Gaussian 09 GINC-KIMIK2026 CBGUSER 000246046 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 245.57829999999984 0 1 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3908.inp" -scrdir="/scratch/" chk=000246046.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 000246046 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 13 13 14 14 15 15 16 16 17 9 10 12 8 11 19 9 12 20 10 12 21 9 10 18 13 14 15 22 16 23 17 24 17 25 1.7235 1.2056 1.2085 1.2087 1.4867 1.4415 1.0277 1.4233 1.4177 1.035 1.414 1.4279 1.035 1.5375 1.5321 1.1348 1.4088 1.408 1.3955 1.0889 1.394 1.0953 1.3972 1.091 1.3983 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 8 11 9 9 12 10 10 12 5 5 5 9 9 10 2 2 6 3 3 7 5 5 13 4 4 6 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 19 19 12 20 20 12 21 21 9 10 18 10 18 18 6 8 8 7 8 8 13 14 14 6 7 7 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 115.8981 111.8985 112.7744 126.0225 117.566 116.4115 126.099 117.6932 116.2049 105.2432 109.9534 112.2189 116.241 106.4974 106.7669 118.8117 124.0985 117.0776 119.4528 123.0966 117.4267 119.3593 119.8669 120.5654 122.8031 121.4928 115.6855 119.679 120.8231 119.4975 119.6457 120.417 119.9054 119.0581 120.432 120.5091 119.1545 120.3719 120.472 119.0422 119.0638 121.8939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 19 19 19 8 8 19 19 12 12 20 20 9 9 20 20 12 12 21 21 10 10 21 21 5 5 10 10 18 18 5 5 9 9 18 18 5 5 14 14 5 5 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 25 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 10 18 9 10 18 13 14 13 14 2 8 2 8 4 7 4 7 3 8 3 8 4 6 4 6 2 6 2 6 2 6 3 7 3 7 3 7 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 15 -105.4581 128.6351 9.9617 123.3218 -2.585 -121.2584 -132.794 52.4208 -1.9878 -176.773 172.4879 -6.291 -7.5864 173.6347 178.2767 -3.2703 -1.6498 176.8032 -179.7903 1.9326 0.8443 -177.4328 -175.8684 5.6565 3.5053 -174.9698 72.6979 -108.5942 -165.3865 13.3214 -46.6078 132.1001 -70.1651 108.0441 170.4411 -11.3498 51.8093 -129.9815 -174.5291 5.2596 0.2188 -179.9924 174.9423 -3.0006 0.2209 -177.722 -0.6223 179.6943 179.5862 -0.0972 -0.2445 -179.7735 177.709 -1.82 -179.4876 0.609 0.1955 -179.7079 179.9251 -0.1715 -0.5463 179.357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6523 LenP2D= 21795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.14D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00194 0.00517 0.00612 0.01358 0.01422 0.01429 0.01439 0.01857 0.02033 0.02059 0.02087 0.02128 0.02133 0.02140 0.02175 0.02525 0.02693 0.03174 0.04213 0.05283 0.06343 0.06847 0.13572 0.15601 0.15827 0.15969 0.15989 0.16048 0.16157 0.16648 0.17381 0.19349 0.21970 0.22233 0.22793 0.23431 0.23736 0.24313 0.24924 0.25014 0.25181 0.27489 0.28183 0.29210 0.30075 0.31010 0.34089 0.34529 0.34681 0.34951 0.36234 0.38973 0.40029 0.40706 0.41635 0.41889 0.42024 0.42250 0.43246 0.43888 0.44958 0.45864 0.46213 0.47940 0.50293 0.73281 0.99897 1.00592 RFO step: Lambda=-5.57393925D-07. 1 2 3 0.00235012 0.00000264 0.00000000 0.00000200 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.45071 2.37238 2.36935 2.36852 2.76878 2.66824 1.92779 2.66107 2.65872 1.93862 2.66099 2.67359 1.93906 2.92299 2.91237 2.08817 2.69027 2.68750 2.66186 2.07262 2.66729 2.06701 2.66219 2.06691 2.65788 2.06711 2.16523 2.05149 2.04823 2.21018 2.05180 2.01726 2.22840 2.04485 2.00781 1.92094 1.89729 1.90554 1.99822 1.86988 1.86961 2.11857 2.14406 2.01841 2.11932 2.15339 2.00880 2.07230 2.13167 2.07915 2.14757 2.13388 2.00128 2.10636 2.09543 2.08128 2.09713 2.10594 2.07866 2.07950 2.10027 2.10333 2.08782 2.09404 2.10109 2.08142 2.08568 2.11605 -1.61094 2.47092 0.43689 1.74053 -0.46080 -2.49484 -2.82345 0.33143 0.10864 -3.01968 2.93962 -0.27034 -0.10196 2.97126 -3.10946 0.00032 -0.06615 3.04362 -3.01593 0.18581 0.05179 -3.02965 -3.12695 0.04618 0.08718 -3.02287 1.40404 -1.66808 -2.73609 0.47498 -0.66582 2.54525 -1.35822 1.72190 2.76916 -0.43390 0.69874 -2.50432 -3.14153 0.01668 -0.01281 -3.13779 -3.12700 0.07307 0.02793 -3.05519 -0.00936 -3.13709 3.11575 -0.01199 -0.02076 -3.13951 3.06326 -0.05548 -3.13354 0.01692 -0.00583 -3.13856 -3.13460 -0.00189 -0.01595 3.11676 -0.00007 0.00011 0.00013 0.00019 0.00010 -0.00014 -0.00013 -0.00001 -0.00018 0.00000 -0.00026 -0.00016 -0.00002 -0.00002 -0.00008 -0.00008 -0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00008 0.00001 0.00009 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00006 0.00004 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00002 -0.00005 0.00008 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00002 -0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00005 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00019 0.00006 0.00009 0.00009 0.00026 0.00001 -0.00002 -0.00001 -0.00011 -0.00001 -0.00006 -0.00010 -0.00002 -0.00002 -0.00008 -0.00008 -0.00001 -0.00003 0.00004 0.00002 0.00004 0.00003 0.00004 0.00001 0.00006 0.00000 -0.00019 0.00009 -0.00010 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00020 -0.00010 -0.00005 -0.00003 0.00025 0.00014 -0.00004 -0.00001 0.00009 -0.00005 -0.00005 0.00005 0.00007 -0.00019 0.00012 -0.00001 -0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00006 -0.00002 0.00008 -0.00006 0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00004 0.00008 -0.00081 -0.00057 -0.00065 0.00033 0.00057 0.00048 -0.00010 -0.00013 -0.00121 -0.00125 0.00015 0.00068 -0.00021 0.00032 -0.00007 -0.00052 0.00029 -0.00016 -0.00062 0.00007 -0.00050 0.00020 -0.00033 0.00010 -0.00046 -0.00002 0.00039 -0.00015 0.00008 -0.00045 0.00041 -0.00012 0.00046 -0.00025 0.00082 0.00011 0.00043 -0.00028 0.00013 0.00017 0.00015 0.00020 -0.00013 -0.00018 -0.00016 -0.00021 -0.00002 0.00006 -0.00007 0.00001 0.00005 0.00014 0.00009 0.00019 -0.00006 -0.00010 -0.00015 -0.00018 0.00005 0.00009 -0.00004 -0.00001 -0.00033 0.00008 0.00011 0.00014 0.00016 -0.00027 -0.00017 -0.00006 -0.00037 0.00002 -0.00048 -0.00021 -0.00002 0.00004 -0.00012 -0.00016 -0.00003 0.00003 -0.00008 0.00004 -0.00001 -0.00008 0.00016 0.00004 0.00010 0.00003 0.00008 -0.00022 -0.00003 -0.00019 0.00005 0.00007 0.00008 -0.00006 -0.00002 -0.00037 -0.00022 0.00049 -0.00049 0.00015 0.00053 0.00023 -0.00008 -0.00014 0.00009 -0.00001 -0.00007 -0.00015 0.00018 -0.00003 0.00014 -0.00009 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00016 -0.00014 0.00011 -0.00006 -0.00005 0.00012 -0.00011 -0.00002 0.00009 0.00013 -0.00022 0.00103 0.00206 0.00128 0.00204 0.00307 0.00229 -0.00129 -0.00140 -0.00232 -0.00243 -0.00191 -0.00182 -0.00110 -0.00101 -0.00052 0.00086 -0.00132 0.00007 0.00080 0.00069 0.00075 0.00064 0.00114 -0.00024 0.00119 -0.00019 0.00304 0.00294 0.00210 0.00200 0.00257 0.00247 -0.00259 -0.00248 -0.00158 -0.00147 -0.00184 -0.00173 0.00003 -0.00011 0.00014 0.00000 -0.00013 -0.00048 -0.00024 -0.00059 0.00012 -0.00020 0.00026 -0.00006 0.00008 0.00014 0.00044 0.00049 -0.00044 -0.00029 -0.00012 0.00003 0.00034 0.00019 0.00028 0.00013 -0.00014 0.00014 0.00020 0.00023 0.00042 -0.00025 -0.00020 -0.00008 -0.00048 0.00001 -0.00054 -0.00031 -0.00004 0.00002 -0.00020 -0.00024 -0.00004 0.00000 -0.00004 0.00007 0.00003 -0.00005 0.00020 0.00005 0.00016 0.00003 -0.00012 -0.00013 -0.00013 -0.00018 0.00010 0.00005 0.00007 -0.00004 -0.00003 -0.00058 -0.00032 0.00044 -0.00051 0.00039 0.00067 0.00018 -0.00009 -0.00005 0.00004 -0.00006 -0.00002 -0.00008 -0.00001 0.00009 0.00012 -0.00010 0.00001 0.00000 0.00002 -0.00002 -0.00007 0.00014 -0.00006 0.00004 -0.00004 0.00000 0.00009 -0.00012 0.00003 0.00005 0.00009 -0.00014 0.00022 0.00149 0.00063 0.00237 0.00364 0.00277 -0.00139 -0.00153 -0.00353 -0.00368 -0.00176 -0.00114 -0.00131 -0.00070 -0.00060 0.00035 -0.00103 -0.00009 0.00018 0.00077 0.00025 0.00084 0.00081 -0.00013 0.00074 -0.00021 0.00343 0.00279 0.00218 0.00155 0.00298 0.00235 -0.00212 -0.00272 -0.00076 -0.00136 -0.00141 -0.00201 0.00015 0.00006 0.00029 0.00020 -0.00026 -0.00066 -0.00041 -0.00081 0.00010 -0.00013 0.00019 -0.00004 0.00013 0.00028 0.00053 0.00068 -0.00050 -0.00039 -0.00027 -0.00016 0.00039 0.00028 0.00024 0.00013 3.45057 2.37252 2.36955 2.36874 2.76920 2.66799 1.92759 2.66099 2.65824 1.93863 2.66045 2.67328 1.93903 2.92301 2.91217 