Gaussian 09 GINC-KIMIK2023 CBGUSER 000245262 EM64L-G09RevD.01 22-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 251.60759999999988 0 1 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,8,9,12,15,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1/rA:27ClO1NN2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s3;s4s5s8;s7;s3s4;s2s6s8;s10;s10;s1s5s6;s13;s14;s16s17;s7;s7;s11;s5;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6583.inp" -scrdir="/scratch/" chk=000245262.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 000245262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 13 13 14 14 16 16 17 17 18 15 12 7 8 11 9 11 9 15 22 12 15 10 19 20 9 12 13 14 21 16 23 17 24 18 25 18 26 27 1.7243 1.2083 1.4764 1.3989 1.3924 1.3867 1.3725 1.4023 1.4138 1.0194 1.443 1.3049 1.51 1.1253 1.1142 1.4243 1.4645 1.4015 1.402 1.0829 1.3978 1.0876 1.3972 1.096 1.3989 1.089 1.3989 1.0898 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 7 8 9 9 9 15 12 3 3 3 10 10 19 3 3 9 4 4 5 7 7 13 3 3 4 2 2 6 10 10 16 10 10 17 1 1 5 13 13 18 14 14 18 16 16 17 3 3 3 4 5 5 5 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 16 16 16 17 17 17 18 18 18 8 11 11 11 15 22 22 15 10 19 20 19 20 20 9 12 12 5 8 8 13 14 14 4 21 21 6 8 8 16 23 23 17 24 24 5 6 6 18 25 25 18 26 26 17 27 27 124.6987 128.1297 107.106 104.7266 114.9842 120.8805 124.1328 123.104 110.6662 108.4426 109.4054 110.0332 111.6564 106.5026 105.3098 131.9175 122.772 128.4689 110.9705 120.5602 120.3533 119.4231 120.2234 111.8778 124.2639 123.8572 121.311 126.3822 112.3066 119.7105 120.5238 119.7655 119.7539 120.0094 120.2366 113.5096 120.2219 126.2685 120.1611 119.8716 119.9673 120.138 119.7691 120.0929 120.0128 119.9919 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 9 9 15 15 22 22 9 9 22 22 15 15 12 12 3 3 19 19 20 20 3 3 12 12 3 3 9 9 7 7 14 14 7 7 13 13 10 10 23 23 10 10 24 24 13 13 25 25 14 14 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 11 11 9 9 9 9 15 15 15 15 12 12 15 15 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 19 20 10 19 20 9 12 9 12 4 21 4 21 5 8 3 21 4 8 4 8 1 6 1 6 2 8 1 5 13 14 13 14 13 14 4 5 4 5 2 6 2 6 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 27 91.5388 -29.2405 -145.0223 -85.1284 154.0923 38.3105 -178.0634 1.6189 -0.8059 178.8764 178.1659 -2.2185 1.0324 -179.352 -179.9561 0.255 -0.7915 179.591 179.7607 -0.4681 0.3145 -179.9143 -179.9202 0.1088 -0.4944 179.5346 -179.4832 0.3576 179.9577 -0.073 93.751 -86.4141 -146.4195 33.4154 -28.3789 151.456 0.3502 -179.4579 -179.3686 0.8233 -0.5287 179.6402 179.1069 -0.7242 179.6399 -0.2487 -0.1937 179.9177 -179.6966 0.3789 0.1385 -179.786 0.133 -179.9085 -179.9775 -0.0191 -0.0223 -179.9999 179.902 -0.0756 -0.0177 179.9691 -179.9761 0.0107 -0.038 179.9752 179.9395 -0.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43769 LenC2= 7543 LenP2D= 25100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.75D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00633 0.00698 0.01293 0.01334 0.01491 0.01518 0.01584 0.01685 0.01849 0.01889 0.02071 0.02087 0.02095 0.02104 0.02105 0.02110 0.02111 0.02116 0.02182 0.02204 0.04822 0.05620 0.06178 0.06600 0.10068 0.13313 0.14991 0.15861 0.16000 0.16000 0.16001 0.16002 0.16023 0.16767 0.21924 0.22008 0.22088 0.23090 0.23509 0.23893 0.24818 0.24992 0.24999 0.25081 0.25637 0.26395 0.29511 0.31403 0.32088 0.32266 0.34163 0.34691 0.34844 0.34922 0.34966 0.35148 0.35663 0.36550 0.37448 0.38676 0.41694 0.41748 0.43043 0.43621 0.44003 0.44443 0.45402 0.45517 0.45824 0.46007 0.46709 0.48240 0.50074 0.63344 0.76744 RFO step: Lambda=-2.56226945D-06. 1 2 3 0.00257641 0.00000318 0.00000000 0.00000270 0.00000182 0.00000182 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.47278 2.39047 2.82045 2.65226 2.61865 2.61210 2.57220 2.63124 2.62080 1.93179 2.73073 2.44857 2.88230 2.08289 2.08681 2.66790 2.75551 2.67755 2.67997 2.05441 2.67021 2.07457 2.66923 2.07231 2.67213 2.07025 2.67316 2.07009 2.07047 2.20337 2.21671 1.86178 1.80112 2.01828 2.12273 2.14218 2.13437 1.97090 1.85614 1.86527 1.92932 1.93705 1.90164 1.82023 2.31041 2.15226 2.22561 1.96659 2.09096 2.10442 2.09406 2.08470 1.97503 2.14126 2.16689 2.13143 2.19809 1.95366 2.10187 2.09231 2.08898 2.09604 2.08263 2.10451 1.95753 2.10889 2.21676 2.09334 2.09442 2.09541 2.09885 2.08982 2.09451 2.09152 2.09494 2.09670 1.58132 -0.53762 -2.56706 -1.49746 2.66679 0.63735 -3.09588 0.07148 -0.00663 -3.12246 3.09489 -0.04622 0.00617 -3.13494 3.13180 -0.00177 -0.00276 3.13835 -3.13239 0.00068 0.00844 3.14150 -3.13610 0.00295 0.00627 -3.13786 3.13357 -0.01099 -3.14146 0.00287 1.64256 -1.49737 -2.56363 0.57963 -0.45151 2.69175 0.00538 -3.12888 3.12420 -0.01007 -0.01842 3.12628 -3.13013 0.01457 -3.13020 0.01941 0.00973 -3.12384 3.12943 -0.01737 -0.01051 3.12587 -0.00236 -3.13826 3.13123 -0.00467 0.00395 3.14021 -3.13237 0.00390 -0.00429 -3.13964 3.13161 -0.00374 0.00350 3.13884 -3.13276 0.00259 0.00003 -0.00032 0.00007 0.00029 -0.00014 -0.00013 0.00002 -0.00025 -0.00038 0.00007 0.00016 -0.00021 -0.00004 -0.00013 -0.00009 -0.00012 0.00004 0.00011 0.00008 0.00005 0.00006 0.00010 0.00007 0.00000 0.00012 