Gaussian 09 GINC-KIMIK2072 CBGUSER 000295171 EM64L-G09RevD.01 16-Apr-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 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,7,8,11,12,16,17,14,15,6,9,13,10,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2;s1;s7s9;s8s9;s3;s10;s10;s13s14;s13s15;s1s4s5;s2;s3;s7;s8;s11;s12;s5;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1471.inp" -scrdir="/scratch/" chk=000295171.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 000295171 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 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 R34 R35 R36 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 19 19 19 20 20 20 10 18 9 19 13 20 18 6 18 25 7 8 11 21 12 22 11 12 14 15 23 24 16 17 16 26 17 27 28 29 30 31 32 33 34 35 1.4064 1.4018 1.3787 1.4473 1.3785 1.4478 1.2083 1.4363 1.3921 1.0239 1.4047 1.412 1.3981 1.0889 1.3862 1.097 1.3987 1.4125 1.4077 1.3938 1.0855 1.0896 1.4146 1.3995 1.3869 1.0889 1.3997 1.093 1.0887 1.0858 1.0936 1.0936 1.0983 1.0937 1.0981 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 10 9 13 6 6 18 5 5 7 6 6 11 6 6 12 2 2 11 1 1 14 7 7 9 8 8 9 3 3 16 10 10 16 10 10 17 13 13 14 13 13 15 1 1 4 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 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 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 18 25 25 7 8 8 11 21 21 12 22 22 11 12 12 14 15 15 9 23 23 9 24 24 16 17 17 16 26 26 17 27 27 14 28 28 15 29 29 4 5 5 30 31 32 31 32 32 33 34 35 34 35 35 120.1668 117.7541 117.7555 124.4075 117.5033 118.0524 117.3505 122.0077 120.6407 119.9859 120.8872 119.1269 119.6412 120.3791 119.9797 125.8343 112.5779 121.5877 112.6988 124.1642 123.0301 118.8657 119.5455 121.5888 119.2787 121.353 119.3682 112.2822 125.677 122.0408 118.4437 119.9368 121.6184 118.5002 120.9324 120.5595 118.9919 119.3593 121.6483 118.9896 121.6313 119.379 124.6888 105.3349 129.9746 110.405 110.4056 101.684 112.0557 110.9161 110.9181 110.3713 101.6971 110.3882 110.9704 112.0126 110.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 19 19 9 9 9 20 20 13 13 13 18 18 25 25 6 6 25 25 5 5 8 8 5 5 7 7 6 6 21 21 6 6 22 22 2 2 12 12 2 2 11 11 1 1 15 15 1 1 14 14 3 3 17 17 3 3 16 16 10 10 26 26 10 10 27 27 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 10 10 18 18 9 9 19 19 19 13 13 20 20 20 6 6 6 6 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 14 15 4 5 11 12 30 31 32 16 17 33 34 35 7 8 7 8 1 4 1 4 11 21 11 21 12 22 12 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 29 149.3068 -34.3589 5.7156 -174.7172 0.0164 -179.9886 62.2244 -62.2375 179.9922 -179.3341 0.659 -62.5241 179.6532 61.8466 176.3661 -4.0022 -1.3818 178.2498 -177.5163 2.0192 0.2202 179.7558 179.5774 -0.4124 -0.0596 179.9507 -179.6196 0.3958 0.0002 -179.9844 0.0739 -179.9526 -179.9361 0.0374 0.0426 -179.9891 -179.9727 -0.0044 179.9635 -0.0095 -0.0311 179.9959 179.9772 0.0082 -0.0275 -179.9965 175.675 -3.9411 -0.7074 179.6766 -175.6561 5.363 0.3097 -178.6712 179.8516 0.1055 -0.1419 -179.888 179.7494 -0.3676 -0.2581 179.6249 0.6029 -179.657 -179.7878 -0.0478 0.1743 -179.7114 179.1592 -0.7266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 8797 LenP2D= 28134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.30D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00430 0.01027 0.01072 0.01122 0.01394 0.01685 0.01756 0.01943 0.01959 0.01974 0.01987 0.02011 0.02033 0.02053 0.02058 0.02069 0.02080 0.02092 0.02098 0.02109 0.02125 0.02140 0.02160 0.02187 0.02302 0.02559 0.06317 0.09912 0.09936 0.10595 0.10604 0.14206 0.15036 0.15888 0.15975 0.15994 0.16000 0.16001 0.16003 0.16013 0.16025 0.16041 0.16071 0.16126 0.16183 0.16962 0.21555 0.22040 0.22369 0.22963 0.23065 0.23371 0.23693 0.24202 0.24411 0.24959 0.25068 0.25325 0.26599 0.27336 0.31730 0.32546 0.33878 0.33907 0.34351 0.34394 0.34402 0.34450 0.34615 0.34722 0.34874 0.34924 0.34962 0.35266 0.35324 0.35764 0.38468 0.38730 0.39576 0.40917 0.41476 0.41699 0.42573 0.43020 0.43827 0.43953 0.44658 0.44983 0.45609 0.46395 0.46413 0.47321 0.47861 0.49256 0.50442 0.56651 0.61889 0.74828 RFO step: Lambda=-5.05682398D-09. 1 2 0.00094494 0.00000076 0.00000026 0.00000001 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 R34 R35 R36 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 A56 A57 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 2.69765 2.68425 2.65517 2.76562 2.65469 2.76672 2.36973 2.69246 2.61050 1.93141 2.67607 2.68772 2.66668 2.07395 2.65489 2.06287 2.67672 2.67745 2.67507 2.66638 2.06694 2.06771 2.68071 2.67418 2.65271 2.06729 2.67481 2.06043 2.06693 2.06735 2.09366 2.09361 2.07843 2.09324 2.07848 2.09322 2.16895 2.04812 2.04781 2.23022 2.04815 2.00480 2.05293 2.14829 2.08196 2.11172 2.09283 2.07863 2.08937 2.08906 2.10476 2.17852 2.01671 2.08796 1.97704 2.19836 2.10779 2.08531 2.07903 2.11885 2.11005 2.10509 2.06804 2.01198 2.17975 2.09145 2.09352 2.07975 2.10991 2.07814 2.10181 2.10323 2.09317 2.07448 2.11554 2.10231 2.11408 2.06680 2.20319 1.84836 2.23164 1.94429 1.94401 1.83579 1.91174 1.91325 1.91333 1.94355 1.83551 1.94342 1.91426 1.91149 1.91425 -3.13306 0.00823 -0.01049 3.13126 -0.00136 3.14006 1.07209 -1.06812 -3.13959 3.13991 -0.00149 -1.06682 -3.13899 1.07211 3.13755 -0.00281 -0.00079 -3.14115 -3.13823 0.00353 0.00018 -3.14125 -3.13956 0.00150 0.00085 -3.14128 3.13958 -0.00102 -0.00076 -3.14136 -0.00017 3.14145 -3.14123 0.00039 -0.00001 -3.14109 3.14059 -0.00050 3.14081 -0.00081 -0.00060 3.14096 -3.14074 0.00036 0.00069 -3.14140 3.14006 -0.00061 -0.00125 3.14126 -3.14019 0.00101 0.00108 -3.14090 -3.14043 0.00051 0.00099 -3.14125 3.14024 -0.00197 -0.00115 3.13982 0.00020 -3.14072 3.14086 -0.00007 0.00012 -3.14087 -3.14108 0.00112 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00072 0.00087 -0.00023 -0.00019 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00006 0.00007 