Gaussian 09 GINC-KIMIK2034 CBGUSER 000099812 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:7,17,16,14,15,12,13,10,11,8,9,6,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11894.inp" -scrdir="/scratch/" chk=000099812.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000099812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 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 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 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 1 2 2 2 3 3 3 4 4 4 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 5 5 6 7 5 8 9 6 10 11 18 19 20 21 12 22 13 23 14 24 15 25 16 26 16 27 17 28 17 29 30 31 1.2266 1.4938 1.3548 1.4993 1.4829 1.3808 1.3807 1.4545 1.3948 1.395 1.0871 1.0936 1.0954 1.0954 1.3949 1.086 1.3949 1.086 1.395 1.0874 1.3949 1.0875 1.3949 1.0862 1.3949 1.0861 1.3949 1.086 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 8 6 6 10 1 1 2 2 2 4 2 2 2 19 19 20 3 3 12 3 3 13 4 4 14 4 4 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 8 9 9 10 11 11 2 3 3 4 18 18 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 17 28 28 17 29 29 13 30 30 15 31 31 122.0469 114.9878 122.9502 118.9711 118.9558 122.0731 120.0058 119.9961 119.9981 120.6106 120.2575 119.1194 127.5125 120.7082 111.7762 113.5439 110.2325 110.3094 107.1097 107.066 108.3816 118.9546 121.3758 119.6695 118.9682 121.3815 119.6503 119.9999 120.8672 119.1329 120.0019 120.866 119.1321 120.0123 119.9974 119.9903 119.9972 120.0039 119.9988 120.0017 120.0048 119.9935 119.9979 120.0065 119.9955 119.9945 119.9988 120.0067 120.0005 120.0034 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 8 8 9 9 5 5 9 9 5 5 8 8 10 10 11 11 6 6 11 11 6 6 10 10 3 3 22 22 3 3 23 23 4 4 24 24 4 4 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 1 3 1 3 4 18 4 18 19 20 21 19 20 21 1 2 1 2 12 22 12 22 13 23 13 23 2 18 2 18 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 17 28 17 28 17 29 17 29 13 30 13 30 12 30 12 30 15 31 15 31 14 31 14 31 -178.705 0.0141 2.6695 -178.6113 179.9919 0.6845 -1.4928 179.1998 178.511 -61.3157 58.3387 -0.1006 120.0727 -120.2729 -91.2851 89.9911 88.7018 -90.022 179.9834 -0.0048 -0.0031 -179.9912 -179.9796 0.0005 0.0069 179.987 -89.4867 89.8721 90.52 -90.1212 -179.9932 -0.016 0.0001 179.9772 -179.9929 0.0074 0.0138 -179.9858 -0.0061 179.9957 179.9822 -0.0159 -0.0014 179.9972 -179.9819 0.0167 -0.0139 -179.9942 -179.9914 0.0283 -0.0139 179.9906 179.9858 -0.0097 0.0114 -179.9971 -179.9904 0.0011 -0.0076 -179.9991 179.9938 0.0023 0.0138 -179.9815 179.9941 -0.0012 0.0001 179.9954 179.9956 -0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7666 LenP2D= 25430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.02D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00421 0.00706 0.01604 0.01678 0.01955 0.02063 0.02091 0.02140 0.02153 0.02156 0.02157 0.02157 0.02159 0.02163 0.02176 0.02185 0.02192 0.02221 0.02252 0.02257 0.02291 0.02422 0.02710 0.03607 0.04279 0.06623 0.06798 0.14713 0.15260 0.15592 0.15940 0.15986 0.15998 0.16001 0.16001 0.16011 0.16014 0.16051 0.16080 0.16422 0.16570 0.20108 0.20532 0.21971 0.22022 0.22034 0.22287 0.23061 0.23521 0.23756 0.25242 0.26691 0.31537 0.32638 0.33587 0.33927 0.34364 0.34393 0.35008 0.35119 0.35259 0.35261 0.35267 0.35269 0.35272 0.35279 0.35287 0.35400 0.35606 0.36429 0.40815 0.42076 0.42473 0.42750 0.43886 0.45136 0.46258 0.46358 0.46464 0.46569 0.47414 0.48272 0.50073 0.53346 0.60221 0.85664 RFO step: Lambda=-5.63656571D-09. 1 2 0.00040250 0.00000008 0.00000006 0.00000003 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 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 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 2.41005 2.84393 2.60917 2.86466 2.85108 2.68605 2.68579 2.78184 2.69863 2.70011 2.07704 2.09350 2.08540 2.08366 2.66953 2.06910 2.66277 2.06919 2.66486 2.06349 2.66130 2.07333 2.67185 2.07048 2.67663 2.07028 2.67331 2.07074 2.67436 2.07023 2.07087 2.07031 2.07605 2.00773 2.19312 2.14407 2.05831 2.07775 2.18051 2.04818 2.05399 2.09196 2.07454 2.11667 2.27424 2.02791 1.97960 1.94658 1.95498 1.89665 1.88463 1.87757 1.90147 2.10017 2.09158 2.09091 2.10414 2.06540 2.11361 2.10815 2.09615 2.07840 2.12018 2.07469 2.08828 2.09752 2.09055 2.09509 2.09541 2.09334 2.09442 2.10506 2.08651 2.09160 2.09396 2.09299 2.09623 2.09099 2.09570 2.09645 2.08473 2.09898 2.09943 -2.66171 0.48264 0.36641 -2.77242 3.08504 0.00532 0.07004 -3.00968 1.77273 -2.39579 -0.29415 -1.49111 0.62356 2.72520 -2.52534 0.61352 0.53148 -2.61285 3.06921 -0.03727 0.01329 -3.09319 -3.08925 0.04314 -0.02912 3.10327 0.34988 -2.85221 -2.82683 0.25426 3.12364 0.01614 0.01728 -3.09023 -3.13580 0.01594 -0.02672 3.12502 0.00942 -3.12509 3.11591 -0.01859 0.02218 -3.12688 -3.10995 0.02418 0.00279 -3.13314 3.11064 -0.02530 0.01593 -3.13083 -3.13589 0.00054 -0.01661 3.13568 3.11788 -0.01302 0.00086 3.13176 -3.13326 -0.00237 -0.01418 3.13735 3.12173 -0.00992 0.00492 3.13656 -3.13150 0.00015 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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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-0.00006 -0.00003 -0.00004 -0.00001 0.00005 0.00004 0.00003 0.00002 -0.00020 -0.00037 -0.00013 -0.00030 0.00011 0.00013 0.00004 0.00006 -0.00013 -0.00013 -0.00006 -0.00006 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00003 0.00003 