Gaussian 09 GINC-KIMIK2035 CBGUSER 000149475 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.19549999999992 0 1 AuxInfo=1/0/N:13,15,14,12,11,6,5,8,7,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27SO1NN2CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1;s4s5;;s7;s1s3s4;s2s3s7;s7;s8;s8;s11;s12s14;s5;s5;s6;s6;s3;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10237.inp" -scrdir="/scratch/" chk=000149475.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149475 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 14 15 5 9 10 9 10 20 6 9 6 16 17 18 19 8 10 11 12 13 14 21 15 22 23 24 25 15 26 27 1.803 1.7349 1.2427 1.3613 1.4046 1.0166 1.4796 1.2902 1.5225 1.0927 1.0946 1.0952 1.0973 1.3949 1.4566 1.3949 1.3951 1.4941 1.3949 1.0871 1.3948 1.0867 1.095 1.0955 1.0948 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 10 6 1 1 1 6 6 16 4 4 4 5 5 18 8 8 10 7 7 12 1 1 3 2 2 3 7 7 14 8 8 15 8 8 8 23 23 24 11 11 15 12 12 14 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 20 20 9 6 16 17 16 17 17 5 18 19 18 19 19 10 11 11 12 13 13 3 4 4 3 7 7 14 21 21 15 22 22 23 24 25 24 25 25 15 26 26 14 27 27 89.2616 124.4935 117.3216 118.1844 108.4284 102.8759 112.3817 108.9171 112.4239 110.8102 109.2731 110.1216 109.5671 108.8324 110.0341 111.0216 107.2041 121.1321 119.9988 118.869 119.9912 121.123 118.8858 116.2483 119.1141 124.6293 122.8088 120.3604 116.8149 120.0061 120.6866 119.3074 120.0029 120.9679 119.0291 110.5948 111.8178 110.477 107.1316 109.3436 107.3514 119.9964 120.0053 119.9983 120.0045 120.0078 119.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 10 10 20 20 9 9 20 20 9 9 9 6 6 1 1 1 16 16 16 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 7 7 13 13 7 7 7 12 12 12 7 7 21 21 8 8 22 22 11 11 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 9 9 9 9 9 9 10 10 10 10 6 6 6 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 16 17 3 4 1 4 1 4 2 7 2 7 5 18 19 1 3 4 18 19 4 18 19 4 18 19 12 13 12 13 2 3 2 3 14 21 14 21 15 22 15 22 23 24 25 23 24 25 15 26 15 26 14 27 14 27 12 27 12 27 -25.5575 -146.7092 92.0611 -164.6003 14.4011 179.4994 0.5596 -0.7747 -179.7145 0.0127 178.5687 -179.711 -1.155 -24.8457 -146.0059 97.0652 3.7471 -177.3413 33.1759 154.0565 -87.4275 154.2988 -84.8206 33.6954 -83.0973 37.7833 156.2993 -179.9802 -0.0219 -0.0115 179.9468 -91.4254 89.9811 88.6055 -89.988 0.0045 -179.9938 179.9739 -0.0243 0.014 179.9622 -179.9452 0.003 57.9758 177.2764 -63.2248 -122.0654 -2.7648 116.734 0.0 -179.9928 179.9983 0.0055 -0.0095 179.9855 -179.9587 0.0362 0.0025 -179.9925 179.9953 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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= 7021 NPrTT= 35330 LenC2= 6311 LenP2D= 20825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.95D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00417 0.00559 0.01578 0.01620 0.01657 0.01860 0.01888 0.02036 0.02150 0.02157 0.02158 0.02168 0.02174 0.02205 0.02321 0.02385 0.04471 0.04783 0.04932 0.05165 0.06098 0.07090 0.07333 0.10222 0.10578 0.11525 0.12274 0.13429 0.15931 0.16000 0.16001 0.16003 0.16050 0.16091 0.16167 0.16235 0.17502 0.22005 0.22266 0.22552 0.23019 0.24554 0.25029 0.25241 0.25472 0.26896 0.28233 0.30285 0.32187 0.33309 0.34026 0.34174 0.34230 0.34278 0.34429 0.34472 0.34524 0.35106 0.35194 0.35274 0.35344 0.35812 0.38578 0.42406 0.43551 0.44961 0.45422 0.46552 0.46604 0.48244 0.49202 0.56544 0.69407 0.86823 RFO step: Lambda=-1.65298403D-07. 1 2 0.00077546 0.00000039 0.00000036 0.00000023 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 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 3.57984 3.60864 2.37415 2.64016 2.68971 1.93215 2.79612 2.43950 2.95682 2.07918 2.08120 2.08611 2.09412 2.70347 2.85236 2.68631 2.67939 2.86749 2.66483 2.07297 2.66973 2.07156 2.08605 2.08515 2.08724 2.66909 2.06932 2.07044 1.50548 2.22792 2.02651 2.02806 1.96953 1.84032 1.89498 1.88336 1.95851 1.95706 1.92521 1.93282 1.90875 1.88747 1.92450 1.92745 1.88172 2.09860 2.09649 2.08687 2.05583 2.13815 2.08919 1.99815 2.04462 2.24036 2.15056 2.16408 1.96854 2.11214 2.09091 2.07908 2.12805 2.06999 2.08514 1.93339 1.93076 1.95537 1.90028 1.84664 1.89468 2.08137 2.09725 2.10453 2.09223 2.09299 2.09795 -0.37575 -2.47780 1.71866 -2.95111 0.20030 -2.88976 0.24070 0.29371 -2.85902 -0.06780 3.07330 3.03189 -0.11019 -0.39036 -2.51467 1.72376 0.07472 -3.05548 0.50992 2.62495 -1.58040 2.56975 -1.59840 0.47944 -1.53520 0.57983 2.65767 3.11257 -0.03469 0.02433 -3.12293 -0.67797 2.46411 2.41057 -0.73054 -0.01167 3.08013 -3.10026 -0.00847 -0.02001 3.12499 3.12709 -0.01110 1.21739 -2.95686 -0.84020 -1.92997 0.17896 2.29562 -0.00634 3.12595 -3.09847 0.03382 0.00246 -3.13333 3.14062 0.00483 0.01097 -3.13644 -3.12128 0.01449 -0.00010 0.00003 -0.00002 0.00010 0.00001 0.00001 0.00000 -0.00001 0.00016 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00009 0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00000 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00004 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00089 0.00009 0.00008 0.00005 0.00003 0.00001 -0.00010 -0.00002 0.00058 0.00004 0.00003 -0.00001 0.00001 0.00008 -0.00001 0.00009 0.00001 0.00005 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00022 0.00009 -0.00004 -0.00004 0.00015 0.00022 0.00033 0.00044 -0.00041 -0.00028 -0.00021 -0.00005 0.00013 0.00007 -0.00015 -0.00007 0.00007 0.00023 -0.00009 -0.00014 0.00001 0.00001 -0.00001 0.00004 -0.00009 0.00005 -0.00009 0.00012 -0.00003 0.00006 -0.00006 -0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00003 -0.00005 0.00005 -0.00006 0.00010 -0.00001 -0.00004 0.00005 -0.00003 -0.00003 0.00006 0.00059 0.00078 0.00060 -0.00021 -0.00028 0.00009 0.00017 -0.00033 -0.00024 -0.00111 -0.00003 -0.00069 0.00039 0.00070 0.00083 0.00063 -0.00010 -0.00019 -0.00083 -0.00079 -0.00084 -0.00052 -0.00048 -0.00053 -0.00134 -0.00130 -0.00135 -0.00002 -0.00007 0.00005 0.00001 0.00098 -0.00010 0.00091 -0.00018 -0.00015 -0.00023 -0.00008 -0.00017 0.00005 0.00007 0.00009 0.00011 0.00019 0.00023 0.00030 0.00014 0.00018 0.00025 0.00014 0.00014 0.00022 0.00022 -0.00006 -0.00002 -0.00008 -0.00004 -0.00003 -0.00007 -0.00003 -0.00007 -0.00012 0.00015 -0.00007 0.00008 0.00001 0.00000 -0.00005 -0.00005 0.00031 -0.00001 0.00000 -0.00004 -0.00002 -0.00005 0.00015 0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00004 0.00001 0.00006 -0.00003 0.00002 -0.00012 0.00001 0.00006 0.00007 -0.00015 -0.00003 -0.00008 0.00006 0.00013 0.00000 0.00007 -0.00006 -0.00005 0.00005 0.00000 -0.00010 0.00007 0.00002 0.00013 0.00003 -0.00015 -0.00004 -0.00004 0.00008 0.00000 -0.00005 0.00005 -0.00002 -0.00001 0.00009 -0.00005 -0.00008 0.00006 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00026 0.00039 0.00032 -0.00033 0.00001 -0.00071 -0.00110 -0.00042 -0.00080 0.00043 0.00005 0.00013 -0.00025 0.00048 0.00063 0.00058 -0.00026 0.00013 -0.00044 -0.00063 -0.00048 -0.00050 -0.00069 -0.00054 -0.00050 -0.00070 -0.00055 0.00017 0.00022 0.00009 0.00013 -0.00021 0.00018 -0.00013 0.00026 -0.00012 -0.00009 -0.00020 -0.00018 0.00000 -0.00004 -0.00005 -0.00008 0.00056 0.00048 0.00061 0.00060 0.00052 0.00065 0.00005 0.00007 0.00003 0.00005 -0.00006 -0.00011 -0.00003 -0.00007 0.00003 0.00008 0.00001 0.00006 -0.00101 0.00024 0.00001 0.00013 0.00003 0.00001 -0.00016 -0.00007 0.00089 0.00003 0.00003 -0.00006 -0.00001 0.00003 0.00014 0.00011 0.00007 0.00005 -0.00003 0.00002 -0.00004 0.00003 0.00005 -0.00001 -0.00001 0.00006 0.00001 0.00000 0.00023 0.00010 -0.00010 0.00000 0.00016 0.00028 0.00030 0.00046 -0.00053 -0.00027 -0.00015 0.00001 -0.00002 0.00004 -0.00022 -0.00001 0.00020 0.00022 -0.00002 -0.00020 -0.00004 0.00006 -0.00002 -0.00005 -0.00002 0.00007 0.00004 0.00015 -0.00019 0.00003 -0.00010 0.00007 0.00006 -0.00012 0.00007 -0.00003 -0.00004 0.00004 0.00001 -0.00014 0.00016 -0.00001 -0.00004 0.00004 -0.00002 -0.00003 0.00005 0.00085 0.00117 0.00092 -0.00053 -0.00027 -0.00063 -0.00092 -0.00075 -0.00105 -0.00068 0.00001 -0.00056 0.00014 0.00118 0.00146 0.00121 -0.00036 -0.00005 -0.00126 -0.00143 -0.00132 -0.00101 -0.00118 -0.00107 -0.00184 -0.00200 -0.00189 0.00015 0.00015 0.00014 0.00014 0.00077 0.00007 0.00078 0.00009 -0.00026 -0.00033 -0.00029 -0.00035 0.00004 0.00003 0.00005 0.00003 0.00075 0.00071 0.00091 0.00074 0.00070 0.00091 0.00019 0.00021 0.00025 0.00028 -0.00012 -0.00013 -0.00010 -0.00011 0.00000 0.00001 -0.00002 -0.00001 3.57883 3.60888 2.37416 2.64029 2.68974 1.93216 2.79596 2.43943 2.95771 2.07921 2.08124 2.08605 2.09411 2.70350 2.85250 2.68641 2.67946 2.86755 2.66479 2.07299 2.66969 2.07159 2.08610 2.08515 2.08722 2.66915 2.06933 2.07044 1.50571 2.22803 2.02641 2.02805 1.96969 1.84060 1.89528 1.88381 1.95798 1.95679 1.92506 1.93283 1.90873 1.88752 1.92427 1.92744 1.88192 2.09882 2.09647 2.08667 2.05579 2.13821 2.08917 1.99810 2.04461 2.24043 2.15060 2.16423 1.96836 2.11217 2.09082 2.07914 2.12811 2.06987 2.08520 1.93336 1.93072 1.95541 1.90029 1.84650 1.89484 2.08136 2.09722 2.10457 2.09221 2.09296 2.09800 -0.37490 -2.47663 1.71958 -2.95164 0.20003 -2.89038 0.23978 0.29296 -2.86007 -0.06848 3.07332 3.03133 -0.11006 -0.38918 -2.51320 1.72497 0.07437 -3.05553 0.50865 2.62352 -1.58172 2.56874 -1.59958 0.47836 -1.53704 0.57783 2.65578 3.11273 -0.03454 0.02448 -3.12279 -0.67720 2.46419 2.41135 -0.73045 -0.01193 3.07980 -3.10055 -0.00882 -0.01996 3.12502 3.12714 -0.01106 1.21814 -2.95616 -0.83928 -1.92923 0.17966 2.29653 -0.00615 3.12616 -3.09821 0.03410 0.00235 -3.13345 3.14052 0.00472 0.01097 -3.13643 -3.12130 0.01448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000025 0.003400 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.581293e-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 R27 R28 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 14 15 5 9 10 9 10 20 6 9 6 16 17 18 19 8 10 11 12 13 14 21 15 22 23 24 25 15 26 27 1.8944 1.9096 1.2563 1.3971 1.4233 1.0225 1.4796 1.2909 1.5647 1.1003 1.1013 1.1039 1.1082 1.4306 1.5094 1.4215 1.4179 1.5174 1.4102 1.097 1.4128 1.0962 1.1039 1.1034 1.1045 1.4124 1.095 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 5 9 9 10 6 1 1 1 6 6 16 4 4 4 5 5 18 8 8 10 7 7 12 1 1 3 2 2 3 7 7 14 8 8 15 8 8 8 23 23 24 11 11 15 12 12 14 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 20 20 9 6 16 17 16 17 17 5 18 19 18 19 19 10 11 11 12 13 13 3 4 4 3 7 7 14 21 21 15 22 22 23 24 25 24 25 25 15 26 26 14 27 27 86.2575 127.6507 116.1104 116.1991 112.8457 105.4425 108.5746 107.9084 112.2142 112.1314 110.3062 110.7423 109.3633 108.1443 110.2655 110.4348 107.8145 120.241 120.1199 119.5691 117.7906 122.5068 119.7018 114.4856 117.1483 128.3633 123.218 123.9929 112.7891 121.0168 119.8005 119.1222 121.9285 118.6018 119.4695 110.7751 110.6247 112.0345 108.8779 105.8047 108.5571 119.2535 120.1638 120.5805 119.8757 119.9197 120.2038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 9 5 5 10 10 20 20 9 9 20 20 9 9 9 6 6 1 1 1 16 16 16 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 7 7 13 13 7 7 7 12 12 12 7 7 21 21 8 8 22 22 11 11 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 5 5 5 9 9 9 9 9 9 10 10 10 10 6 6 6 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 16 17 3 4 1 4 1 4 2 7 2 7 5 18 19 1 3 4 18 19 4 18 19 4 18 19 12 13 12 13 2 3 2 3 14 21 14 21 15 22 15 22 23 24 25 23 24 25 15 26 15 26 14 27 14 27 12 27 12 -21.5289 -141.9675 98.472 -169.0859 11.4762 -165.5708 13.7912 16.8283 -163.8097 -3.8849 176.0873 173.7143 -6.3136 -22.3659 -144.0797 98.7642 4.2814 -175.0661 29.2161 150.3984 -90.5501 147.2359 -91.5818 27.4697 -87.9605 33.2218 152.2733 178.3373 -1.9874 1.3942 -178.9305 -38.8447 141.1834 138.1152 -41.8567 -0.6685 176.4783 -177.6321 -0.4853 -1.1462 179.049 179.169 -0.6358 69.7515 -169.4159 -48.1397 -110.5793 10.2534 131.5296 -0.3633 179.1035 -177.5292 1.9377 0.1412 -179.5264 179.9444 0.2768 0.6284 -179.705 -178.8362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.19549999999992 AuxInfo=1/0/N:13,15,14,12,11,6,5,8,7,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27SO1NN2CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1;s4s5;;s7;s1s3s4;s2s3s7;s7;s8;s8;s11;s12s14;s5;s5;s6;s6;s3;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568965 0.000000 2.636670 2.325624 0.000000 2.617757 2.711782 2.348160 0.000000 1.802989 5.057967 3.786612 2.461115 0.000000 2.606191 4.172162 3.574193 1.479579 1.522509 0.000000 5.041940 2.344342 2.437304 4.334459 6.184080 5.761276 0.000000 5.756881 3.242252 3.301509 5.201878 6.879057 6.605456 1.394870 0.000000 1.734906 2.849863 1.361298 1.290192 2.485971 2.249590 3.726735 4.567300 0.000000 3.989161 1.242693 1.404552 2.891498 4.891401 4.339623 1.456642 2.483633 2.447752 0.000000 5.720327 3.191550 3.271242 5.139857 6.986754 6.512685 1.394906 2.416003 4.516338 2.455522 0.000000 6.940174 4.496528 4.541084 6.554677 8.183832 7.955932 2.416045 1.395061 5.860250 3.758117 2.789644 0.000000 5.656085 3.474267 3.518058 5.057639 6.537748 6.365345 2.516467 1.494143 4.531492 2.920439 3.793625 2.488470 0.000000 6.909735 4.460088 4.519031 6.505460 8.274412 7.878952 2.416108 2.789889 5.820500 3.739561 1.394891 2.415908 4.283845 0.000000 7.447481 4.990788 5.037949 7.112842 8.805931 8.515701 2.789781 2.416141 6.391372 4.246235 2.415874 1.394816 3.775094 1.394770 0.000000 2.438272 6.038322 4.724369 3.387270 1.092716 2.186618 7.147285 7.894171 3.433099 5.871420 7.853089 9.172952 7.600865 9.137464 9.732801 0.000000 2.393458 5.327290 4.139380 2.914388 1.094621 2.168041 6.436376 6.931621 2.961633 5.178597 7.402482 8.248712 6.359720 8.647997 9.022662 1.783768 0.000000 3.562011 4.574147 4.372856 2.115161 2.158669 1.095165 6.401208 7.149457 3.120746 4.953506 7.247069 8.532350 6.748049 8.614180 9.183839 2.692256 2.381163 0.000000 3.057732 4.594058 4.067459 2.107491 2.172748 1.097344 6.187161 7.189392 2.813307 4.795249 6.735450 8.495943 7.134987 8.115300 8.903022 2.406367 3.054299 1.764784 0.000000 2.676091 3.210829 1.016640 3.227976 4.175036 4.273413 2.573811 3.270992 2.038900 2.086904 3.262445 4.335316 3.596922 4.328765 4.776302 5.030209 4.508333 5.142740 4.737832 0.000000 5.571333 3.251016 3.335917 4.930824 6.790933 6.216864 2.162264 3.405768 4.391609 2.674779 1.087120 3.876707 4.676128 2.147580 3.396347 7.569993 7.350605 7.000862 6.267504 3.427435 0.000000 