0.00006 0.00008 -0.00008 -0.00004 -0.00009 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00014 0.00012 0.00000 -0.00002 -0.00014 -0.00022 0.00002 -0.00006 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00007 0.00009 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 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-0.00003 -0.00025 -0.00027 0.00005 0.00003 -0.00006 -0.00007 0.00002 0.00001 0.00007 0.00008 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00009 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00159 0.00202 -0.00018 -0.00016 0.00000 -0.00003 -0.00014 -0.00012 -0.00013 0.00003 -0.00005 -0.00013 -0.00013 -0.00014 -0.00005 -0.00008 0.00002 -0.00001 0.00001 0.00003 -0.00006 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00005 0.00005 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00035 0.00035 -0.00005 -0.00005 -0.00038 -0.00049 0.00007 -0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00007 0.00005 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00007 0.00008 2.69764 2.68434 2.65515 2.76565 2.65467 2.76674 2.36971 2.69245 2.61051 1.93141 2.67606 2.68772 2.66668 2.07395 2.65487 2.06286 2.67672 2.67746 2.67508 2.66635 2.06694 2.06771 2.68073 2.67417 2.65267 2.06729 2.67482 2.06044 2.06694 2.06736 2.09366 2.09361 2.07843 2.09324 2.07848 2.09321 2.16893 2.04810 2.04778 2.23021 2.04818 2.00479 2.05295 2.14828 2.08196 2.11173 2.09284 2.07862 2.08937 2.08907 2.10475 2.17852 2.01672 2.08794 1.97705 2.19834 2.10780 2.08531 2.07903 2.11885 2.11006 2.10511 2.06802 2.01198 2.17977 2.09144 2.09352 2.07972 2.10995 2.07814 2.10182 2.10322 2.09317 2.07443 2.11558 2.10230 2.11408 2.06680 2.20318 1.84834 2.23166 1.94426 1.94399 1.83579 1.91176 1.91327 1.91335 1.94352 1.83551 1.94341 1.91427 1.91150 1.91426 -3.13148 0.01024 -0.01067 3.13110 -0.00136 3.14003 1.07195 -1.06825 -3.13972 3.13994 -0.00154 -1.06696 -3.13912 1.07196 3.13750 -0.00289 -0.00077 -3.14115 -3.13822 0.00355 0.00012 -3.14130 -3.13960 0.00148 0.00083 -3.14128 3.13963 -0.00097 -0.00074 -3.14134 -0.00017 3.14145 -3.14125 0.00037 -0.00002 -3.14109 3.14057 -0.00050 3.14079 -0.00082 -0.00059 3.14097 -3.14071 0.00037 0.00069 -3.14141 3.14041 -0.00026 -0.00130 3.14121 -3.14057 0.00052 0.00116 -3.14093 -3.14046 0.00046 0.00103 -3.14123 3.14031 -0.00192 -0.00117 3.13979 0.00020 -3.14071 3.14085 -0.00006 0.00008 -3.14089 -3.14101 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.003546 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.826267e-09 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 R34 R35 R36 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 19 19 19 20 20 20 10 18 9 19 13 20 18 6 18 25 7 8 11 21 12 22 11 12 14 15 23 24 16 17 16 26 17 27 28 29 30 31 32 33 34 35 1.4275 1.4204 1.4051 1.4635 1.4048 1.4641 1.254 1.4248 1.3814 1.0221 1.4161 1.4223 1.4111 1.0975 1.4049 1.0916 1.4165 1.4168 1.4156 1.411 1.0938 1.0942 1.4186 1.4151 1.4038 1.094 1.4154 1.0903 1.0938 1.094 1.1079 1.1079 1.0999 1.1077 1.0999 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 9 13 6 6 18 5 5 7 6 6 11 6 6 12 2 2 11 1 1 14 7 7 9 8 8 9 3 3 16 10 10 16 10 10 17 13 13 14 13 13 15 1 1 4 2 2 2 30 30 31 3 3 3 33 33 34 1 2 3 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 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 18 25 25 7 8 8 11 21 21 12 22 22 11 12 12 14 15 15 9 23 23 9 24 24 16 17 17 16 26 26 17 27 27 14 28 28 15 29 29 4 5 5 30 31 32 31 32 32 33 34 35 34 35 35 124.2716 117.3488 117.3311 127.7825 117.3504 114.8669 117.6244 123.0877 119.2878 120.9929 119.9105 119.0967 119.7119 119.6942 120.5939 124.8198 115.5491 119.6311 113.276 125.9565 120.7675 119.4792 119.1195 121.4013 120.8971 120.613 118.4899 115.2781 124.8907 119.8312 119.9497 119.1611 120.8891 119.0686 120.425 120.5064 119.9296 118.8588 121.2116 120.4533 121.1276 118.4191 126.2332 105.9032 127.8636 111.3993 111.3835 105.1828 109.5349 109.6211 109.6259 111.3573 105.167 111.3497 109.6788 109.5201 109.6784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 18 18 10 10 19 19 9 9 9 20 20 13 13 13 18 18 25 25 6 6 25 25 5 5 8 8 5 5 7 7 6 6 21 21 6 6 22 22 2 2 12 12 2 2 11 11 1 1 15 15 1 1 14 14 3 3 17 17 3 3 16 16 10 10 26 26 10 10 27 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 10 10 18 18 9 9 19 19 19 13 13 20 20 20 6 6 6 6 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 14 15 4 5 11 12 30 31 32 16 17 33 34 35 7 8 7 8 1 4 1 4 11 21 11 21 12 22 12 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 -179.5113 0.4715 -0.6011 179.4081 -0.0777 179.9122 61.426 -61.199 -179.8853 179.9038 -0.0855 -61.1245 -179.8509 61.4272 179.7685 -0.161 -0.045 -179.9745 -179.8074 0.202 0.0101 -179.9805 -179.8833 0.0857 0.0489 -179.982 179.8848 -0.0585 -0.0436 -179.9869 -0.0099 179.9919 -179.9792 0.0226 -0.0003 -179.9713 179.9425 -0.0285 179.9552 -0.0466 -0.0343 179.9639 -179.9509 0.0207 0.0396 -179.9888 179.9121 -0.0352 -0.0717 179.981 -179.9195 0.0581 0.0622 -179.9603 -179.9331 0.0295 0.0568 -179.9806 179.9227 -0.113 -0.0662 179.8982 0.0115 -179.9502 179.9578 -0.0039 0.0069 -179.9584 -179.