2.08793 2.69023 2.68750 2.66182 2.07269 2.66732 2.06696 2.66239 2.06696 2.65804 2.06714 2.16512 2.05136 2.04810 2.21000 2.05190 2.01731 2.22847 2.04481 2.00779 1.92036 1.89697 1.90598 1.99770 1.87028 1.87028 2.11876 2.14397 2.01836 2.11936 2.15333 2.00879 2.07222 2.13166 2.07923 2.14770 2.13377 2.00129 2.10636 2.09544 2.08127 2.09707 2.10608 2.07860 2.07954 2.10023 2.10333 2.08791 2.09393 2.10112 2.08147 2.08577 2.11590 -1.61071 2.47242 0.43751 1.74290 -0.45716 -2.49206 -2.82484 0.32989 0.10510 -3.02335 2.93787 -0.27148 -0.10327 2.97056 -3.11006 0.00067 -0.06719 3.04354 -3.01575 0.18658 0.05204 -3.02881 -3.12614 0.04605 0.08792 -3.02308 1.40746 -1.66529 -2.73390 0.47653 -0.66283 2.54760 -1.36035 1.71917 2.76840 -0.43526 0.69733 -2.50633 -3.14138 0.01674 -0.01252 -3.13759 -3.12726 0.07241 0.02752 -3.05599 -0.00926 -3.13723 3.11594 -0.01203 -0.02063 -3.13923 3.06379 -0.05481 -3.13404 0.01653 -0.00610 -3.13871 -3.13421 -0.00162 -0.01571 3.11688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000051 0.009705 0.002350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.129945e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 13 13 14 14 15 15 16 16 17 9 10 12 8 11 19 9 12 20 10 12 21 9 10 18 13 14 15 22 16 23 17 24 17 25 1.826 1.2554 1.2538 1.2534 1.4652 1.412 1.0201 1.4082 1.4069 1.0259 1.4081 1.4148 1.0261 1.5468 1.5412 1.105 1.4236 1.4222 1.4086 1.0968 1.4115 1.0938 1.4088 1.0938 1.4065 1.0939 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A38 A39 A40 A41 A42 8 8 11 9 9 12 10 10 12 5 5 5 9 9 10 2 2 6 3 3 7 5 5 13 4 4 6 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 19 19 12 20 20 12 21 21 9 10 18 10 18 18 6 8 8 7 8 8 13 14 14 6 7 7 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 124.0587 117.5416 117.3549 126.634 117.5593 115.5807 127.6779 117.1614 115.0393 110.0616 108.7066 109.1795 114.4895 107.1364 107.1208 121.3853 122.8458 115.6461 121.4279 123.3803 115.0958 118.7338 122.1356 119.1263 123.0469 122.2622 114.6647 120.6854 120.0591 119.2488 120.1568 120.6613 119.0985 119.1464 120.3368 120.512 119.6234 119.9799 120.3836 119.2568 119.5007 121.2406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 11 11 11 19 19 19 8 8 19 19 12 12 20 20 9 9 20 20 12 12 21 21 10 10 21 21 5 5 10 10 18 18 5 5 9 9 18 18 5 5 14 14 5 5 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 10 18 9 10 18 13 14 13 14 2 8 2 8 4 7 4 7 3 8 3 8 4 6 4 6 2 6 2 6 2 6 3 7 3 7 3 7 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 -92.2999 141.5736 25.0317 99.7248 -26.4018 -142.9437 -161.7716 18.9894 6.2244 -173.0146 168.428 -15.4894 -5.8421 170.2404 -178.1589 0.0182 -3.7902 174.3868 -172.8001 10.6463 2.9673 -173.5863 -179.1611 2.6459 4.9953 -173.1977 80.4454 -95.5739 -156.7662 27.2145 -38.1484 145.8323 -77.8206 98.6576 158.6613 -24.8606 40.0346 -143.4872 -179.9963 0.9557 -0.734 -179.7819 -179.1637 4.1868 1.6002 -175.0493 -0.5365 -179.7423 178.5191 -0.6867 -1.1897 -179.8807 175.512 -3.179 -179.5384 0.9696 -0.3341 -179.8261 -179.5993 -0.1086 -0.9136 -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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57829999999984 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.062916 0.000000 7.920059 4.779292 0.000000 10.800339 4.572503 4.569513 0.000000 5.933442 2.997443 3.050288 4.983048 0.000000 8.804380 2.265666 4.086545 2.308155 3.385252 0.000000 9.181606 4.072547 2.267228 2.302833 3.443072 2.409095 0.000000 6.771401 2.428149 2.414532 4.174588 1.486678 2.526271 2.518442 0.000000 7.431903 1.205618 3.732015 3.627800 2.403364 1.423299 2.877714 1.537528 0.000000 7.909079 3.727906 1.208497 3.616991 2.472288 2.881140 1.413998 1.532122 2.606628 0.000000 4.495192 3.529069 3.922564 6.371223 1.441517 4.583774 4.767520 2.481984 3.355691 3.612841 0.000000 9.633036 3.589883 3.603674 1.208689 3.858554 1.417729 1.427908 2.968483 2.531629 2.533279 5.218416 0.000000 3.988991 4.930930 4.423246 7.397209 2.460518 5.823656 5.648547 3.642070 4.689930 4.437588 1.408828 6.281299 0.000000 3.989345 3.148512 4.860096 6.912577 2.466188 4.832302 5.511699 3.013837 