3.13084 -0.02765 3.12148 3.13566 0.00161 0.02352 -3.13686 -3.10443 0.01837 -0.01132 -3.13393 3.12270 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000035 0.009043 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.239812e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 5 5 5 6 7 7 8 8 10 10 10 11 12 12 13 13 14 14 15 11 9 4 9 20 6 6 7 9 10 8 16 11 12 17 18 19 13 14 21 15 22 15 23 24 1.827 1.2622 1.418 1.3983 1.0174 1.3422 1.4756 1.3688 1.5197 1.5008 1.4808 1.1034 1.4202 1.4265 1.1022 1.1043 1.1056 1.4089 1.4087 1.0959 1.4123 1.0937 1.4143 1.0946 1.0948 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 9 3 6 6 7 4 4 5 5 5 8 7 7 11 2 2 3 6 6 6 17 17 18 1 1 8 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 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0.0|-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 9 20 4 4 20 20 3 3 7 7 9 9 6 6 9 9 6 6 7 7 4 4 4 5 5 5 5 5 16 16 7 7 12 12 7 7 11 11 1 1 8 8 8 8 21 21 11 11 22 22 12 12 23 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 9 9 9 9 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 6 2 5 2 5 5 10 4 10 4 10 8 16 8 16 2 3 2 3 17 18 19 17 18 19 11 12 11 12 1 13 1 13 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 2.0808 179.7142 178.1535 -2.0551 0.7555 -179.4531 -1.0962 -177.6602 -176.074 0.0836 -0.1124 176.0452 -6.2192 171.4864 178.2803 -4.0141 -178.9491 1.2655 -2.2626 177.952 5.4447 -114.5846 125.5598 -170.4143 69.5565 -50.2992 -60.8416 122.6896 121.4783 -54.9904 -2.4422 -178.766 174.0718 -2.2519 179.7212 -1.4967 2.9608 -178.2572 -176.2942 2.9342 0.153 179.3814 -1.5791 178.8509 179.6598 0.0898 1.346 -179.7293 -177.8738 1.0509 -0.6477 -179.5614 178.9205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.5834999999999 AuxInfo=1/0/N:10,14,15,12,13,7,6,8,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24ClO1NN2C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s5;s7;s2s3s5;s6;s1s8;s8;s11;s12;s13s14;s7;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200003 0.000000 5.271931 2.335902 0.000000 4.926398 3.492879 1.388429 0.000000 3.499577 2.484388 2.306820 2.324333 0.000000 3.894776 3.561645 2.206523 1.326495 1.492356 0.000000 3.012629 3.063766 3.593212 3.627119 1.334154 2.584866 0.000000 2.697869 4.536105 4.782974 4.459401 2.493204 3.186903 1.473618 0.000000 4.591681 1.205786 1.426024 2.345734 1.513367 2.369630 2.512620 3.899591 0.000000 3.821652 4.972593 3.631371 2.474717 2.633799 1.475773 3.244168 3.159749 3.807036 0.000000 1.721129 5.410876 5.507848 5.042493 3.343693 3.770721 2.505340 1.402378 4.739910 3.429826 0.000000 3.996097 5.366061 5.595483 5.211165 3.417827 3.961405 2.494192 1.403729 4.764638 3.734165 2.413537 0.000000 2.693535 6.779209 6.783247 6.172007 4.639479 4.873423 3.794905 2.444711 6.085473 4.186564 1.396623 2.810127 0.000000 4.498366 6.737181 6.847330 6.302195 4.683259 5.012238 3.776006 2.427062 6.097270 4.427346 2.777247 1.397271 2.425281 0.000000 3.988349 7.345566 7.364472 6.722508 5.181984 5.399768 4.283042 2.809705 6.658483 4.626744 2.406509 2.427145 1.397679 1.399787 0.000000 3.494375 2.840463 4.072438 4.420171 2.116720 3.549954 1.102668 2.176362 2.748384 4.338523 3.125567 3.016378 4.370790 4.284010 4.831717 0.000000 4.716798 5.696357 3.981572 2.633362 3.546218 2.148416 4.309475 4.247535 4.494382 1.102625 4.437239 4.713782 5.053683 5.287328 5.443696 5.392123 0.000000 2.992930 5.340721 4.218591 3.167910 2.979452 2.133570 3.330769 3.017807 4.239120 