Gaussian 09 GINC-KIMIK2063 CBGUSER 000210701 EM64L-G09RevD.01 20-Nov-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 217.56819999999988 0 1 AuxInfo=1/0/N:12,13,10,11,7,14,8,9,15,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:23ClOON2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2;s2;s3s4s7;s8;s8;s10;s11;s1s12s13;s3s5s6;s7;s7;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25556.inp" -scrdir="/scratch/" chk=000210701.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 7 8 9 15 5 9 15 15 22 23 9 16 17 10 11 12 18 13 19 14 20 14 21 1.7238 1.4611 1.3789 1.4294 1.4076 1.3517 1.3322 1.3641 1.3759 1.0129 1.0162 1.4775 1.1088 1.1115 1.3992 1.4135 1.4009 1.0845 1.3882 1.0895 1.3934 1.0911 1.4042 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 4 15 15 22 2 2 2 9 9 16 2 2 10 3 3 4 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 3 3 5 2 3 4 5 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 15 15 15 8 15 9 15 22 23 23 9 16 17 16 17 17 10 11 11 4 7 7 12 18 18 13 19 19 14 20 20 14 21 21 12 13 13 5 6 6 117.4222 102.6466 109.7024 107.6474 117.0535 116.3306 115.1204 104.2559 108.8176 108.9485 111.8925 111.0366 111.5749 125.8051 111.9901 122.2044 109.7981 116.6577 133.5426 118.4418 122.1507 119.4073 118.7395 119.4123 121.848 119.4209 120.052 120.5271 119.1465 120.6046 120.2489 119.1712 118.782 122.0468 110.1927 116.9554 132.6373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 15 15 9 9 9 5 5 4 4 22 22 23 23 2 2 16 16 17 17 2 2 11 11 2 2 10 10 8 8 18 18 8 8 19 19 10 10 20 20 11 11 21 21 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 8 8 9 9 15 15 5 9 9 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 16 17 10 11 4 7 5 6 15 3 7 3 6 3 5 3 5 3 4 3 4 3 4 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 1 13 1 13 1 12 1 12 -178.3271 62.1336 -59.7188 -1.1916 179.0573 -0.7837 179.6124 1.1293 -174.2228 0.5609 0.1653 179.677 -1.087 173.2786 -22.1039 163.8298 -163.7881 22.1456 -88.338 92.1761 29.0989 -150.387 154.4892 -24.9967 -179.6621 0.4781 0.0652 -179.7946 179.6781 -0.4848 -0.0834 179.7538 0.0364 -179.9441 179.9001 -0.0803 -0.0006 179.9433 -179.8336 0.1103 179.9154 -0.1215 -0.1042 179.8588 -179.9338 0.103 0.1222 -179.8411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5196 LenP2D= 17336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.00D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00841 0.00920 0.01484 0.01917 0.01963 0.01991 0.02019 0.02049 0.02073 0.02090 0.02094 0.02111 0.02125 0.02140 0.02172 0.04473 0.05276 0.06677 0.07823 0.11142 0.13535 0.15365 0.15980 0.16001 0.16009 0.16030 0.16107 0.20467 0.22070 0.22463 0.23442 0.24115 0.24803 0.24991 0.25124 0.25503 0.26517 0.29870 0.31181 0.32479 0.32732 0.34662 0.34762 0.34911 0.35259 0.35736 0.37450 0.39663 0.41156 0.41445 0.42091 0.44982 0.45192 0.45443 0.45766 0.46500 0.47010 0.48726 0.50286 0.51602 0.55128 0.57038 RFO step: Lambda=-3.21596059D-07. 1 2 3 0.00195579 0.00000317 0.00000000 0.00000365 0.00000254 0.00000254 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.44891 2.79630 2.65799 2.71219 2.66255 2.72312 2.50498 2.54185 2.57514 1.91894 1.91987 2.80066 2.09460 2.09021 2.67814 2.67923 2.67384 2.06654 2.65981 2.06690 2.65512 2.06706 2.66701 2.06675 2.03799 1.77353 1.88292 1.83868 2.10894 2.06986 2.10377 1.88816 1.90951 1.93048 1.93631 1.88477 1.91450 2.17822 2.00625 2.09871 1.95130 2.07819 2.25362 2.08735 2.12510 2.07071 2.09647 2.07499 2.11172 2.08450 2.09689 2.10179 2.07869 2.10160 2.10289 2.08304 2.07951 2.12064 1.97831 2.05837 2.24651 3.12635 1.01502 -1.09582 0.02917 -3.11482 -0.00628 -3.13537 0.00952 -3.13324 0.00460 0.00129 3.12879 -0.00906 3.13385 0.02719 -3.11578 3.13113 -0.01184 -1.24701 1.90955 0.84760 -2.27902 2.94619 -0.18043 3.14117 0.00568 0.00209 -3.13339 -3.14104 -0.00085 -0.00172 3.13847 -0.00045 -3.13984 3.13522 -0.00417 -0.00028 3.14112 -3.14044 0.00096 3.14121 -0.00158 -0.00259 3.13780 -3.14084 0.00195 0.00094 -3.13945 0.00008 -0.00005 -0.00005 0.00003 -0.00008 0.00017 -0.00006 0.00010 0.00009 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00007 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00006 -0.00003 -0.00008 -0.00003 0.00002 0.00002 -0.00009 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00008 0.00001 -0.00009 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00006 0.00002 