Gaussian 09 GINC-KIMIK2028 CBGUSER 000240471 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.62179999999984 0 1 AuxInfo=1/0/N:21,19,20,14,15,16,17,10,13,12,18,6,11,9,7,8,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;s5s6;s6;s4s8;s9;s10s11;s12;s12;s14;s15;s1s16s17;s2;s3;s4;s10;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12727.inp" -scrdir="/scratch/" chk=000240471.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240471 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 35 16 16 16 16 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 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 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 R37 1 2 2 3 3 4 4 5 6 6 6 7 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 18 7 19 8 20 11 21 9 7 9 10 8 11 12 13 22 13 14 15 23 16 24 17 25 18 26 18 27 28 29 30 31 32 33 34 35 36 1.7277 1.3617 1.4538 1.3934 1.4602 1.3709 1.4544 1.2141 1.4138 1.4891 1.4056 1.4163 1.4109 1.4981 1.3876 1.0956 1.4097 1.4022 1.4039 1.0886 1.3974 1.0916 1.397 1.0938 1.3968 1.0891 1.3965 1.0895 1.0929 1.0952 1.0973 1.0931 1.0945 1.0943 1.0953 1.096 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 7 8 11 7 7 9 2 2 6 3 3 7 5 5 6 6 6 13 4 4 8 9 9 14 10 10 11 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 2 2 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 2 3 4 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 21 21 21 21 21 21 19 20 21 9 10 10 6 8 8 7 11 11 6 12 12 13 22 22 8 13 13 14 15 15 11 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.7383 112.1051 117.9861 122.7946 119.1948 117.9478 113.4004 126.4791 120.1143 119.8324 121.1154 119.0444 121.1791 120.7935 117.992 121.3255 118.6659 119.9983 125.8838 113.3417 120.6265 121.273 118.4769 120.2291 119.4111 121.581 119.007 120.1423 120.0288 119.8289 120.2207 119.4738 120.3046 118.5635 120.7379 120.6986 118.4685 120.7405 120.7902 118.7847 118.8445 122.3707 109.063 111.0525 101.3614 111.1072 111.8928 111.9559 110.1104 109.9965 102.2502 110.8337 111.6937 111.6467 112.1685 101.857 108.0722 111.8403 111.0293 111.4976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 19 19 7 7 7 20 20 8 8 8 21 21 11 11 11 9 9 10 10 7 7 10 10 7 7 9 9 2 2 6 6 3 3 7 7 5 5 6 6 6 6 22 22 4 4 8 8 9 9 15 15 9 9 14 14 12 12 24 24 12 12 25 25 14 14 26 26 15 15 27 27 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 19 19 19 8 8 20 20 20 11 11 21 21 21 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 8 28 29 30 7 11 31 32 33 8 13 34 35 36 2 8 2 8 5 12 5 12 13 22 13 22 3 11 3 11 4 13 4 13 14 15 14 15 11 23 11 23 10 23 10 23 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 1 17 1 17 1 16 1 16 171.7885 -9.1206 77.9217 -44.8484 -163.9255 -101.1401 79.881 60.8774 -61.5541 179.7143 40.3266 -144.1026 -48.6078 -168.3447 74.1136 0.2798 -178.8752 177.3345 -1.8205 133.22 -48.9278 -43.8694 133.9828 4.8437 -176.324 -177.959 0.8733 -1.0937 177.9064 177.9418 -3.0581 -0.632 -175.9054 -179.6189 5.1078 145.3614 -32.9773 -32.4995 149.1618 -2.8441 177.508 178.3389 -1.3089 -178.0365 1.6205 -2.2063 177.4507 -178.6142 1.3941 -0.3044 179.704 179.1353 -0.5281 0.7787 -178.8847 -0.3153 179.6827 179.6764 -0.3256 -0.6119 179.7211 179.0487 -0.6182 -179.5471 0.4839 0.4549 -179.5141 -179.9892 -0.0202 -0.3224 179.6465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11156 LenP2D= 35770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.20D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00478 0.00592 0.00857 0.00904 0.01093 0.01305 0.01468 0.01663 0.01794 0.01925 0.01964 0.02016 0.02053 0.02083 0.02088 0.02090 0.02109 0.02119 0.02128 0.02131 0.02132 0.02133 0.02158 0.02498 0.02781 0.03260 0.04568 0.10062 0.10079 0.10087 0.10594 0.10652 0.10732 0.15667 0.15901 0.15985 0.15998 0.16000 0.16000 0.16000 0.16003 0.16010 0.16026 0.16043 0.16106 0.16162 0.16180 0.17069 0.20187 0.21903 0.22019 0.22561 0.23399 0.24361 0.24598 0.24855 0.24927 0.24975 0.25000 0.25128 0.25318 0.25671 0.27970 0.30005 0.32690 0.33161 0.33683 0.33979 0.34145 0.34181 0.34235 0.34257 0.34311 0.34334 0.34359 0.34404 0.34431 0.34567 0.34866 0.34906 0.34951 0.35101 0.36045 0.37346 0.38977 0.39395 0.41543 0.41798 0.41965 0.43381 0.44765 0.45347 0.45570 0.45679 0.46074 0.46445 0.46803 0.46896 0.49046 0.52477 0.58217 0.87108 RFO step: Lambda=-6.10382339D-07. 1 2 3 0.00197166 0.00000264 0.00000000 0.00000175 0.00000124 0.00000124 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 R37 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 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.44563 2.64124 2.79403 2.68003 2.80825 2.65936 2.80238 2.40291 2.69775 2.84068 2.68146 2.68982 2.69299 2.83860 2.65526 2.06797 2.67094 2.68144 2.68203 2.06614 2.66504 2.06998 2.66285 2.06848 2.66389 2.06705 2.66447 2.06687 2.08033 2.08758 2.08117 2.08958 2.08822 2.08011 2.08524 2.07910 2.09046 2.09886 1.97246 2.03144 2.15035 2.07705 2.05381 2.03067 2.15332 2.09190 2.08781 2.10577 2.08889 2.08621 2.08815 2.10697 2.11797 2.05867 2.10617 2.12755 2.05224 2.09899 2.13288 2.06835 2.07969 2.08615 2.12840 2.06863 2.10747 2.09142 2.08406 2.10962 2.06966 2.10390 2.07017 2.11221 2.10079 2.06868 2.11233 2.10217 2.07440 2.07834 2.13044 1.93477 1.93891 1.82222 1.90478 1.93836 1.92409 1.92203 1.92774 1.84218 1.92015 1.92381 1.92670 1.93973 1.83347 1.91496 1.93536 1.92071 1.91793 2.53833 -0.73333 1.47050 -0.65055 -2.72421 -1.86594 1.23487 1.07278 -1.05158 -3.13420 1.00539 -2.23672 -0.99982 -3.09398 1.12843 -0.09263 -3.10900 2.97983 -0.03654 2.40588 -0.80144 -0.66744 2.40842 0.08797 -3.08299 -3.11893 -0.00671 0.04083 -3.06039 3.04799 -0.05322 0.03237 -3.00606 3.13317 0.09473 2.64359 -0.42496 -0.43220 2.78244 -0.04743 3.09079 3.12432 -0.02064 -3.08763 0.05722 -0.04483 3.10002 -3.07458 0.04346 -0.00649 3.11155 3.09415 -0.04442 0.02333 -3.11524 -0.01324 3.12274 -3.13137 0.00461 -0.01971 3.12584 3.11881 -0.01883 -3.12907 0.01708 0.01809 -3.11894 -3.13777 -0.00075 -0.00011 3.13691 -0.00006 -0.00001 0.00003 0.00008 0.00002 -0.00023 0.00011 0.00000 0.00007 -0.00013 0.00004 -0.00005 -0.00001 -0.00007 -0.00008 