7.652430 5.333869 5.367164 7.334816 8.859345 8.709853 3.407314 2.165045 6.643567 4.645296 3.876274 1.086742 2.702366 3.394082 2.144207 9.866669 8.812680 9.228525 9.329881 5.125592 4.963273 0.000000 5.803197 3.010877 3.660641 4.726610 6.415217 6.045709 2.817796 2.140681 4.482979 2.865599 4.135820 3.223520 1.095005 4.786786 4.422198 7.503932 6.205841 6.281452 6.833676 4.021859 4.900709 3.479029 0.000000 6.587583 4.516602 4.570956 6.103128 7.464527 7.369783 3.429676 2.156224 5.570418 4.003262 4.571852 2.583866 1.095511 4.788393 3.976892 8.522901 7.193581 7.704354 8.179572 4.547254 5.542569 2.330862 1.762357 0.000000 4.843283 3.658624 3.069004 4.630895 5.765050 5.807346 2.850373 2.139079 3.958108 2.934465 4.156339 3.190465 1.094835 4.783073 4.396493 6.804543 5.529530 6.236885 6.633933 3.022312 4.933029 3.426161 1.786587 1.764712 0.000000 7.591890 5.268121 5.323224 7.243658 8.994712 8.571279 3.400235 3.875857 6.569187 4.608230 2.154088 3.399998 5.369793 1.085968 2.153906 9.795102 9.455424 9.348837 8.693846 5.106447 2.470112 4.288159 5.853029 5.852609 5.848992 0.000000 8.448111 6.056023 6.095809 8.196610 9.851626 9.593566 3.875902 3.400456 7.453554 5.332335 3.400069 2.154174 4.641637 2.153919 1.086121 10.766973 10.059006 10.268224 9.971373 5.772762 4.291249 2.465369 5.318731 4.648055 5.282201 2.480585 0.000000 1.3764761 0.2556342 0.2547289 -9.98913 -9.93558 -9.93062 -9.92028 -9.91516 -9.91115 -9.90750 -9.90649 -9.90502 -9.88971 -7.70510 -5.72756 -5.72271 -5.71414 -0.97448 -0.91423 -0.85456 -0.80017 -0.74470 -0.71823 -0.70812 -0.68311 -0.63287 -0.60606 -0.58049 -0.55720 -0.54040 -0.52246 -0.48482 -0.45037 -0.44090 -0.43601 -0.42711 -0.39880 -0.39757 -0.39042 -0.38480 -0.37591 -0.37050 -0.35896 -0.35446 -0.34530 -0.32602 -0.32411 -0.31287 -0.30774 -0.30029 -0.24619 -0.23632 -0.22973 -0.22404 -0.20149 -0.18724 -0.05781 -0.04495 -0.03725 -0.01343 0.01288 0.05875 0.07063 0.09578 0.09792 0.10109 0.10731 0.11298 0.12749 0.13235 0.13804 0.14201 0.15106 0.15353 0.16316 0.17341 0.18399 0.19071 0.21456 0.21654 0.22468 0.23053 0.24088 0.25031 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09910 -18.74369 -14.05506 -13.98652 -10.01030 -9.98913 -9.93558 -9.93062 -9.92028 -9.91516 -9.91115 -9.90750 -9.90649 -9.90502 -9.88971 -7.70510 -5.72756 -5.72271 -5.71414 -0.97448 -0.91423 -0.85456 -0.80017 -0.74470 -0.71823 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7.135017 9.009939 7.960975 8.435600 9.290468 1.806796 0.000000 3.701974 4.894061 4.461930 2.119226 2.205319 1.103921 6.636669 7.557452 3.164567 5.169254 7.325898 8.911427 7.378847 8.723420 9.433500 2.784253 2.434011 0.000000 3.237417 4.693379 4.162954 2.106796 2.210657 1.108159 6.315966 7.429373 2.883743 4.892165 6.769724 8.716571 7.511257 8.171490 9.050189 2.417484 3.097554 1.787506 0.000000 2.787587 3.229888 1.022450 3.265867 4.277568 4.354096 2.507771 3.768075 2.062685 2.087170 2.568919 4.686521 4.580249 3.824024 4.723359 5.122237 4.615998 5.178205 4.879649 0.000000 4.408478 3.840891 2.661308 4.892299 6.050783 5.995579 2.184962 3.463513 3.812346 2.735484 1.096969 3.901548 4.765694 2.167392 3.425744 6.699873 6.608130 6.930583 6.192783 2.239950 0.000000 8.435171 5.123291 5.765294 7.700757 9.641477 9.163648 3.431358 2.167995 7.096906 4.712827 3.901499 1.096220 2.717901 3.435230 2.172875 10.586179 9.865006 9.685866 9.596931 5.679019 4.997724 0.000000 7.192090 2.625837 4.463855 5.468582 7.839409 6.916976 2.971428 2.170113 5.399587 3.098474 4.279116 3.208675 1.103889 4.885136 4.450371 8.793003 8.127909 7.232428 7.266563 4.991419 5.064592 3.388803 0.000000 7.993661 4.030174 5.270234 6.612891 8.787096 8.074394 3.482321 2.167859 6.356884 4.085122 4.635818 2.623942 1.103416 4.864598 4.034303 9.805946 8.913630 8.368132 8.584047 5.520136 5.613078 2.340915 1.795634 0.000000 6.471846 2.764629 3.878034 4.957545 7.099815 6.390048 2.854554 2.186333 4.787161 2.858320 4.220514 3.343164 1.104517 4.922938 4.565785 8.142789 7.177663 6.636245 6.986929 4.270751 4.977562 3.590450 1.761444 1.792543 0.000000 6.711211 5.740258 4.951582 7.299830 8.445056 8.460576 3.455251 3.961143 6.219205 4.708968 2.177037 3.441641 5.477908 1.095035 2.183518 9.092899 8.907285 9.362226 8.685989 4.375539 2.494493 4.344381 5.956102 5.938309 6.002297 0.000000 8.431138 6.221416 6.137641 8.430872 9.984596 9.785500 3.928499 3.460408 7.530508 5.437166 3.431783 2.177245 4.715709 2.179989 1.095629 10.794331 10.312727 10.521022 10.124660 5.730940 4.334465 2.498550 5.318713 4.700712 5.476403 2.520746 0.000000 1.2624394 0.2565843 0.2207275 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7021 NPrTT= 35330 LenC2= 6243 LenP2D= 20452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.43D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.90078514653 -1007.41118483535 0.489600311183 -1008.00068451801 -0.589499682659 -1008.24070032405 -0.240015806044 -1008.24551991542 -0.004819591373 -1008.25148245855 -0.005962543131 -1008.25200021747 -0.000517758911 -1008.25212719553 -0.000126978061 -1008.25217343689 -0.000046241362 -1008.25217609408 -0.000002657193 -1008.25216185793 0.000014236153 -1008.25216217615 -0.000000318217 -1008.25216213693 0.000000039214 -1008.25216229044 -0.000000153506 -1008.25216230459 -0.000000014156 -1008.25216230517 -0.000000000579 -1008.25216230525 -0.000000000077 -1008.25216230525 0.000000000001 -1008.25216230527 -0.000000000017 -1008.25216231 19 1.005478410635e+03 -4.456187725645e+03 1.398296008886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59861175e-01 2.78218987e-01 1.46360264e+00 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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008093129 -0.008351563 0.076948525 0.006250433 0.001296265 -0.023921964 -0.029575691 -0.001922080 0.006767760 0.012699052 -0.000455530 -0.015531159 0.022178241 0.010751854 -0.006750252 0.004907354 0.000786619 -0.020450589 -0.008832172 -0.006723922 0.016396500 -0.003696389 0.020305098 0.000849294 -0.007413368 0.002011056 -0.035400159 0.013438599 -0.001404686 -0.005995850 0.000249079 -0.012522862 0.000234277 -0.009176327 -0.000926757 0.001541176 0.001846712 0.007600139 -0.001417986 -0.005534720 -0.011196283 0.000366978 -0.012191600 -0.001073376 0.003490493 0.002307634 -0.002985626 0.003805147 0.001232900 0.005689398 0.001323320 0.002137418 0.002322411 -0.004996891 0.001174111 -0.007875996 -0.000678652 -0.005276226 0.000817230 0.003714021 0.004360823 -0.004059053 -0.001477412 -0.000798678 0.006427773 0.000141107 0.006220880 0.001623197 -0.004472483 -0.003702430 0.002863490 0.001425408 0.008198911 0.003416394 0.001744290 -0.002659629 -0.005885807 0.000467924 -0.006438045 -0.000527382 0.001877178 0.076948525 0.012475563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.28163153456 -1008.28167517675 -0.000043642185 -1008.28167197246 0.000003204290 -1008.28167569705 -0.000003724591 -1008.28163218794 0.000043509104 -1008.28163232887 -0.000000140929 -1008.28163222761 0.000000101266 -1008.28163246113 -0.000000233519 -1008.28163248831 -0.000000027182 -1008.28163248852 -0.000000000213 -1008.28163248862 -0.000000000103 -1008.28163248864 -0.000000000013 -1008.28163248862 0.000000000013 -1008.28163249 13 1.004210039134e+03 -4.396084608288e+03 1.369063785538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.093697 -18.749143 -14.056145 -14.000149 -10.018711 -10.002037 -9.942358 -9.939794 -9.932272 -9.930348 -9.924222 -9.920284 -9.918560 -9.914755 -9.888101 -7.694585 -5.717335 -5.713616 -5.703901 -0.964597 -0.897003 -0.845400 -0.792820 -0.717645 -0.710679 -0.704855 -0.669439 -0.629023 -0.599447 -0.569650 -0.560523 -0.534095 -0.516472 -0.481857 -0.439434 -0.437658 -0.429354 -0.421653 -0.405019 -0.398892 -0.383550 -0.375061 -0.371331 -0.364582 -0.353968 -0.353072 -0.341649 -0.324687 -0.318361 -0.317209 -0.308311 -0.301916 -0.242515 -0.234783 -0.231691 -0.227620 -0.204372 -0.200039 -0.083422 -0.049826 -0.038116 -0.030255 0.010229 0.021537 0.069235 0.086386 0.093104 0.096394 0.104166 0.109890 0.121179 0.126641 0.133192 0.139819 0.146999 0.156282 0.169978 0.170884 0.179085 0.185695 0.204459 0.213278 0.218976 0.226077 0.238208 0.247764 0.254471 0.257545 0.261492 0.265839 0.280057 0.285765 0.291596 0.298340 0.303601 0.317418 0.335109 0.344585 0.346676 0.350944 0.362570 0.363485 0.369586 0.370747 0.387103 0.394210 0.401512 0.406776 0.411171 0.423402 0.436259 0.449594 0.454695 0.465956 0.473078 0.504619 0.512534 0.524313 0.550308 0.567710 0.575245 0.587450 0.597353 0.609047 0.619400 0.634604 0.639569 0.663802 0.665826 0.689899 0.716478 0.732207 0.782185 0.789210 0.807888 0.856771 0.870763 0.891855 0.903931 0.913301 0.922091 0.934583 0.951052 0.979628 0.995206 1.006404 1.038575 1.052124 1.070829 1.090166 1.113655 1.126479 1.149741 1.165375 1.185169 1.203130 1.215770 1.286268 1.318925 1.361027 1.439335 1.463655 1.705383 5.116049 5.131301 5.188259 7.398701 22.291255 22.418283 22.499334 22.507800 22.562991 22.579963 22.594483 22.634484 22.662095 22.679740 22.773188 31.458583 31.517709 41.555273 191.646375 121.096161 29.116614 22.044579 22.046497 15.956641 15.956890 15.958193 15.957289 15.955724 15.953379 15.954656 15.955856 15.955781 15.954750 15.955545 18.392884 17.454380 17.459310 17.473258 2.461120 2.061819 1.982461 1.508190 1.833677 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74107 1.22730 0.97828 1.00792 1.07805 0.85845 1.78932 1.80183 1.80346 0.21253 0.21087 0.21054 0.57939 0.73592 0.75784 0.37079 0.73622 0.77825 1.13254 0.85912 0.97861 0.86632 1.31947 1.01052 1.03899 0.41130 0.31844 0.25005 1.15916 