0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00005 0.00000 0.00000 -0.00004 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00015 -0.00007 -0.00016 0.00000 -0.00012 0.00000 -0.00012 0.00018 0.00017 0.00022 0.00018 0.00017 0.00021 0.00008 0.00017 0.00004 0.00013 0.00001 -0.00007 0.00004 -0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00011 -0.00008 0.00004 0.00003 0.00007 0.00009 0.00014 -0.00002 -0.00004 -0.00008 -0.00010 -0.00004 -0.00002 0.00004 0.00006 0.00000 0.00004 -0.00002 0.00002 -0.00005 0.00003 -0.00010 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00004 -0.00006 0.00000 0.00002 -0.00009 -0.00007 0.00002 0.00000 0.00005 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00011 -0.00007 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00008 -0.00002 0.00001 -0.00002 0.00009 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00024 -0.00024 -0.00026 -0.00025 -0.00011 -0.00006 -0.00010 -0.00005 0.00048 0.00046 0.00050 0.00047 0.00045 0.00049 0.00029 0.00029 0.00024 0.00023 -0.00006 -0.00010 0.00000 -0.00004 0.00005 0.00006 0.00000 0.00001 -0.00021 -0.00027 -0.00021 -0.00026 0.00013 0.00020 0.00013 0.00019 -0.00014 -0.00017 -0.00013 -0.00016 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00010 -0.00006 0.00005 0.00002 0.00008 0.00005 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00003 -0.00009 -0.00007 0.00004 0.00002 0.00007 0.00005 2.41005 2.84395 2.60919 2.86468 2.85108 2.68607 2.68579 2.78180 2.69861 2.70017 2.07704 2.09349 2.08539 2.08367 2.66954 2.06910 2.66277 2.06919 2.66488 2.06349 2.66127 2.07333 2.67184 2.07048 2.67664 2.07028 2.67329 2.07075 2.67438 2.07023 2.07087 2.07031 2.07609 2.00774 2.19307 2.14407 2.05832 2.07774 2.18062 2.04811 2.05395 2.09198 2.07451 2.11668 2.27426 2.02792 1.97957 1.94661 1.95489 1.89663 1.88463 1.87755 1.90156 2.10017 2.09157 2.09092 2.10415 2.06540 2.11360 2.10815 2.09620 2.07834 2.12021 2.07465 2.08828 2.09752 2.09054 2.09510 2.09541 2.09334 2.09441 2.10509 2.08648 2.09160 2.09395 2.09299 2.09624 2.09099 2.09571 2.09643 2.08472 2.09899 2.09944 -2.66196 0.48240 0.36615 -2.77268 3.08493 0.00526 0.06994 -3.00972 1.77321 -2.39534 -0.29365 -1.49063 0.62400 2.72569 -2.52504 0.61381 0.53172 -2.61261 3.06915 -0.03737 0.01329 -3.09323 -3.08920 0.04320 -0.02912 3.10328 0.34967 -2.85248 -2.82703 0.25400 3.12378 0.01634 0.01741 -3.09003 -3.13594 0.01577 -0.02686 3.12485 0.00941 -3.12510 3.11595 -0.01857 0.02218 -3.12687 -3.10996 0.02417 0.00275 -3.13314 3.11054 -0.02536 0.01598 -3.13081 -3.13581 0.00059 -0.01660 3.13570 3.11790 -0.01299 0.00086 3.13174 -3.13327 -0.00239 -0.01423 3.13732 3.12164 -0.00999 0.00496 3.13659 -3.13143 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001861 0.000403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.420014e-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 1 2 2 2 3 3 3 4 4 4 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 5 5 6 7 5 8 9 6 10 11 18 19 20 21 12 22 13 23 14 24 15 25 16 26 16 27 17 28 17 29 30 31 1.2753 1.5049 1.3807 1.5159 1.5087 1.4214 1.4213 1.4721 1.4281 1.4288 1.0991 1.1078 1.1035 1.1026 1.4127 1.0949 1.4091 1.095 1.4102 1.092 1.4083 1.0972 1.4139 1.0957 1.4164 1.0955 1.4147 1.0958 1.4152 1.0955 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 5 5 8 6 6 10 1 1 2 2 2 4 2 2 2 19 19 20 3 3 12 3 3 13 4 4 14 4 4 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 8 9 9 10 11 11 2 3 3 4 18 18 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 17 28 28 17 29 29 13 30 30 15 31 31 118.9491 115.0342 125.6563 122.8463 117.9325 119.0463 124.934 117.3522 117.6848 119.8607 118.8626 121.2765 130.3046 116.1909 113.4227 111.5308 112.0119 108.6701 107.9811 107.577 108.9462 120.3307 119.8385 119.8003 120.5585 118.3386 121.1007 120.7879 120.1005 119.0833 121.4772 118.8708 119.6494 120.1792 119.7796 120.0399 120.0579 119.9393 120.0015 120.6112 119.5483 119.8397 119.9749 119.9193 120.1051 119.805 120.0747 120.1175 119.4462 120.2628 120.2885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 8 8 9 9 5 5 9 9 5 5 8 8 10 10 11 11 6 6 11 11 6 6 10 10 3 3 22 22 3 3 23 23 4 4 24 24 4 4 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 1 3 1 3 4 18 4 18 19 20 21 19 20 21 1 2 1 2 12 22 12 22 13 23 13 23 2 18 2 18 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 17 28 17 28 17 29 17 29 13 30 13 30 12 30 12 30 15 31 15 31 14 31 14 -152.5049 27.6533 20.9937 -158.8481 176.7597 0.3047 4.0133 -172.4417 101.5699 -137.2688 -16.8535 -85.4341 35.7272 156.1424 -144.6911 35.1523 30.4515 -149.7051 175.8527 -2.1357 0.7617 -177.2266 -177.001 2.4716 -1.6685 177.8042 20.0469 -163.4197 -161.9653 14.5681 178.9716 0.9247 0.9899 -177.057 -179.6682 0.9131 -1.531 179.0502 0.5397 -179.0542 178.5288 -1.0652 1.2709 -179.1567 -178.187 1.3853 0.1599 -179.5159 178.2264 -1.4494 0.9126 -179.3834 -179.6731 0.0309 -0.9515 179.6613 178.6414 -0.7459 0.0495 179.4365 -179.5226 -0.1356 -0.8127 179.757 178.8621 -0.5682 0.2817 179.7118 -179.4218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:7,17,16,14,15,12,13,10,11,8,9,6,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366825 0.000000 2.352978 2.566381 0.000000 4.883589 2.520143 4.382223 0.000000 1.226576 1.493791 1.482898 3.880208 0.000000 3.592623 1.354805 2.937979 1.454535 2.492912 0.000000 2.768945 1.499322 3.893657 3.057963 2.524196 2.508614 0.000000 3.211011 3.383508 1.380751 4.896175 2.467582 3.552438 4.684297 0.000000 