Gaussian 09 GINC-KIMIK2029 CBGUSER 000218857 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 312.12089999999984 0 1 AuxInfo=1/0/N:9,7,12,18,16,17,6,8,13,11,10,15,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s1s14;s15;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7942.inp" -scrdir="/scratch/" chk=000218857.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218857 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 79 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 2 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 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 15 10 11 13 14 6 8 10 14 17 7 19 20 9 21 22 11 23 24 12 25 26 27 28 29 30 13 31 32 33 34 15 16 18 35 18 36 37 1.8876 1.8571 1.8233 1.4813 1.3514 1.5004 1.4961 1.4709 1.3668 1.3604 1.5382 1.1115 1.112 1.5326 1.1093 1.1066 1.5338 1.1151 1.1092 1.5336 1.11 1.1071 1.1097 1.1052 1.103 1.1027 1.5226 1.1132 1.1078 1.1029 1.1023 1.4213 1.3914 1.4029 1.093 1.4006 1.0975 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 6 6 8 14 4 4 4 7 7 19 6 6 6 9 9 21 4 4 4 11 11 23 7 7 7 12 12 25 2 2 2 4 4 27 2 2 2 8 8 29 9 9 9 13 13 31 3 3 3 12 12 33 3 3 5 1 1 14 15 15 18 5 5 18 16 16 17 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 14 8 10 10 17 7 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 4 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 5 15 15 14 16 16 18 35 35 18 36 36 17 37 37 94.2048 117.6825 112.5758 113.119 107.9168 117.4882 108.7904 112.8608 108.6683 110.6073 109.3404 106.4943 110.8463 109.3598 110.3294 110.4196 110.2668 105.4848 111.3475 106.7836 110.3181 110.375 111.5403 106.2451 111.2981 110.1872 110.1036 109.003 110.1109 105.9959 107.0553 108.4398 109.4164 109.4355 113.6534 108.719 105.3392 109.306 109.6383 112.5299 112.3391 107.6442 112.2608 109.567 110.5781 108.9413 109.3448 105.9396 102.3845 107.6902 108.2192 113.4109 114.441 110.0893 119.7885 117.1394 123.0721 120.7207 121.2792 118.0001 119.5114 120.4465 120.0421 122.7898 115.541 121.6692 119.1384 120.293 120.5686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 14 14 14 13 13 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 17 17 14 14 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 9 9 9 31 31 31 32 32 32 3 3 5 5 1 1 14 14 15 15 35 35 5 5 36 36 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 11 11 11 13 13 13 14 14 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 14 14 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 27 28 8 29 30 12 33 34 5 15 7 19 20 7 19 20 11 23 24 11 23 24 2 27 28 2 27 28 3 15 18 36 9 21 22 9 21 22 9 21 22 12 25 26 12 25 26 12 25 26 2 29 30 2 29 30 2 29 30 13 31 32 13 31 32 13 31 32 3 33 34 3 33 34 3 33 34 1 16 1 16 18 35 18 35 17 37 17 37 16 37 16 37 -17.0478 100.9333 -140.6278 -5.217 115.92 -126.3048 -179.0444 61.1529 -57.8297 -0.4751 179.5881 157.6845 -79.1599 38.724 -79.6483 43.5074 161.3912 84.4743 -154.9735 -39.9332 -41.0693 79.4829 -165.4767 -90.4446 152.2263 30.4851 34.7767 -82.5524 155.7064 -179.8759 0.0569 -0.0027 179.9853 -177.1996 -55.2278 60.3643 58.304 -179.7241 -64.132 -58.6611 63.3108 178.9029 178.8396 57.7956 -58.7706 57.4894 -63.5545 179.8793 -58.688 -179.732 63.7018 26.7427 -92.2659 146.0498 -91.6739 149.3175 27.6332 150.4587 31.4501 -90.2341 -179.5017 -58.3218 58.0864 -57.7668 63.4131 179.8213 58.1126 179.2925 -64.2993 81.8592 -162.4136 -34.9748 -39.6793 76.0479 -156.5133 -155.0328 -39.3056 88.1333 -0.1464 179.8496 179.9191 -0.0848 -179.9467 0.0414 0.0573 -179.9546 -0.0077 -179.9958 -179.9959 0.0161 -0.0214 179.9666 179.9913 -0.