3.446522 4.414950 1.408039 5.750608 2.446398 0.000000 2.694559 5.791644 5.650093 8.714750 3.735992 7.004956 6.975746 4.818724 5.767474 5.718922 2.424669 7.578335 1.395475 2.815806 0.000000 2.695786 4.376039 5.992711 8.306167 3.738210 6.204874 6.862241 4.360244 4.810425 5.697207 2.422306 7.143091 2.813986 1.394003 2.443752 0.000000 1.723510 5.546019 6.309785 9.094611 4.210279 7.146785 7.478333 5.085603 5.796529 6.229560 2.771687 7.929958 2.406962 2.407853 1.397192 1.398317 0.000000 6.336484 2.667898 2.681905 5.017603 2.184917 3.305628 3.288202 1.134786 2.154684 2.153661 2.565306 3.818994 3.705244 2.750467 4.668686 3.949048 4.745030 0.000000 6.397637 3.904527 2.785516 4.985516 1.027743 3.818229 3.337958 2.099092 3.136274 2.442374 2.069111 3.954495 2.545837 3.339720 3.934337 4.487165 4.700957 2.887635 0.000000 9.356398 2.490586 5.120008 2.534647 4.195323 1.035013 3.336505 3.461771 2.111983 3.915627 5.309605 2.094426 6.586786 5.396476 7.707857 6.719897 7.746491 4.168172 4.675083 0.000000 9.975693 5.102243 2.492991 2.519151 4.289558 3.332549 1.035042 3.455905 3.911039 2.105001 5.595142 2.101310 6.333073 6.433805 7.676677 7.756324 8.282251 4.143162 4.006638 4.170883 0.000000 4.846036 5.531826 4.184438 7.314927 2.694603 6.036655 5.506519 3.913783 5.083429 4.362466 2.177769 6.267413 1.088926 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187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70415 -18.79489 -18.78973 -18.78973 -14.08324 -14.07901 -14.04287 -10.08319 -10.06010 -10.05320 -9.99693 -9.95858 -9.95787 -9.92071 -9.92002 -9.91839 -9.91100 -9.18544 -7.01068 -6.99730 -6.99681 -1.04729 -1.03274 -1.02887 -0.91128 -0.88483 -0.87053 -0.82925 -0.77417 -0.72319 -0.69865 -0.65475 -0.63899 -0.62092 -0.58663 -0.56657 -0.55243 -0.54532 -0.50232 -0.48959 -0.46893 -0.45802 -0.43927 -0.42782 -0.42130 -0.42049 -0.41659 -0.40728 -0.40621 -0.39668 -0.39079 -0.37296 -0.36315 -0.34532 -0.32860 -0.31156 -0.28801 -0.28604 -0.28253 -0.27724 -0.26972 -0.25758 -0.24425 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AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.213742 0.000000 8.399401 4.801841 0.000000 10.778069 4.656755 4.658683 0.000000 6.058703 3.158976 3.115108 4.873505 0.000000 8.798622 2.323868 4.113497 2.339583 3.303715 0.000000 9.319993 4.084093 2.322939 2.337888 3.299716 2.375389 0.000000 7.008522 2.464754 2.464444 4.197606 1.465174 2.502188 2.489755 0.000000 7.586967 1.255409 3.751318 3.652777 2.468619 1.408178 2.841874 1.546780 0.000000 8.221011 3.743670 1.253804 3.660295 2.443426 2.867840 1.408134 1.541158 2.596925 0.000000 4.647299 3.606831 4.162966 6.217549 1.411974 4.440503 4.690810 2.541185 3.373503 3.706532 0.000000 9.645982 3.634937 3.652520 1.253366 3.725825 1.406935 1.414805 2.948664 2.515316 2.533753 5.068853 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2.950221 0.000000 9.277714 2.543796 5.133279 2.537315 4.128663 1.025875 3.291253 3.432964 2.090965 3.891246 5.138011 2.068405 6.266791 5.409913 7.404179 6.701256 7.580181 4.188224 4.362738 0.000000 10.134638 5.098493 2.535693 2.522981 4.135275 3.285540 1.026108 3.422828 3.862837 2.086846 5.522442 2.069647 6.343116 6.368022 7.721435 7.740317 8.318102 4.165526 3.835454 4.109240 0.000000 4.965887 5.529978 4.916403 6.962531 2.667539 5.740354 5.492778 4.098762 5.051580 4.705323 2.189489 6.001980 1.096785 3.450581 2.167206 3.921143 3.421083 4.487177 2.377748 6.447246 6.080286 0.000000 4.965153 2.492166 4.799766 6.534759 2.743980 4.330145 5.195852 2.734477 2.945932 4.211140 2.192155 5.338946 3.450755 1.093813 3.926723 2.165709 3.420623 2.264297 3.746285 4.848050 6.152793 4.364803 0.000000 2.929728 6.853190 6.957438 9.250194 4.614606 7.705953 7.782028 5.937179 6.766489 6.829876 3.453166 8.226840 2.176413 3.928649 1.093760 3.443184 2.178435 5.983219 4.694688 8.307163 8.446362 2.496984 5.020257 0.000000 2.931021 4.784077 6.834520 8.941752 4.650889 6.738851 7.562555 5.079921 5.393778 6.474987 3.447098 7.761204 3.918253 2.175272 3.442661 1.093865 2.175103 4.535546 5.506446 7.167143 8.480177 5.014944 2.490578 4.344322 0.000000 