0.00004 -0.00006 -0.00004 0.00010 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 -0.00001 0.00012 0.00012 0.00003 0.00012 0.00001 -0.00009 -0.00009 -0.00006 -0.00005 -0.00005 0.00003 0.00001 0.00009 -0.00007 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00008 0.00000 -0.00012 -0.00004 0.00003 -0.00006 0.00018 -0.00017 0.00014 0.00014 -0.00001 0.00003 0.00008 -0.00012 -0.00011 0.00005 0.00002 -0.00008 -0.00003 0.00029 -0.00025 0.00004 0.00007 -0.00011 0.00007 0.00007 -0.00014 -0.00005 -0.00002 0.00007 -0.00006 -0.00002 0.00007 -0.00002 -0.00005 0.00007 0.00010 0.00012 -0.00022 -0.00010 -0.00028 -0.00014 0.00030 0.00027 0.00014 0.00017 0.00004 0.00031 0.00026 -0.00025 -0.00028 -0.00018 -0.00049 -0.00198 -0.00166 0.00145 0.00177 0.00023 0.00026 0.00035 0.00038 0.00019 0.00022 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00021 -0.00014 -0.00006 -0.00007 -0.00012 0.00029 -0.00008 0.00014 0.00018 0.00002 0.00006 0.00006 0.00000 0.00003 -0.00013 -0.00001 0.00008 -0.00003 0.00011 -0.00004 -0.00009 -0.00005 -0.00012 -0.00005 0.00013 0.00001 -0.00035 0.00016 0.00008 -0.00005 0.00000 -0.00008 -0.00009 0.00014 0.00026 -0.00028 0.00005 -0.00010 -0.00007 0.00017 0.00030 0.00013 -0.00044 -0.00008 -0.00004 0.00013 -0.00006 0.00004 0.00002 -0.00014 0.00010 0.00003 -0.00019 0.00005 0.00014 -0.00020 -0.00009 0.00029 -0.00012 0.00000 0.00012 -0.00094 -0.00115 -0.00125 0.00106 0.00094 -0.00028 0.00040 0.00021 0.00080 -0.00011 0.00025 -0.00052 -0.00008 -0.00074 -0.00193 -0.00124 -0.00093 -0.00024 0.00268 0.00350 0.00268 0.00349 0.00272 0.00354 -0.00011 -0.00004 0.00001 0.00009 0.00015 0.00013 0.00003 0.00002 -0.00004 -0.00001 -0.00011 -0.00008 -0.00006 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00070 -0.00015 0.00005 0.00005 -0.00010 0.00041 -0.00007 0.00005 0.00009 -0.00005 0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00008 0.00003 -0.00002 0.00013 -0.00002 -0.00009 -0.00005 -0.00020 -0.00006 0.00001 -0.00004 -0.00032 0.00011 0.00025 -0.00023 0.00012 0.00006 -0.00010 0.00017 0.00035 -0.00040 -0.00006 -0.00005 -0.00005 0.00010 0.00027 0.00042 -0.00070 -0.00004 0.00003 0.00001 0.00001 0.00011 -0.00013 -0.00018 0.00008 0.00010 -0.00025 0.00003 0.00022 -0.00022 -0.00014 0.00036 -0.00002 0.00012 -0.00010 -0.00104 -0.00143 -0.00139 0.00136 0.00121 -0.00014 0.00057 0.00025 0.00111 0.00016 0.00000 -0.00080 -0.00026 -0.00123 -0.00392 -0.00291 0.00052 0.00153 0.00291 0.00376 0.00303 0.00387 0.00291 0.00375 -0.00014 -0.00007 0.00001 0.00009 0.00017 0.00017 0.00003 0.00003 -0.00004 0.00000 -0.00011 -0.00007 -0.00006 0.00000 -0.00005 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00003 -0.00001 -0.00002 3.44961 2.79615 2.65804 2.71225 2.66245 2.72353 2.50492 2.54190 2.57523 1.91889 1.91988 2.80066 2.09464 2.09025 2.67811 2.67915 2.67387 2.06652 2.65994 2.06688 2.65502 2.06701 2.66681 2.06669 2.03801 1.77349 1.88260 1.83879 2.10919 2.06962 2.10389 1.88822 1.90941 1.93064 1.93666 1.88437 1.91444 2.17817 2.00620 2.09881 1.95157 2.07860 2.25292 2.08731 2.12513 2.07072 2.09648 2.07511 2.11159 2.08432 2.09697 2.10189 2.07844 2.10163 2.10311 2.08282 2.07937 2.12100 1.97829 2.05849 2.24641 3.12532 1.01359 -1.09721 0.03053 -3.11361 -0.00643 -3.13480 0.00977 -3.13213 0.00475 0.00128 3.12799 -0.00932 3.13262 0.02327 -3.11868 3.13165 -0.01030 -1.24410 1.91331 0.85063 -2.27515 2.94910 -0.17668 3.14103 0.00561 0.00210 -3.13331 -3.14086 -0.00068 -0.00169 3.13850 -0.00049 -3.13984 3.13511 -0.00424 -0.00034 3.14112 -3.14050 0.00096 3.14122 -0.00157 -0.00263 3.13777 -3.14080 0.00199 0.00093 -3.13947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000038 0.007504 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.663871e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 7 8 9 15 5 9 15 15 22 23 9 16 17 10 11 12 18 13 19 14 20 14 21 1.8251 1.4797 1.4065 1.4352 1.409 1.441 1.3256 1.3451 1.3627 1.0155 1.016 1.482 1.1084 1.1061 1.4172 1.4178 1.4149 1.0936 1.4075 1.0938 1.405 1.0938 1.4113 1.0937 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 9 5 4 15 15 22 2 2 2 9 9 16 2 2 10 3 3 4 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 3 3 5 2 3 4 5 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 15 15 15 8 15 9 15 22 23 23 9 16 17 16 17 17 10 11 11 4 7 7 12 18 18 13 19 19 14 20 20 14 21 21 12 13 13 5 6 6 116.7683 101.6155 