3.192768 3.383538 1.380738 4.896299 2.467377 3.552552 4.701156 2.416105 0.000000 5.653103 3.384314 5.219503 1.394843 4.715466 2.467886 3.715263 5.942869 5.429778 0.000000 5.670690 3.391196 5.217673 1.394988 4.719801 2.467890 3.708520 5.425382 5.939186 2.416042 0.000000 4.470042 4.628630 2.390997 5.809962 3.746493 4.557851 6.007455 1.394856 2.789654 6.775617 6.322307 0.000000 4.457079 4.628814 2.391203 5.810229 3.746518 4.558116 6.020746 2.789963 1.394916 6.330566 6.768495 2.416005 0.000000 6.955074 4.658882 6.580489 2.416033 6.052749 3.747014 4.759964 7.219790 6.803767 1.394954 2.789772 8.017388 7.645059 0.000000 6.969255 4.663788 6.579015 2.416126 6.056044 3.746996 4.754530 6.800182 7.216835 2.789853 1.394887 7.638180 8.011497 2.416038 0.000000 4.975903 5.139509 2.761031 6.216978 4.243929 4.985371 6.576060 2.416184 2.416017 6.949148 6.939917 1.394940 1.394900 8.212320 8.204573 0.000000 7.528520 5.182022 7.163989 2.789842 6.622328 4.244377 5.201689 7.588665 7.588886 2.416076 2.416027 8.396150 8.396494 1.394865 1.394929 8.772390 0.000000 3.940069 2.126385 2.570771 2.114396 2.722861 1.087101 3.498037 3.028411 3.019559 3.000440 3.002193 3.780816 3.773927 4.251724 4.253006 4.102636 4.756049 0.000000 3.855340 2.180315 4.736695 2.654907 3.484618 2.676420 1.093574 5.462171 5.487905 3.168446 3.141547 6.737824 6.758840 3.981259 3.959690 7.302299 4.320838 3.760377 0.000000 2.744835 2.141006 4.208332 3.795594 2.801725 3.218460 1.095426 5.207786 4.794480 4.144393 4.630462 6.501893 6.175953 5.194227 5.589557 6.912820 5.832016 4.135703 1.760889 0.000000 2.737811 2.141983 4.180242 3.812157 2.780519 3.220436 1.095442 4.747794 5.195200 4.652683 4.162874 6.130762 6.483534 5.617792 5.219161 6.880043 5.861289 4.131966 1.760406 1.776728 0.000000 3.292230 3.437110 2.155769 4.940945 2.690038 3.699669 4.543073 1.086013 3.402530 6.142180 5.225412 2.150516 3.875962 7.343861 6.596258 3.398063 7.538200 3.380536 5.285701 5.206363 4.383684 0.000000 3.260562 3.437297 2.155838 4.941289 2.689817 3.699995 4.574113 3.402594 1.086039 5.228195 6.140614 3.875679 2.150386 6.598645 7.342684 3.397835 7.538715 3.366520 5.333099 4.443402 5.209767 4.303610 0.000000 5.465096 3.429509 5.037062 2.164312 4.579467 2.699894 3.831512 5.955450 5.004227 1.087367 3.407242 6.744368 5.921466 2.145964 3.877130 6.729578 3.395556 3.125683 3.481098 3.999604 4.878677 6.315774 4.617458 0.000000 5.497409 3.441526 5.033593 2.164513 4.587322 2.699861 3.819696 4.995804 5.948676 3.407305 1.087467 5.905934 6.731288 3.877149 2.145977 6.712511 3.395618 3.128683 3.437166 4.859469 4.010881 4.612208 6.312647 4.315751 0.000000 5.291764 5.433105 3.377953 6.463286 4.619662 5.306456 6.763625 2.154145 3.875830 7.517601 6.783098 1.086176 3.400262 8.688579 8.061542 2.154145 8.929116 4.529889 7.453760 7.348127 6.776628 2.475476 4.961854 7.593164 6.236401 0.000000 5.272115 5.433243 3.378088 6.463618 4.619546 5.306753 6.784458 3.876074 2.154214 6.792523 7.509868 3.400265 1.086111 8.069559 8.682078 2.154146 8.929616 4.519578 7.487380 6.829564 7.337255 4.962072 2.475307 6.254324 7.579119 4.297210 0.000000 7.674372 5.466963 7.332982 3.400232 6.814383 4.620028 5.507538 8.072741 7.402093 2.154196 3.875807 8.829036 8.220496 1.086036 3.400173 8.897124 2.153995 5.080925 4.731596 5.774572 6.427170 8.276979 7.072792 2.467440 4.963176 9.548770 8.527817 0.000000 7.697295 5.474469 7.330654 3.400398 6.819645 4.620045 5.499296 7.396370 8.067933 3.875946 2.154201 8.209316 8.819304 3.400230 1.086093 8.884378 2.154122 5.082839 4.699425 6.397606 5.798855 7.069174 8.274866 4.963215 2.467464 8.514610 9.537947 4.297048 0.000000 6.041474 6.196157 3.847103 7.104831 5.330001 5.950904 7.646557 3.400334 3.400282 7.794127 7.783093 2.154149 2.154197 9.006451 8.996990 1.086072 9.550685 5.003104 8.345749 7.987277 7.953541 4.293991 4.293882 7.569669 7.549347 2.480884 2.481082 9.660410 9.644678 0.000000 8.582950 6.248474 8.248366 3.875877 7.699041 5.330412 6.177277 8.653515 8.653766 3.400273 3.400179 9.434382 9.434752 2.154100 2.154081 9.801854 1.086035 5.821935 5.234682 6.771475 6.802886 8.582021 8.582588 4.290003 4.290000 9.935522 9.936076 2.480848 2.480857 10.549151 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13249 0.85916 0.97761 0.84698 1.32083 1.12712 0.94018 0.38711 0.22419 0.34193 1.17444 0.81388 0.76002 0.38977 0.89364 0.92639 0.75757 -0.08014 -0.14559 0.23216 1.17426 0.81378 0.76023 0.36887 0.83977 0.87370 0.93951 0.09569 -0.01617 -0.19821 1.17429 0.81385 0.75734 0.39433 0.91303 0.78923 0.93394 -0.13636 0.20122 -0.20398 1.17453 0.81362 0.79107 0.38332 0.93613 0.89243 0.68232 0.08858 0.09000 0.19990 1.17437 0.81378 0.75535 0.57568 0.93251 0.95802 0.72581 0.08037 0.13182 0.24748 1.17414 0.81429 0.72288 0.72441 0.92419 0.89628 0.93509 0.20493 0.17474 0.23027 1.17433 0.81399 0.75239 0.52632 0.82882 0.87286 0.94156 0.16840 0.13970 0.17433 1.17433 0.81398 0.75240 0.52644 0.82839 0.87328 0.94141 0.16842 0.14081 0.17350 1.17435 0.81399 0.75210 0.53644 0.92017 0.77775 0.93548 0.08114 0.23348 0.18064 1.17435 0.81399 0.75205 0.53631 0.92027 0.77767 0.93545 0.08137 0.23326 0.18063 1.17438 0.81411 0.75626 0.50727 0.81523 0.86698 0.94191 0.15744 0.10003 0.09683 1.17438 0.81411 0.75630 0.50703 0.81510 0.86698 0.94202 0.15721 0.09960 0.09750 1.17438 0.81411 0.75670 0.50514 0.92018 0.76226 0.94159 0.02660 0.22739 0.09406 1.17438 0.81411 0.75668 0.50512 0.92014 0.76236 0.94152 0.02596 