1.1370102 0.1705741 0.1607358 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6508 LenP2D= 21681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.61D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1234.41997464019 -1234.05036897855 0.369605661632 -1234.65700433075 -0.606635352196 -1234.81612940365 -0.159125072901 -1234.82629263925 -0.010163235595 -1234.82997508334 -0.003682444090 -1234.83029436998 -0.000319286639 -1234.83034054469 -0.000046174711 -1234.83034750892 -0.000006964236 -1234.83043163390 -0.000084124978 -1234.83042991810 0.000001715803 -1234.83043205554 -0.000002137447 -1234.83043202309 0.000000032460 -1234.83043206917 -0.000000046083 -1234.83043207176 -0.000000002595 -1234.83043207188 -0.000000000113 -1234.83043207187 0.000000000005 -1234.83043207190 -0.000000000035 -1234.83043207 18 1.230843766594e+03 -5.368660431373e+03 1.670320461909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.09367883e-01 3.60266515e-01 3.03624748e-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 25 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.046808210 -0.006543760 -0.008694321 -0.037050797 -0.053298991 -0.039203866 -0.033594774 0.065206618 0.015785721 0.065315443 -0.008965237 0.014467963 -0.010918214 0.016347837 -0.005193049 -0.004390111 0.009879182 0.007713517 -0.004020076 -0.013241957 -0.004892745 0.002969649 -0.007431149 -0.009437715 0.048126967 0.044742195 0.025097864 0.035804635 -0.049426295 -0.011793095 0.015251370 -0.004607474 0.010927246 -0.055329406 0.008544544 -0.013349625 0.003565358 0.000160551 0.002874032 0.008165484 -0.002236983 -0.007039276 -0.003820538 0.002902786 0.005412453 -0.001446106 -0.000953269 -0.005741955 0.022917017 0.002801026 0.004078149 0.005195947 -0.005341468 0.014390028 -0.001236608 -0.001777974 0.000619735 -0.003619150 0.007283194 0.001923653 -0.004369091 -0.006637056 -0.002788008 0.002374795 0.002611341 0.003628548 -0.000219818 0.000042506 0.001719848 -0.001892778 0.000829030 0.000728209 -0.000970988 -0.000889198 -0.001233315 0.065315443 0.020952917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1234.85129211011 -1234.85162488594 -0.000332775828 -1234.85161784970 0.000007036232 -1234.85162724119 -0.000009391487 -1234.85165655832 -0.000029317126 -1234.85165637077 0.000000187550 -1234.85165676713 -0.000000396362 -1234.85165684888 -0.000000081746 -1234.85165692491 -0.000000076032 -1234.85165692732 -0.000000002414 -1234.85165692744 -0.000000000116 -1234.85165692743 0.000000000012 -1234.85165692742 0.000000000002 -1234.85165693 13 1.230093756505e+03 -5.339205209085e+03 1.655902107861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97452 1.01050 1.08670 0.92847 1.78303 1.80167 1.80290 0.22887 0.22794 0.22740 0.67208 0.90369 0.92419 0.59237 0.96474 0.96904 1.13255 0.85912 0.97896 0.85910 1.21132 1.13979 1.01617 0.38958 0.30143 0.31064 1.13256 0.85911 0.98155 0.85624 1.25580 1.06535 1.04261 0.41202 0.20650 0.36106 1.13255 0.85914 0.97973 0.85113 1.03086 1.29257 1.04775 0.24272 0.42742 0.34668 1.15905 0.83127 0.80751 0.75044 0.95351 1.22014 0.95066 0.13110 0.49060 0.13969 1.15918 0.83108 0.83396 0.70786 1.01553 1.00321 1.10610 0.14902 0.21858 0.34216 1.15920 0.83106 0.83441 0.71137 1.01471 0.98307 1.12250 0.15590 0.14790 0.41501 1.17426 0.81409 0.73036 0.64608 0.87495 0.86802 0.89504 0.11742 0.01615 0.14603 1.17458 0.81403 0.79653 0.25061 0.81330 0.89299 0.76193 0.09101 0.10057 0.09850 1.17455 0.81400 0.79057 0.27273 0.83407 0.89396 0.74845 0.10904 0.07123 0.16411 1.17441 0.81414 0.76900 0.28978 0.81776 0.81745 0.93345 -0.07869 0.12413 -0.15718 1.17447 0.81448 0.79775 0.12091 0.85587 0.84493 0.80025 0.07416 0.18788 0.13407 1.17433 0.81415 0.74718 0.54292 0.90246 0.82219 0.90571 0.10798 0.24803 0.15245 1.17432 0.81413 0.74995 0.53233 0.92435 0.80818 0.90253 0.07244 0.22205 0.14339 1.17439 0.81411 0.75516 0.51247 0.92112 0.78582 0.90656 0.05580 0.18967 0.06748 1.17439 0.81407 0.75327 0.53453 0.90516 0.79153 0.91659 -0.01389 0.22330 0.10796 1.17447 0.81404 0.74665 0.64564 0.75380 0.85375 0.93473 -0.03313 0.21772 0.01658 0.50449 0.19962 