1.103580 2.824646 3.817019 3.509977 4.339220 4.210400 4.392741 1.776550 0.000000 4.175639 5.336262 4.263015 3.230148 2.935879 2.140300 3.229600 2.832718 4.242602 1.100984 3.306874 2.999950 3.864590 3.588097 3.980953 4.306890 1.777976 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72077 -18.75760 -14.05117 -14.04059 -10.01311 -9.97588 -9.94842 -9.94587 -9.94382 -9.93741 -9.93039 -9.92940 -9.92792 -9.92526 -9.89778 -9.20204 -7.02726 -7.01412 -7.01317 -0.99748 -0.94986 -0.85093 -0.79029 -0.77455 -0.75079 -0.70644 -0.68480 -0.66418 -0.63393 -0.57779 -0.56274 -0.52829 -0.52123 -0.49072 -0.46284 -0.44738 -0.43660 -0.42444 -0.41890 -0.40475 -0.39587 -0.38959 -0.37902 -0.37314 -0.36466 -0.34323 -0.33973 -0.33105 -0.32090 -0.31137 -0.29009 -0.27418 -0.26588 -0.24990 -0.23317 -0.21347 -0.20193 -0.11481 -0.06190 -0.05745 -0.00707 0.01086 0.04991 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 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 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 0.74382 1.22404 0.97461 1.00930 1.08876 0.92717 1.79953 1.79782 1.79158 0.22701 0.22758 0.22770 0.88871 0.86197 0.78731 0.85416 0.85566 0.69536 1.13244 0.85923 0.97370 0.83217 1.28100 1.08550 1.04446 0.39808 0.25623 0.32516 1.15921 0.83110 0.83255 0.72457 0.98602 0.98023 1.12257 0.20988 0.20491 0.38939 1.15999 0.83006 0.90766 0.79152 0.94991 0.98327 0.90820 0.03845 0.18319 0.25185 1.17435 0.81392 0.75754 0.42719 0.91448 0.88163 0.82221 -0.03189 -0.01926 0.13719 1.17434 0.81391 0.76458 0.36349 0.87821 0.87232 0.82835 -0.03436 0.09443 0.17166 1.17437 0.81387 0.75230 0.59722 0.92569 0.90659 0.77558 -0.01200 0.18386 0.21202 1.17429 0.81386 0.75477 0.37173 0.90215 0.82710 0.89995 -0.10908 0.12025 -0.21473 1.17449 0.81397 0.79397 0.17685 0.90231 0.83503 0.78068 0.15380 0.08559 0.13739 1.17413 0.81427 0.72314 0.71953 0.90997 0.91963 0.92864 0.17999 0.19960 0.20618 1.17435 0.81380 0.74449 0.69365 0.92307 0.83484 0.84603 0.10690 0.19149 0.06099 1.17437 0.81401 0.75315 0.54145 0.91261 0.79963 0.91346 0.08309 0.18997 0.19344 1.17436 0.81404 0.75312 0.51115 0.89444 0.80647 0.92837 0.02524 0.17411 0.14351 1.17438 0.81414 0.75551 0.51337 0.90620 0.80341 0.91321 0.03180 0.21841 0.10142 1.17439 0.81413 0.75630 0.52847 0.93104 0.79430 0.89371 0.15005 0.18769 -0.00959 0.50604 0.22105 0.50650 0.24254 0.50771 0.23935 0.50852 0.24605 0.49029 0.17040 0.51600 0.22559 0.51323 0.22617 0.51703 0.24341 0.51687 0.24352 3.7036 1.9250 0.4775 4.2012 -85.3069 -99.9801 -91.9212 -0.7667 3.0793 3.9008 7.0958 -7.5773 0.4815 -0.7667 3.0793 3.9008 -9.2658 17.6187 46.4274 12.4684 33.6400 -3.0042 7.9158 10.5935 11.4961 -8.5161 -2655.0342 -746.5491 -738.1552 -3.6089 48.7404 3.0768 -26.1776 25.0157 -9.5531 -750.4979 -654.7173 -249.9270 67.5019 23.2973 14.1252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.5834999999999 AuxInfo=1/0/N:10,14,15,12,13,7,6,8,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24ClO1NN2C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s5;s7;s2s3s5;s6;s1s8;s8;s11;s12;s13s14;s7;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.375465 0.000000 5.170303 2.387421 0.000000 4.719150 3.578105 1.417963 0.000000 3.484751 2.519348 2.282624 2.321564 0.000000 3.665373 3.618573 2.219200 1.342168 1.475555 0.000000 3.218654 3.015805 3.580387 3.668760 1.368814 2.625222 0.000000 2.827140 4.491219 4.860372 4.624159 2.579297 3.354600 1.480811 0.000000 4.649426 1.262156 1.398341 2.362167 1.519651 2.379898 