107.8833 105.3485 120.8334 118.594 120.5371 108.1835 109.4071 110.6082 110.9422 107.9894 109.6928 124.8028 114.9498 120.2473 111.8013 119.0712 129.1228 119.5965 121.7595 118.6431 120.1188 118.8884 120.9927 119.4332 120.1427 120.4239 119.1003 120.4129 120.4868 119.3494 119.1469 121.5036 113.3485 117.9359 128.7155 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 15 15 9 9 9 5 5 4 4 22 22 23 23 2 2 16 16 17 17 2 2 11 11 2 2 10 10 8 8 18 18 8 8 19 19 10 10 20 20 11 11 21 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 8 8 9 9 15 15 5 9 9 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 16 17 10 11 4 7 5 6 15 3 7 3 6 3 5 3 5 3 4 3 4 3 4 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 1 13 1 13 1 12 1 179.1268 58.1565 -62.7861 1.6713 -178.4661 -0.36 -179.6435 0.5453 -179.5216 0.2633 0.0736 179.2664 -0.5193 179.5565 1.5579 -178.5209 179.4006 -0.6781 -71.4484 109.4092 48.564 -130.5785 168.8043 -10.3381 179.9756 0.3255 0.1198 -179.5303 -179.9681 -0.0485 -0.0987 179.8209 -0.026 -179.8998 179.635 -0.2388 -0.0163 179.9729 -179.9341 0.0551 179.9781 -0.0908 -0.1485 179.7827 -179.9567 0.112 0.0541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.56819999999988 AuxInfo=1/0/N:12,13,10,11,7,14,8,9,15,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:23ClOON2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2;s2;s3s4s7;s8;s8;s10;s11;s1s12s13;s3s5s6;s7;s7;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.846423 0.000000 8.762812 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74381 1.22406 0.97419 1.01017 1.08529 0.92518 1.78323 1.80342 1.80253 0.22827 0.22701 0.22759 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0.08977 0.20661 1.17434 0.81403 0.75163 0.60695 0.79035 0.95007 0.86810 -0.05954 0.04248 0.23088 1.17450 0.81414 0.80093 0.20791 0.77320 0.85286 0.86844 0.09597 0.13195 0.11328 0.50765 0.26107 0.50491 0.25480 0.51975 0.22515 0.51192 0.22345 0.51365 0.23412 0.51332 0.23059 0.49167 0.17437 0.48920 0.17126 -3.0537 0.4109 -4.6983 5.6186 -86.7702 -86.2469 -96.8574 6.0258 21.6922 -2.9002 3.1880 3.7113 -6.8993 6.0258 21.6922 -2.9002 -338.6416 9.4394 -12.6784 -21.5306 -41.1252 -96.8942 -45.2235 -5.0772 1.4408 -13.9126 -6710.5167 -431.4694 -300.1576 235.6437 551.5829 -49.6637 -22.2787 113.3722 6.7733 -1242.2400 -1266.2846 -122.5582 13.8263 19.1108 26.2513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.56819999999988 AuxInfo=1/0/N:12,13,10,11,7,14,8,9,15,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:23ClOON2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2;s2;s3s4s7;s8;s8;s10;s11;s1s12s13;s3s5s6;s7;s7;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032752 0.000000 8.906187 3.066539 0.000000 9.251774 3.424109 2.286963 0.000000 10.437792 4.444583 2.301443 1.441013 0.000000 11.170491 5.304180 2.375105 3.559054 2.441127 0.000000 6.905537 1.479736 2.514641 2.536304 3.696405 4.836559 0.000000 4.630422 1.406547 4.370959 4.712396 5.821247 6.646961 2.458206 0.000000 8.289101 2.398915 1.435232 1.325581 2.237597 3.502740 1.482043 3.705395 0.000000 4.115750 2.502463 5.147407 5.317706 6.550718 7.512870 2.886400 1.417213 4.347979 0.000000 4.108861 2.381362 5.250135 5.739085 6.725239 7.348028 3.732005 1.417788 4.774708 2.458236 0.000000 2.796201 3.769488 6.506025 6.714562 7.955035 8.859981 4.300623 2.447711 5.756870 1.414935 2.830227 0.000000 2.798541 3.687551 6.583013 7.048092 8.094031 8.715406 4.904941 2.448248 6.081141 2.837975 1.407509 2.457295 0.000000 1.825087 4.208274 7.104024 7.448909 8.616277 9.375292 5.113568 2.805337 6.474285 2.435160 2.430036 1.405026 1.411319 0.000000 10.199052 4.222472 1.408961 2.216274 1.345089 1.362707 3.620330 5.598592 2.204397 6.406787 6.425752 7.790134 7.800585 8.381890 0.000000 6.821096 2.123249 2.749571 3.299009 4.295071 5.072401 1.108417 2.728117 2.144608 2.814278 4.044689 4.160083 5.071097 5.098735 3.996776 0.000000 6.896490 2.136640 3.409542 2.666770 4.041483 5.601548 1.106092 2.778935 2.105337 2.871161 4.100779 4.226151 5.138155 5.170276 4.295440 1.810609 0.000000 4.959807 2.804664 4.957162 4.956537 6.230113 7.322344 2.589552 2.199066 4.055827 1.093568 3.459777 2.163646 3.931300 3.417889 6.167988 2.341455 2.375896 0.000000 4.980831 2.559290 5.091113 5.680105 6.498846 6.965173 4.034752 2.169044 4.781882 3.440472 1.093759 3.923798 2.182391 3.431096 6.148446 4.484533 