Gaussian 09 GINC-KIMIK2025 CBGUSER 000247041 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,15,12,11,4,10,9,17,6,5,13,14,8,7,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s3s10;s1s9;s11s14;s12s13;s1s2;s17;s4;s4;s9;s10;s11;s12;s15;s16;s3;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9290.inp" -scrdir="/scratch/" chk=000247041.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247041 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 14 17 17 13 27 28 5 6 19 20 7 9 8 10 8 11 12 14 21 13 22 15 23 16 24 16 15 25 26 18 29 30 31 1.4012 1.3908 1.2021 1.4132 1.0088 1.0087 1.511 1.5122 1.1074 1.1069 1.4312 1.3842 1.4305 1.3804 1.4647 1.3896 1.3885 1.4045 1.0912 1.4207 1.0842 1.4023 1.0879 1.4002 1.0887 1.41 1.4006 1.0873 1.0858 1.489 1.102 1.102 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 14 13 13 27 5 5 5 6 6 19 4 4 7 4 4 8 5 5 8 6 6 7 5 5 14 6 6 13 7 7 15 8 8 16 3 3 10 1 1 9 11 11 14 12 12 13 1 1 2 17 17 17 29 29 30 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 27 28 28 6 19 20 19 20 20 7 9 9 8 10 10 8 11 11 7 12 12 14 21 21 13 22 22 15 23 23 16 24 24 10 16 16 9 15 15 14 25 25 13 26 26 2 18 18 29 30 31 30 31 31 124.6839 116.876 116.8915 112.588 102.9878 111.7898 111.8603 111.8688 112.0422 106.4275 110.1828 128.4153 121.4019 110.1232 128.4322 121.4444 108.3109 120.5321 131.157 108.3952 120.1714 131.4334 116.4846 121.9431 121.5722 117.8205 121.3598 120.8115 118.9747 120.9289 120.0963 119.2397 120.7192 120.041 119.1426 119.7505 121.0095 124.6597 111.8272 123.5113 119.0954 121.0542 119.8504 120.311 119.4821 120.1999 123.7764 106.7247 129.4989 110.659 110.6547 112.6402 107.2846 107.696 107.6915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 14 14 27 27 28 28 6 6 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 10 10 1 1 9 9 1 1 1 2 2 2 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 14 14 17 17 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 9 15 2 18 10 16 10 16 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 14 21 14 21 7 12 7 12 13 22 13 22 6 12 6 12 15 23 15 23 16 24 16 24 1 15 1 15 3 16 3 16 14 25 14 25 13 26 13 26 12 26 12 26 11 25 11 25 29 30 31 29 30 31 3.7928 -176.6819 0.0287 179.9935 -160.859 22.6938 -23.1407 160.4121 0.103 -179.9134 -120.1539 59.8297 120.6014 -59.415 -0.124 179.6934 120.0786 -60.104 -120.4975 59.3198 -0.0473 179.9663 179.9678 -0.0187 -179.9829 0.1465 -0.001 -179.8716 0.1016 -179.8532 -179.7307 0.3144 179.7332 0.7676 -0.4679 -179.4334 -0.0336 179.9144 179.9509 -0.1011 0.0495 -179.9479 -179.9334 0.0692 -0.2909 179.8115 179.7663 -0.1314 179.46 -0.0115 -0.6689 179.8596 -175.7795 0.6216 3.1921 179.5932 -0.0606 -179.988 179.9369 0.0094 0.4456 179.4865 -179.656 -0.6151 175.7592 -3.2748 -0.6203 -179.6542 -179.4889 0.4395 0.0428 179.9712 -120.4759 120.7418 0.1374 59.4862 -59.2961 -179.9005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7803 LenP2D= 25821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.80D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00593 0.00891 0.00912 0.01339 0.01513 0.01517 0.01584 0.01682 0.01709 0.01775 0.01808 0.01818 0.01964 0.01995 0.02022 0.02068 0.02072 0.02103 0.02149 0.02163 0.02165 0.02170 0.02184 0.04246 0.04873 0.07100 0.07368 0.07689 0.08522 0.09303 0.15653 0.15997 0.16000 0.16000 0.16000 0.16000 0.16012 0.16020 0.16035 0.16328 0.16485 0.22339 0.22456 0.23150 0.23558 0.24048 0.24229 0.24631 0.24744 0.25000 0.25005 0.25045 0.25942 0.30146 0.30461 0.32872 0.32929 0.33362 0.33451 0.33485 0.33848 0.34524 0.34978 0.35069 0.35139 0.35301 0.35487 0.35591 0.36201 0.38376 0.40457 0.40773 0.41069 0.42900 0.43404 0.43941 0.44884 0.45150 0.45926 0.46185 0.46667 0.47113 0.47406 0.47985 0.50757 0.61315 0.97482 RFO step: Lambda=-4.42659257D-06. 1 2 3 0.00190012 0.00000311 0.00000000 0.00009995 0.00009994 0.00009994 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.71392 2.65377 2.36403 2.63942 1.91814 1.91811 2.88390 2.88348 2.09299 2.09302 2.69934 2.65469 2.70107 2.64644 2.77904 2.67283 2.66997 2.68093 2.06047 2.69973 2.07344 2.66361 2.06954 2.66094 2.07109 2.70135 2.67473 2.06743 2.07299 2.86204 2.08625 2.08613 2.07648 2.18855 2.10839 2.10998 2.06481 1.79710 1.94961 1.94960 1.95447 1.95450 1.86085 1.91653 2.23872 2.12793 1.91601 2.25049 2.11669 1.89765 2.09049 2.29505 1.89750 2.08674 2.29895 2.04467 2.13121 2.10730 2.08182 2.11043 2.09094 2.07807 2.11401 2.09111 2.08750 2.10915 2.08653 2.10278 2.09780 2.08260 2.19170 1.96360 2.12789 2.09732 2.11904 2.06682 2.11102 2.09360 2.07857 2.18160 1.91498 2.18660 1.90543 1.90550 1.94754 1.87106 1.91604 1.91663 0.01653 -3.12805 -0.00257 3.13946 -3.14069 0.00114 -0.00023 -3.14158 0.00021 -3.14088 -2.10007 1.04203 2.10051 -1.04057 -0.00015 3.14109 2.09678 -1.04516 -2.09709 1.04415 -0.00019 -3.14128 3.14093 -0.00016 3.14049 0.00055 -0.00054 -3.14048 0.00005 3.14144 -3.14122 0.00017 -3.14152 -0.00010 -0.00032 3.14110 0.00009 -3.14127 3.14110 -0.00026 0.00050 -3.14140 -3.14046 0.00083 0.00012 -3.14147 3.14146 -0.00013 3.13926 0.00092 -0.00397 3.14088 -3.14117 0.00018 0.00059 -3.14124 -0.00013 -3.14140 -3.14142 0.00050 -0.00025 3.14108 3.14134 -0.00052 3.14145 0.00012 0.00010 -3.14123 -3.13932 0.00195 -0.00060 3.14068 -2.11567 2.12718 0.00536 1.02635 -1.01397 -3.13580 -0.00039 0.00073 -0.00029 0.00038 0.00038 0.00038 0.00001 0.00008 0.00004 0.00003 0.00015 0.00022 0.00014 0.00021 0.00015 0.00018 0.00017 0.00025 0.00010 0.00014 0.00012 0.00027 0.00009 0.00038 0.00009 -0.00021 0.00009 0.00006 0.00009 0.00012 0.00005 0.00006 0.00001 -0.00041 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00014 -0.00014 0.00000 0.00007 -0.00007 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00016 -0.00007 -0.00009 0.00001 0.00004 -0.00005 0.00006 0.00000 -0.00007 0.00001 0.00004 -0.00005 -0.00017 0.00005 0.00012 -0.00047 0.00055 -0.00008 -0.00003 0.00000 0.00003 -0.00007 -0.00001 0.00008 -0.00017 -0.00001 0.00018 0.00007 0.00006 0.00000 -0.00003 -0.00006 -0.00005 -0.00007 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00034 0.00063 -0.00052 0.00139 0.00074 0.00075 -0.00004 0.00001 0.00008 0.00008 0.00027 0.00010 0.00028 0.00012 0.00017 0.00007 0.00004 0.00035 0.00009 0.00022 0.00007 0.00028 0.00012 0.00043 0.00013 -0.00022 0.00012 0.00004 0.00007 -0.00007 0.00009 0.00008 0.00014 0.00083 -0.00051 -0.00052 -0.00121 0.00000 0.00005 0.00016 -0.00001 0.00007 -0.00026 0.00010 0.00019 -0.00029 0.00005 0.00005 -0.00010 -0.00010 0.00010 -0.00001 -0.00005 0.00004 0.00001 0.00032 -0.00037 0.00005 0.00001 0.00009 -0.00010 0.00010 0.00005 -0.00014 0.00000 0.00005 -0.00005 -0.00029 0.00016 0.00013 -0.00023 0.00040 -0.00017 -0.00005 -0.00007 0.00013 -0.00007 -0.00009 0.00017 0.00025 -0.00053 0.00041 0.00043 0.00038 0.00011 0.00004 -0.00047 -0.00048 -0.00014 -0.00012 -0.00004 -0.00021 0.00251 0.00292 -0.00313 -0.00273 -0.00003 0.00002 -0.00005 0.00001 0.00013 0.00019 0.00004 0.00007 0.00010 0.00012 -0.00018 -0.00016 0.00001 0.00011 -0.00004 0.00006 -0.00003 -0.00004 0.00002 0.00002 -0.00004 -0.00013 -0.00006 -0.00015 0.00010 -0.00010 0.00013 -0.00007 0.00002 0.00012 -0.00010 0.00000 -0.00005 -0.00004 0.00008 0.00009 0.00011 0.00011 0.00000 0.00000 -0.00009 -0.00013 -0.00009 -0.00012 0.00032 -0.00007 0.00052 0.00013 -0.00005 -0.00001 -0.00006 -0.00002 -0.00006 0.00021 -0.00006 0.00021 -0.00036 -0.00062 0.00004 -0.00022 0.00012 0.00008 0.00014 0.00010 0.00032 -0.00019 0.00009 0.00015 -0.00036 -0.00008 -0.00065 0.00126 -0.00010 -0.00021 0.00022 0.00019 -0.00009 0.00016 0.00006 0.00002 0.00012 0.00028 0.00015 0.00020 0.00029 0.00016 0.00022 0.00036 0.00012 0.00004 0.00022 0.00032 0.00014 0.00045 0.00011 -0.00049 -0.00002 0.00011 0.00015 0.00018 0.00008 0.00010 -0.00004 -0.00121 0.00000 -0.00015 0.00016 0.00018 0.00005 0.00002 0.00006 -0.00001 -0.00028 -0.00012 0.00047 -0.00035 -0.00006 0.00024 -0.00018 0.00012 -0.00003 -0.00009 -0.00011 0.00005 0.00006 0.00049 -0.00013 -0.00036 -0.00008 0.00027 -0.00019 0.00025 0.00004 -0.00029 0.00008 0.00022 -0.00030 -0.00057 0.00009 0.00048 -0.00113 0.00146 -0.00033 -0.00004 -0.00006 0.00010 -0.00035 -0.00008 0.00043 -0.00036 -0.00004 0.00040 0.00019 0.00023 -0.00027 0.00010 -0.00015 -0.00010 -0.00397 -0.00337 0.00071 0.00086 -0.00233 -0.00330 0.00302 0.00206 0.00028 0.00013 0.00008 -0.00007 0.00039 0.00024 -0.00031 0.00000 -0.00011 0.00020 -0.00044 -0.00013 -0.00016 -0.00014 -0.00002 0.00000 0.00013 -0.00023 -0.00003 -0.00040 0.00023 0.00019 -0.00006 -0.00009 -0.00030 -0.00052 0.00005 -0.00017 -0.00004 0.00000 -0.00007 -0.00002 -0.00003 -0.00004 -0.00001 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-0.00015 0.00014 -0.00062 -0.00058 -0.00411 -0.00348 0.00067 0.00066 0.00018 -0.00038 -0.00012 -0.00068 0.00025 0.00016 0.00004 -0.00006 0.00053 0.00043 -0.00027 0.00007 -0.00001 0.00032 -0.00062 -0.00029 -0.00015 -0.00003 -0.00006 0.00006 0.00010 -0.00027 -0.00001 -0.00037 0.00019 0.00007 -0.00012 -0.00024 -0.00020 -0.00062 0.00018 -0.00024 -0.00002 0.00012 -0.00017 -0.00002 -0.00008 -0.00008 0.00007 0.00008 0.00019 0.00010 0.00003 -0.00006 0.00067 -0.00002 0.00103 0.00034 -0.00062 -0.00006 -0.00020 0.00035 0.00005 -0.00017 0.00005 -0.00018 -0.00007 0.00049 0.00001 0.00058 0.00057 0.00000 0.00001 -0.00055 -0.00060 -0.00038 0.00000 0.00022 0.00079 -0.00009 0.00033 0.00077 -0.00010 0.00032 2.71294 2.65567 2.36341 2.64060 1.91910 1.91905 2.88377 2.88364 2.09312 2.09313 2.69973 2.65508 2.70150 2.64676 2.77950 2.67306 2.67024 2.68164 2.06067 2.69999 2.07374 2.66421 2.06979 2.66183 2.07133 2.70063 2.67483 2.06758 2.07322 2.86216 2.08642 2.08630 2.07657 2.18817 2.10863 2.11006 2.06450 1.79727 1.94972 1.94978 1.95453 1.95457 1.86032 1.91650 2.23939 2.12729 1.91600 2.25077 2.11641 1.89767 2.09056 2.29496 1.89733 2.08683 2.29903 2.04549 2.13071 2.10699 2.08174 2.11079 2.09065 2.07842 2.11410 2.09067 2.08758 2.10942 2.08618 2.10192 2.09806 2.08321 2.19034 1.96546 2.12739 2.09723 2.11891 2.06705 2.11060 2.09342 2.07916 2.18145 1.91436 2.18737 1.90605 1.90611 1.94738 1.87120 1.91542 1.91605 0.01242 -3.13154 -0.00190 3.14011 -3.14051 0.00076 -0.00034 3.14093 0.00046 -3.14072 -2.10004 1.04197 2.10104 -1.04014 -0.00042 3.14116 2.09677 -1.04484 -2.09771 1.04387 -0.00034 -3.14131 3.14087 -0.00010 3.14058 0.00028 -0.00055 -3.14085 0.00024 3.14151 -3.14134 -0.00007 3.14147 -0.00072 -0.00014 3.14086 0.00006 -3.14115 3.14093 -0.00028 0.00042 -3.14148 -3.14038 0.00090 0.00030 -3.14137 3.14149 -0.00019 3.13992 0.00090 -0.00294 3.14122 3.14140 0.00012 0.00039 -3.14089 -0.00008 -3.14157 -3.14137 0.00032 -0.00033 3.14157 3.14135 0.00006 -3.14116 0.00013 0.00011 3.14140 -3.13993 0.00157 -0.00060 3.14090 -2.11489 2.12710 0.00569 1.02713 -1.01407 -3.13548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000727 0.000130 0.009694 0.001899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.736392e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 14 17 17 13 27 28 5 6 19 20 7 9 8 10 8 11 12 14 21 13 22 15 23 16 24 16 15 25 26 18 29 30 31 1.4361 1.4043 1.251 1.3967 1.015 1.015 1.5261 1.5259 1.1076 1.1076 1.4284 1.4048 1.4293 1.4004 1.4706 1.4144 1.4129 1.4187 1.0904 1.4286 1.0972 1.4095 1.0952 1.4081 1.096 1.4295 1.4154 1.094 1.097 1.5145 1.104 1.1039 1.0988 -DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 13 13 27 5 5 5 6 6 19 4 4 7 4 4 8 5 5 8 6 6 7 5 5 14 6 6 13 7 7 15 8 8 16 3 3 10 1 1 9 11 11 14 12 12 13 1 1 2 17 17 17 29 29 30 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 27 28 28 6 19 20 19 20 20 7 9 9 8 10 10 8 11 11 7 12 12 14 21 21 13 22 22 15 23 23 16 24 24 10 16 16 9 15 15 14 25 25 13 26 26 2 18 18 29 30 31 30 31 31 125.3946 120.802 120.8932 118.3047 102.966 111.7047 111.704 111.9832 111.9846 106.6191 109.8089 128.2695 121.9216 109.7793 128.9434 121.2773 108.7271 119.776 131.4969 108.7187 119.5613 131.72 117.1512 122.1091 120.7396 119.2794 120.9188 119.8018 119.0646 121.1238 119.8115 