0.00001 0.00007 -0.00007 0.00000 -0.00002 0.00006 0.00000 0.00003 -0.00001 -0.00008 -0.00005 -0.00007 -0.00004 -0.00006 0.00000 -0.00001 -0.00007 -0.00006 -0.00001 -0.00005 0.00000 -0.00007 -0.00001 0.00003 0.00007 0.00010 -0.00005 -0.00006 -0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00006 -0.00006 -0.00001 0.00007 0.00001 -0.00002 0.00001 0.00005 0.00003 -0.00008 -0.00004 0.00003 0.00001 0.00006 -0.00006 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00005 0.00006 -0.00006 0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00004 0.00009 -0.00002 -0.00001 0.00008 -0.00003 0.00002 -0.00005 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00008 -0.00004 -0.00007 0.00005 -0.00001 0.00002 0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00005 -0.00004 -0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 -0.00008 -0.00008 0.00025 -0.00001 -0.00030 -0.00003 0.00004 0.00015 -0.00035 0.00001 0.00000 0.00002 -0.00028 -0.00018 0.00002 0.00006 -0.00009 0.00000 -0.00008 0.00003 -0.00002 0.00005 -0.00002 -0.00016 -0.00012 -0.00018 -0.00012 -0.00014 -0.00005 -0.00006 -0.00018 -0.00014 -0.00003 -0.00012 -0.00002 -0.00012 0.00043 -0.00005 0.00037 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0.00014 0.00013 0.00015 -0.00019 -0.00017 -0.00026 -0.00024 0.00013 0.00011 0.00011 0.00008 -0.00007 0.00006 0.00006 0.00011 0.00004 -0.00040 0.00023 0.00004 -0.00003 -0.00016 0.00011 -0.00010 0.00002 -0.00002 -0.00008 0.00001 0.00016 -0.00006 0.00003 0.00002 0.00010 0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00004 0.00005 0.00001 -0.00004 0.00000 0.00002 -0.00008 0.00004 -0.00008 -0.00011 -0.00006 0.00053 0.00006 -0.00015 0.00007 0.00007 -0.00014 0.00006 -0.00022 -0.00004 0.00025 0.00004 0.00012 -0.00017 0.00001 -0.00004 0.00004 0.00037 -0.00008 -0.00039 -0.00027 0.00019 0.00011 0.00023 -0.00016 -0.00007 -0.00002 -0.00009 0.00011 -0.00009 -0.00012 0.00021 -0.00008 0.00006 0.00002 0.00000 -0.00002 0.00003 -0.00004 -0.00006 0.00009 0.00003 -0.00016 0.00018 -0.00006 0.00023 -0.00021 -0.00002 -0.00015 -0.00004 0.00008 0.00008 0.00004 0.00002 0.00022 -0.00023 -0.00016 0.00015 0.00000 0.00026 0.00017 -0.00129 -0.00111 -0.00089 0.00075 0.00031 -0.00081 -0.00080 -0.00075 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2.80258 2.40299 2.69787 2.84017 2.68158 2.68972 2.69303 2.83830 2.65500 2.06800 2.67116 2.68129 2.68205 2.06608 2.66517 2.06999 2.66291 2.06846 2.66370 2.06690 2.66429 2.06673 2.08015 2.08758 2.08112 2.08936 2.08808 2.08010 2.08505 2.07912 2.09025 2.09918 1.97234 2.03234 2.15077 2.07683 2.05361 2.03026 2.15374 2.09194 2.08781 2.10551 2.08918 2.08595 2.08808 2.10727 2.11805 2.05850 2.10627 2.12827 2.05194 2.09852 2.13268 2.06850 2.07979 2.08644 2.12811 2.06863 2.10751 2.09126 2.08418 2.10958 2.06932 2.10428 2.06987 2.11238 2.10092 2.06845 2.11238 2.10235 2.07417 2.07812 2.13088 1.93483 1.93881 1.82261 1.90450 1.93861 1.92379 1.92208 1.92760 1.84213 1.92031 1.92386 1.92663 1.93985 1.83386 1.91460 1.93490 1.92109 1.91783 2.54060 -0.73062 1.46751 -0.65316 -2.72665 -1.86573 1.23601 1.07136 -1.05313 -3.13557 1.00352 -2.23916 -0.99824 -3.09215 1.13033 -0.09194 -3.10878 2.98058 -0.03626 2.40647 -0.80129 -0.66691 2.40852 0.08763 -3.08280 -3.11920 -0.00644 0.04109 -3.06103 3.04869 -0.05343 0.03104 -3.00682 3.13275 0.09489 2.64196 -0.42748 -0.43339 2.78036 -0.04712 3.09117 3.12409 -0.02080 -3.08735 0.05743 -0.04504 3.09974 -3.07507 0.04303 -0.00609 3.11201 3.09442 -0.04391 0.02275 -3.11557 -0.01322 3.12286 -3.13141 0.00466 -0.01937 3.12611 3.11889 -0.01882 -3.12924 0.01681 0.01783 -3.11931 -3.13778 -0.00066 -0.00006 3.13707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000042 0.008078 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.910626e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 5 6 6 6 7 8 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 18 7 19 8 20 11 21 9 7 9 10 8 11 12 13 22 13 14 15 23 16 24 17 25 18 26 18 27 28 29 30 31 32 33 34 35 36 1.8233 1.3977 1.4785 1.4182 1.4861 1.4073 1.483 1.2716 1.4276 1.5032 1.419 1.4234 1.4251 1.5021 1.4051 1.0943 1.4134 1.419 1.4193 1.0934 1.4103 1.0954 1.4091 1.0946 1.4097 1.0938 1.41 1.0937 1.1009 1.1047 1.1013 1.1058 1.105 1.1007 1.1035 1.1002 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 A58 A59 A60 7 8 11 7 7 9 2 2 6 3 3 7 5 5 6 6 6 13 4 4 8 9 9 14 10 10 11 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 2 2 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 2 3 4 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 21 21 21 21 21 21 19 20 21 9 10 10 6 8 8 7 11 11 6 12 12 13 22 22 8 13 13 14 15 15 11 23 23 16 24 24 17 25 25 18 26 26 18 27 27 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.256 113.0134 116.3931 123.2061 119.0064 117.6744 116.3486 123.3759 119.8569 119.6227 120.652 119.6844 119.5312 119.642 120.7203 121.3507 117.9531 120.6745 121.8999 117.5845 120.2633 122.205 118.5077 119.1572 119.5275 121.9486 118.5236 120.749 119.8297 119.4077 120.8724 118.5827 120.5447 118.612 121.0208 120.3664 118.5265 121.0274 120.4457 118.8541 119.0802 122.0651 110.8541 111.0914 104.4054 109.1357 111.06 110.242 110.1244 110.4514 105.5494 110.0167 110.2265 110.3918 111.1383 105.0498 109.7191 110.8877 110.0486 109.8893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D70 19 19 7 7 7 20 20 8 8 8 21 21 11 11 11 9 9 10 10 7 7 10 10 7 7 9 9 2 2 6 6 3 3 7 7 5 5 6 6 6 6 22 22 4 4 8 8 9 9 15 15 9 9 14 14 12 12 24 24 12 12 25 25 14 14 26 26 15 15 27 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 19 19 19 8 8 20 20 20 11 11 21 21 21 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 8 28 29 30 7 11 31 32 33 8 13 34 35 36 2 8 2 8 5 12 5 12 13 22 13 22 3 11 3 11 4 13 4 13 14 15 14 15 11 23 11 23 10 23 10 23 16 24 16 24 17 25 17 25 18 26 18 26 18 27 18 27 1 17 1 17 1 16 1 145.4359 -42.0169 84.2535 -37.2737 -156.0856 -106.9106 70.7531 61.4658 -60.2511 -179.5767 57.6046 -128.1545 -57.2857 -177.2721 64.654 -5.3072 -178.1325 170.732 -2.0934 137.847 -45.9193 -38.2416 137.9921 5.0402 -176.6424 -178.7016 -0.3843 2.3391 -175.3474 174.637 -3.0495 1.8549 -172.2347 179.5172 5.4275 151.4666 -24.3485 -24.763 159.422 -2.7176 177.0894 179.0105 -1.1825 -176.9081 3.2783 -2.5685 177.6178 -176.1604 2.4898 -0.3716 178.2786 177.282 -2.5451 1.3367 -178.4904 -0.7587 178.92 -179.4146 0.2642 -1.1293 179.0973 178.6944 -1.0791 -179.2825 0.9786 1.0366 -178.7023 -179.7812 -0.0429 -0.0064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.62179999999984 AuxInfo=1/0/N:21,19,20,14,15,16,17,10,13,12,18,6,11,9,7,8,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;s5s6;s6;s4s8;s9;s10s11;s12;s12;s14;s15;s1s16s17;s2;s3;s4;s10;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030071 0.000000 8.448923 2.921360 0.000000 10.175034 4.945246 2.935652 0.000000 6.677221 3.780204 5.915200 6.333553 0.000000 6.846975 2.319958 3.722513 4.176076 2.358690 0.000000 6.891267 1.361703 2.431258 3.733520 3.534993 1.413788 0.000000 8.040573 2.480607 1.393403 2.477371 4.729910 2.452353 1.416316 0.000000 5.994792 2.761120 4.979541 5.660891 1.214140 1.489061 2.548841 3.837262 0.000000 7.980535 3.619605 4.202725 3.609187 2.910219 1.405575 2.431678 2.810274 2.480880 0.000000 8.967971 3.727245 2.442106 1.370929 5.018605 2.811387 2.436529 1.410853 4.299210 2.415346 0.000000 4.497135 2.815823 5.421627 6.546234 2.362413 2.560433 3.137848 4.497363 1.498147 3.701487 5.194118 0.000000 8.953021 4.173990 3.728123 2.323429 4.268975 2.434937 2.818864 2.450383 3.772429 1.387564 1.409745 4.878008 0.000000 3.988477 3.042672 5.263325 6.398051 3.562308 3.010391 3.304279 4.453492 2.528186 4.032095 5.139673 1.402222 4.977148 0.000000 3.987778 3.626770 6.472422 7.832704 2.868856 3.775503 4.263656 5.670041 2.494200 4.933380 6.469899 1.403896 6.165197 2.432970 0.000000 2.694507 3.968415 6.196284 7.576111 4.738194 4.384357 4.500555 5.592043 3.807547 5.422604 6.374910 2.426254 6.316012 1.397368 2.810726 0.000000 2.695087 4.429581 7.252199 8.825684 4.240334 4.943308 5.246287 6.603965 3.785575 6.126741 7.492763 2.428354 7.293888 2.813071 1.397015 2.447494 0.000000 1.727744 4.547532 7.107228 8.687229 4.980682 5.158789 5.316548 6.544490 4.267085 6.301092 7.425145 2.769403 7.330137 2.402136 2.400402 1.396823 1.396535 0.000000 6.310025 1.453847 2.647483 5.312750 5.218782 3.675875 2.435556 2.933720 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 0.74381 1.22405 0.97429 1.01006 1.08651 0.92515 1.79143 1.80298 1.79461 0.22786 0.22724 0.22772 0.78360 0.92720 0.82284 0.70635 0.95848 0.77810 1.13226 0.85938 0.94176 0.89485 1.20178 1.18053 1.07648 0.38652 0.34732 0.23306 1.13228 0.85944 0.93498 0.92313 1.19614 1.13898 1.11533 0.33980 0.30757 0.36996 1.13227 0.85942 0.94164 0.89379 1.08080 1.29334 1.07943 0.27855 0.44872 0.25474 1.13245 0.85921 0.97230 0.85540 1.33788 0.96690 1.09766 0.41416 0.33236 0.20714 1.17422 0.81383 0.74504 0.44013 0.89788 0.86949 0.88666 -0.03954 0.10259 -0.08834 1.17437 0.81367 0.76877 0.33943 0.88689 0.80506 0.87103 0.06708 0.10060 0.04027 1.17424 0.81391 0.74977 0.31511 0.90383 0.88462 0.81085 0.08782 0.16216 0.05976 1.17449 0.81366 0.78752 0.37106 0.93465 0.70531 0.88024 0.09995 0.20718 0.06720 1.17437 0.81397 0.75310 0.55229 0.90197 0.82690 0.89233 0.10050 0.16877 0.17928 1.17439 0.81383 0.77189 0.31947 0.77561 0.85879 0.92353 0.00515 0.11732 0.01214 1.17434 0.81384 0.75738 0.42428 0.88659 0.85655 0.87684 -0.04690 -0.06301 -0.08493 1.17429 0.81403 0.74562 0.55350 0.91000 0.86109 0.87945 0.10623 0.20951 0.13101 1.17437 0.81394 0.75466 0.55513 0.90421 0.86229 0.85596 0.15022 0.18863 0.09095 1.17437 0.81399 0.75507 0.54825 0.87627 0.85757 0.88575 0.07142 0.20458 0.18018 1.17434 0.81406 0.75126 0.50926 0.88118 0.86085 0.89349 -0.00548 0.14932 0.20105 1.17434 0.81404 0.75071 0.52369 0.91288 0.85774 0.86375 0.16813 0.13411 0.01979 1.17440 0.81395 0.75637 0.61377 0.83435 0.90574 0.85091 0.02628 0.12202 0.05791 1.17434 0.81420 0.75358 0.68543 0.97440 0.93452 0.73438 0.17413 0.17139 0.08740 1.17436 0.81421 0.74958 0.68644 0.85775 0.81357 0.97197 0.14648 0.12253 0.20200 1.17432 0.81427 0.74931 0.69326 0.95156 0.97849 0.72312 0.19345 0.19139 0.07088 0.51296 0.21932 0.51296 0.22541 0.51620 0.22722 0.51235 0.21777 0.51453 0.22931 0.51414 0.22848 0.52086 0.25686 0.51282 0.23969 0.51556 0.25145 0.51784 0.25382 0.51643 0.23218 0.51660 0.24673 0.51130 0.22047 0.51615 0.25351 0.51721 0.25534 -4.1144 0.7657 -4.1656 5.9048 -124.5505 -119.6612 -135.3711 -0.7449 7.9429 -2.0389 1.9771 6.8664 -8.8435 -0.7449 7.9429 -2.0389 -197.9989 35.7559 21.5434 -45.2116 41.8987 3.8529 -63.4445 -2.2109 10.7749 8.0585 -7904.3215 -952.4775 -1797.1785 -177.6891 637.6751 -266.5379 125.3795 263.3215 80.1212 -1388.0433 -1643.0107 -394.7402 96.0459 129.5954 -85.8055 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 0 291.62179999999984 AuxInfo=1/0/N:21,19,20,14,15,16,17,10,13,12,18,6,11,9,7,8,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;s5s6;s6;s4s8;s9;s10s11;s12;s12;s14;s15;s1s16s17;s2;s3;s4;s10;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373035 0.000000 8.825378 2.894463 0.000000 10.553073 4.956249 2.892135 0.000000 6.814785 3.951638 6.007067 6.422852 0.000000 7.062690 2.400564 3.758996 4.246747 2.400176 0.000000 7.152622 1.397686 2.456212 3.764170 3.617847 1.427588 0.000000 8.354754 2.483645 1.418211 2.476038 4.795146 2.467242 1.423394 0.000000 6.134448 2.873525 5.031968 5.747056 1.271565 1.503222 2.578408 3.868832 0.000000 8.223578 3.696269 4.238375 3.701363 2.897902 1.418965 2.452758 2.824640 2.500897 0.000000 9.304668 3.764861 2.470404 1.407275 5.061494 2.840588 2.462909 1.425069 4.342146 2.435069 0.000000 4.634254 2.974821 5.531926 6.689445 2.400539 2.612099 3.203960 4.581304 1.502123 3.773706 5.300199 0.000000 9.256761 4.235291 3.756646 2.412509 4.277781 2.462200 2.844707 2.461448 3.810290 1.405105 1.413400 4.978196 0.000000 4.102190 3.062891 5.304422 6.568866 3.651108 3.074421 3.299987 4.497215 2.557680 4.189510 5.271525 1.418959 5.156132 0.000000 4.102849 3.953812 6.725257 8.027144 2.855249 3.864002 4.444618 5.859807 2.511120 4.983807 6.629205 1.419269 6.263694 2.447474 0.000000 2.791512 4.072150 