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,7,8,11,12,16,17,14,15,6,9,13,10,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2;s1;s7s9;s8s9;s3;s10;s10;s13s14;s13s15;s1s4s5;s2;s3;s7;s8;s11;s12;s5;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.727130 0.000000 5.509438 12.826433 0.000000 2.313589 6.478587 6.382322 0.000000 2.221478 5.583858 7.663518 2.357741 0.000000 3.613861 4.147622 8.941738 2.991381 1.436262 0.000000 4.617705 3.712732 10.089696 4.374257 2.426930 1.404732 0.000000 4.326802 3.608975 9.222381 2.873171 2.491286 1.412022 2.447220 0.000000 6.371647 1.378742 11.554800 5.266142 4.210733 2.775365 2.408079 2.414945 0.000000 1.406432 8.909827 4.115324 2.807150 3.558908 4.884341 5.981737 5.378075 7.584917 0.000000 5.936097 2.472871 11.351089 5.352793 3.717439 2.427131 1.398074 2.823116 1.398656 7.265908 0.000000 5.699436 2.321955 10.573447 4.199631 3.747369 2.418999 2.813535 1.386230 1.412492 6.763641 2.453775 0.000000 4.142981 11.478685 1.378509 5.062141 6.289022 7.568871 8.715618 7.880946 10.196090 2.743092 9.976656 9.242186 0.000000 2.342608 9.979432 3.605998 4.108228 4.488996 5.884361 6.834906 6.530756 8.630947 1.407740 8.175715 7.910163 2.413831 0.000000 2.474333 9.219268 3.714879 2.795676 4.305578 5.444637 6.684297 5.626141 7.967124 1.393784 7.860177 6.967664 2.411813 2.462389 0.000000 3.625432 11.228245 2.319545 5.083425 5.807563 7.177519 8.186318 7.708861 9.897769 2.401061 9.511227 9.090123 1.414632 1.386910 2.828540 0.000000 3.721994 10.568672 2.471717 4.104830 5.677828 6.832458 8.072377 6.968848 9.335101 2.400776 9.252670 8.292654 1.399543 2.829465 1.399738 2.461830 0.000000 1.401773 6.476167 6.445346 1.208258 1.392075 2.502064 3.736718 2.972838 5.154244 2.434019 4.923239 4.357229 5.072981 3.592551 2.977217 4.786221 4.353493 0.000000 8.680701 1.447298 13.954927 7.685310 6.472831 5.070741 4.271040 4.829069 2.419519 9.945665 2.875305 3.662859 12.591184 10.935649 10.371994 12.236557 11.746426 7.528587 0.000000 6.436423 13.389538 1.447757 6.916364 8.497297 9.682091 10.911033 9.789130 12.175514 5.038327 12.107104 11.092158 2.419737 4.827805 4.270283 3.662283 2.872626 7.191252 14.592284 0.000000 4.613314 4.611635 10.111774 4.897848 2.645702 2.174744 1.088923 3.438060 3.393031 6.017645 2.149978 3.902454 8.752594 6.698735 6.890114 8.079286 8.250347 4.036392 4.933094 11.037532 0.000000 4.068278 4.476882 8.499831 2.146036 2.741572 2.182678 3.441111 1.097045 3.413824 4.887624 3.920147 2.155219 7.196525 6.121619 4.918794 7.182001 6.197480 2.668154 5.788220 8.962380 4.346232 0.000000 6.765753 2.781167 12.240841 6.380684 4.577712 3.408195 2.151687 3.908636 2.173763 8.133381 1.085535 3.443347 10.866731 8.961420 8.806595 10.322358 10.199827 5.862292 2.599579 13.048233 2.463406 5.005656 0.000000 6.431696 2.497260 10.982004 4.645818 4.649216 3.418545 3.902778 2.163503 2.166107 7.366279 3.429816 1.089626 9.691357 8.568122 7.399125 9.668178 8.657938 5.043091 3.943841 11.382885 4.991642 2.501438 4.331220 0.000000 2.288627 6.122017 7.766085 3.220027 1.023857 2.114074 2.577055 3.390345 4.747746 3.690432 3.971659 4.531678 6.412454 4.363817 4.673007 5.737963 5.987602 2.080078 6.833563 8.724870 2.351201 3.753458 4.649418 5.506895 0.000000 2.520011 9.920416 4.484910 4.566564 4.406337 5.813001 6.585114 6.643062 8.556587 2.167358 7.953485 7.989612 3.416632 1.088912 3.436571 2.166275 3.917855 3.816122 10.767024 5.793761 6.303308 6.396543 8.646938 8.742136 4.064645 0.000000 2.756464 8.548130 4.629562 2.242316 4.096144 5.026033 6.330262 4.999470 7.357561 2.168756 7.394679 6.277785 3.409597 3.449485 1.093021 3.921342 2.170186 2.756261 9.756499 4.952835 6.679440 4.209601 8.384429 6.619417 4.653568 4.330940 0.000000 4.506655 12.112030 2.492583 6.098677 6.646097 8.036674 8.965371 8.643774 10.770849 3.405149 10.311504 10.020247 2.167143 2.166376 3.916639 1.088664 3.435092 5.726905 13.072537 3.939694 8.771176 8.162897 11.073500 10.630003 6.467863 2.529008 5.009544 0.000000 4.615655 10.978029 2.779841 4.588762 6.410944 7.451216 8.743820 7.418408 9.807436 3.385309 9.849588 8.679434 2.175236 3.915255 2.151622 3.450428 1.085809 5.049700 12.215116 2.595852 9.010621 6.554798 10.832490 8.929147 6.821621 5.003576 2.488180 4.334632 0.000000 8.689171 2.096250 14.007184 7.860998 6.476233 5.133483 4.207825 5.063863 2.734539 9.980494 2.867143 4.029163 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13226 0.85942 0.94082 0.88846 0.99135 1.18926 1.28513 0.17903 0.39132 0.47589 1.13229 0.85938 0.94375 0.89199 0.96658 1.18044 1.30329 0.13594 0.37468 0.46996 1.13228 0.85938 0.94348 0.89205 1.03955 1.19021 1.22086 0.23531 0.35594 0.39210 1.13242 0.85925 0.97074 0.83360 1.29106 1.06337 1.07064 0.41170 0.22310 0.37428 1.15909 0.83118 0.81845 0.74985 0.95763 1.00398 1.16720 0.13171 0.20992 0.45180 1.17435 0.81411 0.76257 0.29887 0.81581 0.93072 0.84026 -0.09999 -0.19938 0.17183 1.17430 0.81408 0.74479 0.55502 0.91709 0.91882 0.80806 0.11257 0.16571 0.25228 1.17432 0.81408 0.75040 0.54331 0.95823 0.90440 0.77924 0.06722 0.09397 0.22674 1.17442 0.81402 0.77734 0.28900 0.79569 0.92962 0.82963 -0.06405 -0.05303 0.17919 1.17438 0.81406 0.77129 0.29636 0.74652 0.90455 0.91092 -0.06956 0.04991 0.02986 1.17427 0.81414 0.74606 0.50560 0.93468 0.90595 0.81875 0.07817 0.09839 0.26628 1.17433 0.81404 0.74966 0.55587 0.91885 0.92825 0.79079 0.03555 0.17107 0.23761 1.17443 0.81403 0.77806 0.29310 0.77190 0.88537 0.89447 -0.02263 0.03934 0.04864 1.17434 0.81407 0.75195 0.53755 0.92388 0.85993 0.85245 0.05510 0.21667 0.19580 1.17432 0.81406 0.75003 0.54198 0.93504 0.85487 0.85199 0.04442 0.15812 0.18411 1.17433 0.81410 0.75130 0.52777 0.93377 0.84874 0.85631 0.08064 0.16458 0.18330 1.17427 0.81411 0.74486 0.52462 0.91495 0.87449 0.86960 0.02354 0.21861 0.19870 1.17442 0.81428 0.79741 0.13150 0.83961 0.85494 0.81199 0.12635 0.09407 0.13284 1.17432 0.81428 0.75125 0.67979 0.78356 0.90269 0.96692 0.11907 0.16766 0.18183 1.17432 0.81428 0.75142 0.68041 0.92262 0.84731 0.88267 0.19919 0.12493 0.14342 0.51899 0.25312 0.50466 0.19572 0.51890 0.23491 0.51302 0.22950 0.48851 0.18215 0.51455 0.22719 0.50745 0.21016 0.51365 0.22755 0.51818 0.23410 0.51723 0.26142 0.51723 0.26145 0.51408 0.24138 0.51712 0.26039 0.51425 0.24212 0.51692 0.25922 1.1708 -1.8413 0.1203 2.1853 -81.3958 -110.4696 -116.3800 -18.6695 -9.5223 6.8365 21.3527 -7.7211 -13.6315 -18.6695 -9.5223 6.8365 99.4922 -8.3295 -23.2702 -8.5955 12.5799 29.6782 -22.6977 -2.3993 -13.1051 -17.9368 -10859.6916 -669.3646 -333.6764 -759.4442 -432.6276 -39.3492 -110.6180 -40.4529 -132.8615 -2299.8122 -2323.2348 -162.5054 75.0892 -8.1338 1.9293 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 