0.00006 0.00015 0.00005 0.00006 0.00037 -0.00031 -0.00006 0.00011 0.00006 0.00000 -0.00006 0.00009 0.00018 0.00007 -0.00013 -0.00003 -0.00014 0.00005 0.00001 0.00012 -0.00013 -0.00010 -0.00003 0.00013 -0.00020 0.00017 0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00015 -0.00013 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00000 0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00011 -0.00001 -0.00004 0.00013 0.00001 -0.00002 0.00003 0.00005 0.00000 0.00002 0.00008 -0.00002 0.00008 -0.00002 0.00006 0.00012 -0.00012 -0.00002 0.00007 0.00001 0.00004 -0.00002 -0.00005 0.00004 -0.00003 0.00007 -0.00005 0.00002 0.00005 -0.00006 -0.00013 -0.00014 0.00007 0.00005 0.00002 0.00000 -0.00007 -0.00002 -0.00009 -0.00004 0.00007 -0.00001 0.00010 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 0.00079 0.00009 0.00029 -0.00001 0.00016 -0.00006 -0.00034 -0.00026 0.00008 -0.00014 0.00003 -0.00010 -0.00002 -0.00011 -0.00016 -0.00033 0.00006 0.00002 0.00004 -0.00002 0.00011 0.00002 0.00003 0.00008 0.00003 0.00003 0.00003 0.00004 0.00029 -0.00005 -0.00026 -0.00020 0.00011 -0.00010 -0.00001 -0.00012 0.00016 0.00031 -0.00042 -0.00003 -0.00050 0.00052 0.00006 0.00009 -0.00015 -0.00016 0.00009 0.00007 -0.00001 0.00006 -0.00004 0.00028 -0.00041 0.00012 -0.00015 -0.00006 0.00018 0.00007 -0.00007 0.00000 0.00001 -0.00007 0.00006 0.00015 -0.00006 -0.00009 -0.00005 -0.00001 0.00006 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00288 0.00262 0.00207 0.00325 0.00298 0.00244 -0.00065 -0.00050 -0.00095 -0.00080 0.00156 -0.00020 0.00185 0.00009 0.00092 0.00123 -0.00188 -0.00010 0.00027 -0.00006 0.00030 -0.00003 -0.00034 0.00029 -0.00037 0.00026 -0.00044 0.00030 0.00025 -0.00043 -0.00091 -0.00115 -0.00043 -0.00067 -0.00013 -0.00037 -0.00018 0.00011 -0.00030 -0.00002 0.00052 -0.00025 0.00069 -0.00009 -0.00011 0.00004 0.00013 0.00028 0.00015 0.00001 -0.00009 -0.00023 -0.00004 -0.00001 -0.00019 -0.00016 -0.00004 -0.00008 0.00011 0.00006 -0.00008 -0.00001 -0.00011 -0.00004 0.00012 0.00005 0.00016 0.00009 -0.00026 -0.00141 -0.00011 0.00010 -0.00025 -0.00040 0.00015 -0.00003 -0.00039 0.00002 0.00062 -0.00026 -0.00011 -0.00043 -0.00005 -0.00017 0.00053 0.00015 0.00009 0.00008 0.00015 0.00009 0.00010 0.00000 0.00016 0.00011 0.00027 0.00008 0.00008 0.00040 -0.00082 0.00039 0.00076 -0.00006 0.00022 -0.00017 0.00054 0.00031 0.00039 -0.00020 0.00026 -0.00034 -0.00043 0.00002 0.00000 -0.00004 0.00005 -0.00039 0.00033 -0.00045 0.00023 0.00022 -0.00077 0.00058 0.00019 0.00025 0.00039 -0.00064 -0.00009 0.00014 -0.00004 -0.00016 0.00016 0.00000 -0.00016 0.00030 -0.00014 -0.00004 -0.00004 0.00007 0.00004 -0.00010 0.00006 0.00003 -0.00003 0.00000 -0.00291 -0.00368 -0.00328 -0.00226 -0.00303 -0.00263 0.00187 0.00238 0.00128 0.00180 -0.00027 -0.00109 0.00027 -0.00055 0.00086 0.00259 -0.00172 -0.00089 0.00214 0.00029 0.00100 -0.00085 -0.00132 0.00101 -0.00017 0.00216 -0.00129 0.00011 0.00129 -0.00122 -0.00125 -0.00147 -0.00036 -0.00058 -0.00096 -0.00119 -0.00248 -0.00090 -0.00293 -0.00135 0.00200 0.00053 0.00259 0.00112 -0.00016 -0.00014 0.00006 0.00009 0.00008 0.00018 -0.00014 -0.00004 0.00008 0.00020 0.00005 0.00018 0.00008 0.00020 -0.00002 0.00010 -0.00014 0.00011 -0.00026 -0.00001 0.00006 -0.00019 -0.00006 -0.00031 -0.00020 -0.00062 -0.00002 0.00039 -0.00026 -0.00024 0.00009 -0.00036 -0.00065 0.00010 0.00049 -0.00023 -0.00021 -0.00045 -0.00016 -0.00033 0.00020 0.00020 0.00011 0.00012 0.00013 0.00021 0.00013 0.00004 0.00025 0.00014 0.00031 0.00011 0.00012 0.00069 -0.00087 0.00014 0.00056 0.00005 0.00012 -0.00018 0.00041 0.00048 0.00070 -0.00061 0.00022 -0.00084 0.00009 0.00008 0.00009 -0.00019 -0.00011 -0.00030 0.00040 -0.00046 0.00029 0.00018 -0.00049 0.00017 0.00031 0.00011 0.00034 -0.00045 -0.00002 0.00007 -0.00005 -0.00015 0.00009 0.00006 -0.00001 0.00024 -0.00023 -0.00008 -0.00005 0.00013 0.00006 -0.00014 0.00009 0.00002 -0.00002 0.00000 -0.00003 -0.00106 -0.00121 0.00099 -0.00005 -0.00019 0.00122 0.00188 0.00034 0.00100 0.00128 -0.00129 0.00211 -0.00046 0.00178 0.00382 -0.00360 -0.00098 0.00241 0.00024 0.00130 -0.00087 -0.00166 0.00130 -0.00054 0.00242 -0.00174 0.00041 0.00154 -0.00165 -0.00215 -0.00262 -0.00079 -0.00125 -0.00110 -0.00156 -0.00266 -0.00079 -0.00324 -0.00137 0.00252 0.00027 0.00328 0.00103 -0.00027 -0.00010 0.00019 0.00036 0.00023 0.00019 -0.00022 -0.00027 0.00003 0.00019 -0.00014 0.00001 0.00004 0.00012 0.00008 0.00017 -0.00022 0.00011 -0.00037 -0.00005 0.00018 -0.00014 0.00010 -0.00023 3.47258 2.38986 2.82043 2.65265 2.61839 2.61186 2.57229 2.63088 2.62016 1.93189 2.73122 2.44834 2.88209 2.08244 2.08666 2.66758 2.75571 2.67776 2.68008 2.05453 2.67034 2.07477 2.66936 2.07235 2.67237 2.07039 2.67346 2.07020 2.07060 2.20406 2.21584 1.86191 1.80168 2.01834 2.12285 2.14200 2.13478 1.97138 1.85684 1.86465 1.92954 1.93621 1.90173 1.82031 2.31050 2.15207 2.22549 1.96629 2.09136 2.10395 2.09435 2.08488 1.97455 2.14143 2.16720 2.13155 2.19843 1.95321 2.10184 2.09238 2.08894 2.09588 2.08272 2.10457 1.95752 2.10914 2.21652 2.09326 2.09437 2.09554 2.09890 2.08968 2.09459 2.09154 2.09492 2.09670 1.58129 -0.53868 -2.56826 -1.49647 