Gaussian 09 GINC-KIMIK2068 CBGUSER 000192610 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.18079999999992 0 1 AuxInfo=1/0/N:11,14,10,7,8,6,9,12,13,4,5,3,2,1/CRV:3.3,7.3,8.3,9.3,10.2,11.2/rA:27SONN2N2CCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s3;s6;s3;s7;s8s9;s3;s4s9;s2s5s12;s2;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4239.inp" -scrdir="/scratch/" chk=000192610.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192610 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 14 14 14 4 5 13 14 6 8 11 12 13 7 15 16 9 17 18 10 19 20 10 12 21 22 23 24 13 25 26 27 1.7221 1.7253 1.3534 1.4629 1.4927 1.4958 1.4932 1.3137 1.3205 1.5408 1.1135 1.1099 1.5031 1.1091 1.1128 1.5026 1.1124 1.1188 1.3446 1.4696 1.0914 1.1 1.1011 1.1018 1.5113 1.0948 1.0951 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 4 13 6 6 8 1 1 3 3 3 7 7 15 6 6 6 9 9 17 3 3 3 10 10 19 7 7 10 8 8 9 3 3 3 22 22 23 4 4 9 2 2 5 2 2 2 25 25 26 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 14 8 11 11 12 13 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 12 12 9 21 21 22 23 24 23 24 24 9 13 13 5 12 12 25 26 27 26 27 27 95.7842 115.9447 109.9557 111.7314 111.357 110.0248 107.3779 114.5528 106.9161 108.7011 109.7539 110.1298 106.4333 111.8777 109.7468 110.4452 110.4727 108.9939 105.087 115.5109 109.3222 106.558 110.3967 108.7122 105.8333 122.3704 116.5381 121.0876 122.4807 115.4826 122.0205 114.7309 109.2213 108.7283 108.4269 108.3786 107.0885 124.4482 111.4866 124.0647 126.0978 118.576 115.3262 109.7939 101.5056 109.7968 112.2112 110.9409 112.1906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 14 14 13 13 13 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 1 1 1 1 3 3 3 15 15 15 16 16 16 6 6 17 17 18 18 3 3 19 19 20 20 7 7 12 12 7 7 10 10 4 4 9 9 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 4 5 13 13 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 13 5 12 25 26 27 7 15 16 7 15 16 10 19 20 10 19 20 22 23 24 22 23 24 9 13 2 12 9 17 18 9 17 18 9 17 18 10 12 10 12 10 12 9 21 9 21 9 21 8 21 8 21 4 13 4 13 2 5 2 5 0.0582 0.0783 1.0154 -178.9159 -61.2083 179.8934 61.0174 56.2553 -65.5695 179.9034 -67.9256 170.2496 55.7226 -41.7996 -167.0073 79.0464 82.5981 -42.6096 -156.556 65.6276 -56.3204 -172.859 -57.7637 -179.7117 63.7497 179.5814 -0.1628 179.8831 -0.1836 -42.2288 -165.226 79.3721 78.0333 -44.9639 -160.3657 -165.1093 71.8935 -43.5083 13.9501 -166.7578 136.5348 -44.1731 -108.4828 70.8093 15.5581 -165.8812 140.21 -41.2293 -104.1139 74.4468 -1.1457 -179.6132 179.5938 1.1262 157.3053 -22.982 -23.3928 156.3199 -179.822 0.2393 0.4326 -179.506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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= 6555 NPrTT= 32717 LenC2= 6044 LenP2D= 20161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.37D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00313 0.00461 0.00651 0.00862 0.01220 0.01286 0.01387 0.01714 0.02298 0.02678 0.02978 0.03388 0.03599 0.04336 0.04551 0.05064 0.05413 0.05994 0.06681 0.06691 0.07400 0.08350 0.09112 0.09470 0.09884 0.10150 0.10245 0.10619 0.12255 0.15075 0.15722 0.15840 0.16000 0.16008 0.16030 0.16038 0.16227 0.16976 0.18921 0.20040 0.23327 0.24783 0.25033 0.25188 0.25800 0.27778 0.28878 0.30387 0.30939 0.31423 0.31727 0.32104 0.32184 0.32318 0.32405 0.32446 0.32676 0.32687 0.32979 0.33487 0.33522 0.33736 0.34049 0.34237 0.34269 0.34519 0.34793 0.34967 0.36920 0.43157 0.53878 0.55530 0.59153 0.64598 RFO step: Lambda=-5.64570328D-08. 1 2 3 0.00178274 0.00000133 0.00000000 0.00000076 0.00000005 0.00000005 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 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.40680 3.38951 2.60366 2.80146 2.80466 2.80238 2.79583 2.55300 2.53552 2.93839 2.09266 2.08944 2.88641 2.09113 2.09106 2.87359 2.09213 2.10286 2.58596 2.80152 2.07504 2.11124 2.08824 2.08808 2.79722 2.08517 2.07685 2.08523 1.65212 2.01673 1.92529 1.98321 1.98202 1.88087 1.85561 1.97921 1.87761 1.89826 1.90767 1.92205 1.87582 1.92528 1.91571 1.93104 1.92519 1.92164 1.84352 2.00135 1.89696 1.90325 1.92088 1.88941 1.84557 2.10853 2.08746 2.08678 2.15066 2.05342 2.07831 2.00238 1.90225 1.90830 1.88599 1.88096 1.88029 2.10038 1.98564 2.19716 2.12553 2.10693 2.05046 1.92308 1.82547 1.92184 1.94388 1.90437 1.94430 0.00924 -0.00352 0.00847 -3.10777 -1.05699 3.13527 1.04450 1.06852 -1.04317 -3.06993 -1.18020 2.99130 0.96454 -0.72583 -2.88352 1.39564 1.52353 -0.63416 -2.63818 1.16588 -0.95110 -3.00230 -1.05359 3.11261 1.06141 3.12647 -0.01212 -3.11987 -0.00285 -0.84213 -2.96700 1.28848 1.25255 -0.87232 -2.90002 -2.97368 1.18463 -0.84307 0.30600 -2.80462 2.42525 -0.68538 -1.83014 1.34241 0.21703 -2.96789 2.36190 -0.82303 -1.91198 1.18628 -0.00870 -3.10637 3.10194 0.00427 2.66033 -0.48466 -0.45069 2.68751 3.12787 0.01057 -0.01052 -3.12782 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00007 