0.22835 0.09381 1.17438 0.81413 0.75559 0.51918 0.82545 0.88124 0.91921 0.20876 0.17723 -0.03301 1.17438 0.81414 0.75521 0.52136 0.93748 0.76963 0.91905 0.15010 0.23745 -0.03101 0.51655 0.22141 0.51268 0.24587 0.51001 0.24353 0.51008 0.24411 0.51943 0.22775 0.51933 0.22725 0.51903 0.23343 0.51901 0.23358 0.52039 0.24386 0.52039 0.24364 0.52033 0.24518 0.52031 0.24523 0.52011 0.24425 0.52029 0.24456 -1.9934 2.9380 0.0397 3.5507 -94.0351 -107.4374 -87.5928 10.5197 0.0602 -0.0662 2.3200 -11.0823 8.7623 10.5197 0.0602 -0.0662 -49.7632 22.4203 -0.2626 0.5209 57.5842 -0.2038 3.9900 4.1021 0.4590 -0.4998 -4873.5068 -1221.8830 -543.3408 19.0657 0.8747 96.4438 -0.5347 0.3644 0.8753 -1060.6312 -842.3389 -281.3988 0.7198 0.2133 -6.4812 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 0 208.17059999999992 AuxInfo=1/0/N:7,17,16,14,15,12,13,10,11,8,9,6,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408857 0.000000 2.400075 2.626537 0.000000 4.940891 2.588997 4.462049 0.000000 1.275344 1.504944 1.508724 3.913905 0.000000 3.597217 1.380716 3.017223 1.472086 2.486518 0.000000 2.830090 1.515910 3.928849 3.219495 2.548254 2.577697 0.000000 3.637734 3.152522 1.421398 4.373103 2.573503 3.136677 4.497074 0.000000 2.861971 3.841483 1.421257 5.671756 2.511000 4.235446 5.056676 2.449897 0.000000 5.563430 3.208493 5.474727 1.428052 4.693530 2.571762 3.193382 5.372337 6.766590 0.000000 5.997365 3.793577 5.176667 1.428834 4.916481 2.478190 4.588087 4.965273 6.231298 2.444773 0.000000 4.797680 4.546529 2.458447 5.510784 3.859653 4.386271 5.909171 1.412657 2.824962 6.579538 5.857008 0.000000 4.241375 5.044457 2.458015 6.579492 3.817054 5.220716 6.342921 2.828145 1.409075 7.752133 6.950536 2.448696 0.000000 6.953270 4.605902 6.805815 2.467700 6.085365 3.847682 4.515549 6.607075 8.079475 1.410184 2.814313 7.721263 9.004592 0.000000 7.304537 5.032675 6.571007 2.475131 6.259960 3.789671 5.589773 6.285746 7.638194 2.828578 1.408297 7.121535 8.326920 2.443872 0.000000 5.044454 5.333184 2.841244 6.513310 4.347452 5.285559 6.705282 2.450062 2.447661 7.674004 6.787723 1.413882 1.416413 8.848566 8.096406 0.000000 7.723780 5.367837 7.284674 2.861523 6.761769 4.331194 5.565101 7.009823 8.468671 2.453883 2.444925 7.970157 9.268164 1.414656 1.415213 9.046435 0.000000 3.816187 2.110464 2.592755 2.159043 2.615261 1.099125 3.529599 2.593852 3.662415 3.476531 2.594597 3.646803 4.460420 4.614809 3.997275 4.456414 4.831446 0.000000 3.496731 2.181270 4.390484 3.551263 3.167815 3.094329 1.107831 4.698879 5.625369 3.215274 4.979052 6.086655 6.826733 4.471312 5.870735 7.025570 5.667175 4.069363 0.000000 3.671121 2.183983 4.754716 3.011625 3.397303 2.813990 1.103545 5.312386 5.841989 2.760890 4.302302 6.712699 7.134385 3.921340 5.123933 7.511701 4.972221 3.841890 1.788828 0.000000 2.298618 2.141007 4.040848 4.231347 2.550037 3.412063 1.102626 4.864483 4.952707 4.271993 5.545033 6.242682 6.310945 5.565366 6.592188 6.863580 6.605702 4.215533 1.783491 1.795476 0.000000 3.958124 2.879136 2.183561 3.774532 2.802866 2.741767 4.099469 1.094922 3.443666 4.607619 4.478067 2.175283 3.922719 5.803562 5.707827 3.440117 6.285105 2.463335 4.106936 4.881255 4.658347 0.000000 2.565473 4.076786 2.167106 6.090561 2.673816 4.654065 5.100121 3.433532 1.094966 7.134254 6.701196 3.919457 2.185952 8.463164 8.101312 3.447335 8.896245 4.213005 5.792184 5.828630 4.793172 4.337033 0.000000 5.183746 2.987298 5.416662 2.189928 4.460782 2.830863 2.551260 5.394963 6.744862 1.091951 3.442074 6.689982 7.814037 2.162860 3.919938 7.793552 3.434842 3.871471 2.319435 2.209763 3.608754 4.597182 7.060278 0.000000 5.955566 4.004992 4.846057 2.181550 4.844571 2.657718 5.062302 4.639145 5.729141 3.439055 1.097156 5.357002 6.310729 3.911449 2.171583 6.146589 3.437362 2.312690 5.564942 4.904927 5.915224 4.359819 6.229890 4.352100 0.000000 5.746563 5.222355 3.449075 5.836393 4.744747 4.909356 6.543960 2.175662 3.920452 6.833311 6.082847 1.095651 3.442479 7.863280 7.228175 2.179565 8.050566 4.198990 6.587142 7.322045 6.987602 2.501044 5.014752 6.985472 5.618302 0.000000 4.911773 5.979039 3.449142 7.546315 4.684390 6.188604 7.230277 3.923688 2.174069 8.745845 7.859428 3.441798 1.095543 9.993851 9.229779 2.181341 10.219364 5.412302 7.771630 7.998556 7.098046 5.018232 2.521570 8.816555 7.156343 4.348455 0.000000 7.579830 5.305178 7.626004 3.455906 6.804790 4.737914 4.942011 7.432862 8.934324 2.171058 3.910011 8.581469 9.902569 1.095790 3.437576 9.747939 2.178223 5.588290 4.731509 4.298187 5.946819 6.570770 9.290027 2.481474 5.007112 8.696894 10.905977 0.000000 8.141694 5.951456 7.247818 3.463353 7.077163 4.651217 6.609089 6.918770 8.211635 3.924083 2.173133 7.603396 8.782264 3.439072 1.095517 8.505255 2.181352 4.663349 6.934964 6.145372 7.582813 6.420146 8.692911 5.015394 2.497477 7.655943 9.631199 4.346237 0.000000 6.111961 6.408203 3.937100 7.444048 5.443061 6.285775 7.788608 3.442776 3.440613 8.622737 7.603412 2.180108 2.182848 9.743521 8.859062 1.095857 9.860898 5.407014 8.079377 8.589605 7.955896 4.344354 4.355698 8.784085 6.899164 2.511564 2.514083 10.655855 9.180351 0.000000 8.801918 6.450370 8.372789 3.957079 7.854463 5.426567 6.570834 8.060995 9.550173 3.445830 3.439120 8.976565 10.323198 2.182578 2.183355 10.064427 1.095562 5.902446 6.625782 5.918516 7.602515 7.315792 9.979015 4.335995 4.343496 8.997323 11.268322 2.512042 2.517263 10.845392 0.000000 0.8859104 