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 11175 NPrTT= 54704 LenC2= 9109 LenP2D= 28425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.45D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00313 0.00318 0.00334 0.00383 0.00472 0.00578 0.00929 0.01891 0.02015 0.02063 0.02081 0.02104 0.02112 0.02146 0.02168 0.02330 0.02681 0.03333 0.03434 0.03514 0.03547 0.04199 0.04587 0.04764 0.04813 0.04833 0.04863 0.05378 0.05507 0.05572 0.05827 0.06009 0.06971 0.08256 0.08306 0.08558 0.08915 0.09053 0.09272 0.10213 0.10518 0.10961 0.11146 0.11611 0.12170 0.12209 0.12328 0.12761 0.13417 0.13719 0.15892 0.16000 0.16004 0.16013 0.18202 0.18524 0.19640 0.21120 0.21868 0.21918 0.22024 0.22124 0.22794 0.23376 0.24206 0.24672 0.25033 0.25541 0.26367 0.28347 0.28872 0.29142 0.29394 0.31080 0.32069 0.32288 0.32336 0.32432 0.32481 0.32598 0.32627 0.32717 0.32777 0.32812 0.32854 0.32919 0.33013 0.33316 0.33360 0.33392 0.33483 0.33865 0.33966 0.34466 0.34705 0.35272 0.36147 0.40486 0.43671 0.44472 0.46348 0.50412 0.52025 0.54829 RFO step: Lambda=-1.57740868D-07. 1 2 3 0.00206212 0.00000225 0.00000000 0.00000137 0.00000024 0.00000024 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 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 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 3.69139 3.77839 3.58483 2.82147 2.60069 2.82115 2.80128 2.72452 2.56466 2.57914 2.91304 2.10798 2.09041 2.91912 2.09237 2.09612 2.96449 2.08920 2.08492 2.91908 2.09174 2.09823 2.07780 2.07509 2.08310 2.08152 2.88924 2.09247 2.09679 2.08808 2.09005 2.69523 2.65239 2.68268 2.06721 2.66055 2.06963 2.06597 1.54660 2.04774 1.99797 2.00516 1.86357 2.07637 1.96264 1.93559 1.87429 1.91616 1.89733 1.87491 1.95444 1.89437 1.91965 1.92304 1.90909 1.86091 1.90732 1.89173 1.92275 1.90119 1.94802 1.89182 1.96412 1.91617 1.91340 1.89756 1.90811 1.86158 1.85950 1.83546 1.88208 1.95357 1.97616 1.94767 1.85304 1.89444 1.90382 1.94958 1.94551 1.91538 1.98433 1.91518 1.91712 1.90178 1.87640 1.86494 1.85778 1.89324 1.89365 1.96379 1.96331 1.88973 2.09238 2.06571 2.12509 2.10623 2.10012 2.07683 2.08019 2.09446 2.10854 2.14529 2.02111 2.11678 2.06259 2.10958 2.11102 -0.36268 1.71353 -2.48937 -0.12069 1.97762 -2.21918 -3.14058 1.02545 -1.02377 -0.01271 3.12969 2.77219 -1.35795 0.68575 -1.34492 0.80812 2.85183 1.33459 -2.87888 -0.81163 -0.90513 1.16459 -3.05135 -1.46893 2.81689 0.59697 0.76659 -1.23077 2.83250 -3.13912 0.00164 0.00008 -3.14159 -3.12129 -0.99452 1.03526 0.99803 3.12481 -1.12859 -1.04831 1.07846 3.10824 3.12115 1.00512 -1.03449 1.01089 -1.10514 3.13843 -1.02937 3.13778 1.09817 0.58536 -1.47677 2.65658 -1.47846 2.74260 0.59276 2.71645 0.65432 -1.49551 -3.13460 -0.99997 1.04531 -1.00797 1.12666 -3.11125 1.01805 -3.13051 -1.08523 1.10957 -3.10215 -0.96212 -1.03244 1.03902 -3.10413 -3.04758 -0.97612 1.16391 -0.00550 3.13870 3.13691 -0.00207 -3.13823 0.00212 0.00076 3.14111 0.00085 3.14139 -3.13950 0.00104 -0.00133 3.14132 3.14035 -0.00019 0.00003 0.00009 -0.00006 -0.00001 0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00007 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00005 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00006 0.00001 0.00003 0.00003 