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,7,8,11,12,16,17,14,15,6,9,13,10,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2;s1;s7s9;s8s9;s3;s10;s10;s13s14;s13s15;s1s4s5;s2;s3;s7;s8;s11;s12;s5;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.855014 0.000000 5.636543 13.230150 0.000000 2.386609 6.648661 6.676197 0.000000 2.236366 5.663496 7.830643 2.367989 0.000000 3.633066 4.239004 9.150550 3.027086 1.424786 0.000000 4.618381 3.763005 10.246708 4.419402 2.430321 1.416113 0.000000 4.410825 3.694266 9.564801 2.955139 2.503090 1.422280 2.449254 0.000000 6.462004 1.405056 11.888511 5.385589 4.260961 2.837461 2.442327 2.454690 0.000000 1.427533 9.129598 4.219881 2.970311 3.614665 4.964057 6.026946 5.553755 7.755859 0.000000 5.965270 2.500667 11.564596 5.430082 3.737649 2.460635 1.411146 2.838698 1.416457 7.351934 0.000000 5.794011 2.387216 10.955695 4.308988 3.770465 2.444870 2.811404 1.404908 1.416848 6.958172 2.449141 0.000000 4.239462 11.841262 1.404802 5.331364 6.426425 7.746943 8.844408 8.187511 10.493197 2.818245 10.159901 9.583775 0.000000 2.374617 10.224634 3.684605 4.356324 4.576975 5.992689 6.872214 6.766992 8.828026 1.415584 8.256878 8.159133 2.443346 0.000000 2.528660 9.507072 3.774798 2.903354 4.385543 5.563899 6.800410 5.820605 8.196270 1.410985 8.022000 7.199325 2.456917 2.457293 0.000000 3.684302 11.527108 2.384893 5.361444 5.917000 7.316612 8.252041 7.988995 10.140035 2.441006 9.626485 9.392115 1.418569 1.403753 2.838194 0.000000 3.788181 10.905862 2.500057 4.272874 5.776874 6.977898 8.200393 7.214105 9.604765 2.436196 9.434717 8.581300 1.415114 2.822916 1.415448 2.451952 0.000000 1.420446 6.617042 6.645585 1.254007 1.381417 2.519932 3.752018 3.049224 5.253051 2.517781 4.970586 4.450088 5.245483 3.726628 3.056078 4.943320 4.465681 0.000000 8.760749 1.463505 14.280379 7.833934 6.525864 5.141853 4.299599 4.903596 2.450589 10.105800 2.889446 3.724928 12.879251 11.093400 10.622373 12.442676 12.034691 7.635202 0.000000 6.541544 13.780747 1.464086 7.134653 8.632057 9.862837 11.061647 10.086722 12.490215 5.120305 12.316345 11.439808 2.450643 4.892522 4.304907 3.724384 2.889861 7.346014 14.923144 0.000000 4.571273 4.660900 10.175520 4.924196 2.642381 2.181700 1.097488 3.446008 3.432884 5.997232 2.168420 3.908880 8.792161 6.636735 6.959772 8.039341 8.315122 4.022200 4.952942 11.111412 0.000000 4.184391 4.560914 8.914367 2.242075 2.751830 2.180077 3.438073 1.091622 3.445505 5.115714 3.930314 2.174048 7.573381 6.436101 5.139689 7.547437 6.486509 2.764063 5.864522 9.314910 4.348100 0.000000 6.774852 2.797286 12.408164 6.456652 4.595528 3.442303 2.165616 3.932285 2.194799 8.188915 1.093776 3.450657 11.006952 8.988835 8.954739 10.379889 10.359148 5.900094 2.593280 13.225205 2.477107 5.023866 0.000000 6.543387 2.563086 11.428776 4.759734 4.672727 3.442722 3.905413 2.176380 2.164182 7.594023 3.431273 1.094183 10.090953 8.869788 7.654303 10.033842 8.987535 5.145447 4.022963 11.788205 5.002845 2.517688 4.346097 0.000000 2.243746 6.185268 7.837635 3.215133 1.022059 2.100639 2.574443 3.397186 4.788695 3.664565 3.982931 4.545186 6.453696 4.335928 4.701863 5.731807 6.018892 2.034785 6.864805 8.783824 2.338591 3.760531 4.655128 5.522530 0.000000 2.537840 10.138583 4.562007 4.832864 4.496183 5.914164 6.592415 6.881050 8.733566 2.170204 8.001748 8.230961 3.441906 1.093961 3.439492 2.178076 3.916709 3.957073 10.882269 5.863027 6.191984 6.720882 8.627448 9.041266 4.018928 0.000000 2.809612 8.847118 4.673899 2.211090 4.172925 5.149568 6.486226 5.159028 7.596314 2.176666 7.595106 6.487315 3.446453 3.445598 1.090334 3.928520 2.181558 2.792021 10.044950 4.964183 6.814173 4.351074 8.590830 6.830435 4.713359 4.337500 0.000000 4.555708 12.404669 2.565435 6.400016 6.751171 8.170329 9.005659 8.936353 11.006851 3.441225 10.402110 10.332655 2.169432 2.181316 3.931800 1.093774 3.435309 5.888911 13.254938 4.026055 8.687776 8.554611 11.091988 11.018608 6.442459 2.532165 5.022133 0.000000 4.681164 11.330678 2.792566 4.700658 6.502779 7.595019 8.889354 7.646790 10.085906 3.419476 10.052258 8.962582 2.190884 3.916774 2.161997 3.451451 1.093996 5.140131 12.534397 2.588729 9.105381 6.808361 11.023939 9.247414 6.862971 5.010449 2.489695 4.347871 0.000000 8.737655 2.133669 14.299886 7.986817 6.518937 5.196496 4.226161 5.136916 2.776054 10.107154 2.876883 4.094943 12.897767 11.029403 10.701836 12.394633 12.113859 7.689204 1.107917 14.998630 4.746594 6.136872 2.387267 4.521230 6.762966 10.757798 10.183362 13.168346 12.661758 0.000000 8.730848 2.133455 14.283479 7.981135 6.514345 5.192881 4.223023 5.133856 2.774190 10.097297 2.874565 4.092751 12.883227 11.017916 10.691222 12.380860 12.100846 7.683368 1.107892 14.981457 4.743430 6.133559 2.386109 4.519594 6.758227 10.747160 10.174386 13.153636 12.648582 1.809911 0.000000 9.754166 2.048090 15.216892 8.680531 7.527631 6.121912 5.366493 5.726072 3.328591 11.073467 3.962482 4.435155 13.821043 12.103992 11.518783 13.438091 12.923905 8.578653 1.099859 15.805142 6.049669 6.608985 3.686888 4.493051 7.917908 11.929053 10.884526 14.274109 13.370730 1.804313 1.804345 0.000000 6.549698 13.534069 2.133486 6.923995 8.548175 9.720266 10.956412 9.857424 12.273850 5.169371 12.169952 11.181881 2.773231 5.120846 4.223731 4.092275 2.874024 7.236181 14.710315 1.107693 11.068762 9.045344 13.104674 11.478266 8.772401 6.128651 4.751993 4.522571 2.381480 14.866810 14.739559 15.564103 0.000000 7.528452 14.865782 2.048396 8.223387 9.659399 10.915579 12.089296 11.172514 13.567201 6.101092 13.362786 12.530738 3.328496 5.716108 5.372893 4.433089 3.962727 8.395980 15.994928 1.099885 12.097357 10.410887 14.254663 12.887075 9.761664 6.610398 6.061030 4.494614 3.682470 16.058223 16.039632 16.886125 1.804791 0.000000 6.555057 13.553459 2.133384 6.932216 8.558649 9.733536 10.971251 9.871476 12.291602 5.173835 12.186966 11.198213 2.775260 5.124272 