2.502341 3.933986 0.000000 3.583305 5.068440 3.651056 2.461817 2.688111 1.500811 3.391095 3.489036 3.856658 0.000000 1.827038 5.439327 5.519279 5.071252 3.362831 3.774934 2.573234 1.420216 4.772814 3.540449 0.000000 4.126876 5.299388 5.861887 5.652531 3.645616 4.410184 2.494485 1.426500 4.885594 4.412593 2.423992 0.000000 2.767559 6.804471 6.867501 6.307112 4.708948 4.986603 3.862152 2.478747 6.151118 4.440821 1.408870 2.818173 0.000000 4.631466 6.690684 7.142383 6.779173 4.910935 5.478695 3.805794 2.476358 6.235892 5.157403 2.807941 1.408743 2.445839 0.000000 4.093436 7.343495 7.578220 7.061337 5.345356 5.719628 4.342044 2.862965 6.774999 5.166229 2.435994 2.443075 1.412309 1.414333 0.000000 3.984370 2.618435 3.922350 4.357208 2.084050 3.520535 1.103423 2.198746 2.605505 4.451831 3.354580 2.842347 4.559731 4.193343 4.897146 0.000000 4.481876 5.718105 3.919421 2.538532 3.543931 2.135408 4.417886 4.584416 4.463349 1.102210 4.594016 5.443541 5.400719 6.133551 6.110689 5.442447 0.000000 2.767255 5.514883 4.271409 3.166463 3.096317 2.164104 3.573195 3.410111 4.357744 1.104282 3.023010 4.475689 3.831592 5.056292 4.780462 4.661214 1.791862 0.000000 3.971982 5.401693 4.279592 3.226787 2.980847 2.162018 3.353674 3.170906 4.276658 1.105585 3.390917 3.773456 4.098512 4.409015 4.548024 4.398016 1.795100 1.781600 0.000000 6.078144 2.788372 1.017365 2.106023 3.283550 3.165884 4.544220 5.862595 2.169874 4.522993 6.521683 6.839034 7.875948 8.137505 8.594650 4.772466 4.626476 5.156764 5.183841 0.000000 4.993836 5.023900 5.802233 5.763210 3.757054 4.652930 2.666515 2.171701 4.764604 4.868794 3.415801 1.095887 3.914014 2.174830 3.437119 2.717529 5.844878 5.141399 4.193593 6.717002 0.000000 2.863013 7.579553 7.504443 6.861615 5.461404 5.589579 4.741162 3.460195 6.885017 4.916565 2.170335 3.911519 1.093741 3.442896 2.185007 5.464355 5.778157 4.115231 4.710325 8.492280 5.007242 0.000000 5.725596 7.406738 7.952362 7.621860 5.774168 6.357449 4.666590 3.462279 7.026291 6.030599 3.902546 2.172247 3.439902 1.094643 2.181672 4.925196 6.953921 6.022110 5.179366 8.925047 2.501994 4.352735 0.000000 4.938936 8.436690 8.640405 8.064353 6.424275 6.723899 5.436822 3.957767 7.864936 6.042841 3.426984 3.439080 2.172520 2.185092 1.094836 5.971434 6.916694 5.604538 5.388706 9.657546 4.347280 2.513412 2.523242 0.000000 0.9391299 0.3459521 0.3136929 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5789 LenP2D= 19498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.36D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1068.16022318328 -1068.10354268587 0.056680497407 -1068.34291177407 -0.239369088200 -1068.31043029584 0.032481478230 -1068.41031859159 -0.099888295748 -1068.43224750074 -0.021928909152 -1068.43417743979 -0.001929939048 -1068.43485405797 -0.000676618176 -1068.43489970610 -0.000045648137 -1068.43490165807 -0.000001951968 -1068.43481758307 0.000084074999 -1068.43481751861 0.000000064467 -1068.43481772201 -0.000000203407 -1068.43481781199 -0.000000089974 -1068.43481783264 -0.000000020657 -1068.43481783642 -0.000000003775 -1068.43481783656 -0.000000000136 -1068.43481783657 -0.000000000011 -1068.43481783657 -0.000000000007 -1068.43481784 19 1.064981283286e+03 -4.576116302735e+03 1.409824040461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45710143e+00 7.57364157e-01 1.87878656e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019651944 -0.023414012 -0.037714856 -0.022868580 -0.066920920 