6.328076 7.803038 4.817901 4.477280 4.565310 5.707786 3.847781 5.591540 6.562003 2.459389 6.525160 1.410279 2.831626 0.000000 2.794941 4.773233 7.558782 9.070442 4.244449 5.054659 5.450613 6.835020 3.817058 6.214572 7.700192 2.460158 7.437857 2.833956 1.409122 2.466894 0.000000 1.823348 4.798606 7.362946 8.948175 5.029809 5.274957 5.474717 6.746004 4.311254 6.442055 7.646598 2.810924 7.524071 2.424890 2.423084 1.409669 1.409976 0.000000 6.270246 1.478539 2.848952 5.410227 5.344951 3.696782 2.494415 3.057468 4.193475 4.909109 4.450749 3.927379 5.219115 3.544572 4.815645 4.168130 5.287067 4.983879 0.000000 9.990667 3.763747 1.486062 3.190656 6.630626 4.598434 3.419258 2.422309 5.844554 4.937525 3.114134 6.523800 4.349239 6.522165 7.607274 7.583311 8.531207 8.498604 3.847968 0.000000 10.676858 5.434994 3.020971 1.482954 7.441299 5.116424 4.412613 3.075075 6.593564 4.768682 2.456616 7.290765 3.576834 6.888864 8.669668 7.963784 9.553482 9.218538 5.509331 3.556786 0.000000 8.426535 4.551991 5.330511 4.586646 2.618869 2.160270 3.433532 3.918298 2.655258 1.094325 3.433433 3.976274 2.177327 4.560653 5.025507 5.920487 6.292199 6.644854 5.831373 5.978228 5.690508 0.000000 10.170403 5.328269 4.624209 2.603733 4.981520 3.461721 3.937777 3.441329 4.689750 2.189888 2.160785 5.900511 1.093354 6.084081 7.158162 7.438885 8.348192 8.445100 6.289793 5.083357 3.784791 2.542051 0.000000 4.960766 2.931921 4.621091 5.691613 3.976441 2.748717 2.825494 3.790400 2.783342 3.702432 4.468258 2.181653 4.448728 1.095385 3.441556 2.169288 3.929238 3.418312 3.322192 5.942389 5.907297 4.219533 5.355178 0.000000 4.974420 4.421279 7.172163 8.356831 2.548582 4.135520 4.850891 6.259011 2.684435 5.139899 6.954164 2.167704 6.478147 3.432218 1.094591 3.925902 2.179792 3.423649 5.456105 7.888492 9.150920 5.049653 7.322186 4.336445 0.000000 2.916719 4.629678 6.530071 8.006974 5.777122 5.143047 5.074163 6.036641 4.738893 6.178966 6.874398 3.455258 6.953775 2.185252 3.925236 1.093835 3.453065 2.177759 4.431322 7.875857 7.968571 6.574645 7.836251 2.511902 5.019443 0.000000 2.923707 5.681328 8.523572 10.087091 4.921885 6.010941 6.427787 7.828727 4.694389 7.151897 8.707750 3.455692 8.414938 3.927624 2.184199 3.453560 1.093741 2.178802 6.178470 9.423503 10.607490 7.159738 9.312528 5.022901 2.529238 4.349227 0.000000 7.262914 2.134677 2.467678 5.301744 6.078118 4.334288 2.982639 3.142250 5.001955 5.422813 4.551587 4.919542 5.523450 4.629636 5.775532 5.260864 6.286803 6.037641 1.100863 3.174609 5.343870 6.413737 6.558559 4.347029 6.316597 5.481799 7.126593 0.000000 6.207536 2.140553 2.853825 5.172229 5.693173 3.832207 2.682821 3.030612 4.455377 4.910142 4.292381 4.115585 5.098983 3.383423 5.157732 3.941016 5.540611 4.995835 1.104697 4.134047 5.042643 5.846436 6.119094 2.899482 5.930938 3.968760 6.511060 1.797098 0.000000 5.502849 2.051620 3.935258 6.491371 5.545779 4.302064 3.314448 4.096915 4.440313 5.631139 5.474667 3.853238 6.122673 3.480658 4.457536 3.789964 4.695054 4.373934 1.101307 4.832640 6.596107 6.452635 7.207320 3.564210 5.136464 4.089147 5.490081 1.815518 1.809722 0.000000 9.784182 3.461458 2.135840 3.879408 6.146136 4.399459 3.312217 2.710739 5.475956 4.866132 3.521777 6.202305 4.525819 6.412625 7.149323 7.490862 8.123883 8.254476 3.779105 1.105757 4.502941 5.839796 5.323092 5.998079 7.309515 7.918164 8.942113 3.129226 4.333792 4.634898 0.000000 10.794404 4.541318 2.139410 2.548630 6.905408 4.869874 3.901634 2.706137 6.225611 4.889104 2.855724 7.080844 4.049932 7.123223 8.224446 8.274794 9.238081 9.237861 4.795134 1.105040 3.095660 5.877911 4.581905 6.466627 8.454383 8.571576 10.152241 4.222767 4.974626 5.818963 1.811164 0.000000 10.398699 4.398469 2.072927 3.965060 7.600892 5.560455 4.281002 3.324436 6.755528 5.981239 4.070063 7.288638 5.375183 7.173269 8.332023 8.108825 9.145836 9.024542 4.134964 1.100746 3.990180 7.038482 6.086653 6.596064 8.665801 8.309013 10.019889 3.251907 4.391931 5.048152 1.809962 1.811191 0.000000 10.207377 4.929068 2.313701 2.144064 7.492981 5.107128 4.139010 2.813099 6.536587 5.064205 2.743776 7.078707 4.062877 6.601864 8.418848 7.583752 9.214718 8.822951 4.762085 2.966867 1.103463 6.080402 4.510759 5.657978 8.952413 7.548259 10.255649 4.483884 4.296055 5.838802 3.993584 2.803559 3.206263 0.000000 11.768064 6.431133 3.843952 2.063231 8.388430 6.109965 5.423527 4.043083 7.603085 5.656409 3.335538 8.360148 4.365856 7.987247 9.732097 9.061877 10.638965 10.316432 6.477729 4.053319 1.100213 6.525481 4.374116 7.006485 10.177773 9.050344 11.687584 6.200301 6.045532 7.570152 5.038264 3.392730 4.344432 1.814885 0.000000 10.376240 5.687791 3.652812 2.128357 7.447222 5.155847 4.617993 3.465670 6.568447 4.745104 2.776473 7.171464 3.623832 6.636116 8.583050 7.653516 9.402170 8.969691 5.753110 4.467728 1.106222 5.581943 3.753874 5.588517 9.138389 7.570556 10.481025 5.770947 5.118758 6.793519 5.363780 4.113421 4.924755 1.810607 1.806186 0.000000 0.5694923 0.1370224 0.1240935 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11082 LenP2D= 35339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.39D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1377.99617253354 -1377.98206669500 0.014105838542 -1378.19134685728 -0.209280162276 -1378.27661030498 -0.085263447702 -1378.31929045380 -0.042680148815 -1378.32316900300 -0.003878549201 -1378.32368078939 -0.000511786392 -1378.32379744591 -0.000116656517 -1378.32382001246 -0.000022566553 -1378.32373999699 0.000080015469 -1378.32373973173 0.000000265255 -1378.32374050265 -0.000000770918 -1378.32374069864 -0.000000195992 -1378.32374076399 -0.000000065348 -1378.32374076532 -0.000000001331 -1378.32374076555 -0.000000000230 -1378.32374076552 0.000000000035 -1378.32374076548 0.000000000034 -1378.32374077 18 1.373949280830e+03 -6.776055243785e+03 2.254697897728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61871639e+00 3.01246615e-01 -1.63888165e+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 29 30 31 32 33 34 35 36 17 8 8 8 8 6 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 