Gaussian 09 GINC-KIMIK2070 CBGUSER 000282990 EM64L-G09RevD.01 30-Mar-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 162.12379999999996 0 1 AuxInfo=1/0/N:5,6,7,12,11,10,9,8,4,13,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s2s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19437.inp" -scrdir="/scratch/" chk=000282990.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 000282990 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 27 28 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 10 13 11 23 12 24 12 25 26 1.2198 1.3984 1.0031 1.0075 1.5371 1.544 1.5383 1.5416 1.407 1.4084 1.096 1.0954 1.0947 1.0941 1.0938 1.1034 1.0963 1.0932 1.0967 1.4056 1.4975 1.3943 1.0912 1.3928 1.0911 1.3988 1.0897 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 27 4 4 4 5 5 6 3 3 8 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 28 28 5 6 7 6 7 7 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 13 13 11 23 23 12 24 24 12 25 25 11 26 26 2 8 8 122.9216 119.9891 116.8328 111.6383 107.4211 110.9697 108.926 107.293 110.6001 122.8572 119.8405 117.2682 110.7023 112.0746 111.6043 106.5961 107.3657 108.2512 111.7599 111.4729 111.5664 107.8803 106.9249 106.9764 111.1734 111.8814 112.1592 107.2452 105.4879 108.57 121.063 123.2898 115.6056 121.7718 119.9511 118.2737 120.5739 119.6724 119.7501 120.2219 119.8591 119.9183 119.0975 120.45 120.4508 119.2952 125.7843 114.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 13 13 4 4 10 10 4 4 23 23 8 8 24 24 9 9 25 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 1 8 1 8 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 13 10 13 11 23 11 23 12 24 12 24 1 2 1 2 12 25 12 25 11 26 11 26 10 26 10 26 176.3477 -6.2022 2.3546 179.8047 -165.8552 16.3305 74.7917 -103.0226 -46.2175 135.9683 -179.1541 -60.2887 61.3185 -60.6957 58.1697 179.7769 59.0606 177.9259 -60.4668 59.9499 -179.2358 -59.7077 -61.1247 59.6896 179.2177 -178.8086 -57.9944 61.5337 -158.9528 -39.0739 83.2104 -36.7501 83.1289 -154.5868 81.9307 -158.1904 -35.9061 -178.3311 -0.7808 -0.4641 177.0863 178.6217 -0.6935 0.6873 -178.628 -0.0698 179.2379 -177.7992 1.5085 -69.6468 113.0947 108.0264 -69.2321 -0.3742 179.9337 178.9521 -0.74 0.4002 179.9351 -178.907 0.6279 -0.1828 -179.7177 179.5091 -0.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5659 LenP2D= 19673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.42D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00252 0.00301 0.00659 0.00883 0.01426 0.01683 0.01712 0.01851 0.02050 0.02070 0.02104 0.02124 0.02134 0.02153 0.03077 0.05022 0.05106 0.05214 0.05279 0.05466 0.05618 0.05641 0.05705 0.06022 0.06405 0.14370 0.15148 0.15311 0.15799 0.15928 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16027 0.16100 0.16265 0.16452 0.17600 0.22007 0.22431 0.24456 0.24937 0.25311 0.26512 0.27980 0.28458 0.28814 0.31379 0.32242 0.33380 0.33945 0.34107 0.34148 0.34240 0.34308 0.34356 0.34436 0.34521 0.34680 0.34858 0.35072 0.35128 0.39841 0.42473 0.43668 0.43979 0.45813 0.45958 0.46378 0.46985 0.49268 0.61216 0.78383 RFO step: Lambda=-2.10105981D-07. 1 2 3 0.00135615 0.00000187 0.00000000 0.00000178 0.00000016 0.00000016 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 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 2.39770 2.62372 1.92470 1.92811 2.93931 2.94012 2.95161 2.94516 2.71347 2.68686 2.08832 2.08866 2.09053 2.09028 2.09164 2.08144 2.08991 2.09038 2.07958 2.68733 2.86847 2.66808 2.06430 2.66283 2.07184 2.66298 2.07087 2.06956 2.12192 2.07051 2.08912 1.95178 1.90721 1.94411 1.87774 1.86062 1.92089 2.16589 2.08639 2.03090 1.89852 1.96055 1.95689 1.86661 1.88139 1.89612 1.92779 1.91236 1.93926 1.88648 1.89507 1.90188 1.90534 1.93724 1.96770 1.88453 1.86734 1.89866 2.10147 2.18710 1.99369 2.14729 2.07922 2.05666 2.12410 2.07319 2.08538 2.09272 2.08883 2.10163 2.06977 2.10127 2.11213 2.11115 2.17855 1.99184 3.06801 -0.13225 -0.01190 3.07102 -2.89595 0.24573 1.31020 -1.83130 -0.81591 2.32578 3.06879 -1.15144 0.98974 -1.12000 0.94295 3.08413 0.94007 3.00302 -1.13898 1.04984 3.12615 -1.05444 -1.07259 1.00373 3.10632 -3.09330 -1.01698 1.08561 -3.06704 -0.99174 1.14338 -0.93348 1.14181 -3.00624 1.09799 -3.10990 -0.97477 3.13455 -0.05598 -0.00713 3.08553 3.13556 -0.01206 -0.00595 3.12962 0.01630 3.12316 -3.08151 0.02535 -1.02566 2.17723 2.06965 -1.01065 0.01030 -3.13466 -3.12534 0.01289 -0.01189 3.12509 -3.11851 0.01847 -0.00120 -3.13815 -3.13940 0.00684 0.00009 0.00004 0.00003 0.00002 -0.00007 0.00008 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00004 