0.2391076 0.2014112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7611 LenP2D= 25139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.94D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -692.063066270012 -692.165298295618 -0.102232025605 -692.257679328298 -0.092381032680 -691.449388006405 0.808291321893 -692.268963372794 -0.819575366389 -692.353691553316 -0.084728180523 -692.355300519764 -0.001608966448 -692.355655807927 -0.000355288164 -692.355691743251 -0.000035935323 -692.355696903155 -0.000005159904 -692.355616193001 0.000080710154 -692.355616257436 -0.000000064434 -692.355616351656 -0.000000094220 -692.355616512655 -0.000000161000 -692.355616531416 -0.000000018761 -692.355616531841 -0.000000000424 -692.355616531935 -0.000000000095 -692.355616531938 -0.000000000003 -692.355616532 18 6.898524021984e+02 -3.725525518533e+03 1.285572721359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.84278243e-01 1.15589817e+00 1.56358734e-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 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 0.021965276 -0.056811033 0.000056682 -0.003393971 -0.007008442 0.003460876 -0.018192059 -0.015709109 0.000880092 0.000769288 -0.008826078 0.000426746 -0.024925477 0.036300584 -0.002412484 0.016341055 0.010815845 -0.001079458 -0.005703442 -0.003110617 -0.000958748 0.005511372 0.007522640 0.018661461 0.005617286 0.007186129 -0.018936472 -0.002141590 0.001095801 -0.013759274 -0.002017014 0.001411782 0.013697670 0.004585354 0.005077448 0.011807562 0.004461657 0.004967549 -0.011656325 -0.005328724 0.001647837 -0.008912965 -0.005379523 0.001889044 0.008900051 0.007803053 0.010653707 0.000019416 -0.013670398 0.003049103 0.000027117 0.012577941 0.003747086 -0.000039685 -0.005198068 0.005126865 -0.000055815 0.003563511 -0.006254277 -0.002557052 0.003938740 -0.005888212 0.002513280 -0.002885120 -0.003689977 0.004583943 -0.002857416 -0.003769218 -0.004524538 0.004704979 -0.001458596 -0.003671897 0.004686234 -0.001352467 0.003640188 0.002111062 0.002649801 0.005645743 0.002094638 0.002635494 -0.005693855 -0.003172265 0.000558435 -0.005830490 -0.003144161 0.000670420 0.005790493 0.003875138 0.005371505 -0.000010791 -0.006597357 0.001500951 -0.000011474 0.056811033 0.010267488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -692.381843635093 -692.381898552610 -0.000054917518 -692.382071406518 -0.000172853908 -692.382068165179 0.000003241339 -692.382071863928 -0.000003698749 -692.382071889078 -0.000000025150 -692.382071944522 -0.000000055444 -692.382071946190 -0.000000001668 -692.382071946493 -0.000000000303 -692.382071946548 -0.000000000055 -692.382071947 10 6.887257911091e+02 -3.688278277554e+03 1.267633721754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -18.746588 -9.983056 -9.930088 -9.925767 -9.922392 -9.921387 -9.918690 -9.918126 -9.917639 -9.917404 -9.917190 -9.917079 -9.916536 -9.915919 -9.914553 -9.912636 -9.888139 -0.939383 -0.791064 -0.785087 -0.743571 -0.697536 -0.688452 -0.684178 -0.682187 -0.628940 -0.592046 -0.558205 -0.556498 -0.548972 -0.523779 -0.489683 -0.468529 -0.448769 -0.435821 -0.425113 -0.411588 -0.401486 -0.393142 -0.390130 -0.383554 -0.382142 -0.376129 -0.357011 -0.348082 -0.341442 -0.336163 -0.329133 -0.320602 -0.314995 -0.310591 -0.304862 -0.301512 -0.269298 -0.237578 -0.235659 -0.234869 -0.210142 -0.198713 -0.105230 -0.063254 -0.048225 -0.045707 -0.017831 0.024414 0.080387 0.088202 0.096708 0.098434 0.104892 0.114834 0.122402 0.127304 0.129691 0.133519 0.142067 0.146703 0.152248 0.157600 0.161443 0.171757 0.180320 0.199659 0.205319 0.210043 0.211969 0.223733 0.231610 0.240591 0.241471 0.251159 0.262020 0.264454 0.267348 0.277549 0.277626 0.284420 0.295545 0.312755 0.323630 0.328730 0.331774 0.333613 0.338815 0.350243 0.356403 0.358088 0.362677 0.367880 0.372490 0.375079 0.382685 0.386634 0.391975 0.397694 0.402567 0.407681 0.414982 0.416426 0.426825 0.430357 0.441197 0.447206 0.448871 0.462096 0.481864 0.494927 0.501873 0.508794 0.516257 0.522691 0.541735 0.555673 0.575822 0.577444 0.599099 0.605588 0.614894 0.618834 0.628399 0.662018 0.663522 0.677360 0.682704 0.716781 0.731371 0.751162 0.805251 0.821052 0.837556 0.887602 0.889750 0.900508 0.910612 0.921726 0.932983 0.936634 0.963959 0.969579 0.977022 1.022151 1.034353 1.042365 1.075945 1.094138 1.108737 1.118150 1.128625 1.135843 1.159534 1.177504 1.182919 1.227855 1.259578 1.281119 1.328179 1.384357 1.419520 1.478933 1.497669 1.664091 22.265276 22.389140 22.482870 22.526979 22.541848 22.547647 22.571425 22.602975 22.630320 22.651212 22.660830 22.676189 22.686011 22.757102 22.766525 22.770808 41.550616 29.117270 15.955410 15.954986 15.954966 15.953645 15.953409 15.955909 15.956083 15.954374 15.954581 15.955627 15.955439 15.954567 15.955833 15.955681 15.954565 15.955269 2.594788 1.490405 1.509050 1.554085 1.648179 1.574906 1.614051 1.624005 1.459453 1.634065 1.505397 1.432165 1.507165 1.484145 1.165665 1.132657 1.233182 1.353122 1.354227 1.392740 1.362690 1.283912 1.349232 1.208188 1.182116 1.105380 1.812917 1.217925 1.117365 1.186651 1.278992 1.346180 1.491854 1.447968 1.405089 1.454436 1.161476 1.137000 1.195560 1.269134 1.358335 2.329429 1.693295 1.451248 1.371934 1.391728 1.603931 1.695020 1.165180 1.481259 1.480587 1.528928 1.135448 1.219259 1.121510 1.226569 1.159601 1.193591 1.098649 1.300083 1.288391 1.246703 1.216079 1.254900 1.630172 