0.034380257 -0.000627618 -0.029198019 0.004351048 0.010219781 -0.003178825 -0.003890745 -0.000317668 -0.009493730 -0.012085458 0.004855443 0.001582104 0.013895415 0.016284460 0.076881153 -0.004119229 -0.004757181 0.004818811 0.000365447 -0.014162505 0.010934652 0.010416692 -0.007381517 0.004855782 -0.008467367 -0.012491820 -0.068399206 0.005769206 -0.002321029 0.011351620 0.008193990 -0.005617702 0.016587024 -0.006441733 0.002371351 0.006666294 -0.001736036 -0.000672962 0.002134622 -0.004896105 -0.004694215 -0.003297002 0.002777271 0.004691543 0.007085435 -0.004119748 -0.005973282 -0.002639821 0.001988955 0.005744726 0.005592015 -0.015320788 0.000142589 0.012720104 0.013854672 0.002721665 -0.004823072 -0.002663177 -0.000896464 -0.010790561 -0.012598094 -0.002191853 -0.000536268 0.001054298 0.000410344 -0.000753629 -0.002619106 -0.002006112 -0.000066838 -0.002043616 -0.001432794 -0.000100316 -0.000935413 0.000006390 0.000780626 0.001039379 -0.001971725 -0.002690255 0.002684242 0.001673806 -0.000671940 -0.003270597 0.006341453 -0.005033697 0.000034906 0.000895252 -0.004359252 -0.001000332 0.004635229 -0.006579040 0.001259983 0.007442519 0.004487822 -0.006918087 0.000637107 0.004292078 -0.006601400 0.007592165 -0.000255488 0.000001462 -0.000295783 -0.003873074 -0.003566296 -0.003161882 -0.007595264 0.001226106 -0.005691712 -0.006434844 0.076881153 0.012444130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1378.34594038061 -1378.34616592143 -0.000225540820 -1378.34614345541 0.000022466028 -1378.34617053661 -0.000027081203 -1378.34631234527 -0.000141808663 -1378.34630991136 0.000002433917 -1378.34631311836 -0.000003207005 -1378.34631302895 0.000000089408 -1378.34631317376 -0.000000144807 -1378.34631317833 -0.000000004575 -1378.34631317866 -0.000000000327 -1378.34631317867 -0.000000000012 -1378.34631317868 -0.000000000002 -1378.34631318 13 1.372656162704e+03 -6.711403315740e+03 2.223194578463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V -100.708760 -18.797757 -18.797168 -18.796169 -18.752405 -9.991194 -9.983934 -9.978332 -9.977319 -9.973544 -9.953479 -9.950251 -9.949937 -9.928648 -9.928026 -9.927565 -9.926830 -9.924164 -9.922342 -9.919955 -9.914178 -9.187776 -7.013469 -6.999937 -6.999415 -0.984394 -0.970669 -0.955763 -0.946183 -0.816849 -0.789468 -0.769375 -0.711520 -0.697970 -0.696222 -0.684597 -0.656465 -0.636093 -0.626146 -0.585360 -0.569863 -0.555384 -0.547931 -0.512869 -0.488814 -0.476625 -0.466132 -0.452205 -0.437185 -0.433906 -0.427525 -0.422672 -0.415472 -0.409237 -0.406143 -0.396529 -0.394917 -0.392465 -0.384544 -0.379158 -0.366902 -0.355063 -0.353700 -0.346155 -0.337308 -0.328493 -0.322006 -0.313942 -0.309494 -0.296831 -0.288607 -0.273985 -0.271019 -0.260306 -0.245816 -0.235235 -0.227110 -0.215853 -0.207344 -0.199532 -0.101260 -0.055418 -0.053702 -0.044944 -0.019048 -0.003773 0.011068 0.039515 0.046620 0.070266 0.086687 0.092039 0.100732 0.105339 0.107746 0.124271 0.133915 0.138656 0.140555 0.141766 0.147552 0.152365 0.157069 0.160334 0.161426 0.166246 0.171997 0.179818 0.184500 0.189317 0.190919 0.197600 0.214663 0.217802 0.227919 0.233054 0.239464 0.250238 0.257125 0.258548 0.263902 0.274734 0.287411 0.290516 0.294478 0.296626 0.300832 0.306738 0.307896 0.312773 0.318697 0.334063 0.340441 0.343656 0.350583 0.357089 0.363097 0.371931 0.373776 0.381856 0.387761 0.395032 0.396639 0.405411 0.412165 0.414664 0.424380 0.428253 0.433321 0.449853 0.456961 0.472787 0.474924 0.483166 0.491639 0.500930 0.507665 0.521604 0.532977 0.543415 0.559432 0.575449 0.578584 0.597657 0.607867 0.620649 0.626516 0.646335 0.650204 0.661291 0.682739 0.696152 0.714790 0.725690 0.741797 0.758107 0.778198 0.784542 0.801773 0.809233 0.836411 0.846944 0.860107 0.878922 0.879985 0.884367 0.900878 0.903983 0.922688 0.933020 0.945476 0.961315 0.966787 0.984514 0.990723 0.995647 1.040419 1.048828 1.061420 1.076122 1.078054 1.084188 1.096048 1.106800 1.122722 1.126975 1.132530 1.151310 1.155965 1.176355 1.185372 1.193746 1.211169 1.227799 1.241555 1.265412 1.358542 1.419556 1.461862 1.670232 1.710782 1.739612 1.788653 5.869228 5.900915 5.904616 8.799565 22.241495 22.388475 22.502383 22.506270 22.516288 22.529069 22.557712 22.565464 22.573145 22.605527 22.653741 22.670209 22.685908 22.703484 22.763363 22.779297 41.529639 41.544715 41.552306 41.569480 217.701059 137.016889 29.116603 29.117663 29.117291 29.117129 15.954885 15.954853 15.955582 15.956602 15.954702 15.958450 15.958444 15.958428 15.954485 15.953773 15.954050 15.954585 15.952337 15.954382 15.954449 15.953844 21.398084 20.479142 20.497385 20.497638 2.407407 2.539394 2.653186 2.609026 1.902214 1.628947 2.248550 1.774193 1.671054 1.699570 1.979091 1.627352 1.690501 1.658936 1.814260 1.516770 1.661907 1.643105 1.490416 1.470816 1.541695 1.598698 1.732127 1.629685 1.415112 1.314653 1.481951 1.210350 1.311173 1.335218 1.324456 1.204315 1.249934 1.303401 1.517171 1.534511 1.566590 1.386704 1.452578 1.657651 1.681004 1.483584 1.879559 1.806817 1.847978 1.906842 2.373386 2.164205 1.861878 1.173246 2.195079 1.767139 1.880685 1.994618 2.215716 1.878009 1.426713 1.626383 1.658789 2.665742 1.885361 2.036066 1.974424 2.016002 1.699979 1.277166 1.712833 1.435631 1.775940 1.234241 1.308207 1.281731 1.287656 1.252079 1.185789 1.426797 1.420068 1.405524 1.621885 1.542962 1.302017 1.619846 1.610435 1.306844 1.630679 1.273628 1.752507 1.374430 1.433442 1.500681 1.486819 1.295257 1.572753 1.581234 2.084887 1.398110 1.579555 1.572702 1.496330 1.797503 1.817624 1.919130 1.629543 1.661809 2.008705 1.831082 1.682855 2.008424 1.622916 1.659660 2.009591 1.919878 1.914900 1.583633 2.045669 1.637347 1.704793 1.730229 1.941425 2.145492 2.242163 1.939300 1.995459 1.831114 2.167519 1.777127 1.859278 1.940662 2.153869 2.319750 2.471300 1.687836 2.121453 2.155508 2.610810 1.828291 2.121217 2.325074 3.122069 3.241090 2.499897 2.209421 2.337859 2.664116 2.440536 3.155451 2.318455 2.718353 2.507459 2.577929 2.423630 2.775329 2.672366 2.599472 2.550869 2.652829 2.582182 2.672290 2.943265 2.651357 2.749074 2.838796 