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00006 0.00005 0.00006 0.00012 0.00008 0.00008 0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00014 -0.00009 -0.00011 0.00003 0.00004 0.00008 -0.00005 -0.00001 -0.00001 -0.00006 0.00006 0.00010 -0.00015 0.00010 -0.00008 -0.00003 0.00005 -0.00007 -0.00001 -0.00011 0.00005 0.00007 0.00008 0.00005 -0.00004 0.00000 -0.00005 0.00014 -0.00009 -0.00003 -0.00006 -0.00008 0.00007 0.00005 0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00004 -0.00006 0.00010 -0.00007 -0.00008 -0.00010 0.00008 0.00008 0.00005 0.00043 0.00042 0.00039 -0.00071 -0.00072 -0.00076 -0.00105 -0.00106 -0.00109 -0.00021 -0.00023 -0.00023 0.00017 0.00015 0.00014 -0.00011 -0.00007 0.00007 -0.00009 0.00054 0.00068 0.00065 0.00052 0.00066 0.00063 0.00055 0.00069 0.00066 -0.00059 -0.00073 -0.00077 -0.00091 -0.00077 -0.00092 0.00076 0.00095 0.00073 0.00092 0.00090 0.00108 -0.00005 -0.00024 0.00010 -0.00010 -0.00027 -0.00032 -0.00041 -0.00047 -0.00005 0.00011 0.00000 0.00016 0.00012 -0.00007 -0.00002 -0.00002 0.00005 0.00006 -0.00002 -0.00012 -0.00009 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00011 0.00006 -0.00002 -0.00006 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00012 -0.00003 -0.00009 0.00006 -0.00003 -0.00017 -0.00011 -0.00001 -0.00005 0.00005 0.00002 0.00005 -0.00008 0.00003 0.00003 0.00001 0.00004 -0.00009 -0.00003 -0.00005 0.00005 -0.00013 0.00003 0.00011 -0.00001 0.00014 -0.00014 0.00000 -0.00010 0.00001 0.00010 0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00020 0.00010 0.00009 -0.00007 0.00001 0.00006 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00006 0.00010 -0.00008 0.00014 -0.00010 -0.00007 -0.00006 0.00012 0.00014 0.00023 0.00019 0.00020 0.00029 -0.00049 -0.00053 -0.00048 -0.00050 -0.00054 -0.00049 0.00019 0.00015 0.00022 0.00029 0.00025 0.00032 0.00010 0.00001 0.00009 -0.00012 0.00033 0.00024 0.00024 0.00027 0.00018 0.00019 0.00022 0.00013 0.00014 -0.00041 -0.00033 -0.00032 -0.00024 -0.00039 -0.00031 0.00042 0.00051 0.00047 0.00056 0.00053 0.00063 0.00007 -0.00002 -0.00001 -0.00010 -0.00162 -0.00151 -0.00155 -0.00144 -0.00012 0.00008 -0.00023 -0.00002 0.00009 -0.00010 -0.00005 0.00004 0.00010 0.00012 0.00010 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00004 -0.00004 0.00005 -0.00001 -0.00002 -0.00008 0.00003 -0.00002 -0.00009 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00010 0.00000 -0.00023 -0.00003 -0.00013 -0.00015 -0.00007 0.00007 -0.00011 0.00004 0.00002 -0.00001 -0.00002 0.00014 -0.00012 0.00012 -0.00004 -0.00012 0.00002 -0.00013 0.00005 -0.00024 0.00007 0.00018 0.00007 0.00019 -0.00018 0.00000 -0.00015 0.00015 0.00001 0.00000 -0.00006 -0.00010 0.00008 0.00006 0.00002 -0.00020 0.00009 0.00011 -0.00005 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00003 -0.00005 0.00014 -0.00014 0.00024 -0.00017 -0.00015 -0.00016 0.00021 0.00021 0.00027 0.00061 0.00062 0.00068 -0.00120 -0.00124 -0.00123 -0.00155 -0.00160 -0.00158 -0.00002 -0.00007 -0.00001 0.00045 0.00039 0.00046 -0.00001 -0.00006 0.00016 -0.00021 0.00087 0.00092 0.00089 0.00079 0.00084 0.00081 0.00077 0.00082 0.00079 -0.00100 -0.00107 -0.00109 -0.00116 -0.00116 -0.00123 0.00117 0.00146 0.00120 0.00148 0.00143 0.00171 0.00003 -0.00026 0.00009 -0.00020 -0.00189 -0.00184 -0.00196 -0.00191 -0.00017 0.00019 -0.00022 0.00014 3.40689 3.38941 2.60362 2.80150 2.80476 2.80250 2.79594 2.55296 2.53551 2.93837 2.09268 2.08944 2.88640 2.09117 2.09102 2.87363 2.09211 2.10284 2.58588 2.80155 2.07502 2.11115 2.08823 2.08807 2.79720 2.08514 2.07684 2.08520 1.65222 2.01674 1.92506 1.98318 1.98189 1.88072 1.85555 1.97928 1.87751 1.89830 1.90768 1.92204 1.87580 1.92542 1.91558 1.93116 1.92514 1.92152 1.84355 2.00123 1.89700 1.90302 1.92095 1.88959 1.84564 2.10872 2.08728 2.08678 2.15051 2.05357 2.07832 2.00238 1.90218 1.90820 1.88607 1.88103 1.88031 2.10018 1.98573 2.19727 2.12547 2.10696 2.05048 1.92304 1.82546 1.92183 1.94389 1.90440 1.94432 0.00919 -0.00338 0.00833 -3.10753 -1.05716 3.13513 1.04433 1.06873 -1.04295 -3.06965 -1.17959 2.99192 0.96522 -0.72704 -2.88477 1.39441 1.52198 -0.63575 -2.63977 1.16587 -0.95118 -3.00231 -1.05314 3.11300 1.06187 3.12646 -0.01218 -3.11972 -0.00306 -0.84126 -2.96608 1.28938 1.25334 -0.87148 -2.89921 -2.97291 1.18545 -0.84228 0.30500 -2.80569 2.42415 -0.68654 -1.83130 1.34119 0.21821 -2.96644 2.36310 -0.82155 -1.91055 1.18799 -0.00867 -3.10663 3.10203 0.00407 2.65843 -0.48650 -0.45265 2.68560 3.12770 0.01076 -0.01074 -3.12768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000015 0.007190 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204285e-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 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 14 14 14 4 5 13 14 6 8 11 12 13 7 15 16 9 17 18 10 19 20 10 12 21 22 23 24 13 25 26 27 1.8028 1.7937 1.3778 1.4825 1.4842 1.483 1.4795 1.351 1.3417 1.5549 1.1074 1.1057 1.5274 1.1066 