0.00001 0.00002 0.00000 0.00003 0.00005 0.00008 0.00000 0.00004 0.00002 0.00004 0.00001 0.00005 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00006 -0.00002 0.00003 0.00001 -0.00004 -0.00007 0.00010 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00009 0.00003 0.00000 -0.00018 0.00005 0.00008 0.00002 -0.00003 -0.00001 0.00001 0.00005 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00005 0.00000 0.00006 0.00006 0.00006 0.00002 0.00009 0.00001 0.00004 0.00002 0.00002 -0.00010 -0.00002 0.00013 -0.00017 0.00009 -0.00016 0.00011 0.00023 -0.00009 -0.00011 0.00004 0.00006 -0.00001 -0.00001 0.00006 0.00004 -0.00005 -0.00003 -0.00007 -0.00012 0.00003 0.00001 0.00018 -0.00003 -0.00020 -0.00013 0.00009 0.00009 0.00004 0.00011 -0.00003 -0.00007 0.00010 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00000 -0.00002 0.00002 0.00011 -0.00011 -0.00002 0.00008 -0.00020 0.00004 -0.00024 0.00012 -0.00048 0.00003 -0.00057 0.00019 -0.00041 0.00081 0.00085 0.00085 0.00089 0.00093 0.00092 0.00096 0.00100 0.00099 0.00006 -0.00004 -0.00014 0.00014 0.00004 -0.00005 -0.00014 -0.00024 -0.00034 -0.00193 -0.00202 -0.00191 -0.00208 -0.00218 -0.00206 -0.00187 -0.00197 -0.00185 -0.00038 -0.00038 0.00021 0.00021 0.00036 0.00030 -0.00020 -0.00026 -0.00009 -0.00009 -0.00008 -0.00008 -0.00062 -0.00033 -0.00062 -0.00034 0.00006 0.00004 0.00012 0.00010 -0.00006 -0.00008 -0.00006 -0.00009 0.00008 0.00010 0.00009 0.00012 -0.00005 0.00018 0.00004 0.00006 0.00017 0.00020 -0.00005 -0.00004 0.00015 0.00006 0.00001 0.00001 0.00002 0.00008 0.00000 0.00005 0.00002 0.00003 0.00009 0.00009 -0.00014 0.00001 0.00000 -0.00005 0.00000 0.00003 0.00001 0.00002 0.00033 -0.00023 -0.00013 0.00001 -0.00031 0.00020 0.00015 -0.00016 0.00012 0.00025 -0.00024 -0.00002 -0.00002 -0.00005 -0.00004 0.00003 0.00009 0.00000 0.00008 0.00014 -0.00026 0.00002 -0.00013 0.00015 0.00029 0.00024 -0.00032 -0.00017 0.00007 -0.00012 -0.00008 -0.00011 0.00017 0.00002 -0.00007 0.00004 0.00007 -0.00007 -0.00002 0.00001 0.00006 -0.00007 -0.00001 0.00005 -0.00004 -0.00015 0.00009 0.00006 -0.00064 -0.00064 -0.00001 -0.00002 0.00043 0.00059 0.00044 0.00059 0.00037 0.00052 0.00303 0.00302 0.00295 0.00276 0.00275 0.00268 0.00289 0.00288 0.00281 -0.00121 -0.00104 -0.00093 -0.00113 -0.00097 -0.00085 -0.00109 -0.00092 -0.00081 0.00063 0.00075 0.00055 0.00066 0.00078 0.00057 0.00081 0.00093 0.00072 -0.00037 -0.00099 -0.00052 -0.00114 0.00023 0.00019 0.00037 0.00033 0.00031 -0.00026 0.00087 0.00030 0.00222 0.00223 0.00163 0.00164 0.00000 0.00006 0.00004 0.00010 0.00007 -0.00002 0.00065 0.00055 -0.00023 -0.00013 -0.00029 -0.00019 0.00013 0.00009 0.00007 0.00006 -0.00001 0.00025 0.00004 -0.00002 0.00012 0.00005 0.00002 0.00006 0.00005 0.00009 0.00003 0.00004 0.00002 0.00008 0.00009 0.00015 -0.00008 0.00007 0.00003 0.00004 0.00002 0.00007 0.00003 0.00004 0.00023 -0.00025 0.00000 -0.00016 -0.00022 0.00004 0.00026 0.00007 0.00003 0.00015 -0.00019 0.00005 -0.00003 -0.00006 0.00002 0.00007 0.00004 -0.00003 0.00001 0.00002 -0.00023 0.00004 0.00005 0.00012 0.00009 0.00011 -0.00023 -0.00008 0.00012 0.00000 -0.00011 -0.00018 0.00027 0.00002 -0.00010 0.00008 0.00007 -0.00006 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00004 -0.00056 -0.00085 0.00003 -0.00026 0.00056 0.00010 0.00047 0.00002 0.00056 0.00011 0.00384 0.00387 0.00380 0.00365 0.00368 0.00360 0.00385 0.00388 0.00380 -0.00115 -0.00109 -0.00106 -0.00099 -0.00092 -0.00090 -0.00123 -0.00117 -0.00114 -0.00130 -0.00127 -0.00136 -0.00143 -0.00140 -0.00149 -0.00107 -0.00104 -0.00113 -0.00075 -0.00136 -0.00031 -0.00092 0.00059 0.00049 0.00017 0.00007 0.00022 -0.00035 0.00079 0.00022 0.00160 0.00190 0.00100 0.00130 0.00006 0.00010 0.00016 0.00020 0.00001 -0.00011 0.00059 0.00047 -0.00015 -0.00003 -0.00019 -0.00007 2.39783 2.62381 1.92477 1.92817 2.93930 2.94037 2.95164 2.94514 2.71359 2.68691 2.08833 2.08871 2.09057 2.09037 2.09167 2.08149 2.08993 2.09046 2.07967 2.68748 2.86839 2.66815 2.06433 2.66287 2.07186 2.66305 2.07089 2.06960 2.12215 2.07025 2.08912 1.95162 1.90700 1.94415 1.87801 1.86069 1.92091 2.16604 2.08619 2.03095 1.89849 1.96049 1.95691 1.86668 1.88143 1.89609 1.92780 1.91239 1.93903 1.88651 1.89512 1.90201 1.90543 1.93734 1.96747 1.88446 1.86746 1.89866 2.10135 2.18692 1.99396 2.14731 2.07912 2.05674 2.12417 2.07314 2.08535 2.09270 2.08886 2.10161 2.06976 2.10130 2.11211 2.11110 2.17854 1.99188 3.06745 -0.13310 -0.01188 3.07076 -2.89539 0.24584 1.31067 -1.83128 -0.81534 2.32589 3.07263 -1.14758 0.99354 -1.11635 0.94663 3.08774 0.94392 3.00690 -1.13518 1.04868 3.12507 -1.05551 -1.07358 1.00281 3.10542 -3.09453 -1.01815 1.08446 -3.06834 -0.99302 1.14202 -0.93491 1.14041 -3.00773 1.09692 -3.11094 -0.97590 3.13381 -0.05734 -0.00743 3.08461 3.13615 -0.01157 -0.00578 3.12968 0.01652 3.12281 -3.08072 0.02557 -1.02406 2.17912 2.07066 -1.00934 0.01036 -3.13456 -3.12518 0.01309 -0.01188 3.12498 -3.11792 0.01894 -0.00135 -3.13818 -3.13960 0.00676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000026 0.006960 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.986904e-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 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 27 28 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 10 13 11 23 12 24 12 25 26 1.2688 1.3884 1.0185 1.0203 1.5554 1.5558 1.5619 1.5585 1.4359 1.4218 1.1051 1.1053 1.1063 1.1061 1.1068 1.1015 1.1059 1.1062 1.1005 1.4221 1.5179 1.4119 1.0924 1.4091 1.0964 1.4092 1.0959 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 13 13 27 4 4 4 5 5 6 3 3 8 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 28 28 5 6 7 6 7 7 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 13 13 11 23 23 12 24 24 12 25 25 11 26 26 2 8 8 121.5772 118.6313 119.6977 111.8286 109.2753 111.3894 107.5867 106.6059 110.0587 124.0966 119.5412 116.3623 108.7774 112.3312 112.1214 106.9489 107.7954 108.6396 110.4543 109.5703 111.1114 108.0871 108.5797 108.9699 109.1682 110.9955 112.7408 107.9758 106.991 108.7852 120.4051 125.3118 114.2302 123.0307 119.1305 117.838 121.7019 118.7852 119.4833 119.9038 119.6811 120.4147 118.5892 120.394 121.0162 120.9598 124.822 114.1242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 27 27 28 28 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 13 13 4 4 10 10 4 4 23 23 8 8 24 24 9 9 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 1 8 1 8 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 13 10 13 11 23 11 23 12 24 12 24 1 2 1 2 12 25 12 25 11 26 11 26 10 26 10 175.7841 -7.5775 -0.682 175.9564 -165.9257 14.0795 75.0689 -104.9259 -46.7479 133.2573 175.8286 -65.9729 56.7078 -64.1713 54.0271 176.7079 53.862 172.0605 -65.2588 60.1512 179.1153 -60.4151 -61.4546 57.5095 177.9791 -177.2331 -58.2689 62.2007 -175.7284 -56.8228 65.511 -53.4845 65.4212 -172.2451 62.9101 -178.1842 -55.8505 179.5966 -3.2072 -0.4084 176.7878 179.6544 -0.691 -0.3408 179.3138 0.934 178.9437 -176.5573 1.4524 -58.7658 124.7458 118.5825 -57.9059 0.5902 -179.6028 -179.0686 0.7384 -0.6811 179.0544 -178.6772 1.0582 -0.069 -179.8027 -179.8745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:5,6,7,12,11,10,9,8,4,13,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s2s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261098 0.000000 3.387904 3.975664 0.000000 3.232859 3.511506 1.537080 0.000000 4.929347 5.360105 1.544036 2.548914 0.000000 3.130296 4.541986 1.538259 2.478838 2.508190 0.000000 3.311431 3.364792 1.541597 2.536758 2.485092 2.532088 0.000000 2.422104 2.441131 2.586319 1.407019 3.870721 3.203758 3.041285 0.000000 4.518904 4.687072 2.549603 1.408375 2.840355 3.425790 3.724901 2.403954 0.000000 3.362193 3.054175 3.875960 2.448715 4.981832 4.452647 4.392392 1.405572 2.777951 0.000000 5.085999 5.034435 3.846514 2.448604 4.224030 4.611311 4.884880 2.787980 1.394334 2.406491 0.000000 4.621108 4.363927 4.376370 2.840006 5.132076 5.041400 5.163765 2.430425 2.421608 1.392775 1.398779 0.000000 1.219770 1.398386 3.063208 2.556415 4.561929 3.361195 2.929639 1.497518 3.811215 2.457139 4.281524 3.757954 0.000000 5.384483 5.936675 2.186742 3.501909 1.096032 2.759542 2.716034 4.731771 3.924454 5.941687 5.313156 6.190622 5.182031 0.000000 5.421445 6.058227 2.203487 2.827936 1.095445 2.759534 3.465653 4.220454 2.680891 5.161772 3.995980 5.081361 5.108656 1.757030 0.000000 5.471479 5.461365 2.197070 2.828619 1.094704 3.478256 2.740664 4.095872 2.907968 5.079043 4.172676 5.118096 4.887205 1.765188 1.774686 0.000000 3.785630 5.299237 2.193453 2.733206 2.776480 1.094129 3.496935 3.564537 3.279433 4.596817 4.376952 4.945153 4.011494 3.133919 2.577361 3.787599 0.000000 3.780553 5.209999 2.189625 3.453503 2.760375 1.093796 2.777963 4.199148 4.372877 5.500657 5.629295 6.114386 4.153482 2.559133 3.095532 3.775843 1.768723 0.000000 2.188499 3.970798 2.198061 2.732210 3.487074 1.103384 2.811603 2.942554 3.865478 4.152270 4.848352 4.974535 2.720650 3.776466 3.789571 4.354196 1.765637 1.765957 0.000000 4.206054 4.319335 2.190730 3.468768 2.558668 2.974831 1.096311 4.123525 