0.83112 0.82679 0.72650 0.95854 1.13601 1.02604 0.09820 0.41280 0.20535 1.15978 0.83034 0.88826 0.72660 0.92080 0.99106 0.99795 -0.02706 0.24869 0.22230 1.17439 0.81420 0.72356 0.77320 0.84267 0.90195 0.88330 0.15193 0.23087 0.16842 1.17437 0.81421 0.74059 0.62311 0.80513 0.93328 0.88842 0.09464 0.20672 0.11051 1.17434 0.81386 0.74798 0.49775 0.88727 0.90705 0.81429 -0.05085 -0.12161 0.19943 1.17445 0.81387 0.75913 0.42352 0.90526 0.89038 0.76238 -0.10563 -0.08854 0.15003 1.17456 0.81418 0.77588 0.42515 0.85149 0.81303 0.84826 0.01070 0.20394 0.20110 1.17454 0.81392 0.78855 0.30032 0.89510 0.76755 0.81816 0.10217 0.13810 0.07498 1.17439 0.81402 0.75204 0.54965 0.92748 0.90654 0.77752 0.14467 0.10072 0.22701 1.17440 0.81404 0.75426 0.54389 0.91475 0.91035 0.78456 0.12492 0.15643 0.22498 1.17418 0.81429 0.72322 0.73246 0.93824 0.86599 0.93297 0.22089 0.15923 0.23093 1.17440 0.81415 0.75414 0.52910 0.90467 0.91975 0.78459 -0.00992 0.14528 0.23019 1.17444 0.81414 0.75863 0.52208 0.93232 0.89588 0.76964 0.13350 0.00610 0.21290 0.50897 0.22565 0.51129 0.20757 0.51201 0.24751 0.51003 0.25021 0.49017 0.16981 0.51591 0.23305 0.51593 0.24723 0.50366 0.22874 0.51233 0.27448 0.50687 0.25708 0.51534 0.24974 0.51541 0.25190 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H 0.121969 -0.185367 -0.380524 0.041283 -0.664478 -0.390982 0.130499 0.315164 -0.118284 0.126595 -0.374053 -0.402582 -0.792395 -0.246366 -0.219612 0.265383 0.281139 0.240487 0.239762 0.340020 0.251036 0.236840 0.267599 0.213191 0.236054 0.234921 0.232700 0.00000 -1.32088576e-01 -4.21026952e-01 1.05317212e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3357 -1.0701 2.6769 2.9024 -68.8547 -93.5253 -102.6898 -1.7282 -0.8496 1.5199 19.5019 -5.1687 -14.3332 -1.7282 -0.8496 1.5199 -17.0762 10.6072 -44.3339 -51.6408 5.5066 -6.5336 -31.3032 -2.3661 -12.1374 18.5081 -4278.3244 -818.5114 -551.6820 227.6223 -163.5640 279.2590 202.9297 -101.3170 225.2746 -973.4129 -987.4884 -230.8193 61.4586 -45.5907 96.7223 0 -1008.2816325 4.116E-9 4.956E-5 14.4992062,-3.8428309,-10.6563753,-1.2849072,-0.6316651,1.1300345 C01 [X(C11H12N2O1S1)] -0.1320886 -0.421027 1.0531721 @ 0.000092284 0.000034337 -0.000013456 0.000002049 0.000018070 0.000029618 -0.000114458 -0.000008989 0.000006218 -0.000014329 -0.000025954 -0.000016775 -0.000091181 -0.000139556 0.000229195 0.000003325 0.000078012 -0.000184895 -0.000067821 0.000038431 0.000041278 0.000008528 0.000019257 -0.000014606 0.000108150 0.000037242 0.000000690 0.000087968 -0.000015894 -0.000094019 -0.000013505 -0.000040311 0.000024406 -0.000032198 -0.000048952 0.000030012 -0.000024409 0.000026297 0.000011656 0.000020079 -0.000005708 -0.000004511 -0.000013228 0.000030830 -0.000012847 0.000007538 -0.000000745 -0.000025772 0.000018095 0.000007067 -0.000008339 -0.000017567 -0.000006695 0.000030731 -0.000007105 -0.000009233 0.000005092 0.000002508 -0.000012491 0.000003748 0.000009828 0.000000749 -0.000017541 0.000001668 0.000019509 -0.000010325 0.000018697 0.000005357 -0.000006964 -0.000000485 -0.000007156 0.000001378 0.000016924 -0.000001073 -0.000007888 0.000002385 -0.000001328 0.000003183 -0.000003740 0.000008926 0.000000731 208.19549999999992 AuxInfo=1/0/N:13,15,14,12,11,6,5,8,7,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27SO1NN2CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1;s4s5;;s7;s1s3s4;s2s3s7;s7;s8;s8;s11;s12s14;s5;s5;s6;s6;s3;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000149475 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.19549999999992 0 1 AuxInfo=1/0/N:13,15,14,12,11,6,5,8,7,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27SO1NN2CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1;s4s5;;s7;s1s3s4;s2s3s7;s7;s8;s8;s11;s12s14;s5;s5;s6;s6;s3;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14692.inp" -scrdir="/scratch/" chk=000149475-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149475 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000052 0.036225 0.011165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.223654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.5291412562 182 420 182 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 208.19549999999992 AuxInfo=1/0/N:13,15,14,12,11,6,5,8,7,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27SO1NN2CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1;s4s5;;s7;s1s3s4;s2s3s7;s7;s8;s8;s11;s12s14;s5;s5;s6;s6;s3;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.819831 0.000000 2.794645 2.358712 0.000000 2.750051 2.976696 2.420157 0.000000 1.894370 5.367656 3.937417 2.505487 0.000000 2.759594 4.413270 3.674557 1.479642 1.564680 0.000000 5.135506 2.444817 2.443048 4.542986 6.376409 5.948293 0.000000 6.425190 3.034086 3.675863 5.544755 7.539814 