1.1065 1.5206 1.1071 1.1128 1.3684 1.4825 1.0981 1.1172 1.105 1.105 1.4802 1.1034 1.099 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A48 A49 4 13 6 6 8 1 1 3 3 3 7 7 15 6 6 6 9 9 17 3 3 3 10 10 19 7 7 10 8 8 9 3 3 3 22 22 23 4 4 9 2 2 5 2 2 2 25 25 26 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 14 8 11 11 12 13 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 12 12 9 21 21 22 23 24 23 24 24 9 13 13 5 12 12 25 26 27 26 27 27 94.6594 115.5502 110.3108 113.6297 113.5616 107.7658 106.3189 113.4001 107.5793 108.7621 109.3012 110.1252 107.4766 110.3105 109.7618 110.6403 110.3051 110.1019 105.6262 114.6692 108.6876 109.0482 110.0582 108.2553 105.7432 120.8098 119.6029 119.5638 123.2236 117.6524 119.0784 114.728 108.9907 109.3376 108.0593 107.7713 107.7324 120.3429 113.7689 125.8879 121.7839 120.7184 117.4826 110.1842 104.592 110.1135 111.3764 109.1124 111.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 14 14 13 13 13 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 1 1 1 1 3 3 3 15 15 15 16 16 16 6 6 17 17 18 18 3 3 19 19 20 20 7 7 12 12 7 7 10 10 4 4 9 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 4 5 13 13 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 12 13 5 12 25 26 27 7 15 16 7 15 16 10 19 20 10 19 20 22 23 24 22 23 24 9 13 2 12 9 17 18 9 17 18 9 17 18 10 12 10 12 10 12 9 21 9 21 9 21 8 21 8 21 4 13 4 13 2 5 2 0.5294 -0.2019 0.4853 -178.0621 -60.5611 179.638 59.8452 61.2218 -59.769 -175.8939 -67.6204 171.3887 55.2639 -41.5872 -165.2138 79.9641 87.2919 -36.3346 -151.1568 66.8002 -54.4942 -172.019 -60.3663 178.3393 60.8145 179.1334 -0.6944 -178.7556 -0.1631 -48.2504 -169.9963 73.8246 71.7658 -49.9801 -166.1591 -170.3796 67.8745 -48.3045 17.5327 -160.6932 138.9564 -39.2694 -104.8594 76.9147 12.4349 -170.0478 135.3266 -47.1561 -109.5486 67.9686 -0.4983 -177.9819 177.7282 0.2446 152.4255 -27.7691 -25.8227 153.9828 179.2139 0.6057 -0.6026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.18079999999992 AuxInfo=1/0/N:11,14,10,7,8,6,9,12,13,4,5,3,2,1/CRV:3.3,7.3,8.3,9.3,10.2,11.2/rA:27SONN2N2CCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s3;s6;s3;s7;s8s9;s3;s4s9;s2s5s12;s2;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.800297 0.000000 6.817014 5.089885 0.000000 1.722077 3.575142 5.260111 0.000000 1.725282 2.383618 6.552883 2.557538 0.000000 6.329152 4.200208 1.492724 4.923845 5.848923 0.000000 4.959170 2.709530 2.552214 3.740138 4.330114 1.540816 0.000000 6.109421 5.285430 1.495826 4.433369 6.216739 2.447415 2.956336 0.000000 3.935246 2.981997 2.896419 2.463634 3.770822 2.521784 1.503091 2.497115 0.000000 4.613909 4.270401 2.536011 2.942785 4.823175 2.829516 2.496234 1.502604 1.344564 0.000000 7.202095 5.125228 1.493187 5.784279 6.761234 2.471512 3.104959 2.468587 3.488014 3.241247 0.000000 2.498124 2.464278 4.358516 1.313682 2.394847 3.860912 2.528395 3.853669 1.469575 2.451131 4.798520 0.000000 2.466038 1.353448 5.297595 2.337567 1.320536 4.563772 3.033486 5.106345 2.632824 3.820471 5.507823 1.511305 0.000000 4.477957 1.462875 6.421726 4.723654 2.782665 5.474140 4.061373 6.720733 4.444031 5.723375 6.316780 3.789661 2.388361 0.000000 6.529976 4.798402 2.106001 5.086774 6.213136 1.113454 2.184856 2.699762 2.928188 3.121813 3.403844 4.186228 5.006596 6.077636 0.000000 7.141561 4.501295 2.126619 5.856062 6.446881 1.109894 2.187022 3.406427 3.464925 3.886152 2.674623 4.698421 5.141523 5.586887 1.780693 0.000000 4.861878 2.522728 3.479182 3.867235 4.107290 2.181538 1.109138 3.863620 2.157699 3.301359 4.145520 2.709045 2.907411 3.727854 2.427465 2.603489 0.000000 5.180471 2.261617 2.984982 4.177307 4.272079 2.193266 1.112832 3.583543 2.141609 3.136479 2.989264 2.878562 2.961537 3.468336 3.092058 2.437237 1.763835 0.000000 6.659407 6.025618 2.139182 5.004957 6.862614 3.402038 3.894965 1.112409 3.318954 2.158789 2.585344 4.552413 5.810285 7.433018 3.746692 4.237224 4.877998 4.335989 0.000000 6.527428 5.981158 2.107858 4.816490 6.782203 2.819301 3.531522 1.118798 3.109733 2.142003 3.373827 4.393568 5.724453 7.430033 2.612666 3.779363 4.231007 4.357180 1.779971 0.000000 4.360985 4.871219 3.495474 2.696727 4.931335 3.911731 3.501328 2.204559 2.134279 1.091395 4.096728 2.702754 4.160224 6.283005 4.110440 4.975151 4.213652 4.082181 2.466085 2.639631 0.000000 6.478923 4.406258 2.194073 5.193232 5.971625 2.838658 2.888433 2.773942 3.089217 3.031571 1.100012 4.190225 4.768679 5.556465 3.865820 3.137847 3.962569 2.514467 2.877824 3.836709 3.808012 0.000000 7.906227 5.359191 2.127083 6.576978 7.266503 2.684212 3.448357 3.417670 4.203146 4.185282 1.101063 5.476474 5.977575 6.401009 3.642229 2.410366 4.350262 3.162462 3.626480 4.194594 5.114347 1.785514 0.000000 7.878428 6.102179 2.121352 6.408949 7.583895 3.411947 4.119189 2.732027 4.267224 3.718795 1.101827 5.561505 6.381586 7.298222 4.203039 3.647442 5.180357 4.044682 2.394460 3.569494 4.380889 1.785592 