0.037176832 0.011525860 -0.010039798 0.005363875 -0.001422083 0.018281131 -0.010489233 -0.031906054 0.021171764 -0.013728760 0.003892739 -0.016230607 0.010820799 0.017953037 -0.017619613 0.012330088 -0.002132061 -0.000423155 0.001291393 0.008620878 0.058688203 -0.032326169 0.006392873 0.013160164 -0.008229673 0.015305596 0.013090758 0.021916046 -0.001361404 0.000844760 0.006500553 0.005757885 -0.000575115 -0.005711077 0.006140738 0.006110823 0.009344932 0.010377108 0.003584223 -0.000598643 -0.006080389 0.001063465 0.000026895 -0.003137920 -0.000768602 0.000253544 0.001624421 -0.000189911 -0.000440264 0.002117295 0.000054921 0.001504766 -0.004235893 -0.001738226 0.001044290 -0.002127642 0.000029245 0.002133225 0.000640236 -0.000658732 -0.002315537 0.001468410 0.001689997 0.002463185 0.003106893 0.000809237 -0.000616211 0.066920920 0.016043959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.45010256552 -1068.45012892455 -0.000026359039 -1068.45012718982 0.000001734736 -1068.45019551652 -0.000068326704 -1068.45019538320 0.000000133324 -1068.45019552106 -0.000000137862 -1068.45019571395 -0.000000192887 -1068.45019577926 -0.000000065314 -1068.45019578216 -0.000000002902 -1068.45019578223 -0.000000000069 -1068.45019578229 -0.000000000061 -1068.45019578228 0.000000000018 -1068.45019578 12 1.064199816623e+03 -4.538772285186e+03 1.391664387253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 0.74384 1.22401 0.97489 1.00976 1.08965 0.93222 1.79910 1.79970 1.78856 0.22738 0.22784 0.22842 0.87894 0.88085 0.74279 0.87590 0.92111 0.69148 1.13254 0.85915 0.97663 0.85776 1.28964 1.03830 1.04007 0.43634 0.28609 0.32486 1.15923 0.83109 0.83340 0.72494 0.99356 1.00856 1.08032 0.21855 0.24538 0.33576 1.16011 0.82994 0.91640 0.81194 0.96167 0.93196 0.90933 0.06444 0.19140 0.24336 1.17438 0.81392 0.75591 0.46954 0.91071 0.85522 0.83561 -0.02508 0.03831 0.07940 1.17438 0.81390 0.76495 0.39803 0.86569 0.86700 0.82790 -0.02726 0.08679 0.14148 1.17441 0.81386 0.75402 0.60792 0.91330 0.83777 0.83344 -0.03619 0.17736 0.20630 1.17434 0.81390 0.75406 0.41620 0.90563 0.80285 0.89864 -0.10688 0.18081 -0.28605 1.17452 0.81405 0.79086 0.19140 0.88829 0.81747 0.79032 0.15527 0.09690 0.12276 1.17416 0.81430 0.72411 0.71674 0.91613 0.90460 0.92346 0.19115 0.18827 0.20208 1.17451 0.81381 0.74316 0.73036 0.90142 0.82167 0.80265 0.09213 0.22027 0.02206 1.17441 0.81403 0.75445 0.55702 0.91121 0.77097 0.92265 0.05457 0.22046 0.17383 1.17439 0.81407 0.75460 0.52059 0.89177 0.78031 0.94260 -0.00055 0.20758 0.13564 1.17441 0.81415 0.75528 0.52734 0.90925 0.77096 0.92799 0.04143 0.23034 0.08419 1.17443 0.81415 0.75750 0.53791 0.93487 0.76320 0.90197 0.14957 0.21934 -0.03241 0.50496 0.23094 0.50646 0.24361 0.50562 0.24295 0.50623 0.26130 0.48782 0.17049 0.51375 0.23395 0.51080 0.22680 0.51432 0.24623 0.51414 0.24470 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 Cl O N N C C C C C C C C C C C H H H H H H H H H -0.036445 -0.241385 -0.430779 -0.020550 0.092079 0.087139 -0.282202 0.446489 0.158163 -0.754992 -0.322037 -0.353593 -0.220976 -0.235343 -0.220507 0.264102 0.249934 0.251425 0.232469 0.341691 0.252308 0.262395 0.239448 0.241166 0.00000 1.64620504e+00 8.58892517e-01 2.13746381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1842 2.1831 0.5433 4.7507 -82.6146 -100.7024 -92.5467 -1.2598 5.1034 3.4788 9.3400 -8.7478 -0.5921 -1.2598 5.1034 3.4788 0.2472 6.7635 52.0084 4.6416 22.3216 2.9829 16.9597 6.6622 7.7328 -13.3171 -2723.9509 -613.0097 -908.0623 41.8808 23.6694 17.4700 41.9608 3.2162 54.9675 -762.4556 -716.4727 -267.1649 93.4506 5.6949 12.4120 0 -1068.4501958 5.111E-9 2.743E-5 6.9440258,-6.5037848,-0.440241,-0.9366049,3.7942276,2.5863669 C01 [X(C11H9Cl1N2O1)] 1.646205 0.8588925 0.2137464 @ -0.000039482 0.000056242 -0.000008620 0.000017503 0.000024942 -0.000062678 -0.000053119 -0.000063287 0.000066822 0.000072762 0.000005251 -0.000034036 0.000027223 -0.000005126 0.000059140 -0.000051883 0.000006520 -0.000044555 -0.000014182 0.000033999 -0.000074714 -0.000011347 -0.000007087 0.000031200 -0.000014269 -0.000025489 0.000050373 0.000025611 -0.000005190 0.000037002 0.000010578 0.000005671 0.000016013 0.000022417 0.000004022 -0.000001752 0.000006424 0.000005525 0.000007077 -0.000013583 -0.000006677 0.000007204 -0.000003708 -0.000003535 -0.000016095 0.000004630 -0.000008737 0.000008202 0.000007210 0.000003640 0.000004942 0.000008325 -0.000034072 -0.000021522 0.000002942 -0.000003053 -0.000006051 0.000001312 0.000021393 -0.000006570 -0.000005187 -0.000005089 -0.000003012 0.000000457 0.000004470 -0.000002477 0.000000293 -0.000003384 -0.000002822 -0.000000928 -0.000000948 -0.000003072 211.5834999999999 AuxInfo=1/0/N:10,14,15,12,13,7,6,8,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24ClO1NN2C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s5;s7;s2s3s5;s6;s1s8;s8;s11;s12;s13s14;s7;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000233140 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.5834999999999 0 1 AuxInfo=1/0/N:10,14,15,12,13,7,6,8,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24ClO1NN2C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s5;s7;s2s3s5;s6;s1s8;s8;s11;s12;s13s14;s7;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19882.inp" -scrdir="/scratch/" chk=000233140-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 000233140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 14 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 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000049 0.012380 0.004436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.4579116724 176 408 176 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.5834999999999 AuxInfo=1/0/N:10,14,15,12,13,7,6,8,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24ClO1NN2C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s5;s7;s2s3s5;s6;s1s8;s8;s11;s12;s13s14;s7;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.375465 0.000000 5.170303 2.387421 0.000000 4.719150 3.578105 1.417963 0.000000 3.484751 2.519347 2.282623 2.321564 0.000000 3.665372 3.618573 2.219200 1.342168 1.475555 0.000000 3.218653 3.015805 3.580386 3.668760 1.368814 2.625222 0.000000 2.827139 4.491218 4.860371 4.624159 2.579296 3.354600 1.480811 0.000000 4.649426 1.262156 1.398342 2.362167 1.519651 2.379898 2.502340 3.933985 0.000000 3.583305 5.068440 3.651056 2.461817 2.688111 1.500811 3.391095 3.489035 3.856658 0.000000 1.827037 5.439327 5.519279 5.071252 3.362832 3.774934 2.573235 1.420217 4.772814 3.540448 0.000000 4.126876 5.299388 5.861886 5.652530 3.645616 4.410184 2.494486 1.426501 4.885593 4.412593 2.423992 0.000000 2.767559 6.804471 6.867501 6.307111 4.708949 4.986603 3.862152 2.478748 6.151118 4.440821 1.408870 2.818173 0.000000 4.631466 6.690684 7.142383 6.779173 4.910935 5.478695 3.805794 2.476359 6.235891 5.157403 2.807942 1.408743 2.445839 0.000000 4.093436 7.343495 7.578220 7.061337 