1.049628 1.107782 1.511349 1.054166 1.162513 1.300485 1.317460 1.240904 1.250352 1.818862 1.256522 1.408735 1.442128 1.262975 1.637277 1.396427 1.324079 1.410596 1.454419 1.655194 2.049271 1.721964 1.721596 1.640422 1.715823 1.866264 1.664046 1.579547 1.403192 1.511316 1.674929 1.958008 1.806074 2.023878 2.003009 1.911022 1.861811 2.011363 1.916835 1.995161 1.901713 1.964287 1.982042 1.756995 1.776871 1.958456 2.094768 1.991725 2.362382 2.259303 2.400476 2.112928 2.026175 1.959504 2.149376 2.754032 3.136996 2.581072 2.126180 2.248793 2.250640 2.293931 2.787569 2.627148 2.396791 2.349583 2.203237 2.529392 2.856614 2.831617 2.866513 2.903000 2.837008 2.841183 2.938941 2.974661 2.963068 2.893807 3.024325 3.051469 3.019183 2.920464 2.823755 2.689565 2.667490 2.719793 2.771914 2.667017 2.608196 2.638238 2.658904 2.669196 2.672505 2.711497 2.756138 2.848680 2.892837 2.907989 5.159281 57.412555 57.406421 57.411901 57.411209 57.405910 57.405953 57.407635 57.398864 57.399991 57.391366 57.390064 57.397426 57.391929 57.393995 57.380553 57.382149 105.844580 6.887257911091D+02 PT7350.700S 2017-06-27T21:31:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.157598 0.277860 0.348592 0.363102 -0.051894 -0.395216 -0.801215 -0.392692 -0.392964 -0.405551 -0.405353 -0.230439 -0.230221 -0.222412 -0.222439 -0.242156 -0.247786 0.262040 0.241447 0.246451 0.245810 0.252814 0.253411 0.247534 0.247414 0.235752 0.235967 0.234493 0.234456 0.235637 0.235153 0.00000 -9.92139 -9.91869 -9.91813 -9.91764 -9.91740 -9.91719 -9.91708 -9.91654 -9.91592 -9.91455 -9.91264 -9.88814 -0.93938 -0.79106 -0.78509 -0.74357 -0.69754 -0.68845 -0.68418 -0.68219 -0.62894 -0.59205 -0.55820 -0.55650 -0.54897 -0.52378 -0.48968 -0.46853 -0.44877 -0.43582 -0.42511 -0.41159 -0.40149 -0.39314 -0.39013 -0.38355 -0.38214 -0.37613 -0.35701 -0.34808 -0.34144 -0.33616 -0.32913 -0.32060 -0.31500 -0.31059 -0.30486 -0.30151 -0.26930 -0.23758 -0.23566 -0.23487 -0.21014 -0.19871 -0.10523 -0.06325 -0.04823 -0.04571 -0.01783 0.02441 0.08039 0.08820 0.09671 0.09843 0.10489 0.11483 0.12240 0.12730 0.12969 0.13352 0.14207 0.14670 0.15225 0.15760 0.16144 0.17176 0.18032 0.19966 0.20532 0.21004 0.21197 0.22373 0.23161 0.24059 0.24147 0.25116 0.26202 0.26445 0.26735 0.27755 0.27763 0.28442 0.29555 0.31276 0.32363 0.32873 0.33177 0.33361 0.33882 0.35024 0.35640 0.35809 0.36268 0.36788 0.37249 0.37508 0.38269 0.38663 0.39197 0.39769 0.40257 0.40768 0.41498 0.41643 0.42683 0.43036 0.44120 0.44721 0.44887 0.46210 0.48186 0.49493 0.50187 0.50879 0.51626 0.52269 0.54173 0.55567 0.57582 0.57744 0.59910 0.60559 0.61489 0.61883 0.62840 0.66202 0.66352 0.67736 0.68270 0.71678 0.73137 0.75116 0.80525 0.82105 0.83756 0.88760 0.88975 0.90051 0.91061 0.92173 0.93298 0.93663 0.96396 0.96958 0.97702 1.02215 1.03435 1.04237 1.07594 1.09414 1.10874 1.11815 1.12863 1.13584 1.15953 1.17750 1.18292 1.22785 1.25958 1.28112 1.32818 1.38436 1.41952 1.47893 1.49767 1.66409 22.26528 22.38914 22.48287 22.52698 22.54185 22.54765 22.57142 22.60297 22.63032 22.65121 22.66083 22.67619 22.68601 22.75710 22.76652 22.77081 41.55062 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 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0.22541 0.51586 0.24954 0.51557 0.25353 0.51550 0.25263 0.51576 0.25507 0.51580 0.25355 0.51556 0.25237 0.51549 0.25158 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.232721 0.225721 0.292337 0.429320 0.016049 -0.361149 -0.840648 -0.371415 -0.371263 -0.371810 -0.394055 -0.235033 -0.231788 -0.245313 -0.244316 -0.231923 -0.236163 0.245738 0.223127 0.236856 0.285480 0.265150 0.269708 0.255913 0.234599 0.230900 0.231874 0.229167 0.230656 0.232070 0.232932 0.00000 -7.73299330e-01 9.55295849e-01 9.73863745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9655 2.4281 2.4753 3.9858 -86.0162 -96.6746 -103.3027 9.8937 1.9080 -3.1630 9.3149 -1.3434 -7.9715 9.8937 1.9080 -3.1630 -15.9116 2.6468 30.3551 -24.3516 41.7590 24.5722 19.1099 9.7748 20.3357 -5.7320 -4915.6073 -1091.6500 -639.1348 115.6774 -38.6490 -34.2946 -242.6236 137.3702 -236.6587 -1024.3417 -1049.9619 -316.4876 -66.3355 60.7941 45.5242 0 -692.3820719 9.869E-9 8.264E-6 6.9254208,-0.9988066,-5.9266142,7.3557223,1.4185625,-2.3515838 C01 [X(C16H14O1)] -0.7732993 0.9552958 0.9738637 @ 0.000000274 -0.000004436 0.000007775 -0.000002174 0.000006303 0.000003267 -0.000003869 -0.000007658 -0.000009903 0.000016071 -0.000036350 -0.000007612 0.000003518 -0.000008095 -0.000013464 -0.000012760 0.000007305 0.000004865 -0.000022527 -0.000007615 -0.000001204 0.000004286 0.000000812 0.000007082 0.000001628 -0.000002791 -0.000004506 0.000010149 0.000008904 -0.000000483 -0.000015391 0.000024043 0.000004897 0.000006890 0.000001887 -0.000005679 0.000002213 -0.000005067 -0.000010414 -0.000007480 0.000016131 0.000003884 0.000012665 0.000009217 -0.000004713 -0.000002004 -0.000001166 -0.000003556 -0.000004190 -0.000006016 0.000007275 -0.000003415 0.000000232 -0.000002448 -0.000001006 -0.000003597 0.000004094 0.000000658 0.000006308 0.000012826 0.000005504 -0.000006600 0.000011981 0.000000426 0.000003185 -0.000002196 -0.000003170 -0.000006732 -0.000003941 -0.000004445 0.000000394 0.000015049 0.000004554 0.000000097 0.000001242 0.000002984 0.000003517 -0.000005375 0.000000377 -0.000005163 -0.000008233 0.000000869 0.000003067 0.000008993 0.000002832 0.000004619 -0.000001290 0.000005151 -0.000000914 -0.000010426 