2.66674 0.63716 -3.09465 0.07336 -0.00629 -3.12146 3.09618 -0.04751 0.00829 -3.13540 3.13358 0.00205 -0.00636 3.13737 -3.12998 0.00091 0.00973 3.14063 -3.13776 0.00425 0.00574 -3.13544 3.13183 -0.01059 -3.13993 0.00121 1.64040 -1.49998 -2.56442 0.57838 -0.45261 2.69019 0.00272 -3.12968 3.12096 -0.01144 -0.01590 3.12656 -3.12685 0.01561 -3.13047 0.01932 0.00992 -3.12348 3.12966 -0.01718 -0.01073 3.12561 -0.00232 -3.13808 3.13110 -0.00466 0.00399 3.14034 -3.13229 0.00406 -0.00451 -3.13954 3.13124 -0.00379 0.00368 3.13870 -3.13266 0.00237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000097 0.010000 0.002577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.301719e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 13 13 14 14 16 16 17 17 18 15 12 7 8 11 9 11 9 15 22 12 15 10 19 20 9 12 13 14 21 16 23 17 24 18 25 18 26 27 1.8377 1.265 1.4925 1.4035 1.3857 1.3823 1.3612 1.3924 1.3869 1.0223 1.445 1.2957 1.5252 1.1022 1.1043 1.4118 1.4582 1.4169 1.4182 1.0871 1.413 1.0978 1.4125 1.0966 1.414 1.0955 1.4146 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 7 8 9 9 9 15 12 3 3 3 10 10 19 3 3 9 4 4 5 7 7 13 3 3 4 2 2 6 10 10 16 10 10 17 1 1 5 13 13 18 14 14 18 16 16 17 3 3 3 4 5 5 5 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 16 16 16 17 17 17 18 18 18 8 11 11 11 15 22 22 15 10 19 20 19 20 20 9 12 12 5 8 8 13 14 14 4 21 21 6 8 8 16 23 23 17 24 24 5 6 6 18 25 25 18 26 26 17 27 27 126.2437 127.0083 106.6721 103.1965 115.6391 121.6233 122.7376 122.2902 112.9244 106.3491 106.8718 110.542 110.9848 108.956 104.2915 132.3769 123.3153 127.5178 112.6773 119.8033 120.5742 119.981 119.4448 113.1611 122.6852 124.1536 122.1222 125.941 111.9365 120.4282 119.8804 119.6898 120.094 119.3259 120.5794 112.1584 120.8306 127.0108 119.9397 120.0012 120.0583 120.2551 119.7378 120.0064 119.8352 120.0315 120.1323 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 D62 D63 D64 D65 D66 D67 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 9 9 15 15 22 22 9 9 22 22 15 15 12 12 3 3 19 19 20 20 3 3 12 12 3 3 9 9 7 7 14 14 7 7 13 13 10 10 23 23 10 10 24 24 13 13 25 25 14 14 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 11 11 9 9 9 9 15 15 15 15 12 12 15 15 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 19 20 10 19 20 9 12 9 12 4 21 4 21 5 8 3 21 4 8 4 8 1 6 1 6 2 8 1 5 13 14 13 14 13 14 4 5 4 5 2 6 2 6 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 90.6028 -30.8034 -147.0814 -85.7982 152.7956 36.5175 -177.3806 4.0958 -0.38 -178.9037 177.3243 -2.6484 0.3537 -179.619 179.4389 -0.1016 -0.1579 179.8143 -179.4726 0.0388 0.4833 179.9947 -179.6852 0.1693 0.3595 -179.786 179.5404 -0.6299 -179.9926 0.1643 94.1116 -85.7927 -146.8854 33.2104 -25.8699 154.2258 0.3083 -179.2717 179.0032 -0.5768 -1.0553 179.1229 -179.3432 0.835 -179.347 1.1124 0.5578 -178.9828 179.3033 -0.9952 -0.6021 179.0994 -0.135 -179.8091 179.4065 -0.2676 0.2261 179.921 -179.4716 0.2233 -0.2458 -179.8884 179.4281 -0.2145 0.2003 179.8425 -179.4938 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60759999999988 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,8,9,12,15,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1/rA:27ClO1NN2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s3;s4s5s8;s7;s3s4;s2s6s8;s10;s10;s1s5s6;s13;s14;s16s17;s7;s7;s11;s5;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945469 0.000000 5.809285 3.116455 0.000000 5.140499 4.704348 2.290611 0.000000 2.630000 4.137093 3.580483 2.511677 0.000000 2.634610 2.313929 3.785232 4.161901 2.425714 0.000000 6.950667 3.155960 1.476431 3.722206 4.948380 4.617365 0.000000 4.447351 2.388241 1.398879 2.316310 2.454784 2.414754 2.547186 0.000000 3.923283 3.664051 2.244481 1.386689 1.402254 2.786574 3.678908 1.424314 0.000000 7.543068 3.674754 2.456373 4.443363 5.634759 5.219409 1.510049 3.358292 4.425910 0.000000 6.104428 4.409716 1.392423 1.372512 3.561374 4.575921 2.580192 2.245345 2.185024 3.341382 0.000000 4.006276 1.208262 2.615086 3.707223 2.930137 1.442990 3.220257 1.464458 2.536027 3.872228 3.691160 0.000000 8.630921 5.065635 3.330717 4.937883 6.534577 6.461283 2.526555 4.434881 5.257098 1.401530 3.745614 5.165972 0.000000 7.295094 3.255142 3.253657 5.160168 5.791908 4.918180 2.515158 3.652804 4.814888 1.402025 4.306714 3.683278 2.430678 0.000000 1.724329 3.502203 4.095090 3.714115 1.413758 1.304887 5.229998 2.724139 2.374800 5.868049 4.500403 2.416965 6.966386 5.734060 0.000000 9.401408 5.904111 4.548141 5.992333 7.445649 7.291354 3.807962 5.486262 6.266603 2.420772 4.926733 6.075707 1.397827 2.800064 7.813408 0.000000 8.195290 4.453960 4.491591 6.175309 6.804278 5.970755 3.800240 4.877125 5.900795 2.421160 5.363666 4.881427 2.800899 1.397165 6.740531 2.423070 0.000000 9.205702 5.653824 5.023167 6.541227 7.566356 7.080627 4.305315 5.671797 6.547585 2.795310 5.625322 5.958326 2.423987 2.423107 7.714940 1.398884 1.398856 0.000000 6.792829 2.465483 2.120696 4.373424 5.118367 4.290309 1.125302 2.688874 4.020055 2.170430 3.419135 2.860955 3.389761 2.670629 5.120707 4.544079 4.037757 4.802630 0.000000 7.790518 4.121897 2.124695 4.084187 5.654862 5.542002 1.114172 3.375326 