5.345357 5.719628 4.342044 2.862966 6.774999 5.166229 2.435994 2.443075 1.412309 1.414333 0.000000 3.984369 2.618436 3.922350 4.357208 2.084050 3.520536 1.103424 2.198745 2.605505 4.451831 3.354580 2.842347 4.559731 4.193343 4.897146 0.000000 4.481876 5.718106 3.919421 2.538533 3.543931 2.135409 4.417886 4.584415 4.463349 1.102210 4.594016 5.443540 5.400719 6.133551 6.110689 5.442448 0.000000 2.767255 5.514883 4.271409 3.166463 3.096317 2.164105 3.573195 3.410111 4.357744 1.104282 3.023009 4.475689 3.831592 5.056292 4.780463 4.661215 1.791863 0.000000 3.971981 5.401692 4.279591 3.226786 2.980847 2.162018 3.353674 3.170906 4.276658 1.105583 3.390917 3.773456 4.098512 4.409015 4.548025 4.398016 1.795100 1.781600 0.000000 6.078143 2.788372 1.017365 2.106023 3.283549 3.165884 4.544219 5.862594 2.169874 4.522993 6.521682 6.839034 7.875948 8.137505 8.594650 4.772467 4.626477 5.156764 5.183840 0.000000 4.993836 5.023900 5.802233 5.763210 3.757055 4.652930 2.666516 2.171701 4.764603 4.868794 3.415802 1.095887 3.914014 2.174831 3.437120 2.717529 5.844878 5.141399 4.193593 6.717002 0.000000 2.863013 7.579553 7.504442 6.861615 5.461404 5.589578 4.741162 3.460195 6.885017 4.916565 2.170335 3.911520 1.093741 3.442896 2.185007 5.464356 5.778157 4.115231 4.710325 8.492279 5.007242 0.000000 5.725595 7.406737 7.952362 7.621860 5.774168 6.357449 4.666590 3.462280 7.026290 6.030598 3.902546 2.172247 3.439902 1.094643 2.181672 4.925195 6.953921 6.022111 5.179366 8.925047 2.501993 4.352735 0.000000 4.938936 8.436690 8.640404 8.064353 6.424276 6.723898 5.436823 3.957767 7.864936 6.042841 3.426984 3.439080 2.172520 2.185092 1.094836 5.971434 6.916694 5.604538 5.388707 9.657546 4.347281 2.513411 2.523243 0.000000 C11H9ClN2O 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 0 211.5834999999999 AuxInfo=1/0/N:10,14,15,12,13,7,6,8,5,11,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24ClO1NN2C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;;s4s5;s5;s7;s2s3s5;s6;s1s8;s8;s11;s12;s13s14;s7;s10;s10;s10;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9391300 0.3459522 0.3136929 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5789 LenP2D= 19498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.36D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1068.18888871265 -1067.69614957665 0.492739136006 -1068.14176234967 -0.445612773027 -1068.38679760228 -0.245035252608 -1068.40041652874 -0.013618926462 -1068.44567566016 -0.045259131413 -1068.44932904712 -0.003653386960 -1068.44987368590 -0.000544638780 -1068.44995334632 -0.000079660423 -1068.44996441620 -0.000011069880 -1068.45011711904 -0.000152702843 -1068.45011396252 0.000003156519 -1068.45011756151 -0.000003598985 -1068.45011757880 -0.000000017292 -1068.45011764016 -0.000000061360 -1068.45011765137 -0.000000011212 -1068.45011765167 -0.000000000301 -1068.45011765174 -0.000000000071 -1068.45011765175 -0.000000000008 -1068.45011765 19 1.064200201055e+03 -4.538772937399e+03 1.391664707020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 8.32D+02 2.14D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 2.90D+02 3.89D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 1.18D+00 1.35D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 8.71D-04 2.90D-03. 59 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 2.07D-07 3.23D-05. 