4.227858 4.094493 2.876995 7.244565 14.730947 1.107683 11.082771 9.057857 13.122411 11.494938 8.782248 6.132169 4.756318 4.523934 2.382724 14.776794 14.870590 15.585814 1.809392 1.804779 0.000000 1.7605555 0.0912476 0.0868518 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 8706 LenP2D= 27784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -934.702412282017 -934.681389166958 0.021023115060 -934.907162190076 -0.225773023119 -934.962990476185 -0.055828286108 -935.034643025196 -0.071652549011 -935.037624556524 -0.002981531328 -935.038105775043 -0.000481218519 -935.038188322261 -0.000082547218 -935.038192267148 -0.000003944888 -935.038236511798 -0.000044244650 -935.038236566240 -0.000000054441 -935.038236748757 -0.000000182517 -935.038236813732 -0.000000064975 -935.038236826408 -0.000000012676 -935.038236827234 -0.000000000827 -935.038236827277 -0.000000000042 -935.038236827292 -0.000000000015 -935.038236827 17 9.315268446817e+02 -4.968084445626e+03 1.709556957976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.60614866e-01 -7.24442464e-01 4.73273119e-02 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 8 8 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 1 1 0.002329233 -0.009907163 -0.002682616 0.008492238 0.007512581 0.002284896 -0.011187691 -0.001074934 -0.003341654 0.000497647 0.062579827 0.019028546 0.007850823 0.012398105 0.005085489 -0.017401533 -0.010426846 -0.003505248 -0.002920598 -0.001090066 -0.000579423 -0.013093164 0.009539305 0.002464007 -0.003311071 0.013799329 0.003994941 0.003027244 -0.008522068 -0.005847825 0.005085210 -0.003953534 -0.001143257 0.002231657 -0.003428361 -0.000809317 -0.003338098 -0.008707018 -0.009380346 0.001265423 -0.000630922 0.000570383 0.006312365 0.004909719 0.008278760 -0.001032458 0.000344991 -0.000347723 -0.003551432 0.003415895 0.002043131 0.016075680 -0.064624751 -0.020549961 0.003406617 0.013530444 0.003941508 -0.009411296 -0.006429376 -0.008206586 -0.002376780 -0.004687575 -0.001369184 0.002577236 -0.003832196 -0.001189675 0.004436778 -0.003289806 -0.000910986 0.001746504 0.001770845 0.000507945 -0.003532356 0.003697301 0.001030658 0.002200561 -0.001894625 -0.001145044 -0.002142546 -0.001661976 -0.001057407 -0.003152156 -0.000339898 -0.001097507 -0.002058866 0.003542608 0.003132834 0.003182544 -0.005444457 -0.007202124 0.003087934 -0.008461219 0.003256028 0.006568679 -0.005119802 -0.001407548 -0.000086153 0.001708379 0.009269115 -0.003265236 0.005804177 0.005134638 0.001487063 0.008973087 0.001750554 0.064624751 0.010812318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.051285374052 -935.051335888017 -0.000050513965 -935.051336076884 -0.000000188867 -935.051336042626 0.000000034258 -935.051336145307 -0.000000102681 -935.051336146673 -0.000000001366 -935.051336146724 -0.000000000051 -935.051336146763 -0.000000000039 -935.051336147 8 9.306091164321e+02 -4.924485427969e+03 1.688222341144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.815752 -18.792792 -18.791564 -18.757954 -14.051028 -10.059251 -9.968051 -9.964155 -9.963551 -9.956526 -9.952550 -9.950536 -9.916944 -9.913494 -9.911030 -9.909164 -9.907182 -9.906723 -9.905510 -9.905173 -1.019651 -0.968241 -0.966935 -0.945072 -0.877898 -0.782260 -0.773401 -0.703915 -0.687382 -0.685065 -0.678867 -0.648030 -0.630078 -0.590647 -0.574612 -0.561169 -0.538954 -0.523534 -0.505278 -0.488346 -0.475373 -0.467020 -0.438260 -0.427838 -0.421244 -0.413816 -0.411859 -0.407431 -0.403799 -0.399854 -0.384930 -0.381114 -0.378096 -0.373216 -0.362890 -0.357536 -0.356060 -0.339909 -0.331633 -0.320595 -0.316061 -0.311699 -0.296834 -0.282543 -0.281329 -0.258499 -0.248418 -0.234088 -0.231563 -0.230048 -0.189842 -0.177036 -0.046998 -0.042632 -0.040281 -0.017799 0.009629 0.041280 0.044045 0.055405 0.059216 0.089027 0.090840 0.092431 0.105687 0.105923 0.106996 0.138817 0.141473 0.144932 0.151298 0.155745 0.159587 0.165710 0.166292 0.167220 0.168591 0.177145 0.184906 0.192721 0.193989 0.212940 0.215078 0.229294 0.230958 0.239406 0.245014 0.247262 0.255820 0.274556 0.280218 0.283182 0.286966 0.293619 0.295842 0.298040 0.298866 0.300321 0.306312 0.322682 0.330279 0.336488 0.351529 0.354373 0.356532 0.363525 0.366951 0.374688 0.378318 0.379385 0.393022 0.396614 0.400588 0.405823 0.407753 0.414318 0.421813 0.423065 0.430473 0.431615 0.438766 0.442144 0.444353 0.464960 0.480834 0.486256 0.492436 0.495896 0.510169 0.541656 0.567966 0.579163 0.591771 0.610757 0.615781 0.619481 0.629721 0.634694 0.650029 0.661643 0.692542 0.707438 0.721574 0.723533 0.760074 0.781069 0.781193 0.783595 0.798477 0.812237 0.815432 0.842008 0.860516 0.867989 0.903349 0.907221 0.916182 0.924777 0.935335 0.949906 0.964654 0.974902 0.997757 1.020804 1.027178 1.037473 1.041800 1.043668 1.044787 1.049580 1.077094 1.085537 1.121797 1.147832 1.160902 1.178498 1.188514 1.217686 1.262630 1.279137 1.320432 1.324529 1.402808 1.435389 1.465240 1.513708 1.704388 1.712630 1.788518 1.811840 22.256678 22.297265 22.387547 22.510852 22.512579 22.525809 22.536929 22.572158 22.572785 22.619237 22.622136 22.703663 22.708069 22.770559 22.776728 31.492177 41.515084 41.532933 41.558301 41.566123 29.115437 29.116528 29.116551 29.117125 22.044420 15.959241 15.957428 15.957097 15.957140 15.956997 15.958342 15.958354 15.954765 15.954942 15.954594 15.954722 15.954784 15.954286 15.954447 15.954597 2.439189 2.538049 2.538142 2.760544 2.051421 1.579216 1.612115 1.764571 1.646371 1.607734 1.744432 1.671982 1.740671 1.863061 1.444184 1.531532 1.721731 1.609072 1.444931 1.296955 1.641109 1.800742 1.543198 1.508839 1.455423 1.162106 1.166607 1.677516 1.299147 1.558996 1.238941 1.414298 1.483073 1.362403 1.648938 1.196203 1.688462 1.122323 1.927392 1.501943 1.514505 1.823445 1.689901 2.104230 2.083665 1.959027 1.849946 2.468788 1.151179 1.154067 1.805749 1.844695 1.886036 1.417808 1.417136 1.784204 2.202520 