119.605 120.8455 119.5496 120.4803 120.1952 119.3245 125.5751 112.5058 121.9189 120.1675 121.4123 118.4201 120.9526 119.9543 119.0931 124.9966 109.7204 125.2831 109.1729 109.1772 111.5856 107.2039 109.7808 109.8149 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 14 14 27 27 28 28 6 6 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 10 10 1 1 9 9 1 1 1 2 2 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 14 14 17 17 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 9 15 2 18 10 16 10 16 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 14 21 14 21 7 12 7 12 13 22 13 22 6 12 6 12 15 23 15 23 16 24 16 24 1 15 1 15 3 16 3 16 14 25 14 25 13 26 13 26 12 26 12 26 11 25 11 25 29 30 31 29 30 0.9472 -179.2241 -0.1471 179.8777 -179.9483 0.0655 -0.0131 180.0008 0.0119 -179.9589 -120.3253 59.704 120.3504 -59.6204 -0.0088 179.971 120.1369 -59.8833 -120.1543 59.8255 -0.0108 -179.9819 179.9622 -0.009 179.9366 0.0315 -0.031 -179.9361 0.0028 179.9912 -179.9788 0.0096 180.0041 -0.0057 -0.0182 179.972 0.005 -179.9815 179.9715 -0.0149 0.0286 -179.9891 -179.9349 0.0474 0.0068 -179.9928 179.9921 -0.0075 179.8662 0.0527 -0.2273 179.9592 180.0242 0.0105 0.0339 -179.9798 -0.0077 -179.9889 -179.9902 0.0286 -0.0144 179.9706 179.9853 -0.0298 -180.0079 0.007 0.0057 180.0206 -179.8701 0.1117 -0.0343 179.9475 -121.2191 121.8787 0.3069 58.8057 -58.0965 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,16,15,12,11,4,10,9,17,6,5,13,14,8,7,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s3s10;s1s9;s11s14;s12s13;s1s2;s17;s4;s4;s9;s10;s11;s12;s15;s16;s3;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288740 0.000000 9.662538 10.043234 0.000000 5.076910 5.027270 5.043415 0.000000 3.696520 4.132778 6.041188 1.510955 0.000000 6.039707 6.374903 3.687816 1.512244 2.365779 0.000000 4.149885 5.193450 5.641764 2.413184 1.431189 2.348222 0.000000 5.598624 6.446170 4.201439 2.412825 2.347527 1.430504 1.464715 0.000000 2.484846 2.781883 7.412790 2.607339 1.384229 3.727354 2.455369 3.666202 0.000000 7.412026 7.622179 2.443597 2.605330 3.723532 1.380449 3.663274 2.452001 5.058827 0.000000 3.627558 5.233822 6.767121 3.729038 2.449445 3.713474 1.389554 2.599080 2.858388 4.980674 0.000000 6.704877 7.758692 3.723581 3.725739 3.712879 2.443507 2.600942 1.388480 4.984576 2.848576 3.298045 0.000000 8.280122 8.769815 1.413224 3.854897 4.702689 2.398896 4.232584 2.790006 6.084637 1.420718 5.362345 2.437444 0.000000 1.401237 2.860589 8.270241 3.828488 2.371214 4.672327 2.756500 4.199013 1.404483 6.050672 2.416219 5.331712 6.883271 0.000000 2.320430 4.223740 8.025139 4.290535 2.795947 4.700415 2.405249 3.824270 2.471068 6.050896 1.402311 4.677814 6.614032 1.400560 0.000000 7.974710 8.827025 2.441864 4.287653 4.699090 2.791414 3.825409 2.405743 6.053668 2.463810 4.676307 1.400167 1.409952 6.581602 6.037346 0.000000 1.390821 1.202075 10.404435 5.526551 4.366229 6.719474 5.149560 6.531913 2.992402 8.044777 4.869617 7.749600 9.067312 2.473025 3.651025 8.937301 0.000000 2.311608 2.437049 11.823371 7.000289 5.784850 8.149430 6.427412 7.855449 4.433345 9.491598 5.928972 9.003637 10.467279 3.673506 4.581715 10.249532 1.489030 0.000000 5.392700 5.080458 5.328448 1.107429 2.179823 2.181943 3.175819 3.175761 2.975397 2.976874 4.421378 4.417791 4.282978 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85934 0.94777 0.87460 1.04079 1.19031 1.23059 0.20983 0.32670 0.46671 1.13243 0.85925 0.97309 0.83241 1.28892 1.10787 1.02395 0.38585 0.23943 0.35752 1.15916 0.83121 0.82487 0.78043 0.94975 0.98750 1.18976 0.19388 0.18961 0.54395 1.17418 0.81412 0.72067 0.68534 0.86820 0.91534 0.92985 0.19120 0.16181 0.24521 1.17436 0.81367 0.75258 0.42797 0.93122 0.89653 0.76952 -0.12841 -0.17162 0.20493 1.17437 0.81371 0.75586 0.40267 0.92644 0.90427 0.76325 -0.10585 -0.16042 0.19192 1.17432 0.81370 0.75429 0.44320 0.91723 0.92241 0.78640 -0.05228 -0.15383 0.20493 1.17427 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0.25323 0.50543 0.20734 0.50563 0.20619 0.50389 0.24924 0.50389 0.24954 0.50514 0.22860 1.9423 -0.6261 -0.8533 2.2119 -70.3582 -97.9185 -108.3199 6.9378 -9.3144 -2.4970 21.8407 -5.7197 -16.1210 6.9378 -9.3144 -2.4970 50.5387 -37.1317 -7.0111 42.4601 -21.0237 -42.6668 -14.3904 -1.0582 3.7277 -17.9094 -5412.3885 -898.2551 -159.0361 184.5305 -306.0838 220.1392 58.1631 37.3723 77.1897 -1371.9562 -1295.9507 -188.7656 -15.2036 -18.7661 41.7035 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 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,16,15,12,11,4,10,9,17,6,5,13,14,8,7,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s3s10;s1s9;s11s14;s12s13;s1s2;s17;s4;s4;s9;s10;s11;s12;s15;s16;s3;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356314 0.000000 9.795762 10.230821 0.000000 5.162642 5.165794 5.089800 0.000000 3.772225 4.272147 6.096395 1.526094 0.000000 6.138936 6.531028 3.720953 1.525869 2.387927 0.000000 4.236155 5.338642 5.685341 2.418027 1.428430 2.356875 0.000000 5.691225 6.597845 4.237978 2.418137 2.356262 1.429343 1.470605 0.000000 2.538861 2.901250 7.488222 2.637816 1.404801 3.769228 2.477087 3.697331 0.000000 7.531914 7.798195 2.452781 2.641170 3.767258 1.400435 3.689850 2.466320 5.122594 0.000000 3.691387 5.365027 6.833415 3.755787 2.459193 3.746966 1.414402 2.630509 2.873856 5.030617 0.000000 6.819516 7.935572 3.740200 3.753049 3.745596 2.456000 2.631435 1.412888 5.039456 2.853657 3.348027 0.000000 8.425955 8.969720 1.396719 3.907903 4.768576 2.441146 4.290479 2.841330 6.170685 1.428636 5.443461 2.469166 0.000000 1.436144 2.957219 8.367908 3.877952 2.409374 4.735727 2.807945 4.256785 1.418686 6.134364 2.448524 5.412274 6.993964 0.000000 2.371087 4.336634 8.096880 4.319189 2.808527 4.738481 2.433984 3.858990 2.477781 6.107276 1.409520 4.733922 6.700173 1.415408 0.000000 8.098235 9.011623 2.450029 4.324055 4.742411 2.813755 3.862929 2.438179 6.118298 2.466744 4.734306 1.408109 1.429492 