0.49634 0.19594 0.47877 0.14951 0.47896 0.14628 0.51421 0.26119 0.51133 0.21437 0.51166 0.23459 0.51148 0.23456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N C C C C C C C C C C H H H H H H H H -0.065958 -0.198664 -0.172791 -0.210562 -0.433970 -0.366677 -0.375125 -0.282388 0.205945 0.127295 0.495755 0.195224 -0.417393 -0.343674 -0.182578 -0.206903 -0.124242 0.295897 0.307721 0.371714 0.374765 0.224595 0.274299 0.253755 0.253962 0.00000 1.06930403e+00 2.39566671e-01 5.60844079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7179 0.6089 1.4255 3.1289 -123.9449 -114.6600 -98.7647 -1.0730 -5.0918 2.5055 -11.4884 -2.2035 13.6919 -1.0730 -5.0918 2.5055 142.7985 8.8840 19.6406 61.4280 40.8519 -14.9737 19.5228 23.6356 14.5230 -0.3877 -7728.3169 -979.4584 -496.1181 -435.6290 -230.5500 -493.5080 -83.9524 -22.8855 -84.5768 -1209.8306 -1180.3026 -241.2844 34.8442 30.8682 -122.1169 0 -1234.8516569 4.148E-9 1.07E-4 -8.5413167,-1.6382512,10.1795679,-0.7977455,-3.7856626,1.8627796 C01 [X(C10H8Cl1N3O3)] 1.069304 0.2395667 0.5608441 @ 0.000071395 0.000012626 0.000015947 -0.000042625 -0.000048427 -0.000115047 -0.000074654 0.000118563 0.000026105 0.000148193 -0.000036810 0.000123493 -0.000089756 -0.000073924 0.000193803 0.000108155 0.000081880 0.000099978 -0.000154660 -0.000095186 -0.000040750 -0.000044226 0.000184371 -0.000270815 0.000064223 0.000070014 0.000242138 0.000352538 -0.000302800 0.000048421 0.000012761 -0.000021448 0.000037129 -0.000310377 0.000088472 -0.000306341 0.000065159 -0.000001167 -0.000026144 0.000090176 0.000015388 -0.000017403 -0.000011525 0.000023815 0.000072554 -0.000001377 0.000011606 -0.000066089 -0.000119636 -0.000016934 -0.000007718 0.000011631 -0.000037725 0.000074769 -0.000055242 -0.000019078 -0.000120326 -0.000005456 -0.000008660 0.000001155 -0.000026722 -0.000010691 -0.000002973 0.000002460 0.000018974 0.000021268 -0.000007271 0.000036817 0.000002683 0.000003220 0.000011207 0.000015290 0.000013616 -0.000000883 -0.000001129 245.57829999999984 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000246046 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H8ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.57829999999984 0 1 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19722.inp" -scrdir="/scratch/" chk=000246046-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 000246046 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 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 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| 0.000373 0.000112 0.059952 0.017722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.094058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.3576880215 194 452 194 65 65 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57829999999984 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.213742 0.000000 8.399401 4.801841 0.000000 10.778070 4.656756 4.658683 0.000000 6.058703 3.158976 3.115108 4.873505 0.000000 8.798622 2.323869 4.113497 2.339583 3.303715 0.000000 9.319993 4.084093 2.322938 2.337888 3.299716 2.375389 0.000000 7.008522 2.464755 2.464444 4.197607 1.465174 2.502189 2.489755 0.000000 7.586967 1.255409 3.751318 3.652777 2.468620 1.408178 2.841874 1.546781 0.000000 8.221012 3.743670 1.253804 3.660294 2.443426 2.867840 1.408133 1.541159 2.596925 0.000000 4.647298 3.606831 4.162966 6.217549 1.411974 4.440504 4.690810 2.541185 3.373503 3.706533 0.000000 9.645982 3.634937 3.652520 1.253366 3.725824 1.406934 1.414805 2.948664 2.515316 2.533753 5.068853 0.000000 4.110321 4.950302 4.977890 7.136151 2.439897 5.591340 5.630445 3.797195 4.681153 4.703081 1.423630 6.075173 0.000000 4.117228 3.300537 4.883669 6.907411 2.480420 4.831689 5.458238 3.015529 3.531919 4.411736 1.422161 5.716262 2.453607 0.000000 2.798837 5.815091 6.199295 8.478460 3.736234 6.798786 6.989544 4.984580 5.778724 5.995419 2.461215 7.402601 1.408594 2.834899 0.000000 2.800368 4.499454 6.116477 8.290858 3.760958 6.193609 6.850753 4.415678 4.897082 5.765755 2.455939 7.113749 2.824476 1.411469 2.453181 0.000000 1.826036 5.616083 6.671024 8.974975 