4.510612 5.472244 5.762308 6.174172 3.970910 2.345641 3.612618 2.793995 3.934936 2.820903 3.429500 0.000000 3.727801 3.073208 2.197181 2.659668 2.939884 3.466371 1.093153 2.999341 3.710088 4.177078 4.707927 4.907535 3.013979 3.342347 3.926668 2.787915 4.333791 3.839107 3.689430 1.762799 0.000000 2.551923 2.839378 2.203315 3.003932 3.426137 2.639724 1.096685 3.077241 4.356654 4.435811 5.398013 5.437985 2.436822 3.580247 4.314156 3.811631 3.698464 2.841096 2.493715 1.745489 1.777998 0.000000 5.327922 5.600689 2.745553 2.169955 2.423495 3.595057 4.029350 3.401580 1.091178 3.868666 2.139212 3.398047 4.715260 3.468243 1.964561 2.458366 3.312463 4.378596 4.290110 4.596007 4.100190 4.818254 0.000000 3.444231 2.929146 4.748809 3.431379 5.966068 5.208481 5.061604 2.164374 3.868934 1.091094 3.397296 2.153709 2.624108 6.877550 6.202368 6.069860 5.414544 6.223961 4.717673 6.157214 4.809533 4.911877 4.959587 0.000000 6.156012 6.096899 4.704538 3.429815 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4.3902 9.1816 0.3687 2.0766 -2.4452 -2.0997 4.3902 9.1816 49.3951 -24.7976 -0.7156 14.3898 -1.8341 -0.4009 3.7422 -15.8129 -15.8864 -9.6713 -1319.4559 -1245.5496 -348.8786 31.9934 6.8081 66.1844 -10.1229 -2.8223 -41.2571 -419.1676 -319.8087 -253.8867 -2.0502 35.0473 23.5336 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 0 162.12379999999996 AuxInfo=1/0/N:5,6,7,12,11,10,9,8,4,13,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s2s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313018 0.000000 3.415576 4.215510 0.000000 3.260684 3.629122 1.555418 0.000000 4.967652 5.632358 1.555846 2.576749 0.000000 3.169257 4.763469 1.561924 2.542221 2.515706 0.000000 3.374594 3.728816 1.558511 2.572248 2.497111 2.557028 0.000000 2.472554 2.440194 2.642959 1.435907 3.933002 3.309904 3.119733 0.000000 4.568269 4.763109 2.573265 1.421823 2.861347 3.511077 3.751799 2.428279 0.000000 3.470703 2.943616 3.935611 2.480131 5.035046 4.584409 4.473650 1.422075 2.787406 0.000000 5.178711 5.049378 3.897119 2.490679 4.260036 4.731984 4.942660 2.830912 1.411887 2.423182 0.000000 4.737766 4.299084 4.443746 2.889628 5.186280 5.183780 5.245990 2.472637 2.441938 1.409108 1.409188 0.000000 1.268807 1.388414 3.186425 2.624055 4.695497 3.506917 3.101378 1.517927 3.870312 2.469453 4.340515 3.798075 0.000000 5.395654 6.196229 2.179167 3.520315 1.105089 2.763189 2.652828 4.776672 3.958329 5.986411 5.361498 6.247165 5.293425 0.000000 5.456157 6.315556 2.224648 2.907177 1.105269 2.732257 3.487499 4.325064 2.794200 5.273598 4.120463 5.211132 5.250556 1.776225 0.000000 5.533553 5.764626 2.222780 2.831450 1.106260 3.505539 2.800997 4.139300 2.852269 5.088219 4.124463 5.104006 5.028819 1.786696 1.796392 0.000000 3.827604 5.473287 2.206953 2.788580 2.766627 1.106128 3.523298 3.664413 3.365912 4.727435 4.499375 5.088599 4.138179 3.154406 2.522579 3.777734 0.000000 3.866719 5.493961 2.196110 3.505566 2.720097 1.106848 2.777062 4.312396 4.435156 5.638863 5.731609 6.251503 4.335930 2.504346 3.001470 3.765696 1.791323 0.000000 2.230820 4.155328 2.211811 2.798772 3.492890 1.101452 2.830532 3.062723 3.961252 4.317742 4.994315 5.150364 2.864373 3.762746 3.773327 4.383946 1.792513 1.797477 0.000000 4.093918 4.666305 2.187214 3.521476 2.657048 2.808293 1.105932 4.182669 4.603790 5.557728 5.885708 6.296246 4.056163 2.333336 3.660763 3.061380 3.803092 2.572576 3.211176 0.000000 4.060212 3.781185 2.210879 2.808587 2.786777 3.528595 1.106181 3.309071 3.772299 4.481844 4.845860 5.150195 3.471439 3.053313 3.837401 2.635938 4.384289 3.805582 3.837279 1.789362 0.000000 2.547727 2.938122 2.228442 2.901292 3.485624 2.803460 1.100464 2.942384 4.259238 4.296870 5.291997 5.316222 2.404880 3.652913 4.380989 3.849101 3.840520 3.095442 2.631903 1.773526 1.794062 0.000000 5.368249 5.706282 2.749631 2.174177 2.417973 3.663641 4.025003 3.425681 1.092381 3.879330 2.151085 3.416611 4.781713 3.494989 2.082412 2.345155 3.389048 4.413855 4.365753 4.680563 4.040530 4.743193 0.000000 3.565070 2.717955 4.813642 3.464320 6.026482 5.343450 5.154027 2.173902 3.883581 1.096372 3.418119 2.169868 2.607723 6.925650 6.314718 6.094497 5.548476 6.376628 4.889109 6.236631 5.163298 4.773485 4.975595 0.000000 6.254259 6.116670 4.747224 3.470954 4.827562 5.564904 5.856380 3.926572 2.174078 3.423900 1.095856 2.179518 5.436023 5.925831 4.518587 4.593324 5.198740 6.516943 5.928918 6.738524 5.703517 6.301134 2.464708 4.334002 0.000000 5.586621 4.980377 5.538856 3.984739 6.242947 6.240343 6.309108 3.462451 