4.321536 2.182525 2.796795 4.176121 2.691711 3.405481 6.072723 4.066062 4.568410 4.831997 1.794430 0.000000 7.153583 5.308397 2.193023 2.170838 4.573145 5.650509 2.926132 3.287365 3.231167 3.545572 1.082894 4.702133 3.559236 4.720547 5.573402 4.741223 5.661927 5.671987 3.913006 2.781749 0.000000 2.773448 5.156119 4.358763 2.796079 1.019423 3.346526 5.788696 3.381784 2.114925 6.455770 4.058885 3.949469 7.238483 6.674833 2.157615 8.123551 7.626149 8.299725 6.046616 6.417282 4.964495 0.000000 9.036049 5.675185 3.440251 4.828423 6.752360 6.957976 2.741575 4.727329 5.397079 2.166947 3.545350 5.664313 1.087633 3.418962 7.350594 2.155551 3.888518 3.407501 3.727411 2.493089 3.064962 7.379016 0.000000 6.609907 2.315004 3.298491 5.218040 5.404873 4.134774 2.716795 3.321252 4.596110 2.168840 4.532752 2.946284 3.423220 1.095977 5.108299 3.896037 2.166895 3.417753 2.469686 3.730544 5.142403 6.355392 4.324662 0.000000 10.310540 6.966728 5.372183 6.615716 8.258244 8.287034 4.682449 6.392288 7.055105 3.408071 5.545172 7.087813 2.157821 3.889072 8.732076 1.089009 3.409667 2.159793 5.490955 4.764587 5.177508 8.864443 2.480173 4.985045 0.000000 8.278491 4.669798 5.286026 6.907569 7.205828 6.124240 4.670685 5.442496 6.468611 3.408489 6.223872 5.191175 3.890741 2.156822 6.961078 3.411299 1.089843 2.161798 4.734427 5.514626 6.620842 8.038909 4.978360 2.490183 4.310461 0.000000 9.991626 6.587183 6.078186 7.483344 8.451085 7.955481 5.394403 6.673990 7.495113 3.884404 6.622398 6.908331 3.410234 3.409417 8.574991 2.160126 2.160138 1.089094 5.869117 5.900734 6.636279 9.150054 4.305241 4.316332 2.487263 2.489778 0.000000 0.8146000 0.2084362 0.1874023 -14.01556 -10.05256 -10.02233 -10.00081 -9.98934 -9.96585 -9.96474 -9.92448 -9.91521 -9.91309 -9.91163 -9.90981 -9.90626 -9.21795 -7.04359 -7.02990 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22400 0.97484 1.00932 1.10035 0.89878 1.78686 1.80131 1.80012 0.22800 0.22675 0.22729 0.72741 0.91258 0.89254 0.60103 0.89414 0.89088 1.13242 0.85923 0.96892 0.84879 1.17923 1.20152 1.03674 0.33462 0.33014 0.31584 1.15925 0.83091 0.83483 0.71187 1.00780 0.99376 1.07143 0.13642 0.07837 0.30780 1.15982 0.83030 0.88791 0.76621 0.92626 1.02384 0.95323 0.05684 0.19833 0.28464 1.15913 0.83117 0.82850 0.71861 1.01984 0.98511 1.11573 0.20490 0.08495 0.36671 1.15970 0.83038 0.88348 0.71189 0.92699 1.11643 0.90385 -0.03297 0.25622 0.15800 1.17426 0.81417 0.72590 0.76860 0.81059 0.95875 0.88837 0.08910 0.25773 0.13345 1.17422 0.81411 0.75206 0.35413 0.83028 0.90894 0.88999 0.02145 -0.00878 0.16209 1.17427 0.81414 0.76286 0.29642 0.84556 0.88161 0.86218 0.02501 0.05948 0.19201 1.17436 0.81399 0.75706 0.34700 0.86420 0.91913 0.82286 -0.04219 -0.21056 0.05684 1.17441 0.81421 0.77918 0.43695 0.88691 0.86460 0.81184 0.12146 0.12238 0.17806 1.17443 0.81402 0.79141 0.20963 0.84475 0.89042 0.80419 0.08720 0.18845 0.13020 1.17436 0.81404 0.75310 0.53440 0.87316 0.92655 0.83074 0.10174 0.21083 0.18454 1.17437 0.81399 0.75442 0.56142 0.88950 0.91721 0.82050 0.18321 0.10140 0.16815 1.17436 0.81437 0.77551 0.45889 0.86531 0.83891 0.85606 0.02826 0.22468 0.18444 1.17439 0.81413 0.75641 0.50883 0.88039 0.92003 0.82101 0.15912 0.03462 0.16145 1.17439 0.81410 0.75666 0.51493 0.86574 0.93622 0.81808 0.04390 0.15375 0.15608 1.17440 0.81414 0.75679 0.52276 0.87955 0.91140 0.82724 0.14422 0.00169 0.20193 0.49683 0.22575 0.50837 0.25482 0.51123 0.21829 0.48211 0.16964 0.52074 0.24878 0.50950 0.19479 0.51908 0.24944 0.51805 0.24527 0.51869 0.24560 -2.0352 -4.0796 -1.0897 4.6874 -99.0149 -116.5813 -109.5055 -4.0082 -2.9411 -8.8435 9.3523 -8.2141 -1.1383 -4.0082 -2.9411 -8.8435 -84.9292 -32.9634 20.0579 -78.9084 -42.5953 -41.8040 -29.8684 -13.5031 0.0655 7.6895 -5421.0968 -1317.3160 -561.1325 -239.5316 146.8193 -146.2259 -36.2646 74.1642 14.9660 -1159.0427 -992.8075 -323.4814 -4.7161 31.9648 -68.9087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60759999999988 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,8,9,12,15,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1/rA:27ClO1NN2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s3;s4s5s8;s7;s3s4;s2s6s8;s10;s10;s1s5s6;s13;s14;s16s17;s7;s7;s11;s5;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.107657 0.000000 5.887940 3.146695 0.000000 5.176077 4.752370 2.292754 0.000000 2.687593 4.168958 3.549646 2.488708 0.000000 2.738033 2.373242 3.783893 4.152811 2.401207 0.000000 7.081622 3.213193 1.492520 3.730409 4.947197 4.666348 0.000000 4.529317 2.427282 1.403517 2.325631 2.426105 2.405967 2.583492 0.000000 3.992642 3.703257 2.222903 1.382264 1.392392 2.778119 3.681187 1.411794 0.000000 7.719308 3.769492 2.515439 4.500148 5.681346 5.312977 1.525247 3.434192 4.475899 0.000000 6.141623 4.434416 1.385729 1.361152 3.515596 4.553130 2.576377 2.237423 2.149985 3.391291 0.000000 4.110338 1.264984 2.618171 3.709107 2.904774 1.445042 3.272187 1.458151 2.526011 3.968072 3.678557 0.000000 8.804483 5.175384 3.407642 5.006066 6.588378 6.561892 2.555878 4.521874 5.316607 1.416901 3.821045 5.270805 0.000000 7.523781 3.378985 3.328171 5.251005 5.883243 5.056865 2.549400 3.755842 4.903796 1.418180 