2.726379 2.804602 2.896219 2.759600 2.875233 2.918741 2.848176 2.987140 2.927297 3.060082 2.704991 2.819282 2.694816 2.791535 3.080785 3.138707 2.761394 3.004219 2.888241 2.673639 2.724240 2.771435 2.638950 2.726315 2.603575 3.014974 2.973707 2.841716 2.949159 2.784080 2.891158 2.981621 5.173189 5.387724 5.428300 5.468121 16.519132 16.515010 16.580784 34.859251 57.409329 57.404733 57.391678 57.405562 57.396061 57.392675 57.407629 57.409799 57.407224 57.405316 57.398567 57.387863 57.397407 57.398925 57.382065 57.385408 105.843564 105.842642 105.841490 105.839816 561.917604 1.372656162704D+03 PT4883.100S 2018-01-25T08:36:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O C 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 -0.012287 -0.253953 -0.317621 -0.262713 -0.175475 0.198023 0.132851 0.037922 -0.041272 -0.363478 0.227879 0.405035 -0.384737 -0.350351 -0.367456 -0.229318 -0.219193 -0.155696 -0.503774 -0.538889 -0.540049 0.267727 0.261627 0.256588 0.269882 0.256164 0.257380 0.222282 0.247488 0.232990 0.228339 0.251393 0.236673 0.268226 0.230337 0.227457 0.00000 -9.99119 -9.98393 -9.97833 -9.97732 -9.97354 -9.95348 -9.95025 -9.94994 -9.92865 -9.92803 -9.92756 -9.92683 -9.92416 -9.92234 -9.91996 -9.91418 -9.18778 -7.01347 -6.99994 -6.99942 -0.98439 -0.97067 -0.95576 -0.94618 -0.81685 -0.78947 -0.76938 -0.71152 -0.69797 -0.69622 -0.68460 -0.65646 -0.63609 -0.62615 -0.58536 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 0.74383 1.22402 0.97460 1.01038 1.08829 0.92831 1.78990 1.80267 1.79495 0.22835 0.22767 0.22800 0.75934 0.91846 0.82306 0.71856 0.97521 0.81682 1.13230 0.85941 0.94094 0.90670 1.25591 1.16516 1.01304 0.42236 0.37325 0.20645 1.13233 0.85942 0.93756 0.92838 1.16689 1.14833 1.11033 0.32515 0.33037 0.37757 1.13233 0.85941 0.94122 0.91349 1.05560 1.28571 1.08506 0.29262 0.44608 0.28081 1.13255 0.85914 0.97571 0.87830 1.33376 0.96167 1.06346 0.43497 0.35322 0.22634 1.17429 0.81383 0.74566 0.47057 0.89054 0.85570 0.88009 -0.06241 0.10207 -0.08022 1.17443 0.81370 0.76482 0.38803 0.88602 0.78548 0.86165 0.06443 0.07497 0.06542 1.17434 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0.83310 0.95531 0.13898 0.13408 0.20059 1.17437 0.81431 0.74744 0.69772 0.96235 0.93479 0.72987 0.20569 0.17631 0.08415 0.51125 0.21688 0.51048 0.23116 0.51457 0.23333 0.50987 0.21375 0.51159 0.23116 0.51113 0.23043 0.51227 0.24434 0.51278 0.27227 0.51299 0.24889 0.51194 0.25332 0.51016 0.23469 0.51390 0.25564 0.50859 0.23281 0.51369 0.25305 0.51249 0.26305 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 36 Cl O O O O C 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 -0.052405 -0.275525 -0.316336 -0.292336 -0.219115 0.209881 0.121037 0.058156 -0.020718 -0.358496 0.233983 0.382815 -0.379377 -0.339777 -0.350680 -0.234200 -0.218779 -0.108885 -0.488845 -0.530928 -0.526992 0.271874 0.258355 0.252102 0.276379 0.257247 0.258440 0.243384 0.214952 0.238126 0.234743 0.255148 0.230457 0.258600 0.233262 0.224454 0.00000 -1.48127497e+00 -1.05112175e-01 -1.58164290e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7650 -0.2672 -4.0201 5.5144 -125.5574 -121.7602 -133.5300 1.4976 8.4257 -0.8037 1.3918 5.1890 -6.5808 1.4976 8.4257 -0.8037 -205.7204 14.2055 15.6296 -59.3622 31.4304 14.4784 -62.6783 -5.6509 12.0285 8.7868 -8496.9473 -883.2574 -1838.2252 -186.1870 764.2262 -280.0985 129.2295 293.5656 97.5477 -1448.2513 -1734.6664 -389.2193 116.4820 147.3801 -83.4402 0 -1378.3463132 4.828E-9 8.297E-5 1.0347929,3.8579006,-4.8926935,1.113433,6.2643141,-0.5975558 C01 [X(C16H15Cl1O4)] -1.481275 -0.1051122 -1.5816429 @ -0.000044914 0.000000353 0.000038638 0.000014281 -0.000057852 0.000040386 -0.000023904 -0.000039878 -0.000089987 0.000294773 0.000079686 0.000146606 -0.000010879 -0.000053544 0.000014124 0.000225516 0.000082953 0.000058349 -0.000157612 0.000035638 -0.000087588 0.000140864 0.000013986 0.000205723 -0.000094993 0.000031417 -0.000141518 -0.000116321 -0.000109858 0.000004704 -0.000359535 -0.000063904 -0.000163041 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AuxInfo=1/0/N:21,19,20,14,15,16,17,10,13,12,18,6,11,9,7,8,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;s5s6;s6;s4s8;s9;s10s11;s12;s12;s14;s15;s1s16s17;s2;s3;s4;s10;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000240471 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.62179999999984 0 1 AuxInfo=1/0/N:21,19,20,14,15,16,17,10,13,12,18,6,11,9,7,8,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;s5s6;s6;s4s8;s9;s10s11;s12;s12;s14;s15;s1s16s17;s2;s3;s4;s10;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13499.inp" -scrdir="/scratch/" chk=000240471-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240471 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 35 16 16 16 16 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 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 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| 0.000287 0.000084 0.044915 0.019115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.414125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.2062887080 248 576 248 80 80 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 36 36 36 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 0 291.62179999999984 AuxInfo=1/0/N:21,19,20,14,15,16,17,10,13,12,18,6,11,9,7,8,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;s5s6;s6;s4s8;s9;s10s11;s12;s12;s14;s15;s1s16s17;s2;s3;s4;s10;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373035 0.000000 8.825378 2.894463 0.000000 10.553074 4.956250 2.892135 0.000000 6.814785 3.951637 6.007066 6.422852 0.000000 7.062691 2.400564 3.758996 4.246747 2.400176 0.000000 7.152623 1.397685 2.456211 3.764170 3.617847 1.427589 0.000000 8.354755 2.483645 1.418210 2.476039 4.795146 2.467242 1.423394 0.000000 6.134448 2.873525 5.031967 5.747057 1.271564 1.503222 2.578409 3.868832 0.000000 8.223579 3.696269 4.238375 3.701363 2.897901 1.418965 2.452758 2.824641 2.500897 0.000000 9.304668 3.764861 2.470404 1.407275 5.061493 2.840588 2.462909 1.425070 4.342146 2.435069 0.000000 