4.529820 4.355972 0.000000 2.926047 4.673377 7.239845 7.359408 8.640445 9.611424 4.961249 3.441285 6.442858 2.180120 3.924045 1.093843 3.446488 2.174194 8.519333 4.693739 4.755486 2.488461 5.017636 0.000000 2.928485 4.556966 7.362529 7.892789 8.866846 9.375419 5.870350 3.442345 6.950627 3.931629 2.176177 3.445781 1.093676 2.180397 8.537035 6.075309 6.142440 5.024887 2.524373 4.346053 0.000000 11.047852 5.415066 2.570590 4.266380 3.333778 1.015457 5.077364 6.672186 3.920739 7.553217 7.289072 8.841369 8.611871 9.294075 2.075237 5.160369 5.970644 7.426648 6.889764 9.604885 9.229245 0.000000 12.099434 6.165146 3.295607 4.034319 2.694861 1.015950 5.666988 7.537272 4.255448 8.412574 8.225733 9.776145 9.610340 10.294176 2.052879 5.969066 6.337151 8.196997 7.799329 10.525227 10.252397 1.763991 0.000000 2.3776106 0.1587414 0.1543158 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5167 LenP2D= 17166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.57D-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= 161 161 161 161 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1121.31614163932 -1121.34396509530 -0.027823455973 -1121.47042689718 -0.126461801887 -1120.82146781664 0.648959080544 -1121.44492800528 -0.623460188644 -1121.52937095622 -0.084442950939 -1121.53007796418 -0.000707007958 -1121.53014874320 -0.000070779020 -1121.53016100159 -0.000012258392 -1121.53016384603 -0.000002844435 -1121.53016108527 0.000002760752 -1121.53016110958 -0.000000024309 -1121.53016106285 0.000000046728 -1121.53016123658 -0.000000173727 -1121.53016124585 -0.000000009268 -1121.53016124619 -0.000000000337 -1121.53016124625 -0.000000000059 -1121.53016124626 -0.000000000015 -1121.53016125 18 1.117919987710e+03 -4.598017516292e+03 1.378490091654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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. -1.20142509e+00 1.61663910e-01 -1.84845610e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.048116149 -0.000920441 -0.003208310 -0.009480661 -0.004887216 0.001519251 -0.002487179 -0.004591006 -0.005238374 0.046609261 0.024133831 0.008558471 -0.052219383 -0.028571994 -0.017303885 -0.003855444 0.013669296 0.007356209 -0.000804781 0.000922799 0.007591034 -0.000790392 -0.013066157 0.003986588 -0.008382610 0.007167400 -0.004691448 -0.002006906 0.003287752 -0.000824010 -0.000760593 0.001578300 -0.000376669 0.001888204 0.006378988 -0.002276645 0.005119600 -0.006487457 0.001810318 -0.024385977 -0.000191819 0.001858187 0.011059579 0.001385773 0.005691166 -0.003334009 0.003486718 0.001802820 -0.003676688 0.000058815 -0.003694329 -0.003217686 0.004953017 -0.001499932 -0.001995598 -0.001111675 0.000507105 0.001710313 0.001232557 -0.000521996 0.001471016 -0.001209746 0.000299187 0.004107664 -0.003131289 -0.006455082 -0.002683878 -0.004086444 0.005110343 0.052219383 0.012586696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.54657797645 -1121.54667217217 -0.000094195719 -1121.54667255400 -0.000000381838 -1121.54667299612 -0.000000442113 -1121.54667357781 -0.000000581692 -1121.54667381962 -0.000000241809 -1121.54667382171 -0.000000002092 -1121.54667382227 -0.000000000558 -1121.54667382229 -0.000000000024 -1121.54667382229 -0.000000000002 -1121.54667382 10 1.117307620476e+03 -4.568643726094e+03 1.364175728685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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 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 -100.702229 -18.858919 -18.808886 -14.056296 -14.046083 -14.030298 -10.046818 -10.005694 -9.990682 -9.980930 -9.967189 -9.928777 -9.927473 -9.926524 -9.921492 -9.181242 -7.007025 -6.993201 -6.992991 -1.073184 -0.984591 -0.910969 -0.887642 -0.812166 -0.777247 -0.760450 -0.704561 -0.695282 -0.654491 -0.608854 -0.582685 -0.564514 -0.545532 -0.507148 -0.503212 -0.502207 -0.458942 -0.450144 -0.435353 -0.434179 -0.424522 -0.409690 -0.397126 -0.391748 -0.361529 -0.351128 -0.339888 -0.326148 -0.317109 -0.307706 -0.302137 -0.272134 -0.268850 -0.266590 -0.245660 -0.235610 -0.219035 -0.203145 -0.067099 -0.056515 -0.041161 -0.015169 -0.013598 0.017698 0.045140 0.055541 0.082988 0.084028 0.086869 0.099615 0.112849 0.128643 0.140356 0.143106 0.148690 0.151144 0.159873 0.195728 0.203109 0.210209 0.217059 0.241871 0.251518 0.252404 0.265273 0.280439 0.291252 0.294558 0.298369 