4.377749 3.818136 2.448355 0.000000 1.837714 3.548202 4.066295 3.679680 1.386870 1.295730 5.245023 2.694305 2.352299 5.930633 4.448866 2.401571 7.033503 5.846856 0.000000 9.605638 6.043660 4.642288 6.084173 7.528877 7.423981 3.855807 5.594936 6.352412 2.456048 5.022886 6.209958 1.413013 2.829762 7.913202 0.000000 8.445608 4.597798 4.581509 6.284776 6.918098 6.132326 3.848637 4.993706 6.008762 2.452599 5.455714 5.033693 2.823014 1.412495 6.878040 2.447606 0.000000 9.442437 5.805991 5.123589 6.651434 7.675100 7.237832 4.361544 5.792563 6.653939 2.836343 5.729096 6.111074 2.447546 2.451455 7.844220 1.414029 1.414574 0.000000 6.931073 2.515417 2.090132 4.349823 5.101570 4.340935 1.102220 2.696986 3.998421 2.172805 3.373151 2.907190 3.404984 2.705684 5.133157 4.585967 4.091178 4.860172 0.000000 7.877395 4.173428 2.098521 4.027289 5.603429 5.563536 1.104294 3.375024 4.271188 2.179959 2.732939 4.205412 2.695349 3.430295 6.047113 4.091000 4.605997 4.871819 1.795866 0.000000 7.194221 5.321133 2.174675 2.167060 4.537633 5.630296 2.884927 3.278448 3.205069 3.556300 1.087147 4.687656 3.599054 4.755909 5.527810 4.806019 5.721325 5.744796 3.834808 2.669959 0.000000 2.764234 5.190252 4.338079 2.779412 1.022258 3.314510 5.792782 3.362831 2.115755 6.508736 4.024491 3.926554 7.298729 6.772154 2.121750 8.213129 7.746857 8.415502 6.032324 6.365728 4.942784 0.000000 9.187164 5.773274 3.510818 4.884589 6.791061 7.041943 2.763452 4.804658 5.443611 2.182353 3.617032 5.754144 1.097813 3.444246 7.399296 2.176799 3.920776 3.440473 3.729576 2.480420 3.103161 7.424036 0.000000 6.867344 2.445458 3.361576 5.312499 5.513521 4.295650 2.741946 3.426990 4.695354 2.176516 4.593716 3.096755 3.439148 1.096622 5.245080 3.926323 2.184891 3.448274 2.501869 3.752225 5.168042 6.468815 4.346356 0.000000 10.509388 7.109853 5.469680 6.709276 8.341757 8.419572 4.732693 6.502632 7.141912 3.447438 5.648019 7.222796 2.178267 3.925271 8.830549 1.095530 3.441233 2.179795 5.533723 4.789778 5.253648 8.954575 2.504558 5.021807 0.000000 8.558900 4.819575 5.378246 7.030087 7.342531 6.308091 4.722917 5.565989 6.592674 3.443442 6.321231 5.355631 3.918446 2.174897 7.126353 3.440720 1.095447 2.179659 4.796284 5.559179 6.687116 8.183267 5.016189 2.513770 4.347196 0.000000 10.241848 6.748991 6.185266 7.604099 8.573615 8.125748 5.457189 6.802178 7.612579 3.931991 6.735799 7.070887 3.440640 3.444028 8.719264 2.179605 2.181177 1.095648 5.935388 5.947725 6.721476 9.280512 4.345021 4.354343 2.511108 2.512419 0.000000 0.8109520 0.1999236 0.1809759 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= 193 194 194 194 196 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8515 NPrTT= 43769 LenC2= 7501 LenP2D= 24921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.07D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 193 193 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1215.59121212719 -1214.64066245910 0.950549668092 -1215.51184823618 -0.871185777085 -1215.85761908593 -0.345770849741 -1215.86476905400 -0.007149968078 -1215.89899022828 -0.034221174273 -1215.90041493769 -0.001424709417 -1215.90075357463 -0.000338636933 -1215.90083482346 -0.000081248831 -1215.90084640441 -0.000011580953 -1215.90085180896 -0.000005404546 -1215.90082777706 0.000024031897 -1215.90082780545 -0.000000028389 -1215.90082799314 -0.000000187696 -1215.90082813821 -0.000000145070 -1215.90082819821 -0.000000059998 -1215.90082820077 -0.000000002558 -1215.90082820085 -0.000000000084 -1215.90082820089 -0.000000000034 -1215.90082820086 0.000000000028 -1215.90082820 20 1.211624090687e+03 -5.515719921744e+03 1.757168761418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.00696110e-01 -1.60502016e+00 -4.28717279e-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 26 27 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.038205835 0.012887532 -0.015072357 -0.048090709 0.051911577 0.044300542 0.007706005 -0.006853641 0.000395521 -0.002827310 -0.002208300 -0.000513051 -0.013055982 0.009533759 0.009969254 0.004432601 -0.003566730 -0.003828501 -0.001796966 0.004950616 0.018055892 0.012826701 -0.002004562 -0.007941572 -0.011187726 0.001814611 0.006768601 0.002827930 -0.003001878 0.009047664 0.016608364 0.010958321 -0.002516216 0.042578697 -0.049781337 -0.038492673 -0.000964219 -0.003600062 0.000541833 0.007373902 0.008732620 0.002487169 -0.035718039 -0.023105891 0.010259613 -0.007797422 -0.007078943 -0.004446114 0.000598513 0.009914495 -0.003602576 -0.007601537 0.003804197 -0.006763773 -0.000358818 -0.009731734 -0.010651995 0.003459662 0.001592351 -0.006370967 -0.002383514 -0.001273439 0.001098067 0.002823138 0.000195946 -0.001422271 -0.000046513 -0.006054805 0.002772627 -0.000581254 -0.000686492 0.001317478 -0.003552675 -0.002586800 -0.001605244 -0.000087800 0.003735923 -0.001073119 -0.003390864 0.001502665 -0.002713833 0.051911577 0.015394882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1215.91365883292 -1215.91383647444 -0.000177641517 -1215.91379941757 0.000037056869 -1215.91383928035 -0.000039862777 -1215.91379794398 0.000041336363 -1215.91379642308 0.000001520899 -1215.91379848805 -0.000002064962 -1215.91379840140 0.000000086645 -1215.91379852834 -0.000000126937 -1215.91379853169 -0.000000003352 -1215.91379853187 -0.000000000181 -1215.91379853189 -0.000000000018 -1215.91379853192 -0.000000000035 -1215.91379853 13 1.211146459835e+03 -5.485819107891e+03 1.742428513856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74386 1.22397 0.97512 1.00974 1.09885 0.90905 1.78559 1.80147 1.79976 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0.92003 0.82271 0.10279 0.20196 0.18561 1.17440 0.81402 0.75465 0.57397 0.88207 0.91358 0.81403 0.17933 0.10001 0.17175 1.17440 0.81439 0.76514 0.50642 0.84233 0.83838 0.84415 0.02784 0.21983 0.17804 1.17442 0.81416 0.75620 0.52109 0.87448 0.91430 0.81506 0.15627 0.03586 0.16520 1.17442 0.81414 0.75657 0.52615 0.85753 0.93293 0.81193 0.04857 0.14763 0.15682 1.17443 0.81417 0.75693 0.53486 0.87325 0.90506 0.82075 0.14616 0.00194 0.20310 0.50543 0.21497 0.51247 0.25613 0.51045 0.22150 0.47962 0.16458 0.51633 0.26124 0.50929 0.20091 0.51574 0.25541 0.51515 0.25120 0.51548 0.25162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N N N C C C C C C C C C C C C H H H H H H H H H -0.008119 -0.245988 -0.138251 -0.074122 -0.283180 0.107825 -0.598901 0.112062 0.085928 0.491838 -0.192596 0.068445 -0.394321 -0.377809 -0.210924 -0.227034 -0.226684 -0.230645 0.279605 0.231407 0.268044 0.355794 0.222422 0.289795 0.228849 0.233651 0.232906 0.00000 -1.06046805e+00 -1.77606090e+00 -4.39872856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6954 -4.5143 -1.1180 5.3753 -102.1339 -116.4890 -110.4789 -5.8347 -1.8497 -8.8983 7.5667 -6.7884 -0.7783 -5.8347 -1.8497 -8.8983 -118.5501 -32.8113 19.5821 -83.4741 -48.3423 -39.6528 -33.9752 -14.8539 -0.1430 8.6736 -5782.2851 -1305.5720 -577.2734 -262.6107 185.1644 -139.1672 -40.4332 79.3718 11.1123 -1204.4038 -1045.5760 -325.2628 -1.8639 34.1774 -67.4250 0 -1215.9137985 5.705E-9 1.347E-4 5.6256414,-5.0469962,-0.5786451,-4.3379618,-1.3751753,-6.6156802 C01 [X(C12H9Cl1N4O1)] -1.0604681 -1.7760609 -0.4398729 @ 0.000049552 -0.000013591 0.000021937 0.000276945 -0.000180573 -0.000081365 -0.000004100 -0.000220972 0.000179650 0.000235274 0.000080878 0.000337294 -0.000239174 0.000247774 0.000195207 0.000260258 -0.000231535 -0.000111451 0.000026064 0.000120366 0.000062344 0.000272956 -0.000104267 -0.000213775 0.000089195 0.000226261 -0.000168401 0.000064231 0.000006043 0.000084230 -0.000224531 0.000138972 -0.000192765 -0.000414522 0.000224259 0.000229436 0.000014007 -0.000039072 0.000003785 0.000034714 0.000092170 0.000024433 -0.000200670 -0.000125399 -0.000117068 -0.000032413 -0.000070816 -0.000006718 0.000012435 0.000023444 0.000023888 -0.000041207 0.000015594 -0.000060009 -0.000117718 -0.000087350 -0.000057500 -0.000000803 0.000013046 -0.000155958 -0.000046599 -0.000020804 0.000020210 0.000069193 -0.000018806 -0.000021968 -0.000008698 -0.000096004 0.000023972 -0.000011400 0.000002342 0.000022431 -0.000038869 -0.000047929 -0.000010896 0.000019630 0.000047283 0.000001635 -0.000043750 0.000018687 -0.000032577 251.60759999999988 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,8,9,12,15,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1/rA:27ClO1NN2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s3;s4s5s8;s7;s3s4;s2s6s8;s10;s10;s1s5s6;s13;s14;s16s17;s7;s7;s11;s5;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000245262 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60759999999988 0 1 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,8,9,12,15,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1/rA:27ClO1NN2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s3;s4s5s8;s7;s3s4;s2s6s8;s10;s10;s1s5s6;s13;s14;s16s17;s7;s7;s11;s5;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7102.inp" -scrdir="/scratch/" chk=000245262-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 000245262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000440 0.000136 0.020992 0.006057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.341347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.3303125687 206 480 206 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60759999999988 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,8,9,12,15,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1/rA:27ClO1NN2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s3;s4s5s8;s7;s3s4;s2s6s8;s10;s10;s1s5s6;s13;s14;s16s17;s7;s7;s11;s5;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.107658 0.000000 5.887940 3.146695 0.000000 5.176077 4.752370 2.292754 0.000000 2.687594 4.168958 3.549646 2.488708 0.000000 2.738033 2.373242 3.783893 4.152811 2.401208 0.000000 7.081623 3.213194 1.492520 3.730409 4.947198 4.666349 0.000000 4.529318 2.427282 1.403517 2.325632 2.426106 2.405967 2.583492 0.000000 3.992642 3.703256 2.222903 1.382264 1.392392 2.778119 3.681187 1.411794 0.000000 7.719308 3.769492 2.515439 4.500148 5.681346 5.312978 1.525247 3.434192 4.475899 0.000000 6.141624 4.434417 1.385729 1.361152 3.515596 4.553130 2.576377 2.237423 2.149985 3.391291 0.000000 4.110338 1.264984 2.618170 3.709107 2.904774 1.445042 3.272188 1.458150 2.526010 3.968072 