4.634253 2.974821 5.531926 6.689446 2.400539 2.612100 3.203960 4.581305 1.502124 3.773707 5.300199 0.000000 9.256761 4.235290 3.756646 2.412509 4.277780 2.462200 2.844707 2.461448 3.810290 1.405105 1.413399 4.978196 0.000000 4.102191 3.062890 5.304422 6.568866 3.651108 3.074421 3.299987 4.497214 2.557680 4.189510 5.271525 1.418958 5.156132 0.000000 4.102849 3.953811 6.725256 8.027144 2.855249 3.864002 4.444618 5.859807 2.511120 4.983807 6.629204 1.419268 6.263694 2.447474 0.000000 2.791513 4.072150 6.328076 7.803038 4.817901 4.477280 4.565310 5.707786 3.847781 5.591540 6.562002 2.459388 6.525160 1.410279 2.831626 0.000000 2.794941 4.773232 7.558782 9.070443 4.244449 5.054659 5.450613 6.835020 3.817058 6.214572 7.700192 2.460158 7.437857 2.833957 1.409122 2.466894 0.000000 1.823348 4.798605 7.362945 8.948175 5.029809 5.274957 5.474717 6.746004 4.311254 6.442055 7.646598 2.810923 7.524071 2.424890 2.423084 1.409669 1.409976 0.000000 6.270247 1.478539 2.848952 5.410227 5.344951 3.696782 2.494414 3.057467 4.193475 4.909109 4.450749 3.927379 5.219114 3.544572 4.815644 4.168130 5.287067 4.983879 0.000000 9.990667 3.763747 1.486062 3.190656 6.630626 4.598434 3.419258 2.422309 5.844554 4.937525 3.114134 6.523800 4.349239 6.522165 7.607274 7.583310 8.531207 8.498603 3.847967 0.000000 10.676859 5.434994 3.020971 1.482953 7.441299 5.116424 4.412613 3.075075 6.593564 4.768682 2.456616 7.290765 3.576834 6.888864 8.669668 7.963784 9.553482 9.218538 5.509332 3.556786 0.000000 8.426534 4.551990 5.330511 4.586646 2.618869 2.160269 3.433532 3.918298 2.655258 1.094324 3.433433 3.976274 2.177327 4.560652 5.025507 5.920486 6.292199 6.644854 5.831372 5.978228 5.690508 0.000000 10.170403 5.328269 4.624208 2.603734 4.981519 3.461720 3.937777 3.441329 4.689749 2.189887 2.160784 5.900511 1.093353 6.084080 7.158161 7.438884 8.348191 8.445099 6.289792 5.083357 3.784791 2.542051 0.000000 4.960766 2.931921 4.621091 5.691614 3.976441 2.748718 2.825495 3.790400 2.783342 3.702432 4.468258 2.181653 4.448728 1.095384 3.441556 2.169287 3.929238 3.418311 3.322192 5.942389 5.907298 4.219533 5.355178 0.000000 4.974420 4.421279 7.172162 8.356831 2.548582 4.135520 4.850891 6.259011 2.684435 5.139899 6.954164 2.167704 6.478147 3.432218 1.094591 3.925902 2.179792 3.423650 5.456105 7.888492 9.150920 5.049653 7.322185 4.336445 0.000000 2.916719 4.629678 6.530071 8.006974 5.777122 5.143048 5.074164 6.036641 4.738893 6.178967 6.874398 3.455258 6.953775 2.185253 3.925235 1.093835 3.453065 2.177759 4.431322 7.875856 7.968572 6.574645 7.836251 2.511902 5.019443 0.000000 2.923706 5.681327 8.523571 10.087091 4.921885 6.010941 6.427787 7.828727 4.694388 7.151897 8.707750 3.455691 8.414938 3.927624 2.184199 3.453560 1.093740 2.178802 6.178470 9.423503 10.607490 7.159738 9.312527 5.022900 2.529239 4.349226 0.000000 7.262914 2.134677 2.467678 5.301744 6.078118 4.334288 2.982639 3.142250 5.001955 5.422814 4.551587 4.919541 5.523450 4.629636 5.775531 5.260864 6.286803 6.037640 1.100863 3.174609 5.343870 6.413737 6.558559 4.347028 6.316597 5.481799 7.126592 0.000000 6.207536 2.140553 2.853825 5.172230 5.693172 3.832208 2.682821 3.030612 4.455377 4.910143 4.292382 4.115585 5.098983 3.383422 5.157731 3.941016 5.540610 4.995834 1.104698 4.134047 5.042643 5.846435 6.119094 2.899482 5.930938 3.968759 6.511058 1.797098 0.000000 5.502849 2.051620 3.935257 6.491371 5.545779 4.302064 3.314448 4.096914 4.440313 5.631139 5.474667 3.853237 6.122673 3.480658 4.457535 3.789964 4.695054 4.373934 1.101306 4.832639 6.596107 6.452635 7.207320 3.564210 5.136464 4.089147 5.490080 1.815518 1.809722 0.000000 9.784182 3.461458 2.135839 3.879408 6.146135 4.399458 3.312216 2.710739 5.475956 4.866132 3.521778 6.202306 4.525819 6.412625 7.149322 7.490862 8.123883 8.254476 3.779104 1.105757 4.502940 5.839796 5.323091 5.998079 7.309515 7.918164 8.942113 3.129225 4.333792 4.634897 0.000000 10.794404 4.541318 2.139410 2.548630 6.905407 4.869874 3.901633 2.706136 6.225610 4.889103 2.855724 7.080844 4.049932 7.123222 8.224445 8.274793 9.238080 9.237860 4.795134 1.105040 3.095660 5.877911 4.581905 6.466627 8.454383 8.571576 10.152240 4.222767 4.974627 5.818963 1.811164 0.000000 10.398700 4.398469 2.072927 3.965060 7.600891 5.560455 4.281001 3.324436 6.755528 5.981238 4.070063 7.288638 5.375183 7.173268 8.332023 8.108825 9.145836 9.024542 4.134964 1.100746 3.990180 7.038482 6.086653 6.596064 8.665800 8.309013 10.019888 3.251907 4.391932 5.048152 1.809961 1.811191 0.000000 10.207377 4.929068 2.313702 2.144064 7.492981 5.107128 4.139010 2.813099 6.536588 5.064206 2.743777 7.078708 4.062877 6.601864 8.418848 7.583752 9.214718 8.822951 4.762085 2.966867 1.103464 6.080402 4.510759 5.657978 8.952414 7.548259 10.255648 4.483884 4.296056 5.838802 3.993584 2.803560 3.206263 0.000000 11.768064 6.431133 3.843952 2.063230 8.388429 6.109964 5.423527 4.043082 7.603085 5.656409 3.335537 8.360148 4.365856 7.987246 9.732096 9.061876 10.638965 10.316431 6.477729 4.053319 1.100213 6.525481 4.374116 7.006485 10.177772 9.050344 11.687584 6.200301 6.045532 7.570151 5.038264 3.392730 4.344431 1.814885 0.000000 10.376241 5.687791 3.652813 2.128357 7.447221 5.155847 4.617993 3.465670 6.568446 4.745104 2.776472 7.171464 3.623831 6.636116 8.583049 7.653516 9.402170 8.969691 5.753110 4.467728 1.106222 5.581942 3.753873 5.588516 9.138389 7.570556 10.481025 5.770948 5.118758 6.793519 5.363780 4.113422 4.924755 1.810607 1.806186 0.000000 C16H15ClO4 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 0 291.62179999999984 AuxInfo=1/0/N:21,19,20,14,15,16,17,10,13,12,18,6,11,9,7,8,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s3s7;s5s6;s6;s4s8;s9;s10s11;s12;s12;s14;s15;s1s16s17;s2;s3;s4;s10;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5694923 0.1370224 0.1240935 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= 12880 NPrTT= 65465 LenC2= 11082 LenP2D= 35339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.39D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1378.03713223727 -1377.27977618294 0.757356054336 -1377.97655287528 -0.696776692345 -1378.24438375565 -0.267830880368 -1378.33493604930 -0.090552293652 -1378.33878806189 -0.003852012592 -1378.34470428671 -0.005916224817 -1378.34593775721 -0.001233470504 -1378.34625853474 -0.000320777524 -1378.34628778192 -0.000029247177 -1378.34629844853 -0.000010666612 -1378.34630223876 -0.000003790231 -1378.34630184972 0.000000389040 -1378.34630279186 -0.000000942139 -1378.34630300571 -0.000000213850 -1378.34630305876 -0.000000053054 -1378.34630306613 -0.000000007364 -1378.34630306633 -0.000000000204 -1378.34630306644 -0.000000000112 -1378.34630306643 0.000000000012 -1378.34630307 20 1.372656155248e+03 -6.711403077873e+03 2.223194330851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408904. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.24D+02 1.15D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.75D+02 2.10D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.91D-01 1.39D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.96D-04 3.30D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.11D-07 2.67D-05. 12 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.47D-11 2.45D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.15D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.306 9.619 191.209 -19.691 8.637 134.436 501.070 26.094 409.743 -56.596 42.774 248.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3276.500S 2018-01-25T08:50:16.000+01:00 -100.70876 -18.79776 -18.79716 -18.79617 -18.75240 -9.99119 -9.98395 -9.97834 -9.97732 -9.97355 -9.95348 -9.95025 -9.94994 -9.92864 -9.92803 -9.92757 -9.92683 -9.92417 -9.92235 -9.91996 -9.91419 -9.18777 -7.01347 -6.99993 -6.99941 -0.98440 -0.97067 -0.95577 -0.94618 -0.81684 -0.78947 -0.76937 -0.71152 -0.69797 -0.69623 -0.68460 -0.65647 -0.63610 -0.62615 -0.58536 -0.56986 -0.55539 -0.54793 -0.51287 -0.48881 -0.47662 -0.46613 -0.45220 -0.43719 -0.43391 -0.42753 -0.42267 -0.41547 -0.40924 -0.40615 -0.39653 -0.39492 -0.39247 -0.38455 -0.37916 -0.36691 -0.35507 -0.35371 -0.34616 -0.33731 -0.32849 -0.32201 -0.31394 -0.30950 -0.29684 -0.28861 -0.27398 -0.27102 -0.26031 -0.24582 -0.23524 -0.22711 -0.21585 -0.20735 -0.19953 -0.10126 -0.05542 -0.05371 -0.04495 -0.01905 -0.00377 0.01108 0.03951 0.04662 0.07026 0.08668 0.09203 0.10073 0.10533 0.10775 0.12427 0.13392 0.13865 0.14055 0.14177 0.14755 0.15237 0.15706 0.16033 0.16142 0.16625 0.17199 0.17981 0.18450 0.18930 0.19091 0.19759 0.21465 0.21780 0.22792 0.23305 0.23945 0.25022 0.25711 0.25852 0.26386 0.27470 0.28739 0.29051 0.29447 0.29662 0.30082 0.30672 0.30788 0.31275 0.31870 0.33408 0.34043 0.34366 0.35056 0.35708 0.36310 0.37192 0.37377 0.38183 0.38772 0.39502 0.39658 0.40541 0.41216 0.41465 0.42436 0.42827 0.43332 0.44985 0.45696 0.47279 0.47492 0.48317 0.49164 0.50095 0.50768 0.52163 0.53298 0.54341 0.55946 0.57549 0.57860 0.59767 0.60788 0.62065 0.62651 0.64637 0.65020 0.66131 0.68275 0.69615 0.71480 0.72571 0.74182 0.75810 0.77820 0.78453 0.80178 0.80925 0.83640 0.84694 0.86012 0.87892 0.87999 0.88436 0.90087 0.90397 0.92267 0.93301 0.94545 0.96131 0.96679 0.98450 0.99073 0.99565 1.04040 1.04880 1.06144 1.07611 1.07799 1.08420 1.09603 1.10680 1.12274 1.12697 1.13253 1.15131 1.15596 1.17632 1.18536 1.19373 1.21120 1.22778 1.24153 1.26541 1.35854 1.41955 1.46185 1.67023 1.71080 1.73965 1.78865 5.86922 5.90095 5.90462 8.79958 22.24149 22.38847 22.50238 22.50627 22.51629 22.52907 22.55771 22.56546 22.57314 22.60552 22.65374 22.67020 22.68591 22.70348 22.76336 22.77929 41.52964 41.54472 41.55231 41.56947 217.70106 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 36 Cl O O O O C 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 -0.052441 -0.275547 -0.316449 -0.292315 -0.219116 0.209924 0.120992 0.058399 -0.020693 -0.358546 0.233702 0.382616 -0.379225 -0.339728 -0.350669 -0.234265 -0.218749 -0.108753 -0.488844 -0.530844 -0.526905 0.271918 0.258367 0.252160 0.276373 0.257261 0.258415 0.243361 0.214970 0.238127 0.234703 0.255119 0.230439 0.258553 0.233245 0.224444 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 21 Cl O O O O C C C C C C C C C C C C C C C C -0.052441 -0.275547 -0.316449 -0.292315 -0.219116 0.209924 0.120992 0.058399 -0.020693 -0.086628 0.233702 0.382616 -0.120858 -0.087568 -0.074295 0.022996 0.039666 -0.108753 0.207615 0.189417 0.189337 0.00000 1.32641489e+00 -1.66693557e+00 -4.11444177e-01 2.99305693e+02 9.61938426e+00 1.91208856e+02 -1.96911287e+01 8.63730008e+00 1.34435581e+02 -5.3005 -0.0010 0.0013 0.0017 2.4519 9.8158 23.6795 33.1494 46.3915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5731 33.1388 46.3640 65.0982 68.5135 77.0459 89.9191 99.2356 117.5788 136.9439 146.6246 154.8858 168.0154 178.8644 202.1079 228.5324 239.5471 257.5441 293.1561 302.0775 328.5058 342.6072 379.3845 389.0359 408.8483 429.8221 466.5989 502.9750 505.8042 532.2543 567.5840 610.4432 621.6833 631.6464 677.6662 692.5972 718.1532 746.0354 783.5522 818.8478 832.0568 834.6316 850.2322 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1.4111 1.5431 2.5316 1.3523 2.0179 3.3932 3.0473 1.4657 9.6740 5.3916 2.6948 3.7750 1.2755 1.2015 1.4528 1.1141 1.2293 1.1270 1.1137 1.4949 2.4292 1.0716 1.0532 11.2605 7.7578 7.8873 6.9479 6.6633 1.0298 1.0312 1.0301 1.1052 1.1033 1.1020 1.1031 1.1058 1.1035 1.0889 1.0886 1.0884 1.0961 1.0973 1.0970 0.0018 0.0041 0.0040 0.0068 0.0061 0.0094 0.0255 0.0172 0.0192 0.0380 0.0410 0.0195 0.0196 0.0513 0.2027 0.1625 0.1441 0.2994 0.3372 0.3634 0.4604 0.3663 0.4073 0.5423 0.2933 0.7655 0.5306 0.8407 0.8278 0.9983 0.9293 1.2944 1.6137 1.2415 1.5755 1.2019 2.1088 1.1297 2.0098 1.4968 0.5790 0.6880 0.7957 2.2584 3.7130 3.4991 0.7944 0.7582 0.7910 3.4025 2.2494 2.6007 1.8947 0.8887 0.9693 0.9050 0.9056 1.1363 1.1150 1.1027 1.2224 2.0565 1.1139 1.7535 3.1276 2.9787 1.4435 10.4595 5.9653 3.0670 4.3240 1.5114 1.4602 1.7828 1.3852 1.5373 1.4125 1.4013 1.8897 3.1041 1.3764 1.3707 15.5546 11.1702 11.6373 10.3395 9.9913 5.3741 5.3923 5.4341 6.1572 6.1634 6.2424 6.3344 6.3627 6.3618 6.3267 6.3849 6.3856 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