0.309551 0.321060 0.337726 0.344174 0.346849 0.349813 0.364891 0.368060 0.373350 0.382576 0.389123 0.393619 0.407842 0.413739 0.418018 0.434397 0.444340 0.449938 0.474962 0.482770 0.491583 0.498587 0.505002 0.521744 0.524225 0.535648 0.587872 0.601152 0.613169 0.615786 0.626380 0.671826 0.682415 0.688519 0.691034 0.713536 0.731461 0.751996 0.769261 0.778253 0.812860 0.828384 0.850413 0.870530 0.886485 0.898069 0.901409 0.939063 0.962359 0.988784 1.004624 1.032059 1.068638 1.076528 1.104530 1.157364 1.183484 1.231796 1.248562 1.303407 1.323342 1.360427 1.414864 1.447704 1.662683 1.779391 5.875615 5.906376 5.910144 8.802636 22.247627 22.384196 22.411605 22.494380 22.553315 22.604025 22.613012 22.672257 22.755586 31.415188 31.449499 31.487659 41.454743 41.545467 217.703983 137.016908 29.115379 29.116002 22.046528 22.047288 22.047931 15.955890 15.952905 15.957703 15.957195 15.956664 15.954933 15.955219 15.954987 15.954712 21.398087 20.479067 20.497619 20.497500 2.289838 2.519026 2.349610 2.005197 1.862995 2.073812 2.331249 1.788017 1.795881 2.075134 1.865276 1.588389 1.700525 1.684541 1.585057 1.669736 1.538413 1.578055 1.522407 1.422685 1.738079 1.417724 1.586971 1.533652 1.812082 1.112335 1.902510 1.585231 1.617479 1.637840 2.051548 2.054800 1.983856 2.382918 2.081611 1.154163 2.224084 1.794683 1.873886 2.201192 1.399240 1.707466 2.593149 2.316291 1.797387 2.107545 2.015437 1.575497 2.091534 1.815772 1.648245 1.877294 1.520104 1.344554 1.640782 1.933361 1.701591 1.887379 1.135087 1.487041 1.509303 1.859325 1.488083 1.236864 1.299206 1.311650 1.735830 1.447730 1.634308 1.548933 1.565081 1.414984 2.298073 1.809133 1.989855 1.765375 1.872699 1.494999 1.743454 1.688016 2.345951 1.720061 2.113841 2.276479 2.454769 2.089999 1.977966 1.965126 2.434040 1.800211 2.186269 3.171731 2.061365 2.391011 2.070410 2.052529 2.261499 3.008010 2.121998 2.118489 2.788737 2.322773 2.709246 3.013954 2.291824 2.604889 2.713178 2.426036 2.747754 2.918372 2.604693 2.432572 2.812569 2.748328 2.705678 3.074533 2.886965 2.819681 2.957108 2.814881 2.885822 3.019979 2.786819 3.084312 3.094416 2.954839 2.925045 2.889527 3.411283 2.847197 3.072419 3.727303 3.903794 3.044397 5.316429 5.376410 16.519451 16.516695 16.579412 34.858180 57.408089 57.401041 57.408484 57.405528 57.407819 57.392533 57.387302 57.395730 57.382610 80.075761 80.087001 80.048498 105.846974 105.841765 561.913650 1.117307620476D+03 PT1319.300S 2017-11-20T19:09:38.000+01:00 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 Cl O O N N N C C C C C C C C C H H H H H H H H -0.018176 -0.247416 -0.257163 -0.074766 -0.128459 -0.558374 -0.382230 0.369456 0.199122 -0.333888 -0.356707 -0.202702 -0.179321 -0.169292 0.166806 0.231280 0.240288 0.255103 0.264627 0.252223 0.256086 0.333963 0.339538 0.00000 -14.03030 -10.04682 -10.00569 -9.99068 -9.98093 -9.96719 -9.92878 -9.92747 -9.92652 -9.92149 -9.18124 -7.00703 -6.99320 -6.99299 -1.07318 -0.98459 -0.91097 -0.88764 -0.81217 -0.77725 -0.76045 -0.70456 -0.69528 -0.65449 -0.60885 -0.58269 -0.56451 -0.54553 -0.50715 -0.50321 -0.50221 -0.45894 -0.45014 -0.43535 -0.43418 -0.42452 -0.40969 -0.39713 -0.39175 -0.36153 -0.35113 -0.33989 -0.32615 -0.31711 -0.30771 -0.30214 -0.27213 -0.26885 -0.26659 -0.24566 -0.23561 -0.21903 -0.20315 -0.06710 -0.05651 -0.04116 -0.01517 -0.01360 0.01770 0.04514 0.05554 0.08299 0.08403 0.08687 0.09962 0.11285 0.12864 0.14036 0.14311 0.14869 0.15114 0.15987 0.19573 0.20311 0.21021 0.21706 0.24187 0.25152 0.25240 0.26527 0.28044 0.29125 0.29456 0.29837 0.30955 0.32106 0.33773 0.34417 0.34685 0.34981 0.36489 0.36806 0.37335 0.38258 0.38912 0.39362 0.40784 0.41374 0.41802 0.43440 0.44434 0.44994 0.47496 0.48277 0.49158 0.49859 0.50500 0.52174 0.52423 0.53565 0.58787 0.60115 0.61317 0.61579 0.62638 0.67183 0.68242 0.68852 0.69103 0.71354 0.73146 0.75200 0.76926 0.77825 0.81286 0.82838 0.85041 0.87053 0.88648 0.89807 0.90141 0.93906 0.96236 0.98878 1.00462 1.03206 1.06864 1.07653 1.10453 1.15736 1.18348 1.23180 1.24856 1.30341 1.32334 1.36043 1.41486 1.44770 1.66268 1.77939 5.87562 5.90638 5.91014 8.80264 22.24763 22.38420 22.41161 22.49438 22.55332 22.60403 22.61301 22.67226 22.75559 31.41519 31.44950 31.48766 41.45474 41.54547 217.70398 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|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 -100.70223 -18.85892 -18.80889 -14.05630 -14.04608 -14.03030 -10.04682 -10.00569 -9.99068 -9.98093 -9.96719 -9.92878 -9.92747 -9.92652 -9.92149 -9.18124 -7.00703 -6.99320 -6.99299 -1.07318 -0.98459 -0.91097 -0.88764 -0.81217 -0.77725 -0.76045 -0.70456 -0.69528 -0.65449 -0.60885 -0.58269 -0.56451 -0.54553 -0.50715 -0.50321 -0.50221 -0.45894 -0.45014 -0.43535 -0.43418 -0.42452 -0.40969 -0.39713 -0.39175 -0.36153 -0.35113 -0.33989 -0.32615 -0.31711 -0.30771 -0.30214 -0.27213 -0.26885 -0.26659 -0.24566 -0.23561 -0.21903 -0.20315 -0.06710 -0.05651 -0.04116 -0.01517 -0.01360 0.01770 0.04514 0.05554 0.08299 0.08403 0.08687 0.09962 0.11285 0.12864 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22403 0.97453 1.01049 1.08701 0.92870 1.78179 1.80324 1.80256 0.22894 0.22732 0.22789 0.65659 0.92896 0.91477 0.56726 0.97300 0.98242 1.13237 0.85929 0.94864 0.91081 0.98992 1.12458 1.30411 0.21504 0.31980 0.45537 1.13245 0.85920 0.96436 0.88814 1.02638 1.18943 1.19189 0.21178 0.39406 0.39139 1.16013 0.82991 0.91928 0.81330 0.83053 0.94125 1.03623 0.01541 0.28581 0.26896 1.16008 0.83001 0.91201 0.80524 0.96157 0.90358 0.95950 0.20779 0.21268 0.19874 1.15898 0.83148 0.81661 0.70951 0.99534 1.12227 1.05822 0.21820 0.39588 0.29454 1.17432 0.81416 0.74194 0.66820 0.82606 0.81244 0.98403 0.08348 0.09153 0.17621 1.17446 0.81408 0.77773 0.29100 0.75989 0.95051 0.82227 -0.04334 -0.08930 0.17848 1.17447 0.81385 0.79166 0.29148 0.91668 0.81445 0.78485 -0.08076 0.16038 0.11744 1.17431 0.81419 0.74800 0.51991 0.91457 0.91302 0.81058 0.01495 0.13667 0.27105 1.17435 0.81413 0.75162 0.54641 0.91461 0.91815 0.79273 0.05025 0.15255 0.23759 1.17438 0.81407 0.75184 0.53822 0.91212 0.92190 0.78008 0.02356 0.07210 0.22099 1.17439 0.81412 0.75532 0.51280 0.91793 0.91917 0.77588 0.01908 0.07915 0.21741 1.17447 0.81403 0.74774 0.64525 0.74581 0.94369 0.85118 -0.04200 -0.00040 0.23711 1.17447 0.81413 0.80099 0.17563 0.76936 0.86888 0.86952 0.09483 0.11894 0.11523 0.50799 0.26366 0.50618 0.24568 0.51605 0.23232 0.51027 0.23110 0.51148 0.23474 0.51127 0.23139 0.48496 0.16632 0.48352 0.16201 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 Cl O O N N N C C C C C C C C C H H H H H H H H -0.063322 -0.259934 -0.249070 -0.100801 -0.151220 -0.601026 -0.372386 0.364231 0.215496 -0.317258 -0.352385 -0.209259 -0.185256 -0.116898 0.198011 0.228344 0.248142 0.251629 0.258637 0.253782 0.257344 0.348727 0.354473 0.00000 -1.09122497e+00 -5.48570477e-01 -1.55121919e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7736 -1.3943 -3.9428 5.0182 -93.8260 -83.9472 -97.3132 14.6910 18.5044 -2.1029 -2.1305 7.7483 -5.6177 14.6910 18.5044 -2.1029 -325.1226 -11.2490 2.8396 -30.5830 -88.7204 -76.1195 -45.2879 -11.2225 -3.5656 -14.1472 -7352.3555 -452.6546 -258.9652 480.1585 445.5137 36.9811 -29.6859 64.4184 -10.4990 -1236.9882 -1352.9794 -118.0726 20.7192 46.8306 54.4177 0 -1121.5466738 3.583E-9 7.187E-5 -1.5840035,5.7606502,-4.1766467,10.9224115,13.7575452,-1.563425 C01 [X(C9H8Cl1N3O2)] -1.091225 -0.5485705 -1.5512192 @ 0.000084267 0.000007880 -0.000007639 0.000014401 0.000045701 -0.000001023 -0.000068099 -0.000005050 0.000007040 0.000235767 0.000146983 0.000044794 -0.000144783 0.000011711 -0.000009897 0.000003330 -0.000117625 -0.000044483 0.000020045 0.000005594 -0.000022702 0.000069307 0.000035390 -0.000032385 -0.000094596 -0.000107032 0.000062076 -0.000083850 -0.000028020 0.000018621 -0.000111494 0.000005607 0.000000154 0.000131905 0.000015707 -0.000012510 0.000184523 -0.000005121 -0.000008664 -0.000305521 -0.000026524 0.000029071 0.000116078 -0.000004326 -0.000062636 0.000020399 0.000002251 0.000006448 -0.000010291 -0.000002482 0.000030027 0.000000337 -0.000019718 0.000007234 0.000013864 0.000008267 -0.000005258 -0.000008822 -0.000022941 0.000007967 -0.000022919 0.000015009 -0.000003071 -0.000031730 0.000048871 -0.000028476 -0.000012118 -0.000010132 0.000025311 217.56819999999988 AuxInfo=1/0/N:12,13,10,11,7,14,8,9,15,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:23ClOON2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2;s2;s3s4s7;s8;s8;s10;s11;s1s12s13;s3s5s6;s7;s7;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000210701 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.56819999999988 0 1 