1.862619 1.932638 2.425530 1.466936 1.217475 1.285180 1.240482 1.842221 1.853737 1.860850 1.845792 1.344336 1.340046 1.595556 1.501150 1.610241 1.554473 1.193580 1.622574 1.184684 1.779236 1.934833 1.760534 1.756510 1.094775 1.153138 1.106297 1.113037 1.916560 1.160651 1.783617 1.786644 1.734216 1.295564 1.795082 1.960373 1.659220 1.502288 2.082921 1.304314 1.397014 1.649457 1.501612 1.336000 1.349509 1.652729 1.467835 1.999903 1.912079 1.467628 1.856318 1.483724 2.177118 2.033935 1.527066 1.717361 1.521064 1.773376 1.447334 1.868472 2.049128 2.288050 2.422752 2.163216 2.078862 1.482971 2.206212 2.188654 1.476827 1.498904 2.168359 2.968999 2.472262 2.067480 2.115036 2.249687 2.924180 2.922654 2.795385 2.370791 2.578983 2.016110 2.104435 2.696585 2.440394 2.497361 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13228 0.85943 0.94088 0.89206 0.98408 1.21172 1.25322 0.19783 0.41183 0.46126 1.13233 0.85936 0.94544 0.90193 0.95914 1.19307 1.27654 0.15824 0.38648 0.45161 1.13233 0.85936 0.94522 0.90191 1.02276 1.14668 1.25954 0.24109 0.32779 0.43100 1.13251 0.85919 0.97294 0.85632 1.29234 1.03580 1.06009 0.43048 0.26469 0.36194 1.15907 0.83118 0.82043 0.73999 0.96307 1.03797 1.13682 0.11324 0.25108 0.40356 1.17435 0.81414 0.76229 0.30342 0.81012 0.91465 0.85679 -0.09258 -0.12592 0.09910 1.17433 0.81409 0.74452 0.56741 0.91118 0.89059 0.82544 0.12156 0.17494 0.23473 1.17435 0.81409 0.75121 0.54979 0.94493 0.87939 0.80201 0.06936 0.13293 0.20495 1.17446 0.81405 0.77508 0.31234 0.77946 0.90765 0.84541 -0.06007 -0.00735 0.13650 1.17443 0.81407 0.77111 0.31135 0.72581 0.93241 0.87784 -0.07506 -0.03012 0.13391 1.17432 0.81416 0.74667 0.51944 0.92531 0.88365 0.82787 0.06959 0.13133 0.23353 1.17435 0.81408 0.74947 0.56002 0.91102 0.89840 0.81590 0.02574 0.17574 0.22501 1.17446 0.81405 0.77568 0.31425 0.76026 0.92212 0.84890 -0.02098 -0.03344 0.12702 1.17436 0.81410 0.75047 0.54939 0.91652 0.89356 0.81421 0.06020 0.18542 0.22908 1.17434 0.81406 0.74937 0.56039 0.93056 0.89050 0.80705 0.02690 0.14495 0.21089 1.17435 0.81413 0.75058 0.53746 0.92554 0.88517 0.81589 0.07249 0.13727 0.21134 1.17431 0.81411 0.74502 0.54182 0.90963 0.89560 0.83067 0.01693 0.16128 0.24793 1.17449 0.81430 0.79730 0.15534 0.82310 0.83647 0.81113 0.12542 0.09205 0.13360 1.17435 0.81432 0.74803 0.68664 0.80867 0.88641 0.94033 0.13727 0.16208 0.17991 1.17435 0.81432 0.74819 0.68719 0.92388 0.80067 0.91050 0.20520 0.11077 0.16259 0.51552 0.26333 0.50697 0.19403 0.51555 0.24265 0.51114 0.23764 0.48987 0.17901 0.51246 0.23477 0.50580 0.19359 0.51140 0.23517 0.51507 0.24319 0.51174 0.26880 0.51174 0.26879 0.51298 0.24111 0.51164 0.26687 0.51309 0.24230 0.51166 0.26690 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 32 33 34 35 O O 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 H H -0.344597 -0.264149 -0.267677 -0.266295 -0.456414 0.483632 -0.458794 -0.323007 0.322465 0.364244 -0.325877 -0.349727 0.317681 -0.387310 -0.309033 -0.324239 -0.337293 0.236821 -0.538021 -0.537657 0.221159 0.298997 0.241799 0.251227 0.331123 0.252773 0.300609 0.253437 0.241745 0.219462 0.219467 0.245916 0.221482 0.244609 0.221443 0.00000 4.57908985e-01 -6.85421580e-01 -3.70279515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1639 -1.7422 -0.9412 2.2969 -81.3989 -110.1446 -118.7714 -20.6667 -11.5268 6.9744 22.0394 -6.7063 -15.3331 -20.6667 -11.5268 6.9744 97.1286 -14.0984 -31.6682 -21.4731 16.0657 5.1553 -11.8756 -3.4224 -16.3327 -12.0523 -11349.2355 -664.8246 -338.2061 -1007.4042 -562.5784 -58.7238 -123.0801 -57.0158 -160.5769 -2390.0125 -2480.0484 -154.6131 77.3035 -3.7674 -22.1819 0 -935.0513361 6.198E-9 9.01E-6 16.3857848,-4.9859636,-11.3998212,-15.3651735,-8.5698814,5.1852949 C01 [X(C15H15N1O4)] 0.457909 -0.6854216 -0.3702795 @ -0.000034560 -0.000013129 -0.000015541 -0.000012236 0.000005607 0.000006080 0.000011807 -0.000011440 -0.000006822 -0.000001203 -0.000010178 -0.000005768 0.000006186 -0.000005166 -0.000006579 -0.000000530 -0.000004394 0.000001025 0.000001703 0.000004353 0.000003840 0.000006286 0.000002245 0.000002480 0.000011389 0.000006247 0.000001696 0.000011931 0.000002546 0.000013380 -0.000007931 -0.000001412 -0.000001495 -0.000014818 -0.000003735 -0.000001898 -0.000018326 0.000006985 0.000008204 -0.000028377 0.000002858 -0.000002748 0.000008891 -0.000014511 -0.000008094 0.000031613 -0.000009348 -0.000009987 -0.000000334 -0.000001120 -0.000003237 0.000020076 0.000033256 0.000021110 0.000010185 -0.000006584 -0.000002793 -0.000004877 0.000010004 0.000000816 0.000000860 -0.000000331 -0.000001172 0.000001709 0.000000463 0.000001348 0.000002969 -0.000000466 -0.000000557 0.000002636 0.000001378 0.000002058 -0.000001497 0.000002111 0.000000332 0.000004952 -0.000000316 -0.000000497 -0.000000586 0.000003372 0.000000214 -0.000005196 0.000001791 -0.000000027 -0.000000951 0.000001652 0.000001347 -0.000002384 0.000002122 0.000001165 -0.000001481 0.000001142 0.000002028 -0.000000963 0.000001393 0.000001551 0.000001445 -0.000003565 0.000000650 0.000000587 -0.000001736 -0.000002146 0.000001024 -0.000002096 0.000000037 258.16479999999984 AuxInfo=1/0/N:19,20,7,8,11,12,16,17,14,15,6,9,13,10,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2;s1;s7s9;s8s9;s3;s10;s10;s13s14;s13s15;s1s4s5;s2;s3;s7;s8;s11;s12;s5;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000295171 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,7,8,11,12,16,17,14,15,6,9,13,10,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2;s1;s7s9;s8s9;s3;s10;s10;s13s14;s13s15;s1s4s5;s2;s3;s7;s8;s11;s12;s5;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2884.inp" -scrdir="/scratch/" chk=000295171-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 000295171 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 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| 0.000117 0.000035 0.062417 