0.000001381 0.000006180 0.000002213 208.17059999999992 AuxInfo=1/0/N:7,17,16,14,15,12,13,10,11,8,9,6,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000099812 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:7,17,16,14,15,12,13,10,11,8,9,6,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13353.inp" -scrdir="/scratch/" chk=000099812-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 000099812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 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 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 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| 0.000147 0.000041 0.038339 0.010194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.553411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.5366638520 198 464 198 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:7,17,16,14,15,12,13,10,11,8,9,6,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408857 0.000000 2.400074 2.626537 0.000000 4.940891 2.588997 4.462049 0.000000 1.275344 1.504944 1.508723 3.913905 0.000000 3.597217 1.380716 3.017223 1.472086 2.486518 0.000000 2.830090 1.515910 3.928849 3.219495 2.548254 2.577696 0.000000 3.637734 3.152522 1.421398 4.373103 2.573503 3.136677 4.497074 0.000000 2.861971 3.841484 1.421257 5.671756 2.511000 4.235446 5.056677 2.449898 0.000000 5.563429 3.208492 5.474727 1.428052 4.693529 2.571762 3.193381 5.372337 6.766590 0.000000 5.997364 3.793577 5.176668 1.428834 4.916481 2.478190 4.588086 4.965274 6.231298 2.444773 0.000000 4.797681 4.546530 2.458447 5.510784 3.859653 4.386271 5.909171 1.412657 2.824963 6.579538 5.857008 0.000000 4.241376 5.044458 2.458016 6.579492 3.817055 5.220716 6.342922 2.828146 1.409076 7.752133 6.950536 2.448696 0.000000 6.953269 4.605902 6.805815 2.467700 6.085366 3.847682 4.515548 6.607076 8.079476 1.410185 2.814314 7.721264 9.004592 0.000000 7.304537 5.032675 6.571008 2.475131 6.259961 3.789672 5.589773 6.285747 7.638195 2.828579 1.408298 7.121536 8.326920 2.443872 0.000000 5.044454 5.333184 2.841244 6.513309 4.347451 5.285559 6.705282 2.450061 2.447661 7.674003 6.787723 1.413882 1.416413 8.848566 8.096406 0.000000 7.723780 5.367837 7.284674 2.861523 6.761769 4.331194 5.565101 7.009823 8.468671 2.453884 2.444925 7.970157 9.268165 1.414657 1.415212 9.046435 0.000000 3.816186 2.110464 2.592755 2.159043 2.615260 1.099124 3.529599 2.593852 3.662415 3.476531 2.594597 3.646803 4.460420 4.614810 3.997276 4.456414 4.831446 0.000000 3.496731 2.181269 4.390483 3.551263 3.167815 3.094329 1.107831 4.698879 5.625369 3.215273 4.979052 6.086655 6.826733 4.471312 5.870735 7.025570 5.667176 4.069362 0.000000 3.671120 2.183983 4.754715 3.011625 3.397303 2.813989 1.103545 5.312386 5.841989 2.760890 4.302301 6.712699 7.134385 3.921340 5.123934 7.511701 4.972222 3.841889 1.788828 0.000000 2.298618 2.141007 4.040847 4.231348 2.550037 3.412063 1.102626 4.864483 4.952707 4.271992 5.545034 6.242683 6.310946 5.565366 6.592189 6.863580 6.605703 4.215533 1.783491 1.795477 0.000000 3.958124 2.879136 2.183562 3.774532 2.802866 2.741767 4.099469 1.094922 3.443666 4.607619 4.478067 2.175283 3.922719 5.803562 5.707827 3.440117 6.285105 2.463335 4.106936 4.881255 4.658348 0.000000 2.565473 4.076786 2.167106 6.090561 2.673817 4.654065 5.100121 3.433532 1.094966 7.134254 6.701196 3.919458 2.185953 8.463164 8.101312 3.447335 8.896245 4.213005 5.792184 5.828629 4.793172 4.337034 0.000000 5.183745 2.987298 5.416662 2.189928 4.460782 2.830863 2.551260 5.394963 6.744862 1.091951 3.442074 6.689982 7.814037 2.162859 3.919939 7.793551 3.434843 3.871471 2.319435 2.209763 3.608754 4.597182 7.060278 0.000000 5.955565 4.004992 4.846057 2.181550 4.844571 2.657717 5.062301 4.639145 5.729141 3.439054 1.097156 5.357002 6.310729 3.911449 2.171583 6.146589 3.437362 2.312690 5.564942 4.904927 5.915224 4.359818 6.229890 4.352099 0.000000 5.746563 5.222355 3.449075 5.836393 4.744747 4.909356 6.543960 2.175662 3.920452 6.833311 6.082848 1.095650 3.442478 7.863281 7.228175 2.179564 8.050567 4.198990 6.587142 7.322045 6.987602 2.501044 5.014752 6.985472 5.618302 0.000000 4.911773 5.979039 3.449142 7.546315 4.684390 6.188604 7.230277 3.923688 2.174068 8.745845 7.859428 3.441798 1.095542 9.993851 9.229779 2.181341 10.219365 5.412302 7.771629 7.998556 7.098046 5.018232 2.521570 8.816555 7.156343 4.348455 0.000000 7.579830 5.305178 7.626004 3.455906 6.804790 4.737914 4.942011 7.432863 8.934324 2.171058 3.910011 8.581469 9.902570 1.095790 3.437577 9.747939 2.178224 5.588290 4.731509 4.298188 5.946820 6.570770 9.290027 2.481475 5.007112 8.696894 10.905977 0.000000 8.141694 5.951456 7.247818 3.463353 7.077163 4.651217 6.609088 6.918770 8.211635 3.924083 2.173133 7.603396 8.782264 3.439073 1.095517 8.505255 2.181352 4.663350 6.934964 6.145372 7.582814 6.420146 8.692911 5.015394 2.497476 7.655943 9.631199 4.346238 0.000000 6.111961 6.408203 3.937100 7.444048 5.443060 6.285775 7.788608 3.442775 3.440613 8.622737 7.603412 2.180108 2.182847 9.743521 8.859062 1.095857 9.860898 5.407013 8.079377 8.589604 7.955896 4.344354 4.355698 8.784085 6.899163 2.511563 2.514083 10.655855 9.180351 0.000000 8.801918 6.450370 8.372789 3.957079 7.854463 5.426567 6.570834 8.060995 9.550174 3.445831 3.439120 8.976565 10.323198 2.182578 2.183355 10.064427 1.095562 5.902446 6.625782 5.918516 7.602516 7.315792 9.979015 4.335995 4.343496 8.997323 11.268322 2.512043 2.517263 