AuxInfo=1/0/N:12,13,10,11,7,14,8,9,15,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:23ClOON2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2;s2;s3s4s7;s8;s8;s10;s11;s1s12s13;s3s5s6;s7;s7;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26135.inp" -scrdir="/scratch/" chk=000210701-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000311 0.000075 0.030137 0.008947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.134381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.6136808282 174 404 174 58 58 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 23 23 23 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 0 217.56819999999988 AuxInfo=1/0/N:12,13,10,11,7,14,8,9,15,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:23ClOON2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2;s2;s3s4s7;s8;s8;s10;s11;s1s12s13;s3s5s6;s7;s7;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.032753 0.000000 8.906187 3.066538 0.000000 9.251774 3.424109 2.286963 0.000000 10.437792 4.444582 2.301444 1.441013 0.000000 11.170491 5.304180 2.375105 3.559054 2.441127 0.000000 6.905537 1.479736 2.514641 2.536304 3.696405 4.836558 0.000000 4.630422 1.406547 4.370959 4.712397 5.821247 6.646962 2.458206 0.000000 8.289100 2.398914 1.435232 1.325581 2.237597 3.502740 1.482043 3.705395 0.000000 4.115750 2.502463 5.147407 5.317706 6.550718 7.512870 2.886399 1.417213 4.347979 0.000000 4.108861 2.381362 5.250135 5.739086 6.725239 7.348028 3.732005 1.417787 4.774708 2.458236 0.000000 2.796201 3.769489 6.506025 6.714562 7.955035 8.859981 4.300623 2.447711 5.756870 1.414935 2.830228 0.000000 2.798541 3.687552 6.583014 7.048093 8.094031 8.715406 4.904941 2.448248 6.081141 2.837976 1.407510 2.457295 0.000000 1.825087 4.208274 7.104024 7.448908 8.616276 9.375292 5.113568 2.805336 6.474284 2.435160 2.430036 1.405026 1.411319 0.000000 10.199052 4.222472 1.408961 2.216274 1.345089 1.362707 3.620330 5.598593 2.204398 6.406787 6.425752 7.790134 7.800586 8.381890 0.000000 6.821095 2.123249 2.749571 3.299009 4.295071 5.072402 1.108417 2.728117 2.144608 2.814277 4.044689 4.160082 5.071098 5.098734 3.996776 0.000000 6.896490 2.136641 3.409543 2.666770 4.041483 5.601548 1.106093 2.778935 2.105337 2.871160 4.100779 4.226150 5.138155 5.170275 4.295441 1.810609 0.000000 4.959807 2.804665 4.957162 4.956537 6.230113 7.322345 2.589553 2.199066 4.055827 1.093568 3.459777 2.163646 3.931301 3.417889 6.167989 2.341455 2.375895 0.000000 4.980831 2.559290 5.091113 5.680106 6.498846 6.965173 4.034752 2.169044 4.781882 3.440472 1.093759 3.923798 2.182391 3.431096 6.148447 4.484533 4.529820 4.355972 0.000000 2.926047 4.673378 7.239846 7.359409 8.640446 9.611425 4.961249 3.441286 6.442858 2.180121 3.924046 1.093843 3.446488 2.174194 8.519334 4.693739 4.755486 2.488461 5.017637 0.000000 2.928485 4.556967 7.362529 7.892790 8.866846 9.375420 5.870350 3.442345 6.950628 3.931629 2.176177 3.445782 1.093676 2.180398 8.537036 6.075309 6.142440 5.024887 2.524374 4.346053 0.000000 11.047852 5.415066 2.570590 4.266380 3.333779 1.015457 5.077364 6.672187 3.920740 7.553217 7.289072 8.841369 8.611872 9.294076 2.075237 5.160370 5.970645 7.426649 6.889765 9.604885 9.229246 0.000000 12.099435 6.165146 3.295607 4.034319 2.694862 1.015951 5.666989 7.537273 4.255449 8.412574 8.225734 9.776145 9.610341 10.294176 2.052880 5.969067 6.337152 8.196998 7.799329 10.525228 10.252398 1.763991 0.000000 C9H8ClN3O2 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 0 217.56819999999988 AuxInfo=1/0/N:12,13,10,11,7,14,8,9,15,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:23ClOON2N2NCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2;s2;s3s4s7;s8;s8;s10;s11;s1s12s13;s3s5s6;s7;s7;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3776104 0.1587414 0.1543158 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= 6105 NPrTT= 31214 LenC2= 5167 LenP2D= 17166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.57D-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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1121.34718895781 -1121.36763006403 -0.020441106219 -1121.48377268044 -0.116142616404 -1120.92257754963 0.561195130803 -1121.47583221294 -0.553254663306 -1121.54625271927 -0.070420506333 -1121.54659257999 -0.000339860718 -1121.54663457510 -0.000041995113 -1121.54664508235 -0.000010507243 -1121.54667114510 -0.000026062750 -1121.54667101123 0.000000133868 -1121.54667124499 -0.000000233763 -1121.54667136096 -0.000000115971 -1121.54667137988 -0.000000018921 -1121.54667138312 -0.000000003240 -1121.54667138342 -0.000000000300 -1121.54667138341 0.000000000014 -1121.54667138341 0.000000000003 -1121.54667138 18 1.117307518400e+03 -4.568643383814e+03 1.364175513203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594596. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 3.82D+02 1.16D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 1.07D+02 2.50D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 6.44D-01 1.47D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 8.97D-04 4.22D-03. 61 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 2.50D-07 5.36D-05. 12 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 1.82D-11 6.76D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 4.66D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.517 6.975 109.453 4.511 4.982 76.420 359.773 11.582 221.879 22.929 8.420 145.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.200S 2017-11-20T19:13:28.000+01:00 -100.70223 -18.85892 -18.80889 -14.05630 -14.04608 -14.03030 -10.04682 -10.00569 -9.99068 -9.98094 -9.96719 -9.92878 -9.92748 -9.92653 -9.92150 -9.18125 -7.00703 -6.99321 -6.99300 -1.07318 -0.98459 -0.91097 -0.88764 -0.81217 -0.77725 -0.76045 -0.70456 -0.69528 -0.65449 -0.60885 -0.58269 -0.56452 -0.54553 -0.50715 -0.50321 -0.50221 -0.45894 -0.45015 -0.43535 -0.43418 -0.42452 -0.40969 -0.39713 -0.39175 -0.36153 -0.35113 -0.33989 -0.32615 -0.31711 -0.30771 -0.30214 -0.27213 -0.26885 -0.26659 -0.24566 -0.23561 -0.21904 -0.20315 -0.06710 -0.05652 -0.04116 -0.01517 -0.01360 0.01770 0.04514 0.05553 0.08298 0.08403 0.08687 0.09962 0.11285 0.12864 0.14035 0.14310 0.14869 0.15114 0.15987 0.19573 0.20310 0.21021 0.21705 0.24188 0.25152 0.25241 0.26528 0.28043 0.29125 0.29455 0.29836 0.30955 0.32105 0.33772 0.34418 0.34685 0.34980 0.36489 0.36805 0.37336 0.38256 0.38913 0.39360 0.40781 0.41374 0.41801 0.43439 0.44435 0.44993 0.47496 0.48279 0.49157 0.49858 0.50500 0.52174 0.52423 0.53564 0.58786 0.60115 0.61318 0.61579 0.62638 0.67182 0.68241 0.68852 0.69101 0.71354 0.73147 0.75200 0.76925 0.77823 0.81286 0.82838 0.85042 0.87053 0.88647 0.89806 0.90140 0.93905 0.96235 0.98878 1.00463 1.03208 1.06864 1.07652 1.10453 1.15734 1.18348 1.23180 1.24857 1.30340 1.32334 1.36044 1.41486 1.44770 1.66268 1.77939 5.87561 5.90637 5.91014 8.80262 22.24762 22.38420 22.41160 22.49437 22.55331 22.60402 22.61301 22.67225 22.75558 31.41519 31.44950 31.48766 41.45474 41.54546 217.70398 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 Cl O O N N N C C C C C C C C C H H H H H H H H -0.063331 -0.259903 -0.249066 -0.100808 -0.151185 -0.601011 -0.372372 0.364054 0.215517 -0.317171 -0.352367 -0.209213 -0.185282 -0.116892 0.197939 0.228343 0.248150 0.251617 0.258640 0.253778 0.257368 0.348719 0.354475 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 O N N N C C C C C C C C C -0.063331 -0.259903 -0.249066 -0.100808 -0.151185 0.102183 0.104121 0.364054 0.215517 -0.065554 -0.093728 0.044565 0.072086 -0.116892 0.197939 0.00000 1.09712183e+00 8.29752478e-01 -1.41620432e+00 2.22517323e+02 6.97484422e+00 1.09452738e+02 4.51089359e+00 4.98224931e+00 7.64200868e+01 -5.2110 -3.3169 -0.0013 -0.0010 -0.0006 3.0401 22.6884 37.0411 51.2752 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 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 22.5819 36.9951 51.2715 90.5030 132.6525 142.9189 207.9606 255.2482 276.0912 301.6874 316.7975 349.3564 398.8842 411.0918 416.7020 447.6168 459.7236 498.7298 609.6958 623.6844 631.0358 678.6905 695.4519 697.6377 759.8452 800.5071 812.3957 824.3678 860.1180 874.9935 925.3588 928.6980 944.9354 953.8753 990.9531 1002.5772 1038.6778 1072.2337 1110.7933 1161.0539 1177.4870 1213.3669 1226.3046 1291.2805 1343.6481 1360.1359 1378.7801 1404.6708 1452.0226 1474.9091 1532.2130 1575.7128 1584.7993 1604.5032 1644.1281 2978.3294 3052.6149 3156.5691 3160.4010 3175.3977 3180.5777 3575.9676 3722.8005 8.8831 4.9321 8.1161 5.9445 8.8052 7.0820 6.9880 6.2584 2.8222 2.4193 6.7277 1.6638 3.2147 5.4612 3.1333 2.9987 1.4739 2.7165 8.7295 7.3772 6.6068 9.3116 6.1330 4.0176 6.2590 1.3407 5.7593 1.5287 6.1323 9.8675 2.0010 2.1691 6.0780 1.3512 4.0007 1.9904 3.5387 2.5967 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