1.771820 0.000000 4.428286 2.103162 7.063792 4.898187 2.758177 5.986347 4.571775 7.301687 4.923499 6.242504 7.137302 4.119697 2.686818 1.094803 6.425772 6.124995 4.001562 4.187136 8.095693 7.894357 6.762383 6.444690 7.233020 8.146747 0.000000 5.491606 1.994600 6.328482 5.539338 3.832153 5.338433 4.105345 6.864944 4.808528 6.070275 6.113554 4.458615 3.226992 1.095138 6.012810 5.234245 3.794044 3.356682 7.580020 7.597372 6.764865 5.427045 6.011646 7.123874 1.817797 0.000000 4.430943 2.103152 6.961857 4.889940 2.767954 6.188807 4.749010 7.156571 4.901787 6.083786 6.700294 4.107769 2.685472 1.094739 6.868881 6.356771 4.590397 4.072599 7.747706 7.949123 6.514960 5.815341 6.848982 7.597633 1.803819 1.817525 0.000000 1.0946293 0.3793736 0.3013968 -10.00942 -9.96279 -9.95887 -9.92252 -9.91783 -9.91573 -9.90473 -9.90152 -9.89335 -7.75715 -5.78116 -5.77462 -5.76638 -1.01908 -0.93805 -0.83924 -0.82825 -0.74700 -0.70308 -0.68476 -0.66313 -0.63248 -0.57922 -0.57424 -0.53656 -0.52546 -0.48479 -0.46363 -0.44987 -0.44249 -0.41685 -0.40963 -0.40295 -0.39238 -0.38557 -0.37601 -0.36816 -0.34853 -0.34523 -0.33177 -0.32369 -0.31729 -0.31366 -0.30333 -0.29182 -0.27742 -0.27197 -0.24289 -0.23305 -0.20192 -0.15866 -0.08549 -0.03756 -0.02848 0.00840 0.04312 0.05101 0.07917 0.09005 0.09664 0.10879 0.12121 0.13618 0.14156 0.14672 0.14993 0.15736 0.16791 0.16992 0.17420 0.17961 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AuxInfo=1/0/N:11,14,10,7,8,6,9,12,13,4,5,3,2,1/CRV:3.3,7.3,8.3,9.3,10.2,11.2/rA:27SONN2N2CCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s3;s6;s3;s7;s8s9;s3;s4s9;s2s5s12;s2;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.870185 0.000000 6.881190 5.279697 0.000000 1.802799 3.647646 5.220342 0.000000 1.793653 2.376135 6.647090 2.644357 0.000000 6.406374 4.469644 1.484161 4.882448 5.978212 0.000000 5.109552 2.932750 2.540391 3.793637 4.480552 1.554928 0.000000 6.149294 5.430502 1.482955 4.387252 6.282158 2.435127 2.984216 0.000000 3.999938 3.053147 2.908945 2.458975 3.811854 2.529742 1.527420 2.542678 0.000000 4.635410 4.345912 2.528615 2.888643 4.847436 2.810935 2.519275 1.520636 1.368433 0.000000 7.405371 5.353399 1.479491 5.881318 6.961837 2.480300 3.108416 2.478327 3.559189 3.303099 0.000000 2.561558 2.484548 4.389336 1.350990 2.413378 3.895256 2.601537 3.893821 1.482502 2.464207 4.922026 0.000000 2.523865 1.377799 5.374588 2.372394 1.341739 4.685381 3.165884 5.153472 2.638493 3.817509 5.673584 1.480225 0.000000 4.503221 1.482469 6.675051 4.786475 2.731037 5.821093 4.325835 6.896516 4.531703 5.810373 6.616508 3.808094 2.420320 0.000000 6.468800 5.021735 2.102815 4.904597 6.242835 1.107390 2.186874 2.648556 2.866256 3.023978 3.405469 4.122014 5.042521 6.383141 0.000000 7.267157 4.844399 2.116813 5.849396 6.636753 1.105684 2.196233 3.388022 3.484404 3.879094 2.689738 4.760820 5.322991 6.046508 1.784454 0.000000 5.009038 2.740116 3.475138 3.922656 4.251715 2.192228 1.106580 3.910894 2.174995 3.335046 4.134884 2.767080 3.035065 3.993643 2.458565 2.584911 0.000000 5.446510 2.576411 2.926605 4.326880 4.536170 2.203464 1.106541 3.563107 2.172378 3.145231 2.943247 3.017405 3.201746 3.836615 3.099532 2.475378 1.763123 0.000000 6.682869 6.092754 2.115874 4.961096 6.885082 3.375775 3.880093 1.107106 3.332905 2.166290 2.558907 4.567644 5.806822 7.522239 3.702449 4.208144 4.885422 4.255171 0.000000 6.522486 6.172110 2.124757 4.721783 6.844722 2.847666 3.614404 1.112787 3.177411 2.147268 3.374332 4.433405 5.784284 7.652974 2.616181 3.783432 4.353590 4.385745 1.769890 0.000000 4.282418 4.862442 3.516022 2.562043 4.862324 3.894216 3.516301 2.251213 2.130474 1.098062 4.206752 2.654131 4.071757 6.265440 3.993688 4.972075 4.229088 4.098158 2.541614 2.636387 0.000000 6.758210 4.601784 2.195438 5.380681 6.208393 2.872604 2.905218 2.821901 3.194864 3.141286 1.117222 4.363819 4.958491 5.804455 3.885958 3.179675 3.961391 2.465234 2.865085 3.881097 3.968606 0.000000 8.132625 5.639263 2.115202 6.679653 7.503897 2.685997 3.440758 3.419525 4.266151 4.237253 1.105050 5.604279 6.180024 6.784951 3.648430 2.420235 4.314191 3.125623 3.604320 4.188589 5.211492 1.798545 0.000000 8.068388 6.303007 2.119552 6.498746 7.767775 3.420338 4.126263 2.738115 4.338744 3.781833 1.104963 5.679996 6.527842 7.564155 4.202972 3.661065 5.178344 3.997039 2.373813 3.546514 4.506907 1.795189 1.784899 0.000000 4.436945 2.131686 7.294169 4.955009 2.696891 6.299620 4.817359 7.471143 5.007250 6.327998 7.408266 4.135038 2.718698 1.103423 6.705658 6.533048 4.261523 4.523780 8.187847 8.116043 6.742787 6.675761 7.571281 8.391211 0.000000 5.550874 2.055846 6.714005 5.654562 3.802924 5.833567 4.463249 7.157878 4.979876 6.254254 6.509405 4.539083 3.295441 1.099023 6.493018 5.862030 4.146036 3.789516 7.773616 7.958288 6.844224 5.726154 6.505761 7.482180 1.819183 0.000000 4.413655 2.130820 7.218087 4.928008 2.692606 6.536024 5.019179 7.308358 4.977995 