Gaussian 09 GINC-KIMIK2073 CBGUSER 000103369 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 419.95084399999985 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,5,6,7,8,15,9,10,16,11,12,17,13,14,18,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13,15,16,18,19)(11,14,17,20)(21,22,23,24)/CRV:11.1,14.1,17.1,20.1,21.4,22.4,23.4,24.4/rA:42P4P4P4P4OOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s4;s4;s1;s2;s3;s4;s1s2s5;s3s4s6;s19;s20;s21;s22s23;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4395.inp" -scrdir="/scratch/" chk=000103369.chk nprocshared=4 mem=3GB #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 000103369 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 31 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 1 1 1 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 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 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 R38 R39 R40 R41 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 9 10 11 12 13 14 19 20 21 21 21 22 22 22 23 23 23 24 24 7 8 15 19 9 10 16 19 11 12 17 20 13 14 18 20 19 33 20 34 35 36 37 38 39 40 41 42 21 22 23 25 26 24 27 28 24 29 30 31 32 1.6169 1.6158 1.5 1.8265 1.6169 1.6151 1.5001 1.831 1.6162 1.6159 1.5001 1.8416 1.6165 1.6161 1.4998 1.8258 1.4365 0.9724 1.4283 0.9725 0.9809 0.9808 0.9809 0.9809 0.9808 0.9809 0.9809 0.9808 1.5438 1.5464 1.5276 1.0975 1.0977 1.5312 1.0966 1.0972 1.5333 1.0925 1.0912 1.0914 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 7 7 8 8 15 9 9 9 10 10 16 11 11 11 12 12 17 13 13 13 14 14 18 19 20 1 1 2 2 3 3 4 4 1 1 1 2 2 5 3 3 3 4 4 6 19 19 19 23 23 25 20 20 20 24 24 27 21 21 21 24 24 29 22 22 22 23 23 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 11 12 13 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 8 15 19 7 15 19 7 7 7 8 8 8 15 15 15 10 16 19 9 16 19 9 9 9 10 10 10 16 16 16 12 17 20 11 17 20 11 11 11 12 12 12 17 17 17 14 18 20 13 18 20 13 13 13 14 14 14 18 18 18 33 33 33 34 34 34 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 6 6 6 19 19 19 25 25 25 26 26 26 20 20 20 27 27 27 28 28 28 21 21 21 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 7 7 7 8 8 8 19 19 19 19 19 19 19 19 19 9 9 9 10 10 10 19 19 19 19 19 19 19 19 19 11 11 11 12 12 12 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 20 20 20 20 20 20 20 20 20 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 35 35 35 36 36 36 2 5 21 2 5 21 2 5 21 37 37 37 38 38 38 1 5 21 1 5 21 1 5 21 39 39 39 40 40 40 4 6 22 4 6 22 4 6 22 41 41 41 42 42 42 3 6 22 3 6 22 3 6 22 1 2 21 3 4 22 23 25 26 23 25 26 23 25 26 24 27 28 24 27 28 24 27 28 24 29 30 24 29 30 24 29 30 23 31 32 23 31 32 23 31 32 22 31 32 22 31 32 22 31 32 -74.5634 51.4205 177.5591 74.5228 -51.2745 -177.7441 157.7037 44.9207 -66.1687 50.5491 -62.2339 -173.3232 -76.1299 171.0872 59.9978 -91.8225 141.2003 16.0784 -74.6323 51.7821 177.3874 -158.1009 -45.279 65.7756 -50.6896 62.1323 173.1869 76.1239 -171.0542 -59.9996 74.5916 -51.617 -177.4107 -74.6922 51.7093 178.1437 -66.2629 179.8289 66.0061 41.272 -72.6362 173.5411 167.7267 53.8185 -60.0042 -74.4579 50.7847 177.8535 74.5694 -51.2702 -178.0661 63.4909 176.9137 -66.8425 -43.6743 69.7486 -174.0077 -169.6636 -56.2407 60.0031 64.0161 -63.8511 -179.9082 64.4989 -62.4195 178.2078 -70.6661 166.767 52.0416 70.7517 -51.8152 -166.5406 -179.9997 57.4334 -57.292 169.8079 -67.5692 48.2367 -53.2277 69.3952 -174.7989 59.9934 -177.3837 -61.5778 -177.4131 62.1072 -57.0204 -54.8905 -175.3701 65.5023 59.8629 -60.6167 -179.7443 178.6256 60.3719 -58.9701 56.3478 -61.9059 178.7521 -59.3097 -177.5634 63.0946 -178.6361 -58.3097 58.8184 -57.0058 63.3206 -179.5513 59.2834 179.6098 -63.2621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 19306 NPrTT= 94082 LenC2= 14672 LenP2D= 42326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.28D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00216 0.00332 0.00351 0.00419 0.00491 0.00536 0.00601 0.00694 0.00963 0.01097 0.01215 0.01520 0.02601 0.02732 0.03116 0.03165 0.03487 0.03598 0.03704 0.03873 0.03979 0.04042 0.04492 0.04795 0.04860 0.04884 0.04983 0.05187 0.05951 0.06419 0.06539 0.06618 0.07394 0.07521 0.07988 0.08058 0.08086 0.08685 0.08844 0.08990 0.09404 0.09880 0.10473 0.11297 0.11907 0.12015 0.12199 0.12364 0.12674 0.13459 0.14207 0.14644 0.15078 0.15302 0.15605 0.15915 0.15967 0.16023 0.16410 0.16683 0.16763 0.17759 0.18108 0.18184 0.18677 0.19538 0.19677 0.19900 0.21221 0.21373 0.21850 0.21966 0.22150 0.22609 0.24042 0.24815 0.25062 0.26212 0.26582 0.28497 0.29198 0.29645 0.29843 0.31973 0.32452 0.33416 0.33960 0.34002 0.34063 0.34168 0.34406 0.34611 0.34815 0.35136 0.36691 0.41048 0.42028 0.44528 0.46451 0.46828 0.47787 0.48117 0.48213 0.49761 0.50784 0.51064 0.51172 0.51214 0.51239 0.51298 0.51422 0.52787 0.53131 0.63051 0.63114 0.76255 0.76522 0.76729 0.79521 RFO step: Lambda=-2.36219708D-07. 1 2 3 0.00184794 0.00000117 0.00000000 0.00000066 0.00000006 0.00000006 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 R38 R39 R40 R41 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.24698 3.30893 3.00026 3.62973 3.25206 3.34668 2.99460 3.69073 3.22482 3.29678 2.99619 3.73368 3.35476 3.26089 3.01245 3.69281 2.75835 1.89816 2.68969 1.89920 1.87165 1.90769 1.89477 1.87126 1.93115 1.86445 1.86914 1.87330 2.89093 2.90357 2.92294 2.09499 2.09165 2.92119 2.09481 2.09199 2.91839 2.09473 2.09131 2.09285 2.08878 1.74521 2.04695 1.73065 2.05279 1.69661 2.11862 1.83412 1.98141 1.73683 1.97545 1.70539 2.18252 1.78364 2.01717 1.97531 2.01902 1.61615 2.00335 1.80039 1.92514 1.75541 2.00399 1.74721 2.18241 1.90254 1.90240 2.00783 1.87917 1.92253 1.99117 1.96723 2.04289 2.01275 2.00829 1.90531 1.87777 1.99339 1.82711 1.94212 1.90968 1.96016 1.87881 1.90729 1.88019 1.91014 1.92703 2.01406 1.88736 1.85524 1.91249 1.91931 1.86944 1.97885 1.90956 1.86683 1.92405 1.92015 1.85986 1.92314 1.92200 1.92759 1.91012 1.91678 1.86328 1.93794 1.92347 1.89849 1.90818 1.92037 1.87433 -1.59439 0.64575 2.95987 -3.01542 1.03147 -1.25835 3.10063 1.12732 -0.99610 1.33096 -0.64235 -2.76577 -0.91433 -2.88764 1.27212 -1.44208 2.67340 0.31590 -1.73122 0.44026 2.77037 -2.49326 -0.48703 1.57402 -0.62926 1.37697 -2.84517 1.56061 -2.71634 -0.65529 -2.02673 2.04843 -0.31246 -0.82569 1.38114 -2.82210 -0.14867 -2.21545 1.97450 1.67425 -0.39253 -2.48577 -2.51596 1.70045 -0.39279 -1.92416 0.22434 2.55924 1.83790 -0.25728 -2.63917 0.60487 2.67084 -1.51667 -1.23772 0.82825 2.92393 