3.678557 0.000000 8.804483 5.175384 3.407642 5.006066 6.588378 6.561892 2.555877 4.521873 5.316607 1.416900 3.821045 5.270805 0.000000 7.523781 3.378985 3.328171 5.251005 5.883243 5.056865 2.549400 3.755841 4.903796 1.418180 4.377749 3.818136 2.448354 0.000000 1.837714 3.548202 4.066295 3.679680 1.386870 1.295729 5.245023 2.694305 2.352299 5.930633 4.448866 2.401571 7.033502 5.846855 0.000000 9.605639 6.043660 4.642288 6.084174 7.528877 7.423981 3.855806 5.594936 6.352412 2.456048 5.022887 6.209958 1.413013 2.829762 7.913202 0.000000 8.445608 4.597798 4.581509 6.284777 6.918098 6.132326 3.848637 4.993706 6.008762 2.452598 5.455715 5.033693 2.823014 1.412496 6.878040 2.447606 0.000000 9.442437 5.805991 5.123589 6.651434 7.675100 7.237832 4.361544 5.792562 6.653938 2.836343 5.729096 6.111074 2.447546 2.451455 7.844219 1.414029 1.414574 0.000000 6.931073 2.515417 2.090132 4.349823 5.101570 4.340936 1.102221 2.696986 3.998421 2.172805 3.373151 2.907190 3.404984 2.705683 5.133157 4.585967 4.091178 4.860172 0.000000 7.877395 4.173428 2.098521 4.027290 5.603430 5.563537 1.104294 3.375024 4.271188 2.179960 2.732939 4.205412 2.695349 3.430295 6.047113 4.091001 4.605997 4.871819 1.795866 0.000000 7.194221 5.321134 2.174676 2.167061 4.537634 5.630297 2.884927 3.278449 3.205070 3.556300 1.087147 4.687656 3.599054 4.755909 5.527810 4.806020 5.721325 5.744796 3.834809 2.669959 0.000000 2.764234 5.190252 4.338079 2.779412 1.022258 3.314510 5.792782 3.362831 2.115755 6.508736 4.024492 3.926554 7.298729 6.772154 2.121750 8.213129 7.746857 8.415501 6.032324 6.365728 4.942785 0.000000 9.187164 5.773274 3.510817 4.884588 6.791060 7.041943 2.763451 4.804657 5.443611 2.182352 3.617032 5.754144 1.097813 3.444245 7.399295 2.176799 3.920776 3.440473 3.729576 2.480420 3.103160 7.424036 0.000000 6.867343 2.445457 3.361576 5.312499 5.513521 4.295650 2.741945 3.426989 4.695354 2.176516 4.593716 3.096756 3.439147 1.096621 5.245079 3.926323 2.184891 3.448274 2.501869 3.752225 5.168042 6.468814 4.346355 0.000000 10.509388 7.109852 5.469679 6.709276 8.341756 8.419572 4.732691 6.502632 7.141912 3.447437 5.648019 7.222796 2.178266 3.925271 8.830549 1.095530 3.441233 2.179795 5.533723 4.789778 5.253647 8.954574 2.504558 5.021806 0.000000 8.558901 4.819575 5.378247 7.030088 7.342531 6.308092 4.722917 5.565989 6.592675 3.443443 6.321231 5.355632 3.918446 2.174898 7.126353 3.440720 1.095447 2.179660 4.796285 5.559180 6.687117 8.183267 5.016189 2.513771 4.347196 0.000000 10.241848 6.748991 6.185267 7.604099 8.573614 8.125748 5.457188 6.802177 7.612579 3.931991 6.735799 7.070887 3.440639 3.444028 8.719263 2.179604 2.181178 1.095648 5.935388 5.947726 6.721476 9.280512 4.345021 4.354343 2.511108 2.512419 0.000000 C12H9ClN4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60759999999988 AuxInfo=1/0/N:18,16,17,13,14,7,11,10,8,9,12,15,1,4,5,6,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,18.1/rA:27ClO1NN2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s3;s4s5s8;s7;s3s4;s2s6s8;s10;s10;s1s5s6;s13;s14;s16s17;s7;s7;s11;s5;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8109519 0.1999236 0.1809759 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= 8515 NPrTT= 43769 LenC2= 7501 LenP2D= 24921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.07D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 193 193 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1215.61333122742 -1214.64998578489 0.963345442530 -1215.54709696010 -0.897111175207 -1215.86370318855 -0.316606228450 -1215.87582985209 -0.012126663535 -1215.91129218058 -0.035462328490 -1215.91330022747 -0.002008046895 -1215.91370313800 -0.000402910528 -1215.91379304833 -0.000089910332 -1215.91379695613 -0.000003907795 -1215.91380201594 -0.000005059815 -1215.91376557828 0.000036437663 -1215.91376529394 0.000000284336 -1215.91376587751 -0.000000583565 -1215.91376602955 -0.000000152039 -1215.91376612033 -0.000000090782 -1215.91376612616 -0.000000005832 -1215.91376612637 -0.000000000213 -1215.91376612642 -0.000000000041 -1215.91376612645 -0.000000000032 -1215.91376613 20 1.211146517746e+03 -5.485819035246e+03 1.742428438805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746192. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 4.41D+02 1.36D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 1.10D+02 1.51D+00. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 7.31D-01 9.55D-02. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 9.10D-04 4.03D-03. 72 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 3.24D-07 4.68D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 2.98D-11 5.21D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 5.25D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.043 11.063 164.150 4.469 -7.045 106.329 374.668 9.404 387.852 30.038 -58.535 222.