6.143069 7.046157 4.111359 2.712486 1.103455 7.145129 6.839335 4.849911 4.478408 7.812229 8.122828 6.454251 6.123603 7.303341 7.903825 1.797910 1.819465 0.000000 1.0777003 0.3627428 0.2898700 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= 169 170 170 170 170 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 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= 6555 NPrTT= 32717 LenC2= 6008 LenP2D= 19965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.49D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -987.037964241973 -986.554349954937 0.483614287037 -987.049500726357 -0.495150771420 -985.634258443066 1.415242283291 -987.199462096980 -1.565203653914 -987.283270571635 -0.083808474655 -987.342804946388 -0.059534374753 -987.348557002521 -0.005752056133 -987.350370571156 -0.001813568635 -987.350542817829 -0.000172246673 -987.350580933292 -0.000038115464 -987.350581868257 -0.000000934965 -987.350511171886 0.000070696371 -987.350511411163 -0.000000239277 -987.350511266442 0.000000144721 -987.350511540451 -0.000000274009 -987.350511570352 -0.000000029901 -987.350511571601 -0.000000001249 -987.350511571912 -0.000000000311 -987.350511571922 -0.000000000010 -987.350511571950 -0.000000000028 -987.350511572 21 9.840451278408e+02 -4.330490729813e+03 1.353503096662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.38046764e-02 1.07295081e+00 -1.74283501e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029121211 -0.027738641 -0.003418379 0.002439929 0.005408168 -0.001875824 0.005862772 0.003508523 -0.009207815 -0.018651377 -0.034332983 0.000526218 0.015697530 0.027077754 -0.000658579 -0.008722803 -0.002779441 0.008675634 -0.004525948 0.013903451 -0.000071470 -0.015464984 0.000323161 0.007805997 0.017951926 0.004553731 0.002420795 -0.013269833 -0.012497712 -0.005465796 -0.008975950 -0.002621177 0.006838030 0.005027553 0.033786050 -0.000650546 -0.027452311 -0.019610137 0.003461399 -0.005833066 0.006248227 0.000662891 0.000935685 0.000653696 -0.002804727 -0.000004293 -0.002569326 -0.001170331 -0.001806109 -0.000057694 -0.001348615 -0.002189033 -0.002744586 0.003816482 0.000802433 0.002740448 0.002928777 0.001340996 -0.000532479 -0.003741156 0.005899950 -0.002461486 -0.000624092 0.008040082 -0.000059117 -0.004572707 -0.000111979 0.002299951 0.001555741 -0.000781006 -0.001281498 -0.001749674 0.005165403 0.001052178 0.002712613 0.004949358 0.006612112 -0.000351532 0.004553867 0.001118827 -0.003693333 0.034332983 0.010289851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.362700172085 -987.362711095285 -0.000010923200 -987.362710550621 0.000000544665 -987.362711164252 -0.000000613631 -987.362711210644 -0.000000046392 -987.362711217560 -0.000000006916 -987.362711218842 -0.000000001281 -987.362711218955 -0.000000000113 -987.362711218962 -0.000000000007 -987.362711219 9 9.834666293323e+02 -4.300494834598e+03 1.338939004954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.152498 -18.820855 -14.038552 -14.035785 -13.986996 -10.012062 -9.968140 -9.959280 -9.925768 -9.923356 -9.918479 -9.909420 -9.906143 -9.897818 -7.751278 -5.775310 -5.769459 -5.760827 -1.004649 -0.910406 -0.842443 -0.814440 -0.738462 -0.695463 -0.683489 -0.654744 -0.632878 -0.581063 -0.574766 -0.540125 -0.515471 -0.483412 -0.459089 -0.441664 -0.432222 -0.419734 -0.407106 -0.401166 -0.390400 -0.382806 -0.372163 -0.365453 -0.347529 -0.345021 -0.333316 -0.325050 -0.312193 -0.308028 -0.307171 -0.293671 -0.279970 -0.272657 -0.246191 -0.230527 -0.203629 -0.157697 -0.096316 -0.056279 -0.033384 -0.015152 0.037877 0.039827 0.078212 0.092319 0.095469 0.109677 0.118688 0.133248 0.138137 0.145139 0.149764 0.154497 0.161953 0.166115 0.169786 0.177109 0.187295 0.193374 0.198498 0.202798 0.206520 0.221903 0.230302 0.237488 0.241866 0.260997 0.264370 0.278939 0.282282 0.295645 0.302950 0.312520 0.322687 0.325094 0.344732 0.356483 0.357294 0.369297 0.376332 0.388190 0.391202 0.408710 0.414193 0.429299 0.435212 0.443064 0.459223 0.465868 0.476174 0.479612 0.505776 0.507238 0.532733 0.545250 0.560006 0.576143 0.584437 0.594500 0.611660 0.633477 0.643324 0.696346 0.718754 0.748360 0.758578 0.761582 0.779419 0.806550 0.834848 0.848387 0.852021 0.885698 0.920148 0.956085 0.973980 1.007428 1.022477 1.037880 1.043364 1.051776 1.093901 1.100511 1.117175 1.125271 1.144930 1.159380 1.180946 1.197993 1.257092 1.296810 1.332866 1.365853 1.381110 1.449329 1.483733 1.733005 5.044348 5.095182 5.121912 7.253476 22.320724 22.501118 22.524337 22.563222 22.597266 22.618801 22.654899 22.675869 22.740143 31.466890 31.499944 31.525279 41.517107 191.473520 121.096292 29.116328 22.046763 22.046769 22.049851 15.954534 15.953499 15.958301 15.957576 15.955542 15.958258 15.957901 15.954855 15.956457 18.395476 17.456557 17.462167 17.475830 2.488551 1.956043 1.688020 2.143391 1.750877 1.902216 1.473275 1.894732 1.632319 1.530323 1.708477 1.654554 1.769721 1.496279 