4.232754 7.041507 7.498585 5.216013 5.853015 6.425199 2.821267 7.837283 2.429346 2.435783 1.408768 1.406491 0.000000 6.673651 2.644804 2.655736 5.113023 2.105133 3.332316 3.312988 1.105012 2.149608 2.144506 2.665376 3.863107 3.986908 2.705048 4.975130 4.015403 4.968242 0.000000 6.569901 3.934487 3.144661 4.657605 1.020142 3.535215 3.151714 2.137683 3.075970 2.548384 2.087608 3.645411 2.590436 3.375239 3.993756 4.541291 4.771192 2.950220 0.000000 9.277714 2.543797 5.133279 2.537316 4.128664 1.025875 3.291254 3.432965 2.090965 3.891246 5.138011 2.068405 6.266792 5.409914 7.404179 6.701256 7.580182 4.188224 4.362739 0.000000 10.134637 5.098494 2.535693 2.522981 4.135275 3.285540 1.026108 3.422828 3.862837 2.086845 5.522442 2.069647 6.343116 6.368022 7.721434 7.740316 8.318101 4.165526 3.835453 4.109240 0.000000 4.965887 5.529977 4.916403 6.962531 2.667539 5.740354 5.492778 4.098761 5.051580 4.705323 2.189489 6.001979 1.096785 3.450580 2.167206 3.921143 3.421083 4.487176 2.377748 6.447247 6.080286 0.000000 4.965153 2.492165 4.799765 6.534759 2.743979 4.330144 5.195852 2.734477 2.945931 4.211139 2.192154 5.338946 3.450755 1.093813 3.926723 2.165709 3.420624 2.264296 3.746285 4.848050 6.152792 4.364803 0.000000 2.929728 6.853190 6.957438 9.250195 4.614605 7.705953 7.782028 5.937179 6.766489 6.829877 3.453165 8.226839 2.176412 3.928649 1.093760 3.443184 2.178435 5.983219 4.694688 8.307163 8.446362 2.496984 5.020257 0.000000 2.931020 4.784078 6.834520 8.941752 4.650889 6.738852 7.562556 5.079922 5.393779 6.474988 3.447098 7.761204 3.918254 2.175273 3.442661 1.093866 2.175103 4.535547 5.506446 7.167143 8.480177 5.014944 2.490579 4.344323 0.000000 C10H8ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57829999999984 AuxInfo=1/0/N:15,16,13,14,17,11,8,9,10,12,1,5,6,7,2,3,4/E:(1,2)(3,4)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:25ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5;s2s6s8;s3s7s8;s5;s4s6s7;s11;s11;s13;s14;s1s15s16;s8;s5;s6;s7;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1370102 0.1705741 0.1607358 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= 7503 NPrTT= 38606 LenC2= 6508 LenP2D= 21681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.61D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1234.42610091713 -1233.87985269300 0.546248224129 -1234.49314424221 -0.613291549204 -1234.84457726369 -0.351433021485 -1234.84846220994 -0.003884946251 -1234.85093850783 -0.002476297882 -1234.85140039435 -0.000461886522 -1234.85153493767 -0.000134543324 -1234.85155632429 -0.000021386615 -1234.85156014068 -0.000003816398 -1234.85169814684 -0.000138006153 -1234.85169837893 -0.000000232091 -1234.85169831552 0.000000063410 -1234.85169845556 -0.000000140047 -1234.85169847481 -0.000000019249 -1234.85169847561 -0.000000000794 -1234.85169847565 -0.000000000041 -1234.85169847566 -0.000000000015 -1234.85169847568 -0.000000000020 -1234.85169848 19 1.230093769325e+03 -5.339205019444e+03 1.655901863622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613075. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.28D-09 XBig12= 4.88D+02 8.81D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 1.60D+02 2.44D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 8.57D-01 1.45D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 1.38D-03 4.35D-03. 68 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 5.04D-07 6.60D-05. 18 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 3.83D-11 5.73D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 6.37D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 389 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.474 -4.614 121.712 -13.778 11.491 96.630 415.990 -15.747 251.179 -49.795 35.349 194.