12 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 2.59D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 3.03D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.640 -5.359 132.062 -15.764 -0.007 93.774 474.544 -15.966 274.639 -40.917 -0.869 170.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.900S 2017-12-14T19:44:17.000+01:00 -100.71787 -18.75209 -14.05699 -14.04544 -10.01129 -9.98883 -9.95623 -9.95443 -9.95066 -9.94175 -9.93896 -9.93809 -9.93754 -9.93404 -9.90046 -9.19689 -7.02267 -7.00910 -7.00838 -0.97400 -0.93110 -0.83144 -0.77834 -0.77410 -0.75033 -0.70793 -0.68802 -0.66149 -0.63379 -0.57668 -0.56769 -0.53109 -0.51852 -0.48996 -0.46005 -0.44778 -0.42756 -0.41966 -0.41341 -0.40251 -0.39554 -0.38269 -0.37479 -0.36762 -0.36172 -0.34663 -0.34007 -0.33259 -0.30972 -0.30339 -0.28977 -0.27669 -0.26338 -0.25050 -0.23942 -0.21405 -0.20390 -0.12475 -0.06722 -0.06099 -0.03027 -0.01318 0.04257 0.06168 0.06774 0.09044 0.09758 0.11122 0.11442 0.11795 0.12306 0.13511 0.14138 0.15094 0.16523 0.16845 0.17982 0.19255 0.20508 0.21518 0.22885 0.23654 0.24038 0.24161 0.25530 0.26087 0.26949 0.28977 0.29479 0.30570 0.31896 0.32570 0.32866 0.33654 0.34333 0.35178 0.35535 0.36539 0.37884 0.38485 0.38562 0.39425 0.40310 0.40712 0.42247 0.43652 0.44468 0.45428 0.47923 0.48715 0.49606 0.49982 0.51871 0.52212 0.53118 0.54154 0.56509 0.57890 0.58754 0.58930 0.60073 0.61823 0.63206 0.67456 0.69102 0.70192 0.73017 0.74765 0.76988 0.78098 0.79307 0.81227 0.84141 0.86266 0.88367 0.90441 0.91061 0.94520 0.95396 0.98634 0.99677 1.03207 1.05451 1.06920 1.08559 1.09963 1.12999 1.15126 1.15805 1.20430 1.26194 1.26662 1.31201 1.38269 1.42714 1.44469 1.68170 5.88959 5.89810 5.92880 8.83948 22.25335 22.41877 22.50363 22.53032 22.54434 22.59262 22.63411 22.63798 22.66233 22.71440 22.74831 31.42820 31.49397 41.54809 217.74844 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 Cl O N N C C C C C C C C C C C H H H H H H H H H -0.036523 -0.241393 -0.430762 -0.020536 0.092318 0.087118 -0.282440 0.446454 0.158168 -0.755004 -0.321826 -0.353572 -0.221114 -0.235306 -0.220506 0.264135 0.249945 0.251392 0.232440 0.341686 0.252299 0.262445 0.239419 0.241162 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 Cl O N N C C C C C C C C C C C -0.036523 -0.241393 -0.089077 -0.020536 0.092318 0.087118 -0.018304 0.446454 0.158168 -0.021227 -0.321826 -0.101272 0.041332 0.004112 0.020657 0.00000 -1.63334914e+00 1.73973643e-02 9.08370265e-01 2.22640303e+02 -5.35927256e+00 1.32062171e+02 -1.57635684e+01 -7.26405206e-03 9.37735686e+01 -11.8491 -8.8523 -3.5841 -0.0014 0.0008 0.0011 38.3699 51.9481 78.0994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3536 51.9251 78.0860 119.1009 138.2187 167.7585 185.4181 241.1001 248.2898 273.7112 309.2672 335.2634 363.5685 426.0679 456.6348 498.1071 518.5334 568.5382 588.8579 621.6387 637.7124 663.4657 702.9624 736.3940 748.1445 760.1234 779.3181 850.2925 871.5323 910.3240 943.7504 955.5702 989.9984 1008.3409 1023.7988 1040.3809 1042.6420 1051.0582 1125.9757 1174.9177 1186.5948 1238.0808 1250.3799 1276.0127 1338.6189 1362.7755 1387.5696 1406.5938 1420.4395 1452.2198 1462.3771 1464.7559 1518.1345 1563.5140 1599.7985 1633.0943 1674.9153 2987.5882 3060.7712 3070.0765 3105.8200 3135.5793 3147.9169 3164.2427 3177.8097 3621.2975 6.6105 6.3004 5.1009 4.5037 3.4731 1.2477 7.0725 5.3736 6.5805 3.4819 3.5800 6.1420 5.8042 4.7064 3.5849 4.4462 4.8963 6.0862 1.1330 5.7481 6.5336 6.1167 4.7637 3.7181 3.3079 2.2378 2.8510 4.3644 1.4358 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