1.352338 1.578528 1.245848 1.176677 1.314916 1.286442 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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 H 1S 2S 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 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 S 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 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 H 1S|2S|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 0.74123 1.22707 0.98069 1.00552 1.14380 0.82034 1.79106 1.78975 1.80944 0.21182 0.21219 0.20912 0.60772 0.58948 0.84015 0.35137 0.32010 0.86940 1.13235 0.85934 0.94848 0.89662 1.15043 0.97778 1.29886 0.35629 0.17136 0.46822 1.15940 0.83093 0.83602 0.70376 1.18099 0.88903 0.94048 0.39309 0.03487 0.09245 1.16022 0.82981 0.90876 0.95151 0.84213 1.06308 0.86530 0.16515 0.27330 0.33075 1.16011 0.82996 0.89737 0.92385 1.04565 0.85508 0.90838 0.26934 0.17604 0.37016 1.17434 0.81418 0.72877 0.65051 0.84227 0.92780 0.85562 0.09761 0.24514 0.12271 1.17424 0.81418 0.72152 0.65831 0.88335 0.88240 0.91562 0.08097 0.14836 0.22047 1.17430 0.81418 0.73002 0.66727 0.88056 0.82587 0.94092 0.12126 0.08922 0.21050 1.17438 0.81398 0.75276 0.37837 0.87211 0.89964 0.81349 -0.13518 -0.11911 0.14692 1.17444 0.81402 0.75134 0.57525 0.90473 0.90743 0.76745 0.03305 0.16125 0.23120 1.17429 0.81435 0.73365 0.68452 0.93574 0.89190 0.84715 0.21612 0.18982 0.14288 1.17442 0.81381 0.76801 0.43753 0.92698 0.84190 0.79558 0.01240 0.03120 0.23975 1.17443 0.81391 0.78226 0.27459 0.88803 0.80821 0.82965 0.06461 -0.00248 0.19844 1.17438 0.81428 0.75306 0.68059 0.80304 0.84182 0.98031 0.10921 0.14116 0.20166 0.51547 0.25601 0.51595 0.26145 0.51037 0.26856 0.51080 0.24470 0.51227 0.26859 0.50874 0.25317 0.51071 0.24095 0.51121 0.28433 0.51338 0.26113 0.51344 0.26188 0.50940 0.24542 0.51335 0.25386 0.50938 0.24540 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 N C C C C C C C C C H H H H H H H H H H H H H 0.479755 -0.259735 -0.061018 -0.390012 -0.435932 -0.458967 -0.499405 -0.454105 0.402657 -0.320150 -0.630426 -0.041583 0.168362 -0.499527 0.228526 0.222601 0.221071 0.244498 0.219142 0.238084 0.248342 0.204461 0.225483 0.224678 0.245182 0.232794 0.245224 0.00000 -6.39192572e-02 1.05002088e+00 -2.21094083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1625 2.6689 -0.5620 2.7322 -94.9072 -84.4395 -89.1442 6.7194 2.3943 1.1497 -5.4102 5.0575 0.3528 6.7194 2.3943 1.1497 -28.0250 53.0827 4.6212 -6.9970 20.8404 -13.8403 -22.0228 10.1268 -3.4472 -2.4249 -3804.0128 -1124.3263 -276.4917 151.4816 40.8700 172.0686 -0.5114 -26.5427 -2.6248 -675.0033 -617.0033 -246.0355 -3.2034 -14.1045 48.0961 0 -987.3627112 9.125E-9 2.816E-5 -4.0223742,3.7601072,0.262267,4.9957194,1.7801403,0.854801 C01 [X(C9H13N3O1S1)] -0.0639193 1.0500209 -0.2210941 @ 0.000015336 0.000026954 0.000020221 0.000024253 0.000023330 -0.000004622 -0.000029216 0.000035242 -0.000027464 -0.000076399 0.000040915 0.000010281 -0.000026394 0.000033594 -0.000012814 0.000038756 0.000010465 -0.000024808 -0.000013621 -0.000017631 0.000021801 0.000032024 -0.000023337 0.000002995 -0.000131918 -0.000060417 -0.000008668 0.000079034 0.000020404 0.000008249 0.000036408 -0.000019829 -0.000004549 0.000080575 -0.000018571 -0.000006678 0.000047836 -0.000051395 0.000012423 0.000004661 -0.000003232 -0.000005444 -0.000009955 -0.000003778 0.000012481 -0.000005790 -0.000001181 0.000007202 -0.000003011 0.000010030 -0.000004680 0.000007712 -0.000001644 -0.000002591 0.000000137 -0.000017085 0.000001329 -0.000014041 0.000012738 0.000011401 -0.000006740 0.000007711 -0.000001660 -0.000023665 -0.000008601 0.000007707 -0.000004054 -0.000005950 -0.000008764 -0.000002735 -0.000006226 -0.000000451 -0.000010954 0.000010278 -0.000009073 0.000000242 0.000001333 -0.000003804 -0.000008479 0.000005883 0.000009982 198.18079999999992 AuxInfo=1/0/N:11,14,10,7,8,6,9,12,13,4,5,3,2,1/CRV:3.3,7.3,8.3,9.3,10.2,11.2/rA:27SONN2N2CCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s3;s6;s3;s7;s8s9;s3;s4s9;s2s5s12;s2;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000192610 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.18079999999992 0 1 AuxInfo=1/0/N:11,14,10,7,8,6,9,12,13,4,5,3,2,1/CRV:3.3,7.3,8.3,9.3,10.2,11.2/rA:27SONN2N2CCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s3;s6;s3;s7;s8s9;s3;s4s9;s2s5s12;s2;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4988.inp" -scrdir="/scratch/" chk=000192610-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 000192610 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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| 0.000241 0.000060 0.053886 0.017990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.003013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.7264833898 174 400 174 56 56 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 0 198.18079999999992 