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1384.100S 2018-01-31T13:18:39.000+01:00 -100.69935 -18.79966 -18.79716 -18.79552 -14.09562 -14.09239 -14.05180 -10.09331 -10.06657 -10.05923 -10.00414 -9.97037 -9.96310 -9.92604 -9.92402 -9.92384 -9.91799 -9.17836 -7.00412 -6.99032 -6.99013 -1.03519 -1.00999 -1.00578 -0.92130 -0.89227 -0.88427 -0.80797 -0.76609 -0.72934 -0.69586 -0.66247 -0.65388 -0.63570 -0.59735 -0.57158 -0.55768 -0.54549 -0.50793 -0.49685 -0.48081 -0.46179 -0.43724 -0.42988 -0.42334 -0.41829 -0.41607 -0.40837 -0.39949 -0.39642 -0.39072 -0.37059 -0.36005 -0.34263 -0.32668 -0.31554 -0.29264 -0.28761 -0.28594 -0.27639 -0.26604 -0.26236 -0.24430 -0.24244 -0.19158 -0.12720 -0.07841 -0.05443 -0.03694 -0.03504 -0.01248 0.02356 0.03455 0.05447 0.07352 0.08523 0.08905 0.09814 0.10956 0.11269 0.12376 0.13364 0.13977 0.14289 0.15479 0.16998 0.17943 0.20172 0.20671 0.21478 0.23209 0.23524 0.24586 0.26812 0.27079 0.27960 0.28909 0.29304 0.29697 0.30367 0.30943 0.31938 0.33115 0.34517 0.34992 0.35611 0.36584 0.37098 0.37802 0.38298 0.38999 0.39931 0.40847 0.41542 0.42109 0.42756 0.43601 0.44243 0.45910 0.46395 0.48564 0.48634 0.50010 0.51784 0.54355 0.55267 0.57997 0.58436 0.60659 0.61465 0.61707 0.62712 0.65502 0.66762 0.68109 0.69111 0.71290 0.72888 0.74533 0.75200 0.76884 0.77360 0.78215 0.78570 0.80541 0.81248 0.82290 0.83964 0.85427 0.87402 0.88505 0.90843 0.93513 0.94085 0.96342 0.97601 1.01009 1.02723 1.09312 1.12018 1.12457 1.13296 1.15395 1.18927 1.27307 1.28225 1.34249 1.36303 1.44733 1.50480 1.59417 1.64563 1.65965 5.87858 5.90931 5.91308 8.80632 22.24514 22.28503 22.39615 22.43641 22.51078 22.55796 22.56124 22.61249 22.68010 22.76130 31.39502 31.42251 31.50819 41.48197 41.48984 41.50789 217.70771 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N C C C C C C C C C C H H H H H H H H -0.065911 -0.198638 -0.172728 -0.210501 -0.433852 -0.366543 -0.374983 -0.282116 0.205702 0.127093 0.495556 0.195023 -0.417249 -0.343681 -0.182605 -0.206834 -0.124306 0.295831 0.307718 0.371717 0.374774 0.224568 0.274263 0.253774 0.253927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N N N C C C C C C C C C C -0.065911 -0.198638 -0.172728 -0.210501 -0.126134 0.005174 -0.000209 0.013715 0.205702 0.127093 0.495556 0.195023 -0.192681 -0.069418 0.071169 0.047093 -0.124306 0.00000 1.09890549e+00 -3.29466387e-01 -4.46362075e-01 2.41474078e+02 -4.61361587e+00 1.21711733e+02 -1.37782162e+01 1.14908028e+01 9.66296965e+01 -2.0975 0.0019 0.0024 0.0034 2.6920 11.6207 20.0938 38.8993 49.2757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9565 38.8958 49.2629 85.8086 123.9725 137.0372 144.9611 182.6278 219.1421 268.5714 308.2822 336.7908 354.1583 357.7297 374.4170 411.4659 450.5030 465.2236 496.4967 511.2152 570.3761 606.8875 613.6084 628.9611 662.1904 685.5649 696.4810 724.7378 756.3770 792.7034 804.0776 819.1489 836.4565 905.3929 928.3596 938.1593 949.4867 985.0489 989.7113 1074.8787 1090.2062 1125.6369 1190.8169 1206.3431 1269.8053 1280.1947 1294.9747 1305.0885 1314.5353 1346.8732 1367.4961 1376.7907 1379.7154 1408.7002 1476.4355 1494.3539 1591.0519 1611.7218 1634.3836 1661.4550 1677.6779 3038.1419 3126.2160 3154.9851 3170.4832 3174.9579 3512.5591 3515.0812 3561.8388 11.8364 9.8615 4.4194 8.9001 7.0688 8.0590 10.9692 9.2496 6.6486 5.1427 2.7157 3.0502 10.2021 3.5257 5.3717 2.9966 6.2105 9.4119 3.2717 4.8662 4.6790 8.1358 6.2554 6.2576 3.2467 2.8394 3.4096 6.5242 1.6267 1.6897 1.3387 1.5293 5.4904 4.5157 1.5126 2.3475 1.5402 3.3620 4.0460 3.1479 3.2128 1.4911 1.1262 5.9000 1.5521 1.6688 2.2421 1.4825 1.9181 8.8840 3.7394 1.7177 1.6779 3.7708 1.7399 2.1807 5.4716 6.2719 6.8363 9.6777 5.4825 1.0842 1.0898 1.0887 1.0953 1.0970 1.0759 1.0782 1.0771 0.0028 0.0088 0.0063 0.0386 0.0640 0.0892 0.1358 0.1818 0.1881 0.2186 0.1521 0.2038 0.7539 0.2658 0.4437 0.2989 0.7426 1.2002 0.4752 0.7493 0.8969 1.7655 1.3877 1.4585 0.8388 0.7863 0.9745 2.0190 0.5483 0.6256 0.5100 0.6046 2.2633 2.1810 0.7681 1.2173 0.8181 1.9220 2.3351 2.1428 2.2498 1.1132 0.9409 5.0588 1.4745 1.6114 2.2153 1.4877 1.9528 9.4954 4.1201 1.9184 1.8819 4.4088 2.2346 2.8692 8.1608 9.5991 10.7592 15.7399 9.0917 5.8964 6.2755 6.3848 6.4868 6.5154 7.8210 7.8495 8.0512 0.1833 0.6917 0.3042 0.7435 3.0287 0.0553 8.6130 2.7018 1.2151 3.6371 10.4514 14.4632 17.5615 52.3256 49.3150 0.2897 13.3856 12.4082 26.0254 17.2312 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