2.77258 -1.44463 0.65104 0.39504 -1.63037 2.56981 0.57617 -1.54135 2.65686 -1.01245 3.12253 1.12011 1.15443 -0.99377 -2.99620 -3.11821 1.01678 -0.98565 2.90639 -1.22131 0.78673 -1.22369 0.93179 2.93983 0.84306 2.99855 -1.27660 3.11477 1.00598 -1.04765 -1.03358 3.14082 1.08719 1.01688 -1.09191 3.13764 -3.09339 1.07278 -0.97772 1.04228 -1.07475 -3.12524 -1.00389 -3.12092 1.11177 3.13993 -1.01729 1.03716 -1.02736 1.09861 -3.13013 1.01275 3.13871 -1.09002 -0.00005 0.00002 -0.00004 -0.00002 -0.00002 0.00008 -0.00001 0.00010 -0.00004 -0.00010 -0.00001 0.00004 0.00014 -0.00006 -0.00005 0.00002 -0.00004 -0.00001 0.00001 -0.00006 -0.00002 -0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00006 -0.00001 0.00004 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00055 -0.00037 -0.00054 -0.00044 0.00039 0.00055 0.00041 0.00044 0.00055 0.00027 0.00034 0.00045 0.00018 0.00043 0.00054 0.00026 0.00008 -0.00005 0.00012 -0.00016 0.00000 -0.00018 -0.00030 -0.00038 -0.00017 -0.00033 -0.00041 -0.00021 -0.00034 -0.00042 -0.00022 0.00029 0.00037 0.00029 -0.00069 -0.00055 -0.00056 -0.00049 -0.00047 -0.00049 -0.00051 -0.00049 -0.00051 -0.00051 -0.00049 -0.00050 -0.00025 -0.00038 -0.00046 -0.00043 -0.00056 -0.00064 -0.00039 -0.00053 -0.00061 -0.00011 -0.00008 -0.00013 -0.00009 -0.00006 -0.00012 -0.00010 -0.00007 -0.00013 -0.00044 -0.00042 -0.00039 -0.00027 -0.00025 -0.00022 -0.00018 -0.00016 -0.00013 -0.00042 -0.00039 -0.00043 -0.00039 -0.00037 -0.00041 -0.00038 -0.00036 -0.00039 -0.00016 0.00037 0.00000 -0.00010 -0.00002 0.00024 0.00000 0.00060 -0.00017 -0.00021 -0.00001 0.00055 0.00071 -0.00017 -0.00010 0.00033 -0.00023 0.00005 -0.00018 -0.00012 -0.00004 -0.00014 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00003 -0.00009 -0.00015 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00020 -0.00007 -0.00017 -0.00003 -0.00002 0.00039 -0.00005 0.00011 -0.00011 0.00013 -0.00016 0.00002 -0.00021 0.00013 0.00022 0.00032 -0.00015 -0.00032 -0.00024 0.00018 -0.00020 -0.00005 -0.00018 0.00036 -0.00008 0.00036 0.00027 0.00028 0.00000 -0.00008 -0.00029 -0.00015 -0.00013 0.00020 -0.00010 0.00001 0.00011 -0.00010 -0.00007 0.00014 -0.00020 -0.00011 -0.00003 0.00018 -0.00001 0.00018 -0.00004 0.00010 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00013 0.00003 0.00003 0.00009 0.00001 0.00004 0.00001 0.00001 -0.00007 -0.00002 0.00003 -0.00004 0.00003 0.00000 -0.00004 0.00006 -0.00002 -0.00091 -0.00114 -0.00082 -0.00083 -0.00056 -0.00103 0.00001 0.00017 -0.00008 0.00024 0.00041 0.00015 0.00005 0.00021 -0.00005 -0.00040 -0.00059 -0.00060 -0.00130 -0.00112 -0.00113 0.00079 0.00070 0.00078 0.00068 0.00060 0.00067 0.00072 0.00063 0.00071 -0.00008 -0.00041 -0.00029 0.00055 0.00075 0.00040 0.00036 0.00032 0.00019 0.00009 0.00006 -0.00008 0.00027 0.00024 0.00010 -0.00059 -0.00070 -0.00029 0.00065 0.00062 0.00034 -0.00047 -0.00061 -0.00029 -0.00013 -0.00028 0.00004 -0.00016 -0.00031 0.00002 -0.00002 0.00014 0.00020 -0.00005 0.00016 -0.00004 -0.00011 -0.00015 -0.00018 -0.00022 -0.00026 -0.00029 -0.00029 -0.00034 -0.00037 -0.00028 -0.00036 -0.00039 -0.00056 -0.00064 -0.00067 -0.00023 -0.00031 -0.00035 -0.00005 0.00002 -0.00004 0.00005 0.00012 0.00006 0.00000 0.00007 0.00002 -0.00114 -0.00109 -0.00109 -0.00098 -0.00093 -0.00093 -0.00106 -0.00101 -0.00101 -0.00068 -0.00069 -0.00070 -0.00070 -0.00071 -0.00072 -0.00071 -0.00072 -0.00073 3.24682 3.30930 3.00027 3.62963 3.25204 3.34692 2.99460 3.69133 3.22465 3.29657 2.99618 3.73423 3.35548 3.26071 3.01235 3.69313 2.75812 1.89820 2.68952 1.89908 1.87161 1.90755 1.89481 1.87129 1.93118 1.86447 1.86914 1.87327 2.89084 2.90342 2.92295 2.09498 2.09165 2.92116 2.09479 2.09199 2.91840 2.09473 2.09131 2.09288 2.08879 1.74501 2.04688 1.73049 2.05276 1.69659 2.11901 1.83407 1.98152 1.73672 1.97557 1.70524 2.18253 1.78343 2.01730 1.97553 2.01934 1.61600 2.00302 1.80016 1.92532 1.75522 2.00393 1.74703 2.18276 1.90245 1.90276 2.00811 1.87945 1.92252 1.99110 1.96694 2.04274 2.01263 2.00849 1.90521 1.87778 1.99349 1.82701 1.94205 1.90983 1.95995 1.87870 1.90727 1.88037 1.91013 1.92721 2.01402 1.88747 1.85525 1.91248 1.91927 1.86943 1.97883 1.90943 1.86686 1.92408 1.92023 1.85987 1.92318 1.92201 1.92760 1.91005 1.91677 1.86332 1.93790 1.92350 1.89849 1.90815 1.92042 1.87431 -1.59529 0.64461 2.95906 -3.01625 1.03091 -1.25938 3.10064 1.12749 -0.99619 1.33121 -0.64194 -2.76562 -0.91429 -2.88743 1.27207 -1.44247 2.67281 0.31530 -1.73252 0.43914 2.76924 -2.49247 -0.48633 1.57479 -0.62858 1.37756 -2.84450 1.56133 -2.71571 -0.65458 -2.02681 2.04803 -0.31274 -0.82513 1.38189 -2.82171 -0.14831 -2.21512 1.97468 1.67434 -0.39248 -2.48585 -2.51569 1.70068 -0.39269 -1.92475 0.22364 2.55895 1.83855 -0.25666 -2.63883 0.60440 2.67023 -1.51696 -1.23785 0.82797 2.92397 2.77242 -1.44494 0.65106 0.39502 -1.63024 2.57001 0.57613 -1.54120 2.65682 -1.01256 3.12238 1.11993 1.15421 -0.99403 -2.99649 -3.11850 1.01644 -0.98602 2.90611 -1.22166 0.78633 -1.22425 0.93116 2.93916 0.84283 2.99824 -1.27695 3.11472 1.00600 -1.04768 -1.03353 3.14093 1.08725 1.01688 -1.09184 3.13766 -3.09453 1.07169 -0.97881 1.04130 -1.07567 -3.12617 -1.00495 -3.12192 1.11077 3.13925 -1.01798 1.03646 -1.02806 1.09789 -3.13085 1.01203 3.13799 -1.09075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000023 0.007736 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.727909e-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 R38 R39 R40 R41 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 9 10 11 12 13 14 19 20 21 21 21 22 22 22 23 23 23 24 24 7 8 15 19 9 10 16 19 11 12 17 20 13 14 18 20 19 33 20 34 35 36 37 38 39 40 41 42 21 22 23 25 26 24 27 28 24 29 30 31 32 1.7182 1.751 1.5877 1.9208 1.7209 1.771 1.5847 1.953 1.7065 1.7446 1.5855 1.9758 1.7753 1.7256 1.5941 1.9541 1.4597 1.0045 1.4233 1.005 0.9904 1.0095 1.0027 0.9902 1.0219 0.9866 0.9891 0.9913 1.5298 1.5365 1.5468 1.1086 1.1069 1.5458 1.1085 1.107 1.5443 1.1085 1.1067 1.1075 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 7 7 8 8 15 9 9 9 10 10 16 11 11 11 12 12 17 13 13 13 14 14 18 19 20 1 1 2 2 3 3 4 4 1 1 1 2 2 5 3 3 3 4 4 6 19 19 19 23 23 25 20 20 20 24 24 27 21 21 21 24 24 29 22 22 22 23 23 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 11 12 13 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 15 19 15 19 19 10 16 19 16 19 19 12 17 20 17 20 20 14 18 20 18 20 20 33 34 35 36 37 38 39 40 41 42 2 5 21 5 21 21 4 6 22 6 22 22 23 25 26 25 26 26 24 27 28 27 28 28 24 29 30 29 30 30 23 31 