0.020023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.769648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.6026244431 230 540 230 72 72 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 35 35 35 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 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,7,8,11,12,16,17,14,15,6,9,13,10,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2;s1;s7s9;s8s9;s3;s10;s10;s13s14;s13s15;s1s4s5;s2;s3;s7;s8;s11;s12;s5;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.855015 0.000000 5.636543 13.230150 0.000000 2.386609 6.648662 6.676197 0.000000 2.236367 5.663496 7.830643 2.367989 0.000000 3.633066 4.239005 9.150549 3.027086 1.424785 0.000000 4.618382 3.763005 10.246709 4.419402 2.430321 1.416114 0.000000 4.410825 3.694267 9.564800 2.955139 2.503089 1.422280 2.449255 0.000000 6.462005 1.405056 11.888511 5.385590 4.260961 2.837462 2.442327 2.454691 0.000000 1.427532 9.129598 4.219881 2.970311 3.614666 4.964057 6.026946 5.553755 7.755860 0.000000 5.965270 2.500667 11.564595 5.430082 3.737648 2.460635 1.411145 2.838698 1.416457 7.351934 0.000000 5.794011 2.387216 10.955695 4.308988 3.770464 2.444870 2.811405 1.404908 1.416849 6.958172 2.449141 0.000000 4.239462 11.841263 1.404801 5.331364 6.426426 7.746943 8.844409 8.187511 10.493198 2.818246 10.159901 9.583775 0.000000 2.374616 10.224635 3.684605 4.356324 4.576975 5.992689 6.872215 6.766992 8.828026 1.415584 8.256878 8.159132 2.443346 0.000000 2.528659 9.507072 3.774798 2.903353 4.385543 5.563898 6.800411 5.820605 8.196270 1.410985 8.021999 7.199324 2.456918 2.457292 0.000000 3.684301 11.527108 2.384893 5.361444 5.917001 7.316611 8.252041 7.988995 10.140035 2.441006 9.626485 9.392115 1.418569 1.403752 2.838194 0.000000 3.788181 10.905862 2.500057 4.272873 5.776874 6.977897 8.200393 7.214104 9.604765 2.436196 9.434716 8.581299 1.415114 2.822916 1.415448 2.451952 0.000000 1.420447 6.617042 6.645585 1.254008 1.381417 2.519931 3.752018 3.049223 5.253051 2.517781 4.970586 4.450088 5.245483 3.726628 3.056078 4.943320 4.465681 0.000000 8.760749 1.463505 14.280378 7.833934 6.525863 5.141853 4.299598 4.903597 2.450589 10.105800 2.889446 3.724928 12.879251 11.093400 10.622373 12.442676 12.034690 7.635201 0.000000 6.541544 13.780748 1.464086 7.134652 8.632058 9.862837 11.061647 10.086721 12.490216 5.120306 12.316344 11.439808 2.450643 4.892522 4.304908 3.724385 2.889861 7.346015 14.923144 0.000000 4.571274 4.660900 10.175521 4.924197 2.642381 2.181700 1.097488 3.446008 3.432884 5.997233 2.168419 3.908880 8.792161 6.636735 6.959772 8.039341 8.315122 4.022200 4.952942 11.111413 0.000000 4.184391 4.560914 8.914367 2.242076 2.751830 2.180077 3.438073 1.091622 3.445505 5.115714 3.930314 2.174048 7.573382 6.436101 5.139689 7.547437 6.486509 2.764063 5.864522 9.314910 4.348100 0.000000 6.774852 2.797286 12.408163 6.456652 4.595527 3.442303 2.165615 3.932285 2.194798 8.188915 1.093776 3.450657 11.006952 8.988835 8.954739 10.379889 10.359148 5.900093 2.593279 13.225205 2.477106 5.023866 0.000000 6.543387 2.563086 11.428775 4.759734 4.672727 3.442722 3.905413 2.176380 2.164182 7.594022 3.431272 1.094183 10.090953 8.869787 7.654302 10.033842 8.987534 5.145447 4.022963 11.788205 5.002845 2.517688 4.346096 0.000000 2.243746 6.185269 7.837634 3.215134 1.022060 2.100639 2.574444 3.397186 4.788696 3.664565 3.982931 4.545187 6.453696 4.335928 4.701862 5.731807 6.018892 2.034785 6.864805 8.783824 2.338592 3.760531 4.655128 5.522530 0.000000 2.537840 10.138584 4.562007 4.832864 4.496184 5.914164 6.592415 6.881049 8.733567 2.170204 8.001748 8.230961 3.441906 1.093962 3.439492 2.178076 3.916709 3.957073 10.882269 5.863027 6.191985 6.720882 8.627448 9.041266 4.018928 0.000000 2.809612 8.847118 4.673899 2.211089 4.172924 5.149567 6.486226 5.159027 7.596314 2.176667 7.595106 6.487315 3.446453 3.445598 1.090334 3.928520 2.181558 2.792021 10.044949 4.964184 6.814173 4.351074 8.590829 6.830434 4.713358 4.337500 0.000000 4.555708 12.404670 2.565434 6.400016 6.751172 8.170329 9.005660 8.936353 11.006851 3.441225 10.402110 10.332654 2.169432 2.181316 3.931799 1.093774 3.435309 5.888911 13.254938 4.026055 8.687777 8.554611 11.091988 11.018608 6.442459 2.532165 5.022133 0.000000 4.681163 11.330679 2.792565 4.700658 6.502780 7.595019 8.889355 7.646790 10.085906 3.419476 10.052258 8.962582 2.190884 3.916774 2.161998 3.451450 1.093996 5.140132 12.534397 2.588728 9.105381 6.808362 11.023939 9.247414 6.862972 5.010449 2.489695 4.347871 0.000000 8.737656 2.133669 14.299886 7.986817 6.518936 5.196496 4.226161 5.136916 2.776053 10.107154 2.876884 4.094943 12.897767 11.029403 10.701835 12.394633 12.113859 7.689204 1.107916 14.998630 4.746593 6.136871 2.387267 4.521230 6.762966 10.757798 10.183361 13.168347 12.661758 0.000000 8.730849 2.133455 14.283479 7.981135 6.514344 5.192882 4.223023 5.133856 2.774189 10.097297 2.874565 4.092751 12.883227 11.017916 10.691221 12.380860 12.100845 7.683367 1.107892 14.981457 4.743430 6.133559 2.386109 4.519594 6.758228 10.747160 10.174386 13.153636 12.648582 1.809911 0.000000 9.754167 2.048090 15.216892 8.680531 7.527630 6.121913 5.366493 5.726073 3.328591 11.073468 3.962482 4.435155 13.821043 12.103992 11.518783 13.438091 12.923905 8.578653 1.099860 15.805142 6.049669 6.608985 3.686888 4.493051 7.917909 11.929053 10.884526 14.274110 13.370731 1.804313 1.804345 0.000000 6.549698 13.534069 2.133487 6.923994 8.548176 9.720266 10.956413 9.857424 12.273851 5.169372 12.169952 11.181881 2.773232 5.120846 4.223732 4.092276 2.874025 7.236182 14.710315 1.107692 11.068763 9.045344 13.104675 11.478266 8.772401 6.128652 4.751994 4.522571 2.381480 14.866810 14.739559 15.564103 0.000000 7.528451 14.865782 2.048396 8.223387 9.659399 10.915579 12.089296 11.172513 13.567201 6.101092 13.362785 12.530737 3.328495 5.716107 5.372893 4.433089 3.962727 8.395980 15.994927 1.099885 12.097357 