7.007504 1.430613 0.000000 1.909608 2.966423 1.397109 1.290928 2.600576 2.310636 3.797253 4.971331 0.000000 4.175513 1.256345 1.423333 3.080593 5.123720 4.517089 1.509402 2.549516 2.531242 0.000000 5.132826 3.608134 2.909219 5.228361 6.672198 6.488643 1.421533 2.471525 4.244886 2.533121 0.000000 7.448144 4.407070 4.815257 6.870909 8.731851 8.312210 2.438953 1.417872 6.178942 3.831038 2.805296 0.000000 6.985065 2.939471 4.239269 5.563101 7.770426 7.034145 2.585034 1.517412 5.307549 3.006695 3.879947 2.538694 0.000000 6.391856 4.826155 4.282660 6.629041 8.011344 7.890582 2.464795 2.866253 5.629404 3.837201 1.410166 2.445146 4.383110 0.000000 7.447197 5.146512 5.070420 7.341468 8.948966 8.705774 2.832926 2.474871 6.464405 4.341589 2.435188 1.412760 3.852726 1.412422 0.000000 2.475287 6.253963 4.829531 3.405315 1.100254 2.227221 7.253276 8.478677 3.513513 6.022482 7.428449 9.642589 8.769702 8.750576 9.774112 0.000000 2.466702 5.820285 4.361872 3.020454 1.101326 2.227001 6.762725 7.823252 3.124573 5.553343 7.135017 9.009939 7.960976 8.435601 9.290469 1.806797 0.000000 3.701974 4.894061 4.461930 2.119226 2.205319 1.103922 6.636669 7.557452 3.164568 5.169254 7.325898 8.911427 7.378848 8.723420 9.433500 2.784253 2.434011 0.000000 3.237418 4.693380 4.162954 2.106796 2.210657 1.108159 6.315966 7.429373 2.883744 4.892165 6.769725 8.716571 7.511258 8.171491 9.050190 2.417484 3.097555 1.787506 0.000000 2.787587 3.229888 1.022451 3.265868 4.277568 4.354096 2.507771 3.768075 2.062685 2.087170 2.568919 4.686520 4.580249 3.824024 4.723358 5.122237 4.615999 5.178206 4.879650 0.000000 4.408478 3.840891 2.661309 4.892300 6.050784 5.995579 2.184962 3.463513 3.812346 2.735485 1.096968 3.901548 4.765694 2.167392 3.425744 6.699873 6.608131 6.930584 6.192784 2.239950 0.000000 8.435170 5.123291 5.765294 7.700756 9.641477 9.163647 3.431358 2.167995 7.096905 4.712827 3.901499 1.096220 2.717901 3.435230 2.172874 10.586179 9.865006 9.685867 9.596931 5.679018 4.997724 0.000000 7.192090 2.625836 4.463855 5.468582 7.839410 6.916975 2.971428 2.170114 5.399586 3.098474 4.279117 3.208676 1.103889 4.885136 4.450372 8.793003 8.127909 7.232428 7.266563 4.991419 5.064593 3.388803 0.000000 7.993661 4.030174 5.270235 6.612891 8.787096 8.074395 3.482321 2.167860 6.356884 4.085122 4.635818 2.623943 1.103416 4.864598 4.034303 9.805946 8.913631 8.368133 8.584048 5.520136 5.613078 2.340915 1.795635 0.000000 6.471846 2.764629 3.878034 4.957545 7.099815 6.390047 2.854554 2.186334 4.787160 2.858321 4.220515 3.343165 1.104518 4.922938 4.565786 8.142789 7.177663 6.636245 6.986929 4.270751 4.977563 3.590451 1.761445 1.792544 0.000000 6.711210 5.740258 4.951582 7.299830 8.445056 8.460576 3.455252 3.961142 6.219205 4.708969 2.177037 3.441641 5.477908 1.095035 2.183519 9.092899 8.907285 9.362226 8.685989 4.375538 2.494493 4.344381 5.956103 5.938309 6.002298 0.000000 8.431137 6.221415 6.137640 8.430872 9.984595 9.785499 3.928499 3.460408 7.530507 5.437166 3.431783 2.177244 4.715709 2.179988 1.095628 10.794330 10.312727 10.521022 10.124660 5.730939 4.334465 2.498549 5.318713 4.700712 5.476403 2.520746 0.000000 C11H12N2OS 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 0 208.19549999999992 AuxInfo=1/0/N:13,15,14,12,11,6,5,8,7,10,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:27SO1NN2CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1;s4s5;;s7;s1s3s4;s2s3s7;s7;s8;s8;s11;s12s14;s5;s5;s6;s6;s3;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2624394 0.2565843 0.2207275 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= 7021 NPrTT= 35330 LenC2= 6243 LenP2D= 20452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.43D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1007.95501831927 -1007.42847404327 0.526544276007 -1008.01147575800 -0.583001714728 -1008.26749625478 -0.256020496783 -1008.27257871252 -0.005082457737 -1008.28059381749 -0.008015104969 -1008.28125543576 -0.000661618271 -1008.28144768851 -0.000192252757 -1008.28152129033 -0.000073601817 -1008.28152728681 -0.000005996480 -1008.28152845958 -0.000001172765 -1008.28165688394 -0.000128424364 -1008.28165715353 -0.000000269589 -1008.28165708898 0.000000064554 -1008.28165718484 -0.000000095861 -1008.28165718818 -0.000000003345 -1008.28165718850 -0.000000000317 -1008.28165718855 -0.000000000053 -1008.28165718854 0.000000000007 -1008.28165718856 -0.000000000017 -1008.28165719 20 1.004209883172e+03 -4.396084173811e+03 1.369063492194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741822. 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= 16653 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= 8.56D-15 1.19D-09 XBig12= 3.74D+02 9.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 1.75D+02 1.78D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 6.97D-01 6.91D-02. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 5.97D-04 2.50D-03. 59 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 8.76D-08 2.15D-05. 11 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 9.50D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 1.32D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.576 9.043 161.181 -5.316 1.338 80.860 355.128 24.490 370.552 -17.324 -10.246 136.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1206.500S 2017-07-30T14:41:47.000+02:00 -88.09371 -18.74915 -14.05615 -14.00015 -10.01871 -10.00205 -9.94236 -9.93980 -9.93227 -9.93035 -9.92422 -9.92029 -9.91856 -9.91476 -9.88811 -7.69460 -5.71734 -5.71363 -5.70391 -0.96460 -0.89700 -0.84540 -0.79282 -0.71765 -0.71068 -0.70486 -0.66944 -0.62902 -0.59945 -0.56965 -0.56052 -0.53410 -0.51647 -0.48186 -0.43943 -0.43766 -0.42936 -0.42166 -0.40502 -0.39889 -0.38355 -0.37506 -0.37133 -0.36458 -0.35397 -0.35307 -0.34165 -0.32469 -0.31836 -0.31721 -0.30831 -0.30192 -0.24252 -0.23479 -0.23169 -0.22762 -0.20438 -0.20004 -0.08342 -0.04983 -0.03812 -0.03026 0.01023 0.02154 0.06923 0.08638 0.09310 0.09639 0.10416 0.10989 0.12117 0.12664 0.13319 0.13982 0.14700 0.15628 0.16998 0.17088 0.17908 0.18570 0.20447 0.21328 0.21897 0.22607 0.23814 0.24774 0.25446 0.25755 0.26148 0.26583 0.28007 0.28577 0.29160 0.29829 0.30360 0.31738 0.33511 0.34458 0.34667 0.35093 0.36255 0.36348 0.36957 0.37071 0.38713 0.39421 0.40149 0.40675 0.41116 0.42340 0.43624 0.44957 0.45470 0.46595 0.47307 0.50461 0.51254 0.52432 0.55029 0.56772 0.57525 0.58745 0.59733 0.60903 0.61940 0.63456 0.63956 0.66380 0.66582 0.68989 0.71647 0.73223 0.78219 0.78921 0.80782 0.85678 0.87075 0.89186 0.90393 0.91330 0.92210 0.93459 0.95106 0.97964 0.99521 1.00642 1.03858 1.05211 1.07083 1.09017 1.11366 1.12650 1.14974 1.16534 1.18520 1.20314 1.21577 1.28628 1.31893 1.36098 1.43932 1.46364 1.70538 5.11606 5.13129 5.18823 7.39869 22.29125 22.41828 22.49933 22.50780 22.56299 22.57996 22.59448 22.63448 22.66210 22.67974 22.77319 31.45858 31.51771 41.55526 191.64636 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 S O N N C C C C C C C C C C C H H H H H H H H H H H H 0.122050 -0.185336 -0.380365 0.041430 -0.664536 -0.390891 0.130524 0.315100 -0.118617 0.126533 -0.373979 -0.402656 -0.792408 -0.246440 -0.219561 0.265398 0.281145 0.240474 0.239749 0.340002 0.251013 0.236867 0.267595 0.213195 0.236071 0.234961 0.232682 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 S O N N C C C C C C C C C C C 0.122050 -0.185336 -0.040362 0.041430 -0.117993 0.089332 0.130524 0.315100 -0.118617 0.126533 -0.122966 -0.165789 -0.075547 -0.011479 0.013121 0.00000 -2.83837726e-02 -9.71057185e-01 6.00236088e-01 2.25576150e+02 9.04281710e+00 1.61181315e+02 -5.31575693e+00 1.33783175e+00 8.08603026e+01 -3.0930 0.0002 0.0011 0.0021 6.2297 9.8007 29.9081 39.3967 67.7047 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 29.2237 39.3124 67.6792 73.4912 123.6135 137.2773 154.0821 194.2616 204.3478 231.9275 282.9229 298.6962 380.2209 396.0375 450.9486 481.9066 509.9750 554.8675 556.1569 571.9360 628.5371 639.4239 669.9560 697.0407 702.2895 743.9561 783.2827 803.1291 821.3413 867.9971 882.3406 925.5547 956.3086 968.3512 994.2744 994.4964 996.1790 1022.0170 1047.7538 1051.9565 1125.2665 1133.7775 1172.2868 1178.6408 1203.5403 1210.6575 1235.9086 1263.1361 1285.6736 1308.5774 1371.5806 1405.4993 1425.1250 1447.3380 1451.4606 1458.1817 1463.1299 1472.9888 1481.0790 1579.5161 1606.8329 1631.7517 1676.3650 2990.5600 2992.4978 3042.7580 3064.8550 3077.9108 3093.0793 3120.1800 3128.1863 3129.2297 3144.6220 3164.8215 3537.2403 5.9038 4.9458 5.3869 5.2643 2.1242 1.2717 2.8280 4.3415 5.0224 4.0552 4.0718 7.3177 5.0159 3.1497 3.6408 4.6052 5.0395 6.3564 5.8538 7.1804 3.5121 1.4178 3.3021 5.0063 5.1387 1.6445 2.4740 4.1824 2.6375 2.4168 1.4280 3.3318 1.4308 4.9417 1.4914 1.4121 1.4982 4.5029 1.6017 2.1846 1.5420 1.4436 1.5138 1.0689 2.6201 2.1309 2.8162 1.1617 1.4559 1.2518 7.8459 1.2354 1.9029 1.0868 1.6999 1.0851 1.1325 1.2335 2.0989 6.4885 5.9168 6.0010 9.5701 1.0642 1.0365 1.0615 1.0954 1.0966 1.1009 1.0869 1.0883 1.1091 1.0935 1.1008 1.0770 0.0030 0.0045 0.0145 0.0168 0.0191 0.0141 0.0396 0.0965 0.1236 0.1285 0.1920 0.3847 0.4272 0.2911 0.4362 0.6301 0.7722 1.1530 1.0668 1.3839 0.8175 0.3415 0.8732 1.4331 1.4933 0.5363 0.8943 1.5894 1.0483 1.0728 0.6550 1.6816 0.7710 2.7302 0.8687 0.8229 0.8760 2.7711 1.0360 1.4244 1.1504 1.0933 1.2257 0.8749 2.2361 1.8401 2.5345 1.0921 1.4179 1.2630 8.6963 1.4379 2.2771 1.3413 2.1101 1.3594 1.4285 1.5769 2.7127 9.5377 9.0008 9.4142 15.8454 5.6075 5.4690 5.7904 6.0622 6.1208 6.2056 6.2346 6.2745 6.3990 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