6.670697 6.101240 0.000000 1.404316 1.250991 10.562329 5.639550 4.468897 6.844141 5.254697 6.645374 3.074950 8.191783 4.951005 7.884837 9.236234 2.524063 3.715557 9.083056 0.000000 2.387728 2.459176 12.021414 7.145144 5.926570 8.312553 6.584375 8.017310 4.552381 9.674802 6.071259 9.191265 10.678437 3.780003 4.715174 10.443891 1.514529 0.000000 5.472961 5.189611 5.391271 1.107561 2.192221 2.195499 3.180690 3.182371 3.000438 3.012476 4.446588 4.446110 4.334292 4.302320 4.890068 4.898838 5.790401 7.289573 0.000000 5.472883 5.178966 5.391121 1.107579 2.192226 2.195531 3.180861 3.182513 2.999960 3.012183 4.446576 4.446162 4.334112 4.301491 4.889605 4.898815 5.785501 7.286835 1.776266 0.000000 2.820982 2.223830 8.011542 2.942402 2.188760 4.325548 3.473922 4.543346 1.090354 5.575153 3.964114 5.933640 6.766692 2.186976 3.463457 6.899934 2.822935 4.333308 3.055640 3.054437 0.000000 8.066603 8.024970 2.694203 2.933588 4.315985 2.178112 4.533322 3.464423 5.563633 1.097219 5.924298 3.950866 2.191579 6.725346 6.885380 3.461743 8.568753 10.076937 3.054569 3.053918 5.821632 0.000000 4.543856 6.390732 6.901934 4.608779 3.460654 4.290447 2.191164 2.959413 3.968958 5.423792 1.095152 3.198164 5.558177 3.439415 2.172773 4.598875 5.875933 6.873750 5.319009 5.319133 5.059162 6.415479 0.000000 6.861105 8.265661 4.617297 4.605298 4.287261 3.457349 2.957651 2.187536 5.433193 3.949583 3.194001 1.095976 3.457250 5.527369 4.597062 2.169361 8.049641 9.248221 5.317223 5.317281 6.423123 5.046774 2.692537 0.000000 2.512413 4.785366 9.019048 5.413078 3.901810 5.780166 3.438145 4.797640 3.450897 7.127995 2.188857 5.504224 7.626695 2.162005 1.094037 6.903961 3.913831 4.586870 5.966415 5.966000 4.342449 7.942616 2.524232 5.183786 0.000000 8.993699 10.031487 2.676925 5.419962 5.777140 3.910668 4.788495 3.433711 7.131007 3.456511 5.483921 2.174549 2.184433 7.583208 6.884949 1.096979 10.041250 11.363065 5.979905 5.980002 7.951494 4.362828 5.160070 2.496351 7.594144 0.000000 10.492682 11.073085 1.015035 5.979076 6.870599 4.542273 6.300916 4.830639 8.273979 3.376177 7.331899 4.061469 2.105486 9.057123 8.657531 2.660426 11.335578 12.768798 6.317509 6.317171 8.865882 3.706390 7.258055 4.764431 9.517449 2.452389 0.000000 10.194944 10.406402 1.015021 5.244672 6.433964 4.056178 6.231357 4.844468 7.785775 2.666970 7.474303 4.569119 2.106394 8.789699 8.665041 3.374970 10.849728 12.337983 5.422458 5.422226 8.185118 2.475560 7.654009 5.516391 9.637984 3.689542 1.742872 0.000000 3.129040 2.790256 12.547898 7.629972 6.484459 8.843809 7.205367 8.613358 5.109104 10.183096 6.746608 9.808368 11.222990 4.449237 5.417645 11.036147 2.147291 1.103996 7.829218 7.620240 4.785506 10.536450 7.559552 9.894165 5.307744 11.968678 13.314610 12.830080 0.000000 3.133353 2.786265 12.549292 7.625226 6.483659 8.843457 7.210964 8.618207 5.106008 10.181996 6.757840 9.816363 11.225261 4.454174 5.429918 11.042494 2.147299 1.103932 7.617311 7.817110 4.775318 10.532186 7.574183 9.905616 5.325183 11.976823 13.317976 12.828986 1.777192 0.000000 2.411401 3.339231 12.204787 7.523577 6.175458 8.548987 6.605439 8.071806 4.885852 9.939954 5.871024 9.135756 10.831428 3.837593 4.465001 10.452579 2.173868 1.098824 7.751187 7.753203 4.899816 10.446764 6.537100 9.062054 4.090279 11.306717 12.889435 12.604444 1.802027 1.802351 0.000000 1.5511829 0.1705912 0.1539880 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7754 LenP2D= 25587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.79D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.264702047087 -783.286356568069 -0.021654520982 -783.465873735004 -0.179517166934 -782.998646378788 0.467227356216 -783.555764965813 -0.557118587025 -783.595088856347 -0.039323890534 -783.597828291144 -0.002739434797 -783.597917623819 -0.000089332675 -783.597930450718 -0.000012826898 -783.597934351250 -0.000003900532 -783.597980188134 -0.000045836884 -783.597980352052 -0.000000163918 -783.597980332568 0.000000019485 -783.597980438020 -0.000000105453 -783.597980440977 -0.000000002957 -783.597980441094 -0.000000000117 -783.597980441099 -0.000000000004 -783.597980441097 0.000000000001 -783.597980441 18 7.806278984649e+02 -4.193525569991e+03 1.445966036751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.64158147e-01 -2.46330209e-01 -3.35729288e-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 28 29 30 31 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006755621 -0.011785456 0.002993394 0.016665270 0.069698098 -0.017133341 -0.007463576 -0.003895596 -0.005088307 -0.000417825 0.005374423 -0.000756795 0.009751801 -0.006617777 0.001011648 -0.009887816 -0.003512751 -0.000127022 0.010308410 0.015848242 -0.002923320 -0.011557289 0.012117313 -0.001548106 -0.002382637 0.010729154 -0.001535360 0.006217209 -0.005296876 0.001215760 -0.004944856 -0.012055772 0.002167725 0.004378132 -0.010148418 0.000919311 0.016474388 0.010464858 0.002146551 -0.004213052 -0.002971554 0.000460145 0.007529342 -0.005326662 0.000862749 -0.001353261 -0.003683744 0.000998639 -0.019532343 -0.057566482 0.014178193 -0.021828456 -0.003945103 0.001639545 -0.000141691 0.000373717 0.000109478 -0.000137086 0.000401719 -0.000455731 0.000728174 -0.002054747 0.000303950 0.003060585 0.007640458 -0.001220407 0.001555791 -0.004907432 0.000812776 -0.000368355 -0.005000563 0.000753780 -0.004127670 -0.001638055 0.000416570 0.006431317 -0.003682773 0.000736810 0.007777687 -0.009312318 0.002535494 0.001413481 0.012268619 -0.001331827 -0.000460474 0.002785526 -0.001568572 -0.000432630 0.003209230 0.000126939 0.003713052 0.002490722 -0.000700671 0.069698098 0.011637243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -783.609664141378 -783.610132533808 -0.000468392430 -783.610125161128 0.000007372681 -783.610135816888 -0.000010655760 -783.610190851313 -0.000055034425 -783.610189381320 0.000001469993 -783.610191297489 -0.000001916170 -783.610191315459 -0.000000017969 -783.610191353106 -0.000000037647 -783.610191355994 -0.000000002888 -783.610191356065 -0.000000000071 -783.610191356053 0.000000000012 -783.610191356070 -0.000000000017 -783.610191356 13 7.797630661976e+02 -4.161990559859e+03 1.430773939197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814702 -18.760527 -14.009285 -10.034609 -9.964030 -9.950757 -9.908304 -9.907613 -9.906953 -9.905118 -9.904280 -9.903700 -9.902940 -9.901550 -9.899982 -9.897974 -9.896972 -9.896350 -1.011010 -0.939177 -0.841199 -0.800330 -0.760024 -0.720673 -0.697499 -0.678637 -0.671331 -0.639185 -0.622792 -0.587985 -0.547789 -0.535922 -0.525691 -0.496857 -0.475378 -0.462471 -0.446018 -0.437121 -0.427199 -0.419686 -0.399557 -0.395182 -0.390459 -0.384279 -0.375988 -0.368709 -0.359344 -0.358668 -0.356269 -0.344170 -0.334361 -0.319364 -0.318562 -0.304081 -0.293988 -0.292451 -0.287908 -0.266092 -0.225090 -0.222891 -0.214346 -0.212609 -0.160487 -0.059539 -0.040622 -0.031161 -0.023275 0.018552 0.055471 0.062315 0.086894 0.089699 0.100438 0.102531 0.113435 0.124529 0.132095 0.133137 0.139911 0.144560 0.150019 0.157524 0.164362 0.167425 0.173834 0.187594 0.195691 0.196795 0.217048 0.217973 0.224937 0.235923 0.243757 0.247190 0.256350 0.261128 0.262494 0.270828 0.279016 0.281468 0.297514 0.299902 0.300765 0.310419 0.311516 0.327531 0.339173 0.340082 0.350044 0.355416 0.356972 0.363897 0.371389 0.386904 0.388108 0.390077 0.395552 0.404223 0.408452 0.411092 0.414419 0.416084 0.429198 0.435680 0.450725 0.457462 0.458220 0.459053 0.471847 0.497781 0.501681 0.522922 0.531121 0.539228 0.542107 0.549457 0.565410 0.569388 0.592723 0.603600 0.615325 0.625862 0.653436 0.666611 0.667237 0.724079 0.724483 0.731972 0.732987 0.750465 0.766981 0.784433 0.804356 0.829126 0.846219 0.857042 0.863441 0.900664 0.909517 0.935980 0.944835 0.953349 0.963327 0.977780 0.993452 1.015516 1.028950 1.046932 1.053055 1.082345 1.105569 1.129725 1.149228 1.156587 1.175099 1.188970 1.201124 1.219970 1.241764 1.254901 1.334983 1.384984 1.404323 1.437716 1.453621 1.483736 1.655295 1.714981 22.274400 22.369510 22.451615 22.531490 22.587100 22.592333 22.609138 22.632076 22.654908 22.683351 22.729087 22.742978 22.756868 22.800511 22.831109 31.493246 41.510449 41.524835 29.115011 29.116998 22.047056 15.958664 15.957331 15.957916 15.952866 15.953337 15.954987 15.952214 15.955604 15.954420 15.954921 15.954758 15.952881 15.955224 15.953778 15.952263 2.515796 2.808539 1.842062 1.490440 1.574263 1.582890 1.577177 1.603003 1.628918 1.733113 1.551026 1.681421 1.548744 1.532755 1.550454 1.515659 1.365330 1.176042 1.564400 1.660520 1.610900 1.305975 1.715256 0.899388 1.364619 1.280767 1.459980 1.371026 1.306756 1.381132 1.312788 1.790455 1.055201 1.596847 1.292705 2.099723 1.510089 1.591089 1.538317 1.517839 2.432542 1.159942 1.171783 1.499483 1.514150 1.858287 1.360959 1.917946 1.470416 1.707029 1.320724 2.175179 1.657153 1.181997 1.176928 1.186337 1.259118 1.472065 1.247747 1.038365 1.088373 1.858064 1.697863 1.439954 1.457903 1.360120 1.071006 1.537302 1.271951 1.438748 1.176362 1.815135 1.695440 1.299392 1.322748 1.200703 1.377119 1.547055 1.195510 1.516530 1.253942 1.287522 1.670057 2.004741 1.253627 1.236978 1.624817 1.423979 1.409204 1.719472 1.734692 1.595323 1.395219 1.941496 1.951473 2.168508 1.552480 2.060354 1.951030 1.403574 2.415913 1.401130 2.472598 2.065277 2.115144 2.015232 2.464397 1.599595 2.670597 1.582092 2.355911 1.520684 3.163972 1.556201 2.054271 2.162312 1.699575 2.133472 2.268415 1.670034 2.449579 2.424577 2.941123 2.204181 3.113848 2.438182 3.196616 2.347758 2.525929 2.590116 2.438098 2.194466 2.557073 2.438734 2.710106 2.462857 2.735370 2.525160 2.845977 2.741096 3.113596 2.967751 2.912156 2.878131 2.839816 2.948639 2.918520 2.941874 2.906552 2.859425 2.544331 2.805366 2.604294 2.832472 2.607870 2.689050 2.857421 2.803501 2.766090 2.855826 3.064093 2.880649 2.901410 3.059990 3.020793 3.217575 2.998584 3.027524 4.947215 5.330105 57.411102 57.405437 57.407098 57.411642 57.408803 57.399600 57.387242 57.411822 57.412273 57.394318 57.391932 57.393880 57.405277 57.387307 57.383129 80.071190 105.850550 105.842103 7.797630661976D+02 PT1601.200S 2018-01-29T01:18:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.278933 -0.200723 -0.650110 -0.705941 0.329254 0.333792 0.189632 0.179510 -0.545050 -0.625838 -0.392244 -0.392516 0.443159 0.346968 -0.432183 -0.428304 0.259417 -0.783232 0.245573 0.244284 0.314042 0.245304 0.244777 0.239695 0.257483 0.227074 0.287231 0.288177 0.246870 0.246566 0.266266 0.00000 -9.95076 -9.90830 -9.90761 -9.90695 -9.90512 -9.90428 -9.90370 -9.90294 -9.90155 -9.89998 -9.89797 -9.89697 -9.89635 -1.01101 -0.93918 -0.84120 -0.80033 -0.76002 -0.72067 -0.69750 -0.67864 -0.67133 -0.63918 -0.62279 -0.58799 -0.54779 -0.53592 -0.52569 -0.49686 -0.47538 -0.46247 -0.44602 -0.43712 -0.42720 -0.41969 -0.39956 -0.39518 -0.39046 -0.38428 -0.37599 -0.36871 -0.35934 -0.35867 -0.35627 -0.34417 -0.33436 -0.31936 -0.31856 -0.30408 -0.29399 -0.29245 -0.28791 -0.26609 -0.22509 -0.22289 -0.21435 -0.21261 -0.16049 -0.05954 -0.04062 -0.03116 -0.02327 0.01855 0.05547 0.06231 0.08689 0.08970 0.10044 0.10253 0.11344 0.12453 0.13210 0.13314 0.13991 0.14456 0.15002 0.15752 0.16436 0.16743 0.17383 0.18759 0.19569 0.19680 0.21705 0.21797 0.22494 0.23592 0.24376 0.24719 0.25635 0.26113 0.26249 0.27083 0.27902 0.28147 0.29751 0.29990 0.30077 0.31042 0.31152 0.32753 0.33917 0.34008 0.35004 0.35542 0.35697 0.36390 0.37139 0.38690 0.38811 0.39008 0.39555 0.40422 0.40845 0.41109 0.41442 0.41608 0.42920 0.43568 0.45073 0.45746 0.45822 0.45905 0.47185 0.49778 0.50168 0.52292 0.53112 0.53923 0.54211 0.54946 0.56541 0.56939 0.59272 0.60360 0.61533 0.62586 0.65344 0.66661 0.66724 0.72408 0.72448 0.73197 0.73299 0.75046 0.76698 0.78443 0.80436 0.82913 0.84622 0.85704 0.86344 0.90066 0.90952 0.93598 0.94483 0.95335 0.96333 0.97778 0.99345 1.01552 1.02895 1.04693 1.05306 1.08234 