10.845392 0.000000 C16H14O 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 0 208.17059999999992 AuxInfo=1/0/N:7,17,16,14,15,12,13,10,11,8,9,6,2,4,3,5,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31O1C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s2s4;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12s13;s14s15;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8859103 0.2391076 0.2014112 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= 8515 NPrTT= 43764 LenC2= 7611 LenP2D= 25139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.94D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -692.115891925015 -692.202841532326 -0.086949607310 -692.242860327045 -0.040018794720 -691.187323118997 1.055537208048 -692.270592016238 -1.083268897242 -692.368675305406 -0.098083289168 -692.379773797361 -0.011098491955 -692.381676242863 -0.001902445502 -692.381853447051 -0.000177204188 -692.381866293448 -0.000012846397 -692.382096284531 -0.000229991083 -692.382096035313 0.000000249218 -692.382096886201 -0.000000850888 -692.382097053184 -0.000000166983 -692.382097196537 -0.000000143353 -692.382097204232 -0.000000007695 -692.382097204331 -0.000000000099 -692.382097204393 -0.000000000063 -692.382097204394 -0.000000000001 -692.382097204 19 6.887256378724e+02 -3.688278028551e+03 1.267633629622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023988. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.54D-15 1.04D-09 XBig12= 7.45D+02 2.10D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.54D-15 1.04D-09 XBig12= 1.49D+02 2.23D+00. 93 vectors produced by pass 2 Test12= 8.54D-15 1.04D-09 XBig12= 5.08D-01 6.08D-02. 93 vectors produced by pass 3 Test12= 8.54D-15 1.04D-09 XBig12= 1.23D-04 1.12D-03. 66 vectors produced by pass 4 Test12= 8.54D-15 1.04D-09 XBig12= 2.41D-08 1.94D-05. 8 vectors produced by pass 5 Test12= 8.54D-15 1.04D-09 XBig12= 2.26D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 8.54D-15 1.04D-09 XBig12= 1.08D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.690 -12.131 181.164 16.556 3.834 108.367 499.500 -73.599 418.443 52.031 3.104 206.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890.300S 2017-06-27T21:39:26.000+02:00 -18.74659 -9.98305 -9.93009 -9.92576 -9.92239 -9.92138 -9.91869 -9.91813 -9.91764 -9.91741 -9.91719 -9.91708 -9.91654 -9.91592 -9.91456 -9.91264 -9.88814 -0.93938 -0.79106 -0.78510 -0.74357 -0.69754 -0.68845 -0.68418 -0.68219 -0.62894 -0.59205 -0.55821 -0.55650 -0.54897 -0.52378 -0.48970 -0.46853 -0.44877 -0.43582 -0.42511 -0.41159 -0.40149 -0.39314 -0.39013 -0.38356 -0.38214 -0.37613 -0.35701 -0.34808 -0.34144 -0.33616 -0.32913 -0.32060 -0.31500 -0.31059 -0.30486 -0.30151 -0.26930 -0.23758 -0.23566 -0.23487 -0.21014 -0.19871 -0.10523 -0.06325 -0.04823 -0.04571 -0.01783 0.02442 0.08039 0.08819 0.09670 0.09843 0.10489 0.11483 0.12240 0.12730 0.12969 0.13352 0.14207 0.14669 0.15225 0.15760 0.16144 0.17176 0.18032 0.19967 0.20532 0.21004 0.21196 0.22373 0.23161 0.24058 0.24147 0.25116 0.26202 0.26445 0.26734 0.27754 0.27762 0.28443 0.29554 0.31278 0.32363 0.32873 0.33177 0.33360 0.33881 0.35024 0.35639 0.35807 0.36265 0.36785 0.37248 0.37505 0.38266 0.38662 0.39198 0.39769 0.40255 0.40766 0.41497 0.41641 0.42685 0.43038 0.44121 0.44721 0.44885 0.46209 0.48190 0.49491 0.50189 0.50881 0.51625 0.52271 0.54174 0.55567 0.57580 0.57745 0.59913 0.60560 0.61490 0.61883 0.62840 0.66201 0.66349 0.67736 0.68273 0.71679 0.73139 0.75117 0.80527 0.82107 0.83760 0.88761 0.88977 0.90051 0.91063 0.92173 0.93299 0.93663 0.96396 0.96957 0.97704 1.02214 1.03436 1.04237 1.07596 1.09418 1.10875 1.11816 1.12864 1.13584 1.15953 1.17750 1.18293 1.22787 1.25958 1.28111 1.32818 1.38437 1.41952 1.47893 1.49767 1.66409 22.26527 22.38914 22.48287 22.52698 22.54185 22.54764 22.57142 22.60297 22.63032 22.65121 22.66083 22.67619 22.68601 22.75710 22.76652 22.77081 41.55061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.232712 0.225831 0.292342 0.429311 0.016031 -0.361203 -0.840774 -0.371431 -0.371338 -0.371863 -0.394093 -0.235046 -0.231751 -0.245265 -0.244346 -0.231922 -0.236176 0.245755 0.223158 0.236899 0.285504 0.265130 0.269765 0.255948 0.234612 0.230919 0.231869 0.229152 0.230676 0.232079 0.232938 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 O C C C C C C C C C C C C C C C C -0.232712 0.225831 0.292342 0.429311 0.016031 -0.115448 -0.095213 -0.106302 -0.101574 -0.115915 -0.159481 -0.004127 0.000119 -0.016112 -0.013670 0.000157 -0.003238 0.00000 8.07074442e-01 -1.30849007e+00 3.09581292e-01 2.77689620e+02 -1.21314856e+01 1.81163883e+02 1.65558562e+01 3.83426663e+00 1.08367035e+02 -6.8263 -1.8262 -0.0007 -0.0005 -0.0001 13.5274 24.7295 50.6384 52.8239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6354 50.6236 52.7800 69.4388 103.3041 147.0275 170.0525 213.0352 229.4735 277.2528 315.1772 338.6513 373.2210 407.0544 410.1244 411.8900 434.4790 527.3436 532.0684 605.2380 614.1444 616.5294 656.5552 695.9577 698.8013 710.0452 738.5553 774.7377 793.9404 824.8801 849.6241 862.8033 910.3079 919.1060 943.3964 948.7654 979.4351 988.1830 988.8862 989.7992 998.4306 1003.5142 1011.5489 1028.3637 1033.9578 1040.1410 1083.6089 1088.0758 1149.8724 1173.7791 1174.5441 1188.1211 1196.1792 1231.8541 1263.2123 1316.5381 1329.0105 1367.4698 1381.3775 1385.6641 1401.6958 1432.2395 1438.7464 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