3.441629 2.178652 2.185328 1.095166 4.646776 7.315809 6.216664 6.107964 6.090860 7.319294 6.158023 7.371042 6.161960 6.334050 4.325882 2.502882 2.528305 0.000000 3.232291 1.018505 4.489103 3.731698 5.754397 5.305447 3.993305 2.598365 4.667988 2.810018 4.803428 4.014220 2.108561 6.394918 6.457349 5.693653 5.973270 6.066538 4.854868 4.986983 3.763729 3.402265 5.616666 2.591996 5.810665 4.612127 0.000000 2.537377 1.020312 4.933524 4.534966 6.383895 5.310521 4.270700 3.381560 5.735154 3.883257 6.051343 5.262980 2.079984 6.833278 7.106893 6.573397 6.089284 5.927410 4.580294 5.068754 4.395938 3.319645 6.656073 3.506094 7.122515 5.889947 1.762972 0.000000 0.9037475 0.8359890 0.5137179 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5638 LenP2D= 19546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.84D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.081778817941 -557.093260992584 -0.011482174643 -557.294240020594 -0.200979028010 -556.430456299198 0.863783721396 -557.325076017303 -0.894619718105 -557.407742713593 -0.082666696290 -557.409438624802 -0.001695911209 -557.409622892109 -0.000184267307 -557.409660314754 -0.000037422646 -557.409662364219 -0.000002049464 -557.409638675629 0.000023688590 -557.409638958660 -0.000000283031 -557.409638869484 0.000000089176 -557.409639040207 -0.000000170723 -557.409639052727 -0.000000012521 -557.409639052921 -0.000000000194 -557.409639052962 -0.000000000041 -557.409639052960 0.000000000002 -557.409639053 18 5.552250076344e+02 -2.921939628144e+03 9.971727612356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.29079901e-01 2.02232507e-01 -1.23562800e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039885284 -0.014119074 0.055514174 0.005962108 0.004972457 0.004840768 0.000891059 0.004043971 -0.001620587 -0.004497583 0.011980790 0.001839361 0.000690921 0.000657102 0.001749768 -0.004962229 -0.008963791 0.007917655 -0.008676507 -0.003912033 -0.000917283 -0.001854758 -0.007923959 -0.002452534 -0.001701091 0.008319817 0.001419053 -0.000016623 -0.008153857 -0.002502587 0.010518426 0.003873704 0.001024405 0.010745148 -0.001301292 0.000606270 0.025588081 -0.002526311 -0.054546862 -0.006263990 -0.000190898 0.000740723 0.002329592 0.003462057 0.004472542 0.003544461 0.001741081 -0.006790789 0.005022697 0.004937892 0.004427286 -0.007613624 0.005387932 -0.000854680 0.000801257 0.000631554 -0.001101727 -0.003644258 0.005899277 0.000445397 0.003797208 -0.000497164 -0.006666117 0.000186229 -0.003663358 0.000006873 0.000097059 0.000308472 -0.001314372 -0.000475756 -0.003362541 -0.000444993 0.003363852 0.002697852 0.000334882 0.004738871 -0.002215564 0.000046114 0.010481067 0.005987830 -0.009508712 -0.009166335 -0.008071948 0.003335972 0.055514174 0.011116573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.419486338986 -557.419508389843 -0.000022050857 -557.419508139594 0.000000250250 -557.419508505237 -0.000000365643 -557.419508530873 -0.000000025636 -557.419508540712 -0.000000009839 -557.419508541253 -0.000000000541 -557.419508541281 -0.000000000028 -557.419508541285 -0.000000000004 -557.419508541 9 5.545143096064e+02 -2.896417022268e+03 9.848759446100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.734991 -14.025145 -10.009447 -9.922175 -9.921931 -9.916976 -9.913034 -9.910508 -9.909914 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1.11253 0.30378 0.42494 0.32061 1.15916 0.83125 0.82865 0.72583 1.07719 1.05283 1.00450 0.37412 0.32772 0.23316 1.17440 0.81394 0.72419 0.52642 0.84077 0.85279 0.86318 0.05884 -0.00110 0.00798 1.17447 0.81379 0.75565 0.46405 0.91493 0.89660 0.74009 -0.13986 -0.15721 0.18911 1.17427 0.81422 0.72423 0.71595 0.92065 0.86322 0.91485 0.24957 0.14575 0.22367 1.17426 0.81424 0.72324 0.72059 0.89660 0.95435 0.85180 0.19440 0.25317 0.13783 1.17426 0.81424 0.72276 0.72387 0.89202 0.92955 0.88212 0.19448 0.22617 0.17680 1.17434 0.81383 0.75011 0.47824 0.89934 0.90468 0.80075 -0.05758 -0.14010 0.24270 1.17437 0.81399 0.75112 0.56847 0.91455 0.94543 0.75899 -0.01057 0.20800 0.26327 1.17439 0.81401 0.75282 0.54800 0.91081 0.94009 0.76083 0.00159 0.21705 0.26111 1.17441 0.81409 0.75467 0.53801 0.93320 0.92185 0.74951 0.11293 0.01910 0.24117 1.17440 0.81414 0.75373 0.53634 0.93384 0.91608 0.76074 0.11505 0.00519 0.23987 1.17457 0.81389 0.78924 0.30720 0.83529 0.82554 0.81074 0.15218 0.15879 0.04602 0.51155 0.26900 0.51311 0.27633 0.51122 0.27096 0.51119 0.28285 0.51133 0.28956 0.50524 0.20162 0.51107 0.28052 0.51098 0.28111 0.51505 0.22305 0.51900 0.23158 