32 31 32 32 99.9931 117.2817 99.1591 117.6161 97.2084 121.3882 105.0874 113.5265 99.5129 113.1848 97.7118 125.049 102.1953 115.5755 113.1771 115.6815 92.5983 114.7833 103.1549 110.3025 100.5778 114.8199 100.1076 125.0428 109.0073 108.9994 115.0404 107.6687 110.1526 114.0859 112.7141 117.0488 115.3222 115.0666 109.1662 107.5882 114.2126 104.6856 111.2752 109.4168 112.3087 107.6479 109.2799 107.7267 109.443 110.4106 115.3971 108.138 106.2977 109.5775 109.9685 107.1112 113.38 109.4098 106.9614 110.24 110.0164 106.5621 110.1881 110.1226 110.4427 109.4418 109.8235 106.7583 111.0356 110.2068 108.7753 109.3308 110.0289 107.391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 8 15 19 7 15 19 7 7 7 8 8 8 15 15 15 10 16 19 9 16 19 9 9 9 10 10 10 16 16 16 12 17 20 11 17 20 11 11 11 12 12 12 17 17 17 14 18 20 13 18 20 13 13 13 14 14 14 18 18 18 33 33 33 34 34 34 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 6 6 6 19 19 19 25 25 25 26 26 26 20 20 20 27 27 27 28 28 28 21 21 21 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 7 7 8 8 8 19 19 19 19 19 19 19 19 19 9 9 9 10 10 10 19 19 19 19 19 19 19 19 19 11 11 11 12 12 12 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 20 20 20 20 20 20 20 20 20 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 35 35 35 36 36 36 2 5 21 2 5 21 2 5 21 37 37 37 38 38 38 1 5 21 1 5 21 1 5 21 39 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62.2913 58.2627 -62.562 179.7737 -177.238 61.4656 -56.0192 59.718 -61.5784 -179.0633 -57.5189 -178.8153 63.6999 179.9047 -58.2863 59.4252 -58.8637 62.9454 -179.3432 58.026 179.8351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 419.95084399999985 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3.119785 7.637600 0.000000 1.751012 3.554762 10.137508 9.126049 2.783433 9.192699 2.657541 0.000000 4.393999 1.720917 9.301659 8.966613 2.727231 7.743364 5.470571 4.389200 0.000000 3.030349 1.770989 9.648954 9.431748 3.267473 8.761904 4.614784 2.691124 2.772102 0.000000 9.320609 9.653729 1.706502 3.406821 10.322193 4.041994 9.300125 11.064563 10.729174 10.864858 0.000000 9.613593 9.157732 1.744579 3.844185 9.944661 2.586687 9.739367 11.262861 9.883422 10.653109 2.685797 0.000000 7.984455 8.987839 3.212452 1.775265 9.028895 4.057472 7.558405 9.710845 10.052996 10.094826 2.562702 4.242475 0.000000 9.054060 9.469209 3.638482 1.725588 9.297140 2.974453 8.562594 10.689312 10.122692 10.885171 3.588604 3.451141 2.742913 0.000000 1.587672 3.697673 7.926614 7.390449 4.194260 7.643701 2.823797 2.857287 5.269907 3.446345 8.719316 9.292147 7.604706 9.059840 0.000000 4.139166 1.584672 7.457769 7.882582 4.179360 6.629602 5.568236 4.857253 2.765846 2.803100 8.880215 8.291644 8.621703 9.147104 4.134876 0.000000 8.257733 7.873676 1.585517 4.582448 9.178599 3.721998 8.733047 9.903801 8.970513 9.100321 2.786055 2.820436 4.400721 5.187110 7.548524 6.789725 0.000000 6.766531 7.849928 4.753451 1.594118 7.193472 3.742313 5.989768 8.342191 8.602217 9.039740 4.910704 5.359394 2.767066 2.797902 6.948615 7.909515 5.916377 0.000000 1.920772 1.953049 7.984679 7.079120 1.459654 6.670302 2.773505 2.756711 2.808365 2.806970 9.123658 8.879166 7.979142 8.490981 3.063771 3.143292 7.867610 6.477524 0.000000 7.088803 7.103908 1.975777 1.954148 7.546146 1.423324 7.075167 8.763660 7.953770 8.517845 3.077312 2.694396 2.871222 2.824875 6.893345 6.543698 3.007303 3.152343 6.478844 0.000000 2.905155 2.884955 6.756425 5.679869 2.440407 5.225952 3.195787 4.139436 3.567465 4.175748 7.904970 7.537959 6.742950 7.015552 3.749935 3.530797 6.845791 5.127531 1.529813 5.110307 0.000000 5.666008 5.725327 2.875633 2.859800 6.337670 2.431473 5.848413 7.347053 6.746969 7.051375 4.037876 3.963850 3.558573 4.178041 5.403463 5.188726 3.197863 3.496417 5.145569 1.536502 3.912934 0.000000 3.363583 3.410044 5.389904 4.757384 3.855847 4.314679 3.816458 4.927405 4.496266 4.696776 6.540467 6.357381 5.608988 6.192248 3.531904 3.396698 5.375867 4.556366 2.600476 3.933369 1.546752 2.547236 0.000000 4.755862 4.783397 4.300115 3.387073 4.970889 2.877088 4.825330 6.338536 5.609738 6.199231 5.445545 5.080356 4.506019 4.697960 4.913227 4.610938 4.664325 3.378458 3.937048 2.575944 2.534985 1.545828 1.544345 0.000000 3.867705 3.000853 6.897088 5.933780 2.655078 5.033019 4.182609 4.871754 3.191263 4.539699 8.179351 7.440395 7.190652 7.065789 4.748646 3.564731 7.017960 5.475170 2.150654 5.221028 1.108622 4.201815 2.184183 2.765998 0.000000 3.079524 3.842500 7.025952 5.420637 2.610933 5.404866 2.738578 4.284674 4.389358 4.924116 8.008635 7.792842 6.524918 6.758599 4.088805 4.618320 7.325170 4.584103 2.125043 5.242892 1.106851 4.203539 2.187895 2.763534 1.782201 0.000000 5.425649 5.996110 3.126574 2.953062 6.555165 3.376325 5.546523 7.164122 7.208472 7.104462 3.906412 4.534224 3.142080 4.491440 4.951980 5.520814 3.359803 3.477132 5.294636 2.172954 4.225318 1.108527 2.795730 2.191817 4.759695 4.414683 0.000000 5.885797 5.473860 2.849482 3.826202 6.553566 2.762511 6.364130 7.506585 6.530372 6.820532 4.265340 3.924052 4.370428 4.959374 5.485705 4.655670 2.643198 4.592849 5.284139 2.139813 4.208475 1.107035 2.774026 2.187835 4.399564 4.745574 1.775946 0.000000 2.907254 3.818871 5.535023 4.821526 4.178067 4.913833 3.310250 4.622509 5.139583 4.747829 6.469817 6.736032 5.363389 6.417527 2.760120 3.860243 5.477984 4.546492 2.851585 4.227801 2.191093 2.776067 1.108483 2.180215 3.104314 2.546717 2.564569 3.098394 0.000000 3.733891 2.977301 5.371098 5.389563 4.207199 4.501357 4.576641 5.173249 4.168175 4.353242 6.679525 6.325242 6.153916 6.737741 3.670410 2.516034 5.062266 5.440404 2.873710 4.200258 2.193833 2.774524 1.106676 2.183786 2.543817 3.107587 3.121821 2.540606 1.777888 0.000000 4.848576 5.403266 4.727755 2.949678 5.041877 3.208958 4.519416 6.417774 6.154093 6.712289 5.610259 5.468936 4.186480 4.323666 5.162979 5.480284 5.354878 2.490325 4.189696 2.847943 2.753424 2.190613 2.178039 1.107488 3.088999 2.518132 2.545127 3.106027 2.527649 3.094986 0.000000 5.401546 4.860496 4.511362 3.790799 5.086244 2.504045 5.531314 6.843950 5.385924 6.455629 5.829556 4.928314 5.144946 4.766052 5.714167 4.642270 4.908268 3.880827 4.223073 2.782284 2.772659 2.170538 2.185418 1.105334 2.541945 3.101013 3.094383 2.532443 3.097516 2.538527 1.783273 0.000000 2.578405 3.145156 9.927927 8.685569 1.004461 8.459487 2.957088 2.047560 3.258439 3.126335 10.997550 10.782231 9.620141 10.067562 4.095301 4.684866 9.876718 7.825114 2.023502 8.325576 