10.410887 14.254662 12.887074 9.761664 6.610398 6.061030 4.494613 3.682469 16.058223 16.039632 16.886125 1.804791 0.000000 6.555056 13.553459 2.133385 6.932215 8.558650 9.733535 10.971251 9.871475 12.291602 5.173835 12.186966 11.198212 2.775260 5.124273 4.227858 4.094494 2.876995 7.244565 14.730946 1.107683 11.082772 9.057856 13.122411 11.494937 8.782248 6.132170 4.756318 4.523934 2.382724 14.776794 14.870590 15.585814 1.809392 1.804780 0.000000 C15H15NO4 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 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,7,8,11,12,16,17,14,15,6,9,13,10,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2;s1;s7s9;s8s9;s3;s10;s10;s13s14;s13s15;s1s4s5;s2;s3;s7;s8;s11;s12;s5;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7605553 0.0912476 0.0868518 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= 11325 NPrTT= 58435 LenC2= 8706 LenP2D= 27784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 210 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -934.721336330980 -934.631086035528 0.090250295452 -934.908943891934 -0.277857856406 -934.936969915932 -0.028026023998 -935.035923024874 -0.098953108943 -935.050212458042 -0.014289433168 -935.051081175348 -0.000868717306 -935.051264543440 -0.000183368092 -935.051270718164 -0.000006174724 -935.051387347820 -0.000116629656 -935.051386968904 0.000000378916 -935.051387642493 -0.000000673589 -935.051387695855 -0.000000053362 -935.051387724289 -0.000000028434 -935.051387728021 -0.000000003732 -935.051387728084 -0.000000000063 -935.051387728077 0.000000000007 -935.051387728 17 9.306088212184e+02 -4.924484597668e+03 1.688221764279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036538. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 6.97D+02 1.90D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.20D+02 4.41D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 8.61D-01 9.43D-02. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 5.41D-04 2.74D-03. 83 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 7.76D-08 2.43D-05. 16 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.22D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.19D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.229 -6.186 175.074 -0.048 0.236 81.989 546.297 -3.063 392.194 -0.034 0.816 121.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2003.100S 2018-04-16T18:23:05.000+02:00 -18.81574 -18.79279 -18.79157 -18.75797 -14.05103 -10.05926 -9.96805 -9.96417 -9.96356 -9.95653 -9.95255 -9.95054 -9.91695 -9.91351 -9.91103 -9.90917 -9.90719 -9.90673 -9.90552 -9.90518 -1.01965 -0.96824 -0.96694 -0.94508 -0.87790 -0.78226 -0.77340 -0.70392 -0.68739 -0.68507 -0.67887 -0.64803 -0.63008 -0.59065 -0.57462 -0.56117 -0.53896 -0.52354 -0.50528 -0.48835 -0.47537 -0.46702 -0.43827 -0.42784 -0.42124 -0.41382 -0.41186 -0.40743 -0.40380 -0.39986 -0.38493 -0.38112 -0.37810 -0.37322 -0.36289 -0.35754 -0.35606 -0.33992 -0.33164 -0.32060 -0.31606 -0.31170 -0.29684 -0.28255 -0.28133 -0.25850 -0.24842 -0.23410 -0.23157 -0.23005 -0.18985 -0.17704 -0.04700 -0.04264 -0.04028 -0.01781 0.00962 0.04128 0.04404 0.05541 0.05921 0.08902 0.09082 0.09243 0.10568 0.10592 0.10699 0.13880 0.14148 0.14492 0.15129 0.15574 0.15958 0.16570 0.16629 0.16723 0.16859 0.17714 0.18490 0.19272 0.19398 0.21293 0.21507 0.22927 0.23094 0.23936 0.24497 0.24728 0.25586 0.27455 0.28011 0.28319 0.28696 0.29362 0.29585 0.29803 0.29877 0.30031 0.30630 0.32272 0.33029 0.33650 0.35150 0.35439 0.35652 0.36350 0.36694 0.37469 0.37830 0.37937 0.39301 0.39662 0.40050 0.40584 0.40774 0.41431 0.42183 0.42299 0.43047 0.43161 0.43875 0.44213 0.44431 0.46495 0.48082 0.48626 0.49242 0.49589 0.51016 0.54163 0.56799 0.57915 0.59176 0.61075 0.61576 0.61948 0.62975 0.63471 0.65008 0.66166 0.69254 0.70741 0.72156 0.72352 0.76007 0.78106 0.78117 0.78358 0.79845 0.81221 0.81542 0.84197 0.86051 0.86797 0.90331 0.90720 0.91609 0.92470 0.93530 0.94990 0.96465 0.97486 0.99775 1.02082 1.02718 1.03742 1.04180 1.04364 1.04479 1.04958 1.07710 1.08554 1.12179 1.14783 1.16086 1.17849 1.18850 1.21767 1.26264 1.27912 1.32043 1.32453 1.40277 1.43535 1.46522 1.51369 1.70439 1.71260 1.78852 1.81186 22.25667 22.29726 22.38754 22.51084 22.51257 22.52580 22.53692 22.57215 22.57278 22.61923 22.62213 22.70365 22.70807 22.77055 22.77672 31.49218 41.51509 41.53292 41.55830 41.56612 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 32 33 34 35 O O 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 H H -0.344650 -0.264117 -0.267639 -0.266235 -0.456296 0.483552 -0.458787 -0.322920 0.322214 0.364379 -0.325683 -0.349772 0.317507 -0.387326 -0.309124 -0.324199 -0.337243 0.236595 -0.537932 -0.537699 0.221213 0.299012 0.241789 0.251272 0.331119 0.252800 0.300593 0.253432 0.241792 0.219435 0.219453 0.245895 0.221499 0.244610 0.221460 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 19 20 O O O O N C C C C C C C C C C C C C C C -0.344650 -0.264117 -0.267639 -0.266235 -0.125177 0.483552 -0.237574 -0.023908 0.322214 0.364379 -0.083894 -0.098500 0.317507 -0.134526 -0.008531 -0.070767 -0.095450 0.236595 0.146851 0.149870 0.00000 -4.50456749e-01 7.82968955e-01 1.74496484e-02 3.59228628e+02 -6.18623917e+00 1.75074458e+02 -4.83318888e-02 2.35600813e-01 8.19891079e+01 -2.0744 -0.0007 0.0008 0.0010 4.9868 12.7027 20.4764 25.2082 49.3381 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2275 24.9758 49.3218 54.8900 60.0404 90.1275 108.0505 142.1631 160.2117 180.7663 181.4762 215.0876 242.0132 248.6561 264.7824 324.4863 357.1192 365.2428 373.9620 411.0768 415.8427 418.5775 454.2549 504.0426 513.6659 522.9546 558.5041 616.8629 631.0173 635.7739 682.2017 688.3167 713.2473 716.0184 720.0185 754.4379 801.7236 802.1151 812.5289 831.7145 847.9286 860.5827 919.3332 947.0199 960.0443 960.2130 979.9555 988.2459 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