0.51575 0.22880 0.51621 0.25540 0.51575 0.25138 0.49040 0.17962 0.48819 0.18265 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.262629 -0.614400 0.138589 0.348401 -0.746383 -0.720480 -0.736257 0.133680 -0.387601 -0.380699 -0.258937 -0.249382 0.086555 0.219449 0.210559 0.217815 0.205967 0.199102 0.293138 0.208413 0.207911 0.261907 0.249418 0.255453 0.228393 0.232872 0.329986 0.329163 0.00000 7.44429205e-01 5.39070436e-02 -1.25475789e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8922 0.1370 -3.1893 3.7109 -76.5218 -70.9134 -78.9463 -2.9253 3.6277 9.9660 -1.0614 4.5471 -3.4858 -2.9253 3.6277 9.9660 55.8349 -35.5545 3.5450 15.2259 2.4108 0.0872 6.8145 -15.5731 -19.8213 -8.1923 -1357.0360 -1288.1837 -351.8876 36.7863 21.3447 90.2647 0.5728 11.8081 -54.0812 -443.9763 -330.2065 -261.1152 -5.9754 36.8717 24.0464 0 -557.4195085 7.514E-9 3.216E-5 -0.7890923,3.3806812,-2.5915889,-2.1748691,2.6970692,7.4094742 C01 [X(C11H15N1O1)] 0.7444292 0.053907 -1.2547579 @ -0.000060793 -0.000016203 0.000067326 0.000049981 -0.000000940 -0.000009787 -0.000058473 -0.000021652 -0.000021819 -0.000045902 -0.000008883 0.000110673 0.000047742 0.000066234 -0.000034289 -0.000000840 -0.000035451 -0.000001666 0.000003901 0.000005865 0.000005057 -0.000046770 -0.000089100 -0.000046988 -0.000017721 0.000031255 0.000009130 0.000058772 0.000015059 -0.000041094 0.000017215 0.000016499 -0.000002698 0.000019968 -0.000034390 0.000001782 -0.000037416 0.000091566 -0.000021073 0.000005353 -0.000002029 0.000016359 0.000050043 0.000003024 0.000008070 -0.000001428 0.000012059 -0.000020483 0.000023591 0.000019777 0.000020576 -0.000008420 0.000009197 -0.000000095 -0.000008537 -0.000017872 -0.000019537 0.000007231 0.000010553 -0.000009269 -0.000002089 0.000017326 -0.000035729 0.000026900 -0.000057191 0.000024263 -0.000021730 0.000015809 0.000000901 -0.000004853 -0.000009833 0.000015950 0.000012237 -0.000003744 0.000008381 0.000012365 -0.000005340 0.000001161 0.000004718 0.000000149 -0.000040478 -0.000025046 -0.000011743 0.000015377 162.12379999999996 AuxInfo=1/0/N:5,6,7,12,11,10,9,8,4,13,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s2s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000282990 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:5,6,7,12,11,10,9,8,4,13,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s2s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20048.inp" -scrdir="/scratch/" chk=000282990-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 000282990 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000056 0.013605 0.003523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.348053e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.6072257206 160 372 160 48 48 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 28 28 28 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 0 162.12379999999996 AuxInfo=1/0/N:5,6,7,12,11,10,9,8,4,13,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s2s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313019 0.000000 3.415575 4.215510 0.000000 3.260684 3.629123 1.555418 0.000000 4.967651 5.632358 1.555847 2.576749 0.000000 3.169257 4.763470 1.561924 2.542222 2.515707 0.000000 3.374594 3.728816 1.558511 2.572248 2.497111 2.557028 0.000000 2.472555 2.440194 2.642959 1.435907 3.933002 3.309904 3.119732 0.000000 4.568269 4.763109 2.573265 1.421823 2.861347 3.511078 3.751799 2.428279 0.000000 3.470703 2.943617 3.935611 2.480131 5.035046 4.584409 4.473650 1.422075 2.787406 0.000000 5.178711 5.049378 3.897120 2.490679 4.260036 4.731985 4.942661 2.830912 1.411887 2.423182 0.000000 4.737767 4.299084 4.443747 2.889628 5.186281 5.183781 5.245990 2.472637 2.441938 1.409108 1.409187 0.000000 1.268807 1.388414 3.186424 2.624055 4.695497 3.506917 3.101378 1.517927 3.870312 2.469453 4.340515 3.798075 0.000000 5.395654 6.196230 2.179167 3.520315 1.105089 2.763190 2.652829 4.776672 3.958329 5.986411 5.361499 6.247166 5.293425 0.000000 5.456157 6.315557 2.224648 2.907176 1.105269 2.732258 3.487500 4.325063 2.794200 5.273598 4.120464 5.211132 5.250555 1.776225 0.000000 5.533553 5.764627 2.222780 2.831449 1.106260 3.505539 2.800997 4.139299 2.852269 5.088219 4.124464 5.104006 5.028818 1.786696 1.796392 0.000000 3.827603 5.473287 2.206952 2.788580 2.766627 1.106128 3.523298 3.664413 3.365913 4.727434 4.499376 5.088599 4.138179 3.154406 2.522578 3.777733 0.000000 3.866719 5.493961 2.196109 3.505566 2.720097 1.106848 2.777062 4.312396 4.435156 5.638863 5.731609 6.251503 4.335930 2.504346 