3.249131 7.061572 4.549628 5.757007 3.621992 3.315559 7.158332 7.284629 4.672600 4.896050 5.778827 5.981431 0.000000 8.614405 8.098134 2.639600 3.124890 8.563909 1.005014 8.625046 10.189916 8.625182 9.694698 3.811657 1.856595 4.269612 2.829312 8.580945 7.459373 3.740662 4.326622 7.661610 1.991808 6.223367 3.259710 5.296082 3.874397 5.989830 6.399753 4.115538 3.467290 5.868042 5.417741 4.170283 3.481443 9.453012 0.000000 2.318157 5.369776 8.897730 7.205128 4.082501 8.151436 0.990432 3.132385 6.400863 5.280769 9.426294 10.123745 7.575181 8.820983 2.997167 6.316234 9.035534 6.172518 3.703701 7.451762 4.076849 6.259100 4.475974 5.401669 5.102040 3.579804 5.796783 6.822612 3.781398 5.244367 5.021840 6.213724 3.815887 9.115221 0.000000 2.271157 3.137355 10.329765 9.609350 3.066195 9.438936 3.544967 1.009505 3.984945 1.875534 11.349314 11.442928 10.192955 11.158017 3.052430 4.390086 9.956441 8.952499 2.951676 9.053672 4.444189 7.591693 5.154266 6.643480 5.065963 4.809530 7.461853 7.605803 4.932981 5.186338 6.877229 7.079562 2.419613 10.421332 4.046174 0.000000 4.243725 2.270652 9.624267 8.943496 2.047390 7.904510 5.063405 4.105487 1.002671 3.127958 10.988258 10.189060 10.097097 10.096102 5.375645 3.566814 9.438579 8.412138 2.618677 8.125829 3.408719 6.960820 4.616402 5.675788 3.033921 4.018952 7.401629 6.898675 5.234456 4.525796 6.049853 5.466655 2.596962 8.814821 6.019533 3.877271 0.000000 3.826937 2.355491 9.960968 10.030321 4.239267 9.251164 5.480138 3.488815 3.307326 0.990230 11.200619 10.987318 10.612341 11.478383 3.915556 2.896714 9.264931 9.752940 3.709950 8.989842 4.981880 7.510828 5.311530 6.805754 5.305987 5.801787 7.550329 7.153422 5.340635 4.803492 7.413988 7.051829 4.101242 10.147590 6.077428 2.573880 3.845503 0.000000 8.926366 9.567475 2.302876 2.820506 10.004521 4.159500 8.748085 10.676245 10.668654 10.721457 1.021922 3.363175 1.619742 3.220010 8.370069 8.942099 3.454392 4.196411 8.845689 3.035800 7.625027 3.926090 6.318882 5.221425 7.986742 7.603353 3.627142 4.390774 6.147466 6.614622 5.204487 5.729474 10.638167 4.086127 8.807056 11.041677 10.847762 11.122244 0.000000 10.546681 10.078453 2.362723 4.595370 10.925362 3.549363 10.679222 12.205627 10.811478 11.558828 2.843990 0.986626 4.770292 3.992344 10.164166 9.152668 3.261429 6.149101 9.845991 3.629354 8.517987 4.891054 7.314392 6.057310 8.419758 8.774010 5.377922 4.804453 7.657750 7.249422 6.429825 5.912239 11.759704 2.738139 11.034392 12.373772 11.141978 11.857924 3.655504 0.000000 7.980983 9.317675 4.168198 2.373171 9.166911 4.908937 7.397896 9.676026 10.422346 10.308775 3.400790 5.227243 0.989106 3.372832 7.606294 9.074454 5.258365 2.828180 8.163490 3.727808 7.002265 4.204738 5.958118 4.983669 7.551145 6.665639 3.626198 5.080746 5.573569 6.604524 4.509596 5.722714 9.681237 5.184290 7.297728 10.229970 10.403401 10.860186 2.394029 5.730503 0.000000 9.459318 10.004752 4.628631 2.325897 9.582565 3.736617 8.808445 11.045005 10.575391 11.409727 4.474211 4.363519 3.333841 0.991308 9.580399 9.806935 6.175629 2.882635 8.895027 3.705147 7.412900 4.957887 6.749809 5.267221 7.446053 7.027636 5.245110 5.809693 6.973292 7.391706 4.727271 5.307699 10.338857 3.618092 9.045943 11.575870 10.463384 12.058323 4.014406 4.843854 3.742957 0.000000 0.3123920 0.0709085 0.0660722 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= 292 292 292 292 292 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 94082 LenC2= 14436 LenP2D= 41472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.38D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 292 292 292 292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2654.15006358394 -2653.25602088260 0.894042701339 -2654.71114930550 -1.455128422902 -2655.34289649426 -0.631747188760 -2655.60343392969 -0.260537435434 -2655.61493005432 -0.011496124631 -2655.61885966183 -0.003929607502 -2655.61948648675 -0.000626824922 -2655.61953174684 -0.000045260095 -2655.61953968694 -0.000007940096 -2655.61986104155 -0.000321354613 -2655.61986140019 -0.000000358637 -2655.61986289986 -0.000001499666 -2655.61986448035 -0.000001580494 -2655.61986452080 -0.000000040447 -2655.61986452333 -0.000000002533 -2655.61986452381 -0.000000000480 -2655.61986452392 -0.000000000110 -2655.61986452395 -0.000000000034 -2655.61986452 19 2.649594372749e+03 -1.273326247397e+04 4.204434609804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47463867e-01 2.84389290e+00 6.47155551e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016267759 -0.032627240 -0.019433355 -0.020066830 0.027986818 0.016617931 0.025827493 0.040180754 -0.010952367 0.002737327 -0.031580761 0.034784253 0.008700880 0.012994994 -0.042591711 0.016367620 -0.016778007 -0.022519068 -0.003200030 0.054094384 -0.030280152 0.061744359 -0.010396458 0.004928209 -0.003047914 -0.015074854 -0.055500967 0.058561155 0.006390114 0.012716925 0.006370589 0.031841007 0.053488340 -0.055950283 0.012774766 -0.025219660 0.004930265 0.030430116 0.054780389 -0.059671673 -0.005362550 -0.018310148 -0.055904758 -0.007720644 0.079698235 -0.050011859 -0.061853931 0.045679105 0.014737443 -0.092735118 0.007509146 0.052353136 0.038721161 -0.070737527 -0.005244318 0.022265735 -0.023271011 0.015408551 -0.007442127 0.009298325 -0.003300312 -0.004111956 0.009321131 -0.000313033 0.003756807 0.000989907 -0.009398095 -0.005358553 0.001087072 0.004287085 0.004192245 -0.000659830 0.002501782 -0.004831590 -0.005814328 0.003662561 0.006850374 0.000556647 -0.001122624 0.003825523 0.005745821 -0.004249441 -0.007443780 0.000375556 0.002016301 0.003205555 0.007860493 0.004710036 -0.008373097 0.003221260 -0.003907611 0.007778207 -0.005726301 -0.002395968 -0.001961675 -0.006009151 0.025676737 0.003582401 0.001176839 -0.018990124 -0.003884327 -0.015330807 -0.003532127 0.004047705 0.000597250 0.004083752 -0.002566118 0.003550067 0.002039971 0.005537947 -0.004804520 0.003303430 -0.001676111 0.001964472 0.002131598 -0.000444991 0.006269006 -0.004912927 -0.003212796 -0.002944141 0.002978837 0.004548819 0.003307556 -0.003643224 0.000431253 -0.005418894 0.092735118 0.025407726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2655.78087012837 -2655.78088706997 -0.000016941603 -2655.78087901203 0.000008057939 -2655.78088832447 -0.000009312436 -2655.78088867681 -0.000000352338 -2655.78088868440 -0.000000007595 -2655.78088868702 -0.000000002621 -2655.78088868744 -0.000000000415 -2655.78088868750 -0.000000000064 -2655.78088868764 -0.000000000136 -2655.78088869 