1.10557 1.12973 1.14923 1.15659 1.17510 1.18897 1.20112 1.21997 1.24176 1.25490 1.33498 1.38498 1.40432 1.43772 1.45362 1.48374 1.65529 1.71498 22.27440 22.36951 22.45161 22.53149 22.58710 22.59233 22.60914 22.63208 22.65491 22.68335 22.72909 22.74298 22.75687 22.80051 22.83111 31.49325 41.51045 41.52484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85932 0.94968 0.88498 1.02480 1.17953 1.23093 0.22320 0.33217 0.47022 1.13253 0.85918 0.97588 0.85810 1.29247 1.06975 1.01709 0.40859 0.24796 0.37436 1.15902 0.83142 0.80989 0.75728 0.95055 0.98589 1.21974 0.19730 0.23266 0.56133 1.17421 0.81413 0.72030 0.69193 0.85851 0.91203 0.93009 0.19090 0.16412 0.24294 1.17438 0.81371 0.75095 0.45187 0.92035 0.89334 0.77018 -0.12125 -0.15926 0.20744 1.17440 0.81374 0.75411 0.42773 0.91737 0.90090 0.76159 -0.10456 -0.15816 0.19329 1.17435 0.81372 0.75335 0.46368 0.91236 0.91701 0.78130 -0.06127 -0.15863 0.20542 1.17429 0.81378 0.74755 0.45271 0.90513 0.90858 0.81474 -0.06559 -0.15479 0.21640 1.17430 0.81394 0.74283 0.60468 0.92000 0.94033 0.78365 0.07514 0.23114 0.24334 1.17426 0.81406 0.73619 0.58976 0.91233 0.91202 0.82845 0.19517 0.21339 0.27120 1.17435 0.81405 0.74749 0.54637 0.91276 0.93241 0.77781 0.08179 0.15218 0.24585 1.17437 0.81403 0.74932 0.54793 0.91601 0.93398 0.76622 0.06317 0.17590 0.24385 1.17444 0.81410 0.76896 0.30558 0.83426 0.93536 0.78235 -0.07676 -0.24884 0.16962 1.17446 0.81401 0.77157 0.32833 0.71678 0.96038 0.84837 -0.05283 -0.11107 0.20388 1.17436 0.81408 0.74913 0.56026 0.93073 0.91044 0.78233 0.10022 0.14670 0.24645 1.17432 0.81415 0.74312 0.54533 0.92347 0.89117 0.81743 0.18177 0.08730 0.26920 1.17470 0.81403 0.81311 0.23514 0.88803 0.80693 0.72427 0.05226 0.06796 0.16001 1.17417 0.81434 0.72808 0.71546 0.85726 0.95033 0.93732 0.14505 0.22146 0.21687 0.50552 0.24941 0.50550 0.24937 0.50642 0.18166 0.51569 0.25211 0.51621 0.24338 0.51674 0.24956 0.51226 0.23587 0.51535 0.26911 0.49590 0.19841 0.49603 0.19759 0.50296 0.24880 0.50300 0.24889 0.50674 0.23626 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 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.287182 -0.235917 -0.705073 -0.699180 0.298290 0.319592 0.198710 0.187187 -0.529352 -0.646841 -0.385057 -0.384775 0.540934 0.346124 -0.414695 -0.447247 0.263566 -0.760343 0.245073 0.245127 0.311913 0.232200 0.240407 0.233701 0.251876 0.215539 0.305694 0.306379 0.248234 0.248115 0.256999 0.00000 1.19409880e+00 -2.14418950e-01 1.84133937e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0351 -0.5450 0.0468 3.0840 -64.7320 -98.2221 -109.4008 9.8890 -2.9404 -2.2801 26.0530 -7.4371 -18.6158 9.8890 -2.9404 -2.2801 108.1404 -36.4174 -3.5047 50.0771 -10.3556 -2.4399 -17.8625 -0.4680 4.5526 -13.0457 -5224.5987 -913.4969 -162.6600 297.0391 -30.7871 246.3629 57.8553 68.9093 79.3237 -1405.7821 -1365.5817 -191.9482 4.2675 -4.8745 42.2635 0 -783.6101914 3.062E-9 2.138E-4 19.3697487,-5.5293348,-13.8404139,7.3522409,-2.1861519,-1.6951853 C01 [X(C15H13N1O2)] 1.1940988 -0.214419 0.0184134 @ 0.000731509 -0.000447517 -0.000066254 0.000043600 -0.000316728 0.000055960 -0.000061268 0.000060217 -0.000025113 -0.000040085 -0.000145880 0.000028150 0.000190896 0.000354108 -0.000074389 -0.000115150 0.000112650 -0.000052612 -0.000035885 -0.000005454 0.000013553 0.000026900 -0.000040828 0.000011064 -0.000095602 -0.000028651 -0.000057685 0.000094917 0.000073980 0.000007571 0.000155913 -0.000018461 -0.000012085 -0.000273400 -0.000088738 0.000000903 -0.000421512 -0.000494515 0.000140068 -0.000722316 -0.000427545 0.000185771 -0.000020757 0.000032689 0.000022451 0.000465434 0.000338209 -0.000054883 -0.000273591 0.001030261 -0.000114797 0.000037634 -0.000000983 -0.000004692 -0.000001376 0.000055038 -0.000000963 0.000001895 0.000056424 -0.000004874 -0.000049012 0.000092792 0.000005612 0.000070886 0.000100040 -0.000026619 0.000003229 -0.000099452 0.000016047 0.000022872 -0.000092035 0.000019314 -0.000026240 -0.000052040 0.000004827 0.000039144 -0.000094865 0.000001660 0.000295357 -0.000242219 0.000040562 0.000105528 0.000353582 -0.000069898 -0.000064100 -0.000041146 -0.000040340 -0.000060205 -0.000015439 0.000051548 -0.000025214 -0.000007494 0.000000143 226.16599999999988 AuxInfo=1/0/N:18,16,15,12,11,4,10,9,17,6,5,13,14,8,7,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s3s10;s1s9;s11s14;s12s13;s1s2;s17;s4;s4;s9;s10;s11;s12;s15;s16;s3;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000247041 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,15,12,11,4,10,9,17,6,5,13,14,8,7,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s3s10;s1s9;s11s14;s12s13;s1s2;s17;s4;s4;s9;s10;s11;s12;s15;s16;s3;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9833.inp" -scrdir="/scratch/" chk=000247041-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247041 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 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| 0.001012 0.000209 0.062967 0.009119 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.783641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.8433353850 206 484 206 63 63 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 31 31 31 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 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,16,15,12,11,4,10,9,17,6,5,13,14,8,7,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s3s10;s1s9;s11s14;s12s13;s1s2;s17;s4;s4;s9;s10;s11;s12;s15;s16;s3;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356314 0.000000 9.795762 10.230821 0.000000 5.162643 5.165794 5.089800 0.000000 3.772226 4.272147 6.096395 1.526094 0.000000 6.138937 6.531027 3.720953 1.525869 2.387927 0.000000 4.236156 5.338642 5.685342 2.418028 1.428431 2.356875 0.000000 5.691225 6.597844 4.237978 2.418137 2.356262 1.429344 1.470605 0.000000 2.538861 2.901249 7.488223 2.637816 1.404802 3.769228 2.477088 3.697331 0.000000 7.531914 7.798194 2.452781 2.641170 3.767258 