AuxInfo=1/0/N:11,14,10,7,8,6,9,12,13,4,5,3,2,1/CRV:3.3,7.3,8.3,9.3,10.2,11.2/rA:27SONN2N2CCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s3;s6;s3;s7;s8s9;s3;s4s9;s2s5s12;s2;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.870185 0.000000 6.881189 5.279697 0.000000 1.802800 3.647646 5.220342 0.000000 1.793653 2.376136 6.647090 2.644358 0.000000 6.406374 4.469644 1.484161 4.882447 5.978212 0.000000 5.109552 2.932749 2.540392 3.793638 4.480552 1.554928 0.000000 6.149295 5.430503 1.482955 4.387253 6.282159 2.435126 2.984217 0.000000 3.999938 3.053147 2.908945 2.458975 3.811854 2.529741 1.527420 2.542679 0.000000 4.635410 4.345912 2.528615 2.888642 4.847436 2.810935 2.519276 1.520636 1.368433 0.000000 7.405372 5.353399 1.479491 5.881318 6.961838 2.480299 3.108416 2.478327 3.559189 3.303099 0.000000 2.561558 2.484547 4.389336 1.350991 2.413378 3.895256 2.601536 3.893821 1.482503 2.464207 4.922026 0.000000 2.523865 1.377798 5.374588 2.372394 1.341740 4.685380 3.165883 5.153473 2.638493 3.817509 5.673584 1.480225 0.000000 4.503221 1.482469 6.675051 4.786476 2.731038 5.821092 4.325834 6.896516 4.531702 5.810373 6.616507 3.808093 2.420319 0.000000 6.468800 5.021735 2.102816 4.904598 6.242835 1.107390 2.186874 2.648557 2.866256 3.023978 3.405469 4.122014 5.042521 6.383140 0.000000 7.267157 4.844399 2.116813 5.849396 6.636754 1.105684 2.196233 3.388021 3.484404 3.879093 2.689737 4.760820 5.322991 6.046508 1.784454 0.000000 5.009038 2.740116 3.475138 3.922656 4.251716 2.192228 1.106579 3.910894 2.174994 3.335046 4.134884 2.767079 3.035064 3.993642 2.458565 2.584912 0.000000 5.446510 2.576411 2.926605 4.326880 4.536171 2.203464 1.106541 3.563108 2.172378 3.145232 2.943247 3.017405 3.201746 3.836614 3.099532 2.475378 1.763123 0.000000 6.682868 6.092754 2.115873 4.961096 6.885082 3.375774 3.880094 1.107105 3.332905 2.166290 2.558908 4.567644 5.806822 7.522238 3.702449 4.208143 4.885422 4.255172 0.000000 6.522486 6.172110 2.124757 4.721783 6.844722 2.847666 3.614405 1.112787 3.177411 2.147268 3.374332 4.433405 5.784284 7.652974 2.616181 3.783432 4.353590 4.385745 1.769889 0.000000 4.282418 4.862442 3.516022 2.562043 4.862324 3.894215 3.516301 2.251213 2.130474 1.098062 4.206752 2.654132 4.071757 6.265439 3.993689 4.972075 4.229087 4.098159 2.541613 2.636387 0.000000 6.758210 4.601784 2.195438 5.380681 6.208393 2.872604 2.905219 2.821901 3.194864 3.141286 1.117222 4.363819 4.958491 5.804455 3.885958 3.179675 3.961391 2.465235 2.865086 3.881097 3.968605 0.000000 8.132626 5.639264 2.115203 6.679654 7.503898 2.685998 3.440759 3.419525 4.266152 4.237254 1.105050 5.604279 6.180025 6.784951 3.648431 2.420235 4.314191 3.125623 3.604321 4.188590 5.211493 1.798546 0.000000 8.068388 6.303007 2.119552 6.498747 7.767776 3.420338 4.126264 2.738115 4.338744 3.781833 1.104963 5.679997 6.527843 7.564155 4.202972 3.661064 5.178344 3.997039 2.373814 3.546514 4.506907 1.795189 1.784899 0.000000 4.436946 2.131685 7.294169 4.955009 2.696892 6.299620 4.817358 7.471144 5.007250 6.327998 7.408266 4.135038 2.718697 1.103422 6.705658 6.533048 4.261523 4.523780 8.187847 8.116043 6.742787 6.675761 7.571281 8.391211 0.000000 5.550874 2.055846 6.714005 5.654562 3.802925 5.833567 4.463248 7.157878 4.979875 6.254253 6.509404 4.539083 3.295441 1.099023 6.493017 5.862030 4.146036 3.789515 7.773616 7.958288 6.844224 5.726154 6.505761 7.482179 1.819183 0.000000 4.413656 2.130820 7.218087 4.928008 2.692606 6.536024 5.019179 7.308358 4.977994 6.143069 7.046157 4.111359 2.712486 1.103455 7.145129 6.839335 4.849910 4.478408 7.812229 8.122828 6.454251 6.123603 7.303341 7.903825 1.797909 1.819465 0.000000 C9H13N3OS 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 0 198.18079999999992 AuxInfo=1/0/N:11,14,10,7,8,6,9,12,13,4,5,3,2,1/CRV:3.3,7.3,8.3,9.3,10.2,11.2/rA:27SONN2N2CCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s3;s6;s3;s7;s8s9;s3;s4s9;s2s5s12;s2;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0777003 0.3627428 0.2898700 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= 6555 NPrTT= 32717 LenC2= 6008 LenP2D= 19965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.49D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -987.063439347929 -986.556920615815 0.506518732114 -987.049821678216 -0.492901062401 -985.725883159504 1.323938518712 -987.203919148394 -1.478035988890 -987.298242035095 -0.094322886700 -987.352010660959 -0.053768625864 -987.359798970712 -0.007788309753 -987.362394648288 -0.002595677576 -987.362716630090 -0.000321981802 -987.362765754680 -0.000049124590 -987.362767694620 -0.000001939939 -987.362767512651 0.000000181969 -987.362767664789 -0.000000152138 -987.362767579925 0.000000084864 -987.362767778828 -0.000000198903 -987.362767818654 -0.000000039826 -987.362767820534 -0.000000001879 -987.362767820907 -0.000000000373 -987.362767820979 -0.000000000073 -987.362767820955 0.000000000024 -987.362767821 21 9.834663302308e+02 -4.300494391821e+03 1.338938810379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 4.53D+02 1.56D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 2.74D+02 4.31D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 1.15D+00 1.69D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 1.56D-03 1.02D-02. 