3.001470 3.765696 1.791323 0.000000 2.230820 4.155328 2.211810 2.798771 3.492889 1.101451 2.830532 3.062723 3.961252 4.317742 4.994315 5.150364 2.864373 3.762746 3.773326 4.383945 1.792512 1.797477 0.000000 4.093918 4.666305 2.187213 3.521476 2.657047 2.808293 1.105932 4.182668 4.603790 5.557728 5.885708 6.296246 4.056162 2.333336 3.660763 3.061379 3.803092 2.572576 3.211176 0.000000 4.060212 3.781186 2.210880 2.808587 2.786778 3.528596 1.106182 3.309071 3.772299 4.481844 4.845860 5.150195 3.471439 3.053313 3.837401 2.635938 4.384289 3.805582 3.837279 1.789362 0.000000 2.547727 2.938122 2.228442 2.901293 3.485625 2.803460 1.100464 2.942384 4.259239 4.296871 5.291998 5.316222 2.404880 3.652914 4.380989 3.849101 3.840520 3.095443 2.631903 1.773527 1.794063 0.000000 5.368249 5.706282 2.749631 2.174177 2.417974 3.663642 4.025003 3.425680 1.092381 3.879330 2.151085 3.416611 4.781713 3.494990 2.082412 2.345155 3.389048 4.413855 4.365753 4.680563 4.040530 4.743193 0.000000 3.565070 2.717955 4.813642 3.464321 6.026482 5.343451 5.154027 2.173902 3.883581 1.096372 3.418119 2.169869 2.607723 6.925650 6.314718 6.094497 5.548477 6.376628 4.889109 6.236631 5.163298 4.773485 4.975595 0.000000 6.254259 6.116671 4.747225 3.470954 4.827563 5.564905 5.856380 3.926571 2.174078 3.423899 1.095856 2.179518 5.436022 5.925831 4.518587 4.593324 5.198740 6.516943 5.928917 6.738524 5.703517 6.301134 2.464708 4.334002 0.000000 5.586621 4.980377 5.538856 3.984739 6.242948 6.240343 6.309108 3.462451 3.441629 2.178652 2.185327 1.095165 4.646775 7.315809 6.216664 6.107964 6.090860 7.319294 6.158022 7.371042 6.161959 6.334050 4.325882 2.502882 2.528305 0.000000 3.232291 1.018505 4.489103 3.731698 5.754397 5.305447 3.993304 2.598364 4.667987 2.810018 4.803427 4.014220 2.108561 6.394918 6.457349 5.693653 5.973269 6.066538 4.854867 4.986983 3.763729 3.402265 5.616665 2.591995 5.810665 4.612127 0.000000 2.537377 1.020312 4.933524 4.534967 6.383896 5.310521 4.270700 3.381561 5.735154 3.883257 6.051343 5.262981 2.079984 6.833278 7.106893 6.573398 6.089284 5.927411 4.580294 5.068754 4.395939 3.319645 6.656074 3.506094 7.122516 5.889947 1.762973 0.000000 C11H15NO 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 0 162.12379999999996 AuxInfo=1/0/N:5,6,7,12,11,10,9,8,4,13,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28O1NCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s2s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9037475 0.8359888 0.5137179 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= 5886 NPrTT= 29721 LenC2= 5638 LenP2D= 19546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.84D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.099244167124 -557.049108563606 0.050135603518 -557.272897922501 -0.223789358896 -557.236424442101 0.036473480400 -557.381214626528 -0.144790184427 -557.418775172208 -0.037560545679 -557.419277573149 -0.000502400942 -557.419443395124 -0.000165821974 -557.419457463127 -0.000014068003 -557.419459025282 -0.000001562155 -557.419517223854 -0.000058198572 -557.419517410132 -0.000000186279 -557.419517330712 0.000000079421 -557.419517471719 -0.000000141007 -557.419517480093 -0.000000008374 -557.419517480724 -0.000000000631 -557.419517480753 -0.000000000030 -557.419517480776 -0.000000000022 -557.419517481 18 5.545142982924e+02 -2.896416895954e+03 9.848758544605e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048439. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.42D+02 7.44D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 5.90D+01 1.46D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 2.15D-01 4.99D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 5.68D-05 9.67D-04. 44 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 7.70D-09 9.13D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 7.44D-13 1.11D-07. 3 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 5.83D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.933 5.008 143.524 -4.648 0.729 87.247 256.549 11.231 266.405 -18.724 -8.481 154.