1.400435 3.689850 2.466320 5.122594 0.000000 3.691388 5.365026 6.833415 3.755787 2.459193 3.746966 1.414402 2.630509 2.873857 5.030617 0.000000 6.819517 7.935571 3.740200 3.753050 3.745596 2.456001 2.631435 1.412889 5.039457 2.853657 3.348026 0.000000 8.425955 8.969719 1.396719 3.907903 4.768576 2.441145 4.290479 2.841330 6.170685 1.428636 5.443460 2.469167 0.000000 1.436145 2.957219 8.367907 3.877952 2.409374 4.735727 2.807945 4.256784 1.418685 6.134364 2.448524 5.412274 6.993964 0.000000 2.371087 4.336634 8.096879 4.319189 2.808527 4.738480 2.433983 3.858989 2.477782 6.107275 1.409520 4.733922 6.700172 1.415408 0.000000 8.098235 9.011622 2.450029 4.324055 4.742411 2.813755 3.862929 2.438180 6.118299 2.466744 4.734305 1.408109 1.429492 6.670697 6.101240 0.000000 1.404316 1.250991 10.562328 5.639550 4.468897 6.844140 5.254697 6.645373 3.074949 8.191783 4.951005 7.884837 9.236233 2.524063 3.715557 9.083055 0.000000 2.387728 2.459177 12.021414 7.145144 5.926571 8.312553 6.584375 8.017310 4.552381 9.674803 6.071259 9.191265 10.678438 3.780004 4.715175 10.443891 1.514529 0.000000 5.472961 5.189611 5.391271 1.107561 2.192221 2.195498 3.180690 3.182370 3.000438 3.012476 4.446587 4.446111 4.334291 4.302320 4.890068 4.898838 5.790401 7.289574 0.000000 5.472883 5.178965 5.391121 1.107579 2.192226 2.195531 3.180862 3.182513 2.999960 3.012184 4.446576 4.446163 4.334112 4.301491 4.889605 4.898815 5.785500 7.286835 1.776266 0.000000 2.820983 2.223830 8.011542 2.942402 2.188760 4.325548 3.473922 4.543346 1.090353 5.575154 3.964114 5.933641 6.766692 2.186976 3.463457 6.899934 2.822934 4.333309 3.055640 3.054437 0.000000 8.066604 8.024970 2.694204 2.933588 4.315984 2.178112 4.533323 3.464424 5.563633 1.097219 5.924298 3.950867 2.191579 6.725346 6.885380 3.461743 8.568752 10.076938 3.054568 3.053918 5.821632 0.000000 4.543856 6.390731 6.901934 4.608780 3.460654 4.290447 2.191164 2.959413 3.968958 5.423791 1.095152 3.198164 5.558177 3.439414 2.172772 4.598875 5.875932 6.873749 5.319009 5.319133 5.059162 6.415480 0.000000 6.861105 8.265661 4.617298 4.605299 4.287261 3.457350 2.957651 2.187537 5.433193 3.949583 3.194000 1.095976 3.457250 5.527368 4.597061 2.169361 8.049640 9.248222 5.317224 5.317281 6.423123 5.046775 2.692537 0.000000 2.512413 4.785366 9.019047 5.413078 3.901809 5.780165 3.438144 4.797639 3.450897 7.127994 2.188856 5.504223 7.626694 2.162005 1.094037 6.903960 3.913831 4.586871 5.966415 5.966000 4.342450 7.942616 2.524231 5.183785 0.000000 8.993699 10.031486 2.676925 5.419962 5.777140 3.910668 4.788494 3.433711 7.131007 3.456510 5.483920 2.174549 2.184433 7.583207 6.884948 1.096978 10.041250 11.363065 5.979904 5.980002 7.951494 4.362828 5.160070 2.496351 7.594143 0.000000 10.492682 11.073084 1.015035 5.979075 6.870598 4.542273 6.300915 4.830638 8.273979 3.376176 7.331898 4.061469 2.105486 9.057123 8.657530 2.660426 11.335577 12.768798 6.317508 6.317171 8.865882 3.706390 7.258055 4.764431 9.517448 2.452389 0.000000 10.194945 10.406401 1.015021 5.244672 6.433963 4.056177 6.231357 4.844468 7.785776 2.666970 7.474303 4.569120 2.106394 8.789699 8.665041 3.374970 10.849727 12.337983 5.422458 5.422226 8.185118 2.475560 7.654009 5.516391 9.637983 3.689541 1.742872 0.000000 3.129040 2.790256 12.547899 7.629972 6.484460 8.843810 7.205367 8.613358 5.109104 10.183096 6.746608 9.808369 11.222990 4.449238 5.417645 11.036147 2.147292 1.103995 7.829219 7.620240 4.785506 10.536450 7.559552 9.894165 5.307745 11.968678 13.314610 12.830081 0.000000 3.133353 2.786266 12.549291 7.625225 6.483658 8.843457 7.210964 8.618206 5.106007 10.181996 6.757840 9.816363 11.225260 4.454174 5.429918 11.042493 2.147299 1.103931 7.617310 7.817110 4.775318 10.532185 7.574182 9.905615 5.325183 11.976822 13.317975 12.828985 1.777191 0.000000 2.411401 3.339232 12.204787 7.523578 6.175458 8.548987 6.605439 8.071806 4.885852 9.939955 5.871025 9.135757 10.831428 3.837593 4.465002 10.452579 2.173868 1.098824 7.751187 7.753203 4.899817 10.446764 6.537100 9.062055 4.090279 11.306717 12.889435 12.604444 1.802027 1.802350 0.000000 C15H13NO2 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 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,16,15,12,11,4,10,9,17,6,5,13,14,8,7,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s7;s8;s3s10;s1s9;s11s14;s12s13;s1s2;s17;s4;s4;s9;s10;s11;s12;s15;s16;s3;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5511826 0.1705912 0.1539880 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= 9045 NPrTT= 46777 LenC2= 7754 LenP2D= 25587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.79D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.279988133623 -783.235723511441 0.044264622182 -783.450037890035 -0.214314378593 -783.467436338594 -0.017398448559 -783.593390264847 -0.125953926253 -783.608523598000 -0.015133333153 -783.609795066110 -0.001271468110 -783.610146716879 -0.000351650769 -783.610168122176 -0.000021405297 -783.610169925105 -0.000001802929 -783.610220853737 -0.000050928633 -783.610220922977 -0.000000069240 -783.610221036249 -0.000000113272 -783.610221098621 -0.000000062373 -783.610221114227 -0.000000015606 -783.610221115129 -0.000000000902 -783.610221115167 -0.000000000038 -783.610221115175 -0.000000000008 -783.610221115 18 7.797628878598e+02 -4.161990023752e+03 1.430773579392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747251. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 1.02D+03 2.50D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 1.85D+02 3.69D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 8.43D-01 1.13D-01. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 6.27D-04 3.86D-03. 76 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 7.58D-08 2.57D-05. 16 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 5.83D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 1.60D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.396 4.210 174.358 0.059 -0.091 77.697 619.464 10.319 396.169 0.188 -0.108 120.