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1763S 2018-01-22T15:42:36.000+01:00 -100.72803 -18.75427 -14.09791 -14.09576 -14.02996 -14.02510 -10.05720 -10.02841 -10.00553 -9.99339 -9.97288 -9.96800 -9.93147 -9.92174 -9.91937 -9.91823 -9.91619 -9.91299 -9.20681 -7.03284 -7.01892 -7.01827 -0.99125 -0.96154 -0.94891 -0.86775 -0.84469 -0.79575 -0.78988 -0.73527 -0.71354 -0.68619 -0.65829 -0.62572 -0.61790 -0.60060 -0.55903 -0.55287 -0.53569 -0.51504 -0.49477 -0.47638 -0.45677 -0.44659 -0.43207 -0.42856 -0.42538 -0.41587 -0.40265 -0.38665 -0.37857 -0.37309 -0.36781 -0.36299 -0.33466 -0.32528 -0.31044 -0.30762 -0.29762 -0.27285 -0.26659 -0.26421 -0.25175 -0.23880 -0.23690 -0.22477 -0.22146 -0.09329 -0.06694 -0.05359 -0.05272 -0.05054 -0.02767 0.03591 0.06319 0.06812 0.07231 0.07837 0.08823 0.09969 0.11016 0.12191 0.12897 0.13031 0.13733 0.14315 0.15863 0.16183 0.17641 0.17996 0.19368 0.20416 0.20733 0.22553 0.22906 0.23689 0.24509 0.25374 0.26115 0.26769 0.27387 0.28113 0.28274 0.29074 0.29368 0.30176 0.31240 0.32454 0.33279 0.33428 0.34089 0.34620 0.35442 0.36273 0.36748 0.37014 0.38010 0.38708 0.39040 0.39632 0.40794 0.40987 0.42253 0.43286 0.45558 0.46700 0.47358 0.48157 0.48592 0.48839 0.50649 0.52777 0.53676 0.55164 0.57164 0.58313 0.59877 0.60928 0.61462 0.62458 0.63756 0.64859 0.65812 0.66386 0.67157 0.68188 0.69297 0.69708 0.71910 0.72441 0.74522 0.77536 0.78571 0.79873 0.81457 0.82418 0.84877 0.87400 0.88513 0.89842 0.90794 0.94440 0.95551 0.98370 0.99144 1.00920 1.03656 1.03910 1.05949 1.09265 1.11063 1.12288 1.14844 1.17604 1.18773 1.26800 1.29465 1.32654 1.36400 1.37931 1.43245 1.48035 1.51938 1.73857 5.85232 5.87503 5.88449 8.78554 22.28831 22.31949 22.37927 22.46277 22.51647 22.53708 22.54601 22.59249 22.63654 22.64523 22.66774 22.76750 31.41848 31.46052 31.49122 31.52658 41.56478 217.68680 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N N N C C C C C C C C C C C C H H H H H H H H H -0.008140 -0.245989 -0.138291 -0.074163 -0.283147 0.107896 -0.598878 0.112096 0.085939 0.491906 -0.192540 0.068435 -0.394308 -0.377803 -0.210967 -0.227081 -0.226699 -0.230593 0.279564 0.231401 0.268021 0.355797 0.222412 0.289751 0.228850 0.233660 0.232872 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 18 Cl O N N N N C C C C C C C C C C C C -0.008140 -0.245989 -0.138291 -0.074163 0.072649 0.107896 -0.087912 0.112096 0.085939 0.491906 0.075481 0.068435 -0.171897 -0.088052 -0.210967 0.001768 0.006961 0.002278 0.00000 1.15841464e+00 1.67711305e+00 -5.63413767e-01 2.20043259e+02 1.10627866e+01 1.64150066e+02 4.46856035e+00 -7.04488529e+00 1.06329392e+02 -6.7789 0.0014 0.0021 0.0028 3.4851 7.3620 20.7149 34.9253 54.9739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2579 34.9181 54.9547 81.5029 142.7446 158.5221 173.8628 208.7312 232.3379 262.8778 320.6274 339.5687 363.8006 395.1207 405.2654 460.1630 480.8879 536.8355 570.5510 604.8230 614.7344 617.4100 630.6735 650.5779 672.7453 685.8221 711.2794 754.6690 769.0081 788.2685 809.5399 826.8838 862.8400 878.2515 938.0219 945.3351 961.3761 987.8424 990.0849 1008.5258 1027.4106 1070.2600 1089.3717 1127.8135 1169.2641 1175.1927 1178.1454 1193.2641 1210.7796 1268.3485 1307.9639 1321.7054 1336.4559 1353.8473 1377.7069 1391.3906 1422.6819 1444.9205 1469.6826 1486.3499 1503.2964 1520.3056 1593.4992 1596.2443 1613.6552 1616.1349 3028.9915 3096.5249 3112.4387 3128.3964 3137.3405 3150.0289 3166.3042 3244.8375 3548.7280 5.4740 6.4944 5.6155 8.1942 8.5165 5.7141 6.0947 7.2725 11.5355 7.1714 8.5273 3.3650 6.8189 3.3278 2.8486 4.0220 9.4375 6.5152 4.7971 1.9536 3.8743 4.9036 3.3275 6.3110 7.8788 5.1152 1.6122 3.7600 7.8075 3.7200 1.9688 2.2965 1.2511 10.7773 1.5050 1.8871 5.2448 1.3870 5.8475 1.3218 2.2654 4.6870 1.7737 3.1099 1.5753 1.0696 1.9963 1.1395 2.8625 3.5177 3.7527 2.2556 1.4356 1.8226 3.8555 3.1720 2.4930 2.1387 1.3081 2.1257 3.3928 9.0877 9.9935 6.3937 6.7140 8.5723 1.0608 1.1045 1.0884 1.0872 1.0916 1.0959 1.1014 1.0989 1.0797 0.0013 0.0047 0.0100 0.0321 0.1022 0.0846 0.1085 0.1867 0.3669 0.2920 0.5165 0.2286 0.5317 0.3061 0.2757 0.5018 1.2859 1.1063 0.9201 0.4211 0.8626 1.1013 0.7798 1.5738 2.1009 1.4175 0.4806 1.2617 2.7203 1.3619 0.7602 0.9251 0.5488 4.8978 0.7802 0.9936 2.8560 0.7974 3.3773 0.7921 1.4089 3.1632 1.2402 2.3306 1.2689 0.8703 1.6325 0.9560 2.4724 3.3342 3.7826 2.3216 1.5107 1.9682 4.3116 3.6181 2.9729 2.6308 1.6647 2.7669 4.5175 12.3756 14.9510 9.5984 10.3004 13.1918 5.7341 6.2396 6.2121 6.2691 6.3305 6.4069 6.5060 6.8170 8.0109 0.2374 1.2402 2.4095 1.2725 1.8275 5.0665 0.6412 2.6920 0.9822 2.1650 5.7026 17.3532 9.0648 12.3797 0.3408 8.3493 2.9145 1.5968 0.1046 65.2412 43.4358 21.9320 13.2949 9.0905 3.9224 8.3653 82.5308 58.3072 0.7136 9.8153 25.1185 6.4926 1.0778 101.6385 3.6392 2.1528 11.4162 0.9553 0.2132 2.2486 6.8963 7.4388 8.0971 69.0637 14.9414 3.6710 201.2651 0.3420 20.0062 23.5317 17.9078 15.2801 2.9732 39.9605 22.2872 30.7101 62.7199 6.5784 79.2974 64.7102 151.8798 82.8490 372.9298 22.0962 101.4769 262.5700 25.9992 0.6716 11.4707 2.3610 7.0673 21.5132 28.9308 1.3259 103.5025 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.00 -0.06 -0.08 0.02 -0.07 -0.12 -0.03 -0.02 -0.03 -0.07 0.01 0.05 -0.02 -0.05 -0.04 -0.03 -0.03 -0.04 -0.01 -0.04 -0.06 0.03 0.00 -0.01 0.02 -0.08 -0.13 -0.05 -0.01 0.00 0.13 0.00 0.18 -0.01 0.04 -0.17 -0.06 0.01 0.04 0.19 0.05 0.21 0.05 0.09 -0.14 0.15 0.09 0.05 -0.05 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