10 2.646005889691e+03 -1.252760557521e+04 4.102644207656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.525841 -76.525837 -76.519981 -76.512498 -18.835792 -18.828195 -18.826961 -18.823333 -18.822563 -18.811865 -18.811412 -18.808424 -18.807078 -18.791464 -18.780015 -18.774648 -18.771332 -18.757976 -10.035738 -10.035732 -9.933961 -9.929331 -9.909428 -9.905972 -6.496810 -6.496503 -6.490855 -6.482992 -4.713876 -4.713774 -4.713355 -4.713316 -4.711159 -4.710340 -4.708007 -4.707277 -4.705244 -4.700060 -4.699337 -4.697603 -1.013502 -1.007133 -0.992545 -0.991405 -0.983678 -0.976340 -0.965809 -0.959545 -0.950047 -0.938281 -0.909724 -0.906422 -0.903464 -0.890795 -0.766758 -0.746090 -0.695767 -0.654324 -0.625902 -0.621979 -0.610889 -0.576430 -0.554372 -0.544915 -0.529656 -0.521123 -0.517441 -0.506839 -0.504041 -0.495614 -0.482116 -0.475495 -0.446758 -0.438829 -0.429402 -0.426643 -0.418189 -0.410939 -0.410766 -0.388649 -0.387629 -0.380160 -0.371890 -0.367903 -0.363453 -0.360280 -0.352152 -0.349007 -0.345245 -0.340207 -0.338947 -0.335394 -0.329655 -0.323271 -0.317189 -0.314313 -0.312372 -0.309812 -0.305110 -0.303633 -0.300467 -0.299747 -0.291817 -0.286124 -0.284561 -0.273920 -0.269008 -0.265729 -0.263705 -0.261686 -0.250283 -0.249785 -0.241246 -0.086752 -0.084452 -0.063613 -0.062425 -0.048000 -0.043891 -0.035446 -0.032350 -0.019813 -0.007460 0.009725 0.021975 0.031151 0.037703 0.039934 0.045009 0.049015 0.053364 0.055991 0.062539 0.069055 0.075067 0.082893 0.096755 0.104674 0.110728 0.116199 0.119897 0.134404 0.136408 0.138929 0.151940 0.163832 0.170351 0.174206 0.183281 0.188700 0.212078 0.221412 0.227322 0.241884 0.255720 0.286478 0.309383 0.313149 0.319096 0.342323 0.346434 0.352298 0.360447 0.365618 0.372356 0.383007 0.389977 0.395825 0.403810 0.406577 0.412748 0.423677 0.434815 0.436765 0.440025 0.450097 0.456292 0.460350 0.460541 0.473013 0.488607 0.507327 0.517488 0.536628 0.549252 0.559596 0.568779 0.577383 0.587145 0.592884 0.601411 0.605278 0.611027 0.624772 0.627661 0.630462 0.640475 0.646353 0.656466 0.662820 0.665190 0.678155 0.695586 0.699121 0.701604 0.725670 0.729712 0.735355 0.747980 0.751477 0.753037 0.759754 0.766878 0.770657 0.784191 0.792795 0.796509 0.805107 0.812816 0.816950 0.818879 0.820622 0.837516 0.845225 0.865680 0.869130 0.876180 0.882944 0.895102 0.901632 0.919819 0.932081 0.947204 0.962394 0.976270 0.984149 0.986837 0.995759 1.015252 1.020361 1.042213 1.050650 1.061498 1.094944 1.100599 1.117430 1.132031 1.170480 1.185948 1.213052 1.269544 1.284223 1.321946 1.336681 1.366856 1.392701 1.421640 1.459774 1.479820 1.502705 1.535059 1.543055 1.635383 1.641180 1.657107 1.692538 1.709459 1.717145 4.594120 4.614888 4.616561 4.623687 4.640146 4.651623 4.656815 4.668639 4.700708 4.703500 4.713615 4.718205 6.137177 6.177757 6.232068 6.246771 22.454518 22.513831 22.566656 22.615724 22.654998 22.685534 41.348302 41.364331 41.382327 41.387318 41.434481 41.448052 41.460504 41.471816 41.473992 41.479526 41.480696 41.501185 41.505577 41.510648 166.474076 166.521148 166.593270 166.611767 106.132897 106.132780 106.132894 106.133120 29.118658 29.117437 29.118850 29.117725 29.117657 29.118474 29.117723 29.117364 29.116781 29.116942 29.118693 29.118478 29.118434 29.118526 15.958063 15.959099 15.956274 15.956188 15.957208 15.957053 15.606697 15.607050 15.606838 15.607433 14.671930 14.674369 14.670933 14.671475 14.675698 14.675406 14.673881 14.670765 14.675400 14.674476 14.671411 14.676051 2.388984 2.459002 2.543368 2.590685 2.649594 2.621371 2.745198 2.709031 2.796736 2.777139 2.867294 2.853276 2.867517 2.850781 1.488172 1.640626 1.751974 1.882703 2.062009 2.170601 2.056300 1.957336 1.676953 1.549146 1.861884 1.817739 1.974487 1.848479 1.973462 1.655793 1.708830 1.873589 1.953257 2.148729 1.797819 1.521662 1.557798 2.137057 2.308442 2.162462 1.716724 2.077787 2.242094 1.988423 1.755266 2.234859 2.009749 2.188949 2.242318 2.119982 2.270314 1.751842 1.952544 1.721157 2.075283 2.178653 2.062996 1.879048 2.263256 1.986146 2.005915 2.329416 2.220327 2.235097 2.236418 2.342639 2.289478 2.289389 2.332910 2.226370 2.320432 2.364380 2.398372 3.038177 3.083514 2.935811 3.124872 2.532432 2.476345 2.420837 2.496962 2.473040 2.501362 2.617954 2.183483 2.039835 2.124598 1.979416 1.961812 1.855422 1.870941 1.872786 1.980482 2.447610 1.978582 1.968859 1.807228 1.809639 1.773070 1.879244 1.439844 1.786505 1.967669 1.975550 1.873714 1.497784 1.745627 2.123066 1.730362 1.706324 1.675445 1.665440 1.741515 1.840400 1.779225 1.360653 1.857133 2.007093 2.010358 2.085647 2.131176 2.144116 2.274179 2.404629 2.410908 2.048869 2.402978 2.135675 2.165956 2.640096 2.491803 2.637479 2.434667 2.517482 2.413005 2.495313 2.376454 2.525890 2.502026 2.428190 2.383426 2.228781 2.220710 2.210707 2.539464 2.397406 2.382283 2.559798 2.578037 2.440023 2.568031 2.518750 2.580148 2.436728 2.517485 2.432959 2.548023 2.567845 2.640289 2.577697 2.523270 2.562957 2.568334 2.662546 2.777191 2.679479 2.691793 2.754404 2.781809 2.795571 2.775494 2.716230 2.737371 2.751221 2.710955 2.962640 2.978228 2.776242 2.948154 3.041360 3.046337 2.817466 3.140583 2.713381 2.811705 2.783644 2.929837 2.899457 2.762362 2.737026 2.777255 2.867764 2.938681 2.843185 2.888354 2.976804 2.858091 2.990923 3.011901 3.096694 3.035299 2.827347 2.757835 2.783948 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0.12819 0.44517 0.12588 0.45631 0.13049 0.46133 0.12010 0.43399 0.11541 0.46189 0.11778 0.45961 0.11863 0.46584 0.13245 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 37 38 39 40 41 42 P P P P O O O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H H H H H 1.234493 1.344472 1.320280 1.270413 -0.414629 -0.387649 -0.662264 -0.668501 -0.645563 -0.749603 -0.671320 -0.742141 -0.772842 -0.663497 -0.561020 -0.568077 -0.564239 -0.598529 -0.686464 -0.575880 -0.336242 -0.395436 -0.374056 -0.360109 0.250662 0.280400 0.245638 0.295342 0.217964 0.253435 0.241766 0.243487 0.402629 0.435397 0.406564 0.428946 0.413201 0.418563 0.450604 0.420339 0.421759 0.401708 0.00000 -2.80595541e-01 2.39711782e+00 -8.17883805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7132 6.0929 -2.0789 6.4771 -134.5865 -177.9212 -183.1413 -13.6166 11.6074 10.7557 30.6298 -12.7048 -17.9250 -13.6166 11.6074 10.7557 -15.8920 87.3766 -99.3634 -48.4093 7.2782 -74.6762 4.0767 38.1293 20.8033 -49.8243 -13440.6587 -2566.1051 -1532.0536 -217.1164 852.6644 148.7064 135.1869 362.4238 29.8060 -2579.1568 -2823.0142 -651.3427 -84.0327 293.7594 -100.3096 0 -2655.7808887 4.252E-9 4.257E-5 22.7725265,-9.4457331,-13.3267933,-10.1235885,8.6298007,7.9965758 C01 [X(C6H18O14P4)] -0.2805955 2.3971178 -0.8178838 @ -0.000069372 -0.000015025 0.000008118 -0.000051350 -0.000149852 -0.000029558 -0.000136437 -0.000033246 -0.000007977 0.000095595 0.000033316 -0.000176712 -0.000019301 -0.000011373 0.000032575 -0.000106758 -0.000008836 0.000000248 0.000035834 -0.000041124 0.000038897 0.000041453 -0.000063014 0.000011348 0.000027566 0.000030020 0.000033453 0.000064507 0.000021650 0.000036255 -0.000016754 -0.000031090 -0.000028945 0.000082581 0.000029484 0.000053548 -0.000086648 0.000014420 0.000125148 0.000039175 0.000004308 0.000048539 0.000020176 0.000029060 -0.000025622 -0.000008838 0.000012116 -0.000008505 0.000024115 0.000024003 -0.000011758 -0.000064750 -0.000010880 0.000007852 -0.000014919 0.000143658 -0.000043439 0.000109025 -0.000011082 -0.000016456 0.000039151 -0.000018502 -0.000003383 -0.000015052 -0.000015959 -0.000032975 0.000010214 -0.000010962 0.000010508 -0.000021741 -0.000015648 0.000008136 -0.000008317 0.000006541 0.000005164 0.000002582 0.000004510 0.000002971 -0.000010798 0.000006309 0.000008837 -0.000004074 0.000005123 0.000012699 -0.000007153 0.000010526 -0.000000366 -0.000002458 -0.000002415 -0.000003115 0.000003122 0.000010653 -0.000004564 -0.000002297 0.000001650 -0.000004611 -0.000004746 -0.000011377 0.000001169 0.000068248 0.000007919 -0.000010900 -0.000005430 -0.000003999 -0.000019501 -0.000023712 0.000073583 -0.000017266 -0.000019330 -0.000012464 -0.000004389 0.000001676 -0.000012101 0.000008854 0.000029561 -0.000003869 0.000005995 -0.000021014 0.000026841 0.000011475 0.000018203 -0.000007423 -0.000002155 0.000008464 -0.000005448 -0.000019594 419.95084399999985 AuxInfo=1/0/N:23,24,21,22,19,20,5,6,7,8,15,9,10,16,11,12,17,13,14,18,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13,15,16,18,19)(11,14,17,20)(21,22,23,24)/CRV:11.1,14.1,17.1,20.1,21.4,22.4,23.4,24.4/rA:42P4P4P4P4OOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s4;s4;s1;s2;s3;s4;s1s2s5;s3s4s6;s19;s20;s21;s22s23;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000103369 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C6H18O14P4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.95084399999985 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,5,6,7,8,15,9,10,16,11,12,17,13,14,18,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13,15,16,18,19)(11,14,17,20)(21,22,23,24)/CRV:11.1,14.1,17.1,20.1,21.4,22.4,23.4,24.4/rA:42P4P4P4P4OOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s4;s4;s1;s2;s3;s4;s1s2s5;s3s4s6;s19;s20;s21;s22s23;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-815.inp" -scrdir="/scratch/" chk=000103369-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 000103369 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 31 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 1 1 1 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 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 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| 0.000266 0.000062 0.191888 0.026551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854973e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3123.1746204752 308 696 308 113 113 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 42 42 42 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 0 0 0 0 0 0 419.95084399999985 AuxInfo=1/0/N:23,24,21,22,19,20,5,6,7,8,15,9,10,16,11,12,17,13,14,18,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13,15,16,18,19)(11,14,17,20)(21,22,23,24)/CRV:11.1,14.1,17.1,20.1,21.4,22.4,23.4,24.4/rA:42P4P4P4P4OOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s4;s4;s1;s2;s3;s4;s1s2s5;s3s4s6;s19;s20;s21;s22s23;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157053 0.000000 8.436190 8.319631 0.000000 7.454367 8.138012 3.263986 0.000000 2.741230 2.718532 9.185312 7.984546 0.000000 7.624449 7.180254 2.763089 2.745594 7.580319 0.000000 1.718226 4.535874 8.610634 6.988143 3.119785 7.637600 0.000000 1.751013 3.554761 10.137508 9.126049 2.783433 9.192699 2.657541 0.000000 4.394000 1.720917 9.301659 8.966614 2.727231 7.743365 5.470572 4.389200 0.000000 3.030349 1.770989 9.648954 9.431748 3.267473 8.761905 4.614784 2.691124 2.772102 0.000000 9.320609 9.653729 1.706501 3.406820 10.322192 4.041993 9.300125 11.064562 10.729173 10.864858 0.000000 9.613593 9.157732 1.744579 3.844185 9.944662 2.586687 9.739368 11.262861 9.883423 10.653109 2.685797 0.000000 7.984454 8.987840 3.212453 1.775265 9.028894 4.057473 7.558405 9.710845 10.052996 10.094826 2.562702 4.242476 0.000000 9.054060 9.469210 3.638482 1.725588 9.297139 2.974453 8.562594 10.689313 10.122693 10.885171 3.588603 3.451142 2.742914 0.000000 1.587671 3.697672 7.926614 7.390449 4.194260 7.643701 2.823797 2.857286 5.269907 3.446345 8.719316 9.292148 7.604706 9.059840 0.000000 4.139166 1.584673 7.457769 7.882582 4.179360 6.629603 5.568236 4.857253 2.765846 2.803100 8.880214 8.291645 8.621703 9.147104 4.134876 0.000000 8.257733 7.873676 1.585516 4.582447 9.178598 3.721998 8.733047 9.903802 8.970513 9.100321 2.786054 2.820436 4.400721 5.187109 7.548524 6.789726 0.000000 6.766530 7.849928 4.753451 1.594118 7.193472 3.742313 5.989768 8.342191 8.602217 9.039740 4.910704 5.359394 2.767066 2.797902 6.948615 7.909515 5.916377 0.000000 1.920772 1.953049 7.984678 7.079119 1.459654 6.670302 2.773506 2.756711 2.808365 2.806970 9.123657 8.879166 7.979142 8.490980 3.063770 3.143293 7.867609 6.477524 0.000000 7.088803 7.103908 1.975777 1.954148 7.546145 1.423324 7.075167 8.763660 7.953770 8.517845 3.077312 2.694397 2.871223 2.824875 6.893345 6.543698 3.007303 3.152343 6.478843 0.000000 2.905154 2.884955 6.756426 5.679869 2.440406 5.225953 3.195787 4.139435 3.567466 4.175748 7.904970 7.537960 6.742951 7.015552 3.749934 3.530797 6.845792 5.127531 1.529812 5.110307 0.000000 5.666008 5.725327 2.875633 2.859799 6.337670 2.431474 5.848413 7.347053 6.746969 7.051375 4.037875 3.963851 3.558573 4.178041 5.403464 5.188726 3.197864 3.496416 5.145568 1.536502 3.912935 0.000000 3.363583 3.410045 5.389904 4.757384 3.855847 4.314680 3.816458 4.927405 4.496266 4.696776 6.540466 6.357382 5.608989 6.192249 3.531903 3.396699 5.375867 4.556365 2.600476 3.933370 1.546752 2.547236 0.000000 4.755862 4.783397 4.300114 3.387073 4.970889 2.877087 4.825331 6.338537 5.609739 6.199231 5.445544 5.080356 4.506019 4.697960 4.913227 4.610938 