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1868.400S 2018-01-29T01:26:48.000+01:00 -18.81471 -18.76053 -14.00928 -10.03462 -9.96403 -9.95076 -9.90831 -9.90762 -9.90696 -9.90512 -9.90428 -9.90370 -9.90294 -9.90156 -9.89998 -9.89799 -9.89698 -9.89636 -1.01101 -0.93918 -0.84120 -0.80033 -0.76003 -0.72067 -0.69750 -0.67864 -0.67133 -0.63919 -0.62279 -0.58799 -0.54779 -0.53592 -0.52569 -0.49686 -0.47538 -0.46247 -0.44602 -0.43712 -0.42720 -0.41969 -0.39956 -0.39519 -0.39046 -0.38428 -0.37599 -0.36871 -0.35935 -0.35867 -0.35627 -0.34417 -0.33437 -0.31937 -0.31856 -0.30408 -0.29399 -0.29245 -0.28791 -0.26609 -0.22509 -0.22289 -0.21435 -0.21262 -0.16049 -0.05954 -0.04062 -0.03116 -0.02328 0.01855 0.05547 0.06231 0.08689 0.08967 0.10044 0.10252 0.11343 0.12452 0.13209 0.13313 0.13990 0.14455 0.15001 0.15752 0.16434 0.16742 0.17382 0.18758 0.19569 0.19678 0.21705 0.21798 0.22493 0.23593 0.24375 0.24717 0.25635 0.26111 0.26248 0.27082 0.27899 0.28138 0.29748 0.29990 0.30077 0.31030 0.31150 0.32753 0.33920 0.34005 0.35003 0.35542 0.35695 0.36389 0.37139 0.38690 0.38811 0.39006 0.39550 0.40416 0.40845 0.41108 0.41441 0.41607 0.42919 0.43559 0.45074 0.45735 0.45821 0.45904 0.47183 0.49777 0.50166 0.52294 0.53112 0.53921 0.54211 0.54945 0.56538 0.56940 0.59270 0.60357 0.61534 0.62585 0.65344 0.66665 0.66723 0.72408 0.72447 0.73195 0.73300 0.75046 0.76698 0.78443 0.80437 0.82912 0.84624 0.85707 0.86343 0.90065 0.90949 0.93598 0.94485 0.95334 0.96331 0.97777 0.99344 1.01550 1.02893 1.04686 1.05305 1.08233 1.10554 1.12974 1.14925 1.15663 1.17507 1.18901 1.20114 1.21992 1.24179 1.25485 1.33490 1.38500 1.40430 1.43771 1.45361 1.48370 1.65527 1.71497 22.27440 22.36950 22.45161 22.53149 22.58710 22.59233 22.60914 22.63207 22.65491 22.68335 22.72908 22.74298 22.75687 22.80051 22.83111 31.49325 41.51044 41.52483 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 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.287089 -0.235860 -0.705055 -0.699175 0.298271 0.319661 0.198710 0.187028 -0.528984 -0.646872 -0.385100 -0.384745 0.540925 0.345915 -0.414738 -0.447196 0.263376 -0.760368 0.245091 0.245141 0.311802 0.232242 0.240419 0.233723 0.251863 0.215558 0.305690 0.306371 0.248252 0.248136 0.257007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.287089 -0.235860 -0.092993 -0.208942 0.298271 0.319661 0.198710 0.187028 -0.217182 -0.414630 -0.144681 -0.151021 0.540925 0.345915 -0.162875 -0.231637 0.263376 -0.006974 0.00000 -1.20143650e+00 1.67650825e-01 5.52305776e-03 3.52396318e+02 4.21046632e+00 1.74358212e+02 5.92549909e-02 -9.10426100e-02 7.76974273e+01 -65.5970 -6.7089 -2.4143 -1.7710 -0.0005 -0.0002 0.0007 30.1200 42.8933 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 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|A|A|A|A|A|A|A|A|A|A|A|A -65.5789 30.1035 42.8768 88.9428 97.8612 133.5682 180.4888 189.5494 235.0285 260.2735 275.5106 310.5235 348.5240 363.6091 363.9076 394.5275 416.8430 423.9248 436.8485 506.0774 516.7500 535.1242 558.7003 565.7148 600.7490 607.0862 647.5427 709.6200 718.4385 726.8201 759.3048 764.7577 815.9748 832.3987 850.8148 854.0927 905.5213 923.9457 932.5263 941.5171 953.5843 967.6803 992.4315 1002.9406 1031.3871 1043.9954 1094.3932 1117.8668 1132.4654 1133.9765 1157.8265 1182.6138 1196.8368 1201.3100 1242.4069 1281.9529 1306.1079 1331.7695 1378.6055 1384.3097 1387.2043 1426.0791 1440.6022 1454.6989 1458.4942 1463.0264 1470.9414 1500.7149 1587.9156 1594.9321 1614.8118 1637.2178 1638.4001 1644.7107 2984.2940 3007.5394 3029.1052 3094.1751 3116.2115 3117.9532 3137.2539 3142.4485 3142.8355 3169.4028 3197.8288 3571.8235 3712.8795 1.0735 6.3453 3.9357 4.5208 5.0683 4.0682 6.1396 5.0310 2.0878 4.3698 5.0725 4.9929 1.2452 1.0500 3.8312 5.4050 4.3112 2.6114 2.9939 4.3187 4.2271 3.0386 5.8861 3.3772 2.9134 5.5377 6.5321 3.1136 6.0827 5.7629 3.3196 5.7208 1.4806 1.5605 6.1913 1.5301 1.4671 3.6813 3.1170 1.3882 1.4028 1.9521 5.4569 1.8815 1.4748 1.5960 2.0287 1.8595 1.1486 1.4838 1.4238 4.0575 2.8788 1.5667 1.8587 1.4168 1.9778 3.5449 6.1843 1.3414 3.1440 1.1687 4.0469 1.0709 1.0459 3.0165 4.7910 4.2379 7.5306 7.3409 7.3305 2.3341 3.1965 2.8652 1.0607 1.0366 1.0994 1.0972 1.0896 1.0889 1.0894 1.1009 1.0965 1.0957 1.0932 1.0448 1.1040 0.0027 0.0034 0.0043 0.0211 0.0286 0.0428 0.1178 0.1065 0.0679 0.1744 0.2269 0.2837 0.0891 0.0818 0.2989 0.4957 0.4414 0.2765 0.3366 0.6517 0.6650 0.5127 1.0825 0.6368 0.6195 1.2025 1.6138 0.9238 1.8498 1.7937 1.1276 1.9713 0.5808 0.6370 2.6406 0.6576 0.7088 1.8516 1.5970 0.7250 0.7515 1.0770 3.1667 1.1151 0.9243 1.0249 1.4316 1.3691 0.8679 1.1242 1.1245 3.3435 2.4295 1.3321 1.6904 1.3718 1.9879 3.7043 6.9250 1.5145 3.5646 1.4004 4.9483 1.3352 1.3108 3.8042 6.1076 5.6234 11.1875 11.0024 11.2624 3.6862 5.0555 4.5665 5.5660 5.5244 5.9436 6.1891 6.2340 6.2370 6.3175 6.4054 6.3811 6.4847 6.5863 7.8534 8.9672 1.5320 1.3348 4.2652 0.0815 3.2476 0.8114 0.8339 4.8951 9.4409 0.6574 0.7294 5.2236 316.2541 0.5326 4.4093 2.3210 6.3465 8.1291 0.2019 2.4938 0.6403 3.9023 0.4865 0.8499 0.0409 18.9222 4.9981 8.2236 4.6627 0.5967 0.0632 1.8558 71.0879 25.5952 17.8501 30.2509 2.9145 6.0783 31.4772 1.0823 4.9921 23.8403 10.4945 73.2661 1.2517 9.6367 5.5630 123.5132 0.0112 8.0789 6.2540 646.2067 0.5995 36.9775 102.1369 2.3400 7.3499 68.6021 11.5487 32.6795 28.1945 16.6665 43.7171 18.3782 17.4176 204.5615 19.9640 20.0954 16.9842 0.6376 11.7550 77.1919 212.5392 417.0184 14.0305 7.8618 7.6939 7.2881 10.3069 36.8098 5.9842 8.5962 30.9317 10.0752 2.9297 118.2917 20.2444 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 -0.47 0.36 -0.19 0.45 0.38 0.00 0.01 -0.47 0.00 0.00 -0.16 0.00 0.00 0.44 0.00 0.00 0.08 0.00 0.00 -0.21 0.00 0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 -0.04 0.03 -0.08 -0.27 -0.03 0.08 -0.27 0.00 0.00 -0.24 0.00 0.00 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