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1269.400S 2018-03-30T18:14:45.000+02:00 -18.73499 -14.02515 -10.00945 -9.92217 -9.92193 -9.91698 -9.91303 -9.91050 -9.90991 -9.90421 -9.87953 -9.87506 -9.86318 -0.94731 -0.83052 -0.78469 -0.73380 -0.69083 -0.66783 -0.61113 -0.60276 -0.58620 -0.55035 -0.52976 -0.50316 -0.48301 -0.45668 -0.42007 -0.41790 -0.40059 -0.38671 -0.38307 -0.36923 -0.35662 -0.35355 -0.33738 -0.33107 -0.32364 -0.31688 -0.31385 -0.30584 -0.28258 -0.27873 -0.26925 -0.23540 -0.22940 -0.22255 -0.20180 -0.05831 -0.04084 -0.01248 0.05992 0.08430 0.09233 0.09853 0.10777 0.11347 0.12304 0.13176 0.14099 0.14345 0.14876 0.15340 0.16709 0.17099 0.17370 0.18276 0.18940 0.20204 0.20996 0.22137 0.23056 0.23359 0.25115 0.25235 0.26212 0.27466 0.28048 0.29128 0.29814 0.29930 0.31620 0.32627 0.32947 0.33278 0.35118 0.36463 0.37349 0.38114 0.38527 0.39957 0.40321 0.40753 0.42030 0.42451 0.42898 0.44118 0.45326 0.46491 0.47165 0.48823 0.49761 0.49915 0.52075 0.53852 0.54821 0.55321 0.58426 0.58996 0.62151 0.62505 0.66849 0.69697 0.70901 0.73079 0.75131 0.80960 0.81940 0.85397 0.88622 0.91281 0.92020 0.93983 0.95641 0.97012 0.98081 1.00089 1.01267 1.03842 1.06748 1.10139 1.11453 1.12243 1.14825 1.16001 1.16907 1.19489 1.21110 1.23188 1.26192 1.27949 1.31633 1.32260 1.42118 1.44228 1.49781 1.74635 22.31784 22.51529 22.57143 22.57592 22.60074 22.64876 22.65475 22.68426 22.71227 22.71996 22.79227 31.45040 41.57723 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.262595 -0.614409 0.138439 0.348444 -0.746400 -0.720583 -0.736158 0.133649 -0.387527 -0.380739 -0.259061 -0.249334 0.086620 0.219469 0.210557 0.217811 0.205969 0.199134 0.293150 0.208410 0.207905 0.261890 0.249398 0.255470 0.228442 0.232846 0.330007 0.329196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.262595 0.044795 0.138439 0.348444 -0.098562 -0.022330 -0.057952 0.133649 -0.138129 -0.125269 -0.030619 -0.016488 0.086620 0.00000 6.29455354e-01 4.47746552e-01 -1.23889232e+00 1.43932994e+02 5.00810575e+00 1.43524283e+02 -4.64837910e+00 7.29162466e-01 8.72469640e+01 -10.1826 -9.4531 -7.0145 -0.0008 -0.0002 0.0003 70.0946 79.6206 94.4004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.0838 79.6061 94.3861 148.9770 178.8199 203.4434 238.5358 254.4377 278.2380 297.1472 314.9858 352.4958 364.1084 370.6284 398.9468 465.5704 520.8859 529.7046 547.5909 565.0001 597.7145 602.4177 668.5058 726.2460 753.0255 770.7094 783.5095 838.5947 885.1259 920.7647 928.7037 948.3079 958.7133 992.5179 1017.0151 1033.1055 1047.7271 1053.7951 1069.3262 1128.0475 1138.0439 1181.4359 1200.5418 1217.5660 1257.5921 1282.8296 1319.2944 1361.1117 1373.1637 1378.6704 1403.7024 1423.0382 1455.7744 1463.1238 1472.8143 1477.5249 1485.8851 1497.9094 1507.3705 1575.4985 1580.9690 1601.6251 1622.5221 2970.7451 2973.5020 2983.3631 3061.4466 3065.9092 3070.0342 3075.5656 3102.9158 3112.3148 3123.7510 3134.1728 3157.6619 3175.5981 3511.9908 3671.0612 4.3824 3.3904 3.6002 2.7027 5.2096 1.2395 1.5034 1.7779 2.8685 2.8500 1.2107 2.6467 3.1192 3.0588 2.3628 3.1583 2.4050 1.4598 2.2077 3.0978 4.4029 1.2852 4.6704 4.2470 4.0311 1.4929 3.4910 2.7367 1.4388 1.7519 1.6281 1.2432 1.3836 1.3307 1.4718 1.3997 2.8152 2.7447 2.3437 1.9721 1.8415 1.0963 2.9298 2.2745 2.6952 1.5423 4.4200 7.4222 1.2322 1.1784 1.2123 1.9981 1.0676 1.2454 1.0574 1.6654 1.0681 1.0815 1.0620 6.1393 1.9935 4.9167 2.3509 1.0356 1.0359 1.0378 1.0998 1.0994 1.0999 1.0981 1.0998 1.0963 1.0857 1.0903 1.0969 1.0949 1.0446 1.1045 0.0127 0.0127 0.0189 0.0353 0.0981 0.0302 0.0504 0.0678 0.1308 0.1483 0.0708 0.1938 0.2436 0.2476 0.2216 0.4033 0.3845 0.2413 0.3900 0.5826 0.9268 0.2748 1.2298 1.3198 1.3468 0.5225 1.2627 1.1339 0.6641 0.8751 0.8273 0.6587 0.7493 0.7723 0.8969 0.8802 1.8208 1.7958 1.5790 1.4786 1.4052 0.9016 2.4880 1.9866 2.5114 1.4954 4.5327 8.1016 1.3689 1.3197 1.4074 2.3840 1.3331 1.5708 1.3514 2.1421 1.3894 1.4297 1.4217 8.9785 2.9358 7.4310 3.6464 5.3846 5.3964 5.4424 6.0729 6.0888 6.1077 6.1199 6.2388 6.2565 6.2420 6.3103 6.4438 6.5056 7.5913 8.7696 8.6631 2.5626 0.8055 2.2988 6.9832 0.3363 0.6824 0.9796 0.0856 0.9041 0.3359 0.5578 0.9073 3.9397 1.1701 1.3990 33.3364 105.1995 38.1740 5.3534 20.2315 60.0486 4.3517 44.7232 6.2253 54.1671 6.9187 6.8515 0.4195 1.9899 3.3394 0.6133 2.0208 0.1039 0.7515 0.4107 15.6561 4.3037 12.6231 4.1088 1.2970 0.3008 4.7572 5.9956 29.3296 1.9926 154.7467 21.3549 30.8101 25.6948 16.3524 7.0803 0.5682 16.4464 2.5584 14.0705 10.4608 8.8371 22.4507 16.0501 65.1285 20.3836 265.3728 33.3130 44.4876 37.6015 12.7134 9.5227 45.7042 89.9536 0.1663 18.8712 0.7801 12.3915 27.3500 16.9377 38.7830 23.1744 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.20 -0.06 -0.15 0.29 0.02 0.19 -0.02 0.02 0.03 -0.01 -0.01 0.01 -0.03 0.05 0.15 0.01 -0.07 0.01 -0.06 0.10 -0.05 -0.01 -0.01 0.02 0.00 -0.01 -0.06 -0.01 0.00 -0.01 0.00 -0.01 -0.11 0.00 0.00 -0.08 0.01 -0.01 0.01 -0.04 0.07 0.18 0.02 0.01 0.21 -0.08 0.11 0.16 0.06 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