4.664325 3.378458 3.937048 2.575943 2.534986 1.545828 1.544346 0.000000 3.867705 3.000854 6.897088 5.933779 2.655078 5.033018 4.182610 4.871754 3.191264 4.539699 8.179350 7.440395 7.190652 7.065789 4.748646 3.564731 7.017960 5.475169 2.150654 5.221027 1.108622 4.201815 2.184182 2.765997 0.000000 3.079524 3.842500 7.025953 5.420637 2.610932 5.404867 2.738579 4.284673 4.389359 4.924116 8.008635 7.792843 6.524918 6.758599 4.088805 4.618320 7.325170 4.584103 2.125042 5.242892 1.106851 4.203540 2.187895 2.763535 1.782201 0.000000 5.425649 5.996110 3.126574 2.953061 6.555164 3.376324 5.546524 7.164122 7.208472 7.104462 3.906411 4.534224 3.142080 4.491439 4.951980 5.520815 3.359803 3.477132 5.294636 2.172953 4.225318 1.108526 2.795730 2.191817 4.759695 4.414683 0.000000 5.885797 5.473860 2.849482 3.826202 6.553565 2.762511 6.364130 7.506586 6.530372 6.820532 4.265339 3.924052 4.370428 4.959374 5.485705 4.655670 2.643197 4.592849 5.284139 2.139813 4.208476 1.107036 2.774026 2.187835 4.399564 4.745574 1.775946 0.000000 2.907254 3.818872 5.535023 4.821526 4.178066 4.913833 3.310250 4.622509 5.139584 4.747829 6.469816 6.736032 5.363389 6.417528 2.760120 3.860244 5.477985 4.546492 2.851585 4.227801 2.191093 2.776068 1.108483 2.180215 3.104314 2.546717 2.564570 3.098395 0.000000 3.733891 2.977302 5.371098 5.389562 4.207199 4.501357 4.576641 5.173249 4.168175 4.353242 6.679524 6.325242 6.153916 6.737741 3.670410 2.516035 5.062266 5.440403 2.873709 4.200258 2.193834 2.774524 1.106676 2.183786 2.543817 3.107587 3.121821 2.540606 1.777888 0.000000 4.848575 5.403266 4.727755 2.949678 5.041877 3.208958 4.519416 6.417774 6.154093 6.712289 5.610259 5.468937 4.186480 4.323666 5.162978 5.480284 5.354878 2.490326 4.189695 2.847943 2.753424 2.190613 2.178039 1.107488 3.088998 2.518132 2.545127 3.106027 2.527649 3.094985 0.000000 5.401546 4.860497 4.511363 3.790799 5.086244 2.504045 5.531315 6.843950 5.385925 6.455630 5.829555 4.928315 5.144946 4.766052 5.714167 4.642270 4.908268 3.880827 4.223073 2.782284 2.772660 2.170538 2.185419 1.105335 2.541945 3.101013 3.094383 2.532444 3.097517 2.538528 1.783273 0.000000 2.578405 3.145155 9.927927 8.685569 1.004462 8.459488 2.957088 2.047559 3.258439 3.126335 10.997550 10.782232 9.620141 10.067563 4.095301 4.684866 9.876719 7.825114 2.023503 8.325576 3.249131 7.061572 4.549628 5.757007 3.621993 3.315559 7.158333 7.284629 4.672600 4.896051 5.778827 5.981432 0.000000 8.614405 8.098134 2.639599 3.124890 8.563908 1.005014 8.625047 10.189916 8.625182 9.694698 3.811656 1.856595 4.269613 2.829313 8.580945 7.459373 3.740661 4.326623 7.661609 1.991809 6.223368 3.259710 5.296083 3.874397 5.989830 6.399754 4.115537 3.467290 5.868042 5.417741 4.170283 3.481443 9.453012 0.000000 2.318156 5.369776 8.897730 7.205128 4.082501 8.151436 0.990432 3.132385 6.400864 5.280769 9.426294 10.123746 7.575181 8.820983 2.997167 6.316234 9.035534 6.172518 3.703702 7.451762 4.076850 6.259100 4.475975 5.401670 5.102041 3.579804 5.796784 6.822613 3.781398 5.244367 5.021841 6.213725 3.815887 9.115222 0.000000 2.271157 3.137355 10.329765 9.609350 3.066194 9.438935 3.544966 1.009504 3.984945 1.875534 11.349313 11.442928 10.192955 11.158017 3.052430 4.390085 9.956441 8.952499 2.951675 9.053671 4.444188 7.591693 5.154265 6.643480 5.065963 4.809529 7.461853 7.605803 4.932980 5.186337 6.877228 7.079562 2.419612 10.421332 4.046174 0.000000 4.243725 2.270652 9.624267 8.943496 2.047391 7.904511 5.063406 4.105487 1.002672 3.127958 10.988257 10.189060 10.097097 10.096102 5.375645 3.566814 9.438579 8.412138 2.618678 8.125829 3.408719 6.960820 4.616403 5.675789 3.033921 4.018952 7.401630 6.898675 5.234456 4.525797 6.049853 5.466655 2.596963 8.814821 6.019534 3.877270 0.000000 3.826937 2.355490 9.960967 10.030321 4.239266 9.251164 5.480138 3.488815 3.307325 0.990230 11.200618 10.987318 10.612341 11.478382 3.915555 2.896713 9.264930 9.752939 3.709949 8.989841 4.981880 7.510828 5.311529 6.805754 5.305987 5.801786 7.550329 7.153421 5.340635 4.803492 7.413988 7.051829 4.101242 10.147589 6.077427 2.573879 3.845502 0.000000 8.926365 9.567475 2.302876 2.820506 10.004520 4.159500 8.748085 10.676245 10.668654 10.721457 1.021922 3.363175 1.619742 3.220010 8.370069 8.942099 3.454392 4.196410 8.845688 3.035800 7.625027 3.926090 6.318882 5.221424 7.986741 7.603353 3.627141 4.390773 6.147465 6.614621 5.204486 5.729474 10.638167 4.086127 8.807056 11.041676 10.847762 11.122243 0.000000 10.546681 10.078454 2.362722 4.595369 10.925362 3.549362 10.679222 12.205628 10.811479 11.558828 2.843989 0.986626 4.770293 3.992344 10.164166 9.152669 3.261428 6.149101 9.845991 3.629354 8.517988 4.891054 7.314393 6.057310 8.419758 8.774010 5.377921 4.804453 7.657751 7.249422 6.429825 5.912239 11.759705 2.738139 11.034392 12.373771 11.141978 11.857924 3.655504 0.000000 7.980983 9.317674 4.168198 2.373171 9.166910 4.908937 7.397896 9.676026 10.422346 10.308774 3.400790 5.227244 0.989105 3.372832 7.606294 9.074454 5.258364 2.828180 8.163489 3.727808 7.002265 4.204738 5.958118 4.983669 7.551145 6.665639 3.626197 5.080746 5.573569 6.604523 4.509596 5.722713 9.681237 5.184290 7.297729 10.229969 10.403401 10.860185 2.394029 5.730503 0.000000 9.459317 10.004752 4.628631 2.325897 9.582565 3.736618 8.808446 11.045006 10.575392 11.409727 4.474211 4.363520 3.333841 0.991308 9.580400 9.806936 6.175630 2.882636 8.895027 3.705148 7.412901 4.957887 6.749810 5.267221 7.446052 7.027637 5.245110 5.809694 6.973292 7.391706 4.727271 5.307699 10.338858 3.618093 9.045943 11.575870 10.463384 12.058323 4.014406 4.843855 3.742958 0.000000 C6H18O14P4 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 0 0 0 0 0 0 419.95084399999985 AuxInfo=1/0/N:23,24,21,22,19,20,5,6,7,8,15,9,10,16,11,12,17,13,14,18,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13,15,16,18,19)(11,14,17,20)(21,22,23,24)/CRV:11.1,14.1,17.1,20.1,21.4,22.4,23.4,24.4/rA:42P4P4P4P4OOOOOOOOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s2;s3;s3;s4;s4;s1;s2;s3;s4;s1s2s5;s3s4s6;s19;s20;s21;s22s23;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3123920 0.0709085 0.0660722 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= 19306 NPrTT= 94082 LenC2= 14436 LenP2D= 41472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.38D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 292 292 292 292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2654.26851483026 -2652.10559131922 2.162923511039 -2654.29416414819 -2.188572828965 -2655.38411087066 -1.089946722470 -2655.71250421910 -0.328393348445 -2655.76302417359 -0.050519954484 -2655.77507193810 -0.012047764510 -2655.77987733800 -0.004805399906 -2655.78053237085 -0.000655032844 -2655.78059835663 -0.000065985781 -2655.78060795191 -0.000009595279 -2655.78061256392 -0.000004612013 -2655.78087492317 -0.000262359249 -2655.78087643838 -0.000001515209 -2655.78087565406 0.000000784322 -2655.78087736145 -0.000001707396 -2655.78087758889 -0.000000227437 -2655.78087759150 -0.000000002608 -2655.78087759218 -0.000000000680 -2655.78087759226 -0.000000000082 -2655.78087759229 -0.000000000027 -2655.78087759 21 2.646005889145e+03 -1.252760547978e+04 4.102644092568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.66D+02 6.74D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.41D+02 1.83D+00. 