54 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 8.17D-07 9.98D-05. 7 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 7.15D-11 6.97D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 5.35D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 387 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.296 -1.514 145.806 2.412 3.013 86.011 357.733 -12.395 299.821 5.666 7.736 140.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1236.400S 2017-10-18T21:42:29.000+02:00 -88.15250 -18.82087 -14.03856 -14.03579 -13.98700 -10.01207 -9.96815 -9.95928 -9.92577 -9.92336 -9.91848 -9.90941 -9.90615 -9.89782 -7.75128 -5.77531 -5.76946 -5.76083 -1.00466 -0.91041 -0.84245 -0.81445 -0.73846 -0.69547 -0.68349 -0.65475 -0.63287 -0.58107 -0.57477 -0.54013 -0.51548 -0.48342 -0.45909 -0.44167 -0.43223 -0.41973 -0.40711 -0.40117 -0.39040 -0.38281 -0.37216 -0.36545 -0.34752 -0.34502 -0.33331 -0.32505 -0.31220 -0.30803 -0.30717 -0.29367 -0.27997 -0.27266 -0.24620 -0.23053 -0.20363 -0.15769 -0.09632 -0.05629 -0.03339 -0.01516 0.03787 0.03982 0.07820 0.09231 0.09548 0.10968 0.11869 0.13325 0.13815 0.14514 0.14976 0.15449 0.16195 0.16611 0.16979 0.17711 0.18729 0.19337 0.19849 0.20280 0.20652 0.22191 0.23031 0.23748 0.24185 0.26099 0.26437 0.27893 0.28228 0.29565 0.30294 0.31252 0.32269 0.32510 0.34474 0.35647 0.35730 0.36930 0.37633 0.38815 0.39118 0.40872 0.41419 0.42929 0.43520 0.44306 0.45921 0.46585 0.47621 0.47964 0.50578 0.50722 0.53274 0.54526 0.55999 0.57614 0.58445 0.59444 0.61165 0.63347 0.64333 0.69634 0.71874 0.74832 0.75855 0.76157 0.77940 0.80656 0.83486 0.84839 0.85201 0.88571 0.92015 0.95608 0.97398 1.00744 1.02248 1.03789 1.04336 1.05180 1.09391 1.10051 1.11718 1.12527 1.14493 1.15938 1.18095 1.19798 1.25708 1.29683 1.33286 1.36586 1.38112 1.44932 1.48373 1.73298 5.04435 5.09521 5.12191 7.25348 22.32072 22.50111 22.52433 22.56322 22.59726 22.61880 22.65489 22.67587 22.74014 31.46689 31.49994 31.52528 41.51709 191.47352 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 N C C C C C C C C C H H H H H H H H H H H H H 0.479772 -0.259723 -0.061134 -0.390021 -0.435891 -0.458925 -0.499360 -0.453952 0.402508 -0.320176 -0.630413 -0.041571 0.168303 -0.499603 0.228517 0.222615 0.221074 0.244519 0.219125 0.238083 0.248346 0.204483 0.225490 0.224676 0.245199 0.232822 0.245236 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 S O N N N C C C C C C C C C 0.479772 -0.259723 -0.061134 -0.390021 -0.435891 -0.007792 -0.033766 0.003257 0.402508 -0.071830 0.024235 -0.041571 0.168303 0.223654 0.00000 -1.55225195e-01 1.03776039e+00 -2.32678394e-01 1.85295944e+02 -1.51393557e+00 1.45806270e+02 2.41200590e+00 3.01309346e+00 8.60109626e+01 -0.0029 -0.0025 0.0013 5.0330 8.8265 11.2735 32.6368 53.5912 104.1456 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 32.3604 53.4808 104.1286 120.4523 129.3753 161.9192 191.0842 196.6373 218.4140 245.2050 282.4240 289.2174 329.0836 383.5323 402.8080 435.3073 486.0936 509.9683 530.5893 541.5044 566.7232 636.4483 696.0553 718.9145 739.0641 763.6170 782.0534 825.4163 902.7468 922.9501 941.8709 962.7926 988.7578 1013.2440 1034.9682 1067.5891 1115.6668 1119.7433 1121.6905 1155.0424 1168.3290 1195.4257 1218.4909 1263.7612 1279.5782 1295.9303 1317.5344 1327.1884 1344.5991 1355.9575 1376.8553 1428.8117 1435.0947 1443.4766 1448.2390 1449.3909 1458.3703 1463.5542 1466.5387 1470.8942 1488.1855 1642.4148 2879.9911 2932.7476 2985.1305 2991.1143 2999.3714 3017.2778 3018.3854 3036.7377 3055.1378 3074.3499 3100.7314 3121.5862 3147.2647 3.5195 3.4670 3.9556 3.8333 4.5353 1.1804 3.5547 2.3436 1.1499 3.1120 5.4108 4.7729 5.9764 1.9895 2.0325 3.2367 7.6571 3.6916 7.4881 8.0137 5.1204 8.5012 10.9336 4.2722 4.9171 4.6500 2.5764 1.4706 4.9051 2.5255 3.3376 2.8626 2.4348 2.2929 2.2726 2.0027 1.2555 1.7744 1.3947 1.4341 1.3638 1.7824 2.4077 1.7091 2.0587 2.0661 1.8875 1.6408 1.4637 1.6183 2.7443 1.1435 2.2351 1.0981 1.0937 1.0678 1.1164 1.0537 1.0649 2.7356 1.0509 6.6798 1.0539 1.0684 1.0605 1.0624 1.0293 1.0798 1.0870 1.0986 1.1042 1.1008 1.1047 1.0914 1.1051 0.0022 0.0058 0.0253 0.0328 0.0447 0.0182 0.0765 0.0534 0.0323 0.1102 0.2543 0.2352 0.3813 0.1724 0.1943 0.3614 1.0660 0.5657 1.2420 1.3845 0.9689 2.0289 3.1211 1.3009 1.5824 1.5976 0.9284 0.5903 2.3552 1.2675 1.7445 1.5634 1.4024 1.3870 1.4342 1.3449 0.9208 1.3108 1.0339 1.1273 1.0968 1.5007 2.1062 1.6082 1.9859 2.0444 1.9305 1.7029 1.5591 1.7531 3.0652 1.3754 2.7121 1.3481 1.3516 1.3216 1.3990 1.3298 1.3495 3.4871 1.3712 10.6165 5.1501 5.4142 5.5681 5.6002 5.4559 5.7922 5.8350 5.9693 6.0724 6.1301 6.2578 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