126 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 4.17D-01 5.67D-02. 126 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 3.22D-04 1.52D-03. 105 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 8.29D-08 1.47D-05. 17 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 6.92D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.19D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 629 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.481 5.728 211.661 -5.121 -6.898 184.472 379.153 34.426 432.096 -28.829 -45.831 404.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5223.500S 2017-07-29T22:59:37.000+02:00 -76.52584 -76.52584 -76.51998 -76.51250 -18.83578 -18.82820 -18.82697 -18.82334 -18.82256 -18.81186 -18.81141 -18.80842 -18.80708 -18.79147 -18.78002 -18.77464 -18.77134 -18.75798 -10.03574 -10.03573 -9.93396 -9.92933 -9.90943 -9.90597 -6.49681 -6.49651 -6.49086 -6.48300 -4.71387 -4.71378 -4.71336 -4.71331 -4.71115 -4.71034 -4.70801 -4.70728 -4.70524 -4.70006 -4.69934 -4.69761 -1.01350 -1.00713 -0.99254 -0.99140 -0.98368 -0.97634 -0.96581 -0.95954 -0.95005 -0.93828 -0.90973 -0.90642 -0.90347 -0.89080 -0.76676 -0.74609 -0.69577 -0.65432 -0.62590 -0.62198 -0.61089 -0.57643 -0.55437 -0.54491 -0.52966 -0.52112 -0.51744 -0.50684 -0.50404 -0.49561 -0.48212 -0.47550 -0.44676 -0.43883 -0.42940 -0.42664 -0.41819 -0.41094 -0.41077 -0.38865 -0.38763 -0.38016 -0.37189 -0.36790 -0.36345 -0.36028 -0.35215 -0.34901 -0.34525 -0.34021 -0.33894 -0.33540 -0.32965 -0.32327 -0.31719 -0.31431 -0.31237 -0.30981 -0.30511 -0.30364 -0.30047 -0.29975 -0.29182 -0.28613 -0.28456 -0.27393 -0.26900 -0.26573 -0.26371 -0.26169 -0.25028 -0.24979 -0.24125 -0.08676 -0.08445 -0.06362 -0.06242 -0.04801 -0.04388 -0.03543 -0.03235 -0.01982 -0.00745 0.00973 0.02198 0.03115 0.03770 0.03993 0.04502 0.04902 0.05337 0.05599 0.06254 0.06904 0.07507 0.08290 0.09675 0.10467 0.11073 0.11620 0.11990 0.13440 0.13641 0.13893 0.15194 0.16383 0.17035 0.17420 0.18328 0.18870 0.21208 0.22140 0.22732 0.24189 0.25572 0.28648 0.30938 0.31316 0.31910 0.34231 0.34642 0.35231 0.36044 0.36561 0.37235 0.38301 0.38997 0.39582 0.40379 0.40657 0.41275 0.42365 0.43480 0.43677 0.44003 0.45009 0.45629 0.46033 0.46055 0.47301 0.48860 0.50733 0.51748 0.53662 0.54926 0.55960 0.56878 0.57738 0.58715 0.59288 0.60141 0.60528 0.61103 0.62477 0.62766 0.63047 0.64047 0.64635 0.65646 0.66282 0.66519 0.67815 0.69558 0.69911 0.70159 0.72567 0.72971 0.73535 0.74798 0.75148 0.75304 0.75975 0.76687 0.77065 0.78419 0.79279 0.79650 0.80511 0.81282 0.81694 0.81888 0.82063 0.83752 0.84523 0.86567 0.86912 0.87618 0.88295 0.89510 0.90163 0.91981 0.93208 0.94720 0.96239 0.97627 0.98415 0.98683 0.99576 1.01525 1.02036 1.04221 1.05065 1.06149 1.09494 1.10059 1.11743 1.13202 1.17048 1.18595 1.21305 1.26954 1.28422 1.32194 1.33668 1.36686 1.39271 1.42165 1.45977 1.47982 1.50271 1.53505 1.54305 1.63538 1.64118 1.65712 1.69253 1.70946 1.71714 4.59412 4.61488 4.61656 4.62368 4.64014 4.65163 4.65681 4.66865 4.70072 4.70350 4.71362 4.71820 6.13717 6.17776 6.23206 6.24678 22.45452 22.51383 22.56666 22.61572 22.65500 22.68553 41.34831 41.36433 41.38233 41.38732 41.43448 41.44806 41.46050 41.47182 41.47399 41.47953 41.48069 41.50118 41.50557 41.51065 166.47407 166.52115 166.59327 166.61177 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 37 38 39 40 41 42 P P P P O O O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H H H H H 1.234818 1.344535 1.320174 1.270180 -0.414632 -0.387639 -0.662307 -0.668534 -0.645581 -0.749648 -0.671326 -0.742114 -0.772829 -0.663434 -0.561097 -0.568070 -0.564196 -0.598448 -0.686600 -0.575778 -0.336285 -0.395437 -0.374107 -0.360100 0.250673 0.280416 0.245640 0.295346 0.217976 0.253447 0.241758 0.243487 0.402631 0.435403 0.406561 0.428938 0.413200 0.418571 0.450602 0.420337 0.421754 0.401712 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 22 23 24 P P P P O O O O O O O O O O O O O O C C C C C C 1.234818 1.344535 1.320174 1.270180 -0.012000 0.047764 -0.255746 -0.239596 -0.232380 -0.331076 -0.220724 -0.321776 -0.351075 -0.261723 -0.561097 -0.568070 -0.564196 -0.598448 -0.686600 -0.575778 0.194804 0.145549 0.097316 0.125146 0.00000 -3.05478321e-01 2.38105268e+00 -8.54964789e-01 2.30480552e+02 5.72832033e+00 2.11660826e+02 -5.12098647e+00 -6.89808516e+00 1.84471900e+02 -21.5454 -3.5321 0.0006 0.0015 0.0022 4.3990 10.4397 19.3431 23.2874 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.5257 17.1283 23.0101 34.2156 44.6855 49.5042 55.8690 66.9008 75.4527 89.4624 115.8837 116.2883 131.1190 140.9336 147.6293 165.9295 169.7747 172.9542 182.3367 185.2982 197.7700 200.8159 214.5854 225.9887 241.3322 242.9636 248.5950 254.4146 266.2966 282.7539 290.3011 291.7607 297.8134 307.6872 322.9391 330.8032 337.2374 347.4480 351.1242 353.2214 367.8969 372.1331 396.2254 399.4607 405.8192 423.8088 450.3803 491.2691 522.6360 541.6529 570.7518 605.7313 616.5243 619.5940 641.5480 660.4799 670.6794 697.5633 698.6992 714.6598 728.7070 738.4611 752.0736 766.2902 776.6352 779.0046 818.6753 903.9693 937.0301 954.3704 958.1127 979.4493 986.8144 997.9505 1004.3039 1014.9315 1033.6781 1051.1251 1060.7746 1063.6980 1070.7773 1076.7550 1098.7434 1102.4580 1118.0697 1137.8368 1150.9542 1184.9159 1256.2072 1263.1707 1285.1149 1312.3637 1314.6138 1317.1987 1340.9902 1367.1356 1383.9257 1387.4885 1450.7109 1455.1092 1477.2983 1492.3749 2979.6866 2986.1049 2989.8073 2997.7732 3032.0471 3033.0620 3042.6987 3057.4658 3074.2671 3302.5549 3339.0569 3357.6822 3411.8129 3589.0169 3602.9852 3604.8162 3611.1700 3649.6699 3.1716 8.4263 8.3320 8.1759 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