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -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 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 -0.00034 -0.00003 -0.00003 0.00000 0.00005 0.00009 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00006 -0.00008 0.00003 -0.00003 0.00005 0.00000 -0.00005 0.00003 0.00003 0.00006 -0.00007 0.00000 -0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00005 -0.00008 0.00003 -0.00011 -0.00001 0.00000 -0.00002 -0.00008 0.00007 0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00006 -0.00007 0.00003 -0.00010 -0.00004 0.00001 0.00005 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00011 0.00012 0.00004 -0.00001 -0.00003 0.00000 0.00008 0.00016 0.00019 -0.00020 -0.00005 -0.00016 0.00001 -0.00007 0.00010 -0.00015 0.00007 0.00005 -0.00005 0.00025 -0.00016 0.00010 -0.00010 -0.00004 0.00000 0.00003 -0.00003 -0.00006 0.00002 0.00004 0.00000 -0.00004 0.00004 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00008 -0.00008 0.00000 0.00003 -0.00007 -0.00005 -0.00022 -0.00046 -0.00045 0.00016 0.00003 -0.00049 -0.00051 -0.00053 -0.00056 -0.00058 -0.00060 -0.00018 -0.00020 -0.00016 -0.00006 -0.00008 -0.00004 0.00014 0.00007 0.00010 0.00010 0.00003 0.00006 0.00002 0.00015 0.00000 0.00001 -0.00080 -0.00071 -0.00071 -0.00071 -0.00063 -0.00062 -0.00072 -0.00064 -0.00063 -0.00023 -0.00026 -0.00025 -0.00026 -0.00029 -0.00029 -0.00030 -0.00032 -0.00032 0.00001 -0.00013 0.00026 0.00008 -0.00006 0.00033 -0.00002 -0.00017 0.00022 -0.00012 -0.00036 -0.00028 -0.00009 -0.00034 -0.00026 -0.00009 -0.00034 -0.00026 0.00132 0.00166 0.00161 0.00152 0.00186 0.00181 0.00151 0.00184 0.00179 -0.00006 -0.00006 -0.00018 -0.00019 0.00007 0.00007 0.00008 0.00008 0.00006 0.00004 0.00006 0.00003 -0.00011 -0.00008 -0.00012 -0.00009 0.00017 0.00111 -0.00033 -0.00005 0.00011 -0.00012 -0.00014 -0.00033 -0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00027 0.00005 -0.00008 -0.00004 0.00001 0.00000 0.00001 -0.00006 0.00004 -0.00002 0.00000 0.00008 -0.00006 -0.00004 0.00008 -0.00010 -0.00008 0.00005 -0.00003 -0.00004 0.00000 -0.00002 -0.00014 0.00004 0.00003 0.00013 -0.00001 0.00009 -0.00013 0.00003 -0.00009 0.00014 0.00007 -0.00001 0.00002 0.00014 -0.00006 -0.00013 0.00012 -0.00009 -0.00013 0.00002 0.00007 -0.00006 -0.00014 0.00026 0.00000 0.00001 -0.00004 -0.00007 0.00009 0.00001 -0.00014 -0.00048 -0.00012 0.00017 0.00016 0.00032 0.00001 0.00010 0.00011 -0.00014 -0.00012 0.00005 -0.00014 0.00002 0.00002 -0.00004 0.00020 -0.00005 -0.00021 -0.00017 0.00025 0.00008 0.00018 -0.00012 0.00013 0.00001 -0.00014 -0.00006 -0.00010 0.00017 -0.00008 -0.00002 0.00010 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00031 0.00020 0.00026 -0.00055 -0.00065 -0.00047 -0.00097 -0.00085 -0.00075 -0.00006 0.00060 -0.00044 -0.00034 -0.00040 -0.00032 -0.00021 -0.00027 -0.00041 -0.00054 -0.00018 -0.00059 -0.00073 -0.00037 -0.00006 0.00050 -0.00021 0.00007 0.00063 -0.00008 0.00044 -0.00024 -0.00003 0.00020 0.00072 0.00066 0.00060 0.00067 0.00061 0.00055 0.00057 0.00051 0.00045 -0.00034 -0.00026 -0.00025 -0.00044 -0.00035 -0.00035 -0.00033 -0.00024 -0.00024 0.00073 0.00067 0.00080 0.00081 0.00076 0.00089 0.00062 0.00057 0.00070 0.00125 0.00111 0.00108 0.00122 0.00108 0.00104 0.00124 0.00111 0.00107 0.00111 0.00081 0.00084 0.00121 0.00091 0.00094 0.00119 0.00089 0.00092 -0.00039 -0.00038 0.00028 0.00029 -0.00006 -0.00008 -0.00007 -0.00009 -0.00018 0.00002 -0.00016 0.00005 0.00025 0.00004 0.00000 -0.00021 0.00024 0.00116 -0.00067 -0.00008 0.00008 -0.00012 -0.00009 -0.00024 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00001 0.00033 -0.00003 -0.00005 -0.00007 0.00007 0.00001 -0.00004 -0.00003 0.00007 0.00003 -0.00007 0.00007 -0.00007 -0.00006 0.00012 -0.00008 -0.00011 0.00007 -0.00001 -0.00003 0.00000 -0.00001 -0.00009 -0.00003 0.00007 0.00002 -0.00002 0.00009 -0.00015 -0.00005 -0.00003 0.00017 0.00008 -0.00003 0.00005 0.00012 -0.00010 -0.00007 0.00005 -0.00006 -0.00023 -0.00002 0.00008 0.00000 -0.00011 0.00030 0.00000 0.00002 -0.00005 -0.00006 0.00008 0.00001 -0.00025 -0.00036 -0.00008 0.00016 0.00013 0.00031 0.00010 0.00026 0.00030 -0.00034 -0.00017 -0.00011 -0.00012 -0.00005 0.00012 -0.00020 0.00026 0.00000 -0.00026 0.00008 0.00009 0.00018 0.00008 -0.00017 0.00013 0.00004 -0.00017 -0.00012 -0.00008 0.00020 -0.00008 -0.00006 0.00014 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00005 0.00023 0.00012 0.00026 -0.00052 -0.00072 -0.00052 -0.00120 -0.00131 -0.00120 0.00010 0.00063 -0.00093 -0.00085 -0.00092 -0.00088 -0.00079 -0.00087 -0.00059 -0.00074 -0.00034 -0.00066 -0.00080 -0.00041 0.00007 0.00056 -0.00011 0.00017 0.00066 -0.00002 0.00046 -0.00009 -0.00003 0.00021 -0.00008 -0.00005 -0.00011 -0.00004 -0.00001 -0.00007 -0.00015 -0.00012 -0.00018 -0.00057 -0.00051 -0.00051 -0.00070 -0.00064 -0.00064 -0.00062 -0.00057 -0.00056 0.00074 0.00054 0.00106 0.00089 0.00070 0.00121 0.00060 0.00041 0.00092 0.00113 0.00075 0.00079 0.00113 0.00074 0.00078 0.00115 0.00077 0.00081 0.00244 0.00247 0.00245 0.00274 0.00277 0.00275 0.00270 0.00273 0.00271 -0.00045 -0.00044 0.00009 0.00010 0.00002 -0.00001 0.00001 -0.00002 -0.00012 0.00006 -0.00010 0.00008 0.00014 -0.00004 -0.00012 -0.00030 3.69163 3.77955 3.58416 2.82139 2.60077 2.82103 2.80119 2.72428 2.56459 2.57914 2.91303 2.10798 2.09041 2.91906 2.09236 2.09613 2.96482 2.08917 2.08487 2.91901 2.09181 2.09824 2.07776 2.07506 2.08317 2.08155 2.88917 2.09254 2.09672 2.08802 2.09017 2.69516 2.65228 2.68274 2.06720 2.66052 2.06963 2.06595 1.54651 2.04771 1.99804 2.00518 1.86355 2.07646 1.96250 1.93554 1.87426 1.91633 1.89741 1.87488 1.95449 1.89448 1.91955 1.92297 1.90915 1.86086 1.90709 1.89172 1.92282 1.90118 1.94791 1.89211 1.96412 1.91619 1.91335 1.89750 1.90819 1.86159 1.85925 1.83510 1.88200 1.95373 1.97629 1.94798 1.85313 1.89470 1.90412 1.94925 1.94533 1.91527 1.98421 1.91513 1.91724 1.90159 1.87667 1.86494 1.85752 1.89332 1.89374 1.96397 1.96339 1.88956 2.09251 2.06576 2.12492 2.10611 2.10004 2.07704 2.08010 2.09440 2.10868 2.14530 2.02109 2.11679 2.06254 2.10957 2.11107 -0.36245 1.71366 -2.48911 -0.12121 1.97690 -2.21970 3.14141 1.02414 -1.02497 -0.01261 3.13032 2.77126 -1.35880 0.68483 -1.34580 0.80733 2.85095 1.33400 -2.87961 -0.81197 -0.90579 1.16378 -3.05176 -1.46886 2.81746 0.59686 0.76676 -1.23011 2.83248 -3.13865 0.00155 0.00005 -3.14138 -3.12137 -0.99457 1.03515 0.99800 3.12480 -1.12866 -1.04846 1.07834 3.10806 3.12059 1.00461 -1.03500 1.01019 -1.10579 3.13779 -1.02999 3.13722 1.09761 0.58609 -1.47623 2.65763 -1.47757 2.74330 0.59397 2.71705 0.65473 -1.49459 -3.13346 -0.99921 1.04610 -1.00685 1.12740 -3.11047 1.01920 -3.12974 -1.08442 1.11201 -3.09968 -0.95967 -1.02970 1.04179 -3.10138 -3.04488 -0.97338 1.16662 -0.00596 3.13826 3.13701 -0.00197 -3.13822 0.00212 0.00076 3.14110 0.00073 3.14145 -3.13959 0.00112 -0.00119 3.14128 3.14023 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.009609 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.512431e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 15 10 11 13 14 6 8 10 14 17 7 19 20 9 21 22 11 23 24 12 25 26 27 28 29 30 13 31 32 33 34 15 16 18 35 18 36 37 1.9534 1.9994 1.897 1.4931 1.3762 1.4929 1.4824 1.4418 1.3572 1.3648 1.5415 1.1155 1.1062 1.5447 1.1072 1.1092 1.5687 1.1056 1.1033 1.5447 1.1069 1.1103 1.0995 1.0981 1.1023 1.1015 1.5289 1.1073 1.1096 1.105 1.106 1.4263 1.4036 1.4196 1.0939 1.4079 1.0952 1.0933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 10 13 6 6 8 14 4 4 4 7 7 19 6 6 6 9 9 21 4 4 4 11 11 23 7 7 7 12 12 25 2 2 2 4 4 27 2 2 2 8 8 29 9 9 9 13 13 31 3 3 3 12 12 33 3 3 5 1 1 14 15 15 18 5 5 18 16 16 17 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 14 8 10 10 17 7 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 4 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 5 15 15 14 16 16 18 35 35 18 36 36 17 37 37 88.6135 117.3267 114.4751 114.8871 106.7747 118.9674 112.4512 110.901 107.3888 109.7876 108.709 107.4242 111.981 108.5393 109.9876 110.182 109.383 106.6225 109.2816 108.3884 110.1652 108.9299 111.6135 108.3932 112.5359 109.7884 109.6299 108.7222 109.3267 106.6609 106.5415 105.1639 107.8351 111.9314 113.2255 111.593 106.1711 108.5433 109.081 111.703 111.4694 109.7433 113.6939 109.7316 109.8427 108.9642 107.51 106.8532 106.443 108.4744 108.498 112.517 112.4891 108.2734 119.8843 118.3567 121.759 120.678 120.3281 118.9937 119.186 120.0037 120.8102 122.9163 115.8009 121.2828 118.1775 120.8698 120.9528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 11 10 10 10 14 14 14 13 13 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 17 17 14 14 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 9 9 9 31 31 31 32 32 32 3 3 5 5 1 1 14 14 15 15 35 35 5 5 36 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 11 11 11 13 13 13 14 14 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 14 14 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 27 28 8 29 30 12 33 34 5 15 7 19 20 7 19 20 11 23 24 11 23 24 2 27 28 2 27 28 3 15 18 36 9 21 22 9 21 22 9 21 22 12 25 26 12 25 26 12 25 26 2 29 30 2 29 30 2 29 30 13 31 32 13 31 32 13 31 32 3 33 34 3 33 34 3 33 34 1 16 1 16 18 35 18 35 17 37 17 37 16 37 16 -20.78 98.1781 -142.6303 -6.915 113.3091 -127.1497 180.0583 58.7538 -58.6575 -0.7284 179.3179 158.835 -77.8049 39.2908 -77.0582 46.3019 163.3976 76.4665 -164.9474 -46.5027 -51.8602 66.7259 -174.8294 -84.1637 161.396 34.2041 43.9224 -70.5178 162.2902 -179.8581 0.094 0.0049 -179.9999 -178.837 -56.9817 59.3162 57.1831 179.0384 -64.6636 -60.0639 61.7913 178.0893 178.8289 57.5891 -59.272 57.9199 -63.3199 179.819 -58.9785 179.7817 62.9206 33.5384 -84.6128 152.2106 -84.7096 157.1391 33.9625 155.6412 37.49 -85.6866 -179.5993 -57.294 59.8919 -57.7527 64.5526 -178.2615 58.3299 -179.3648 -62.1789 63.5736 -177.7403 -55.1255 -59.1544 59.5316 -177.8535 -174.6135 -55.9275 66.6874 -0.3154 179.8343 179.7318 -0.1186 -179.8074 0.1217 0.0434 179.9725 0.0486 179.9882 -179.8799 0.0597 -0.0762 179.9843 179.9288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.12089999999984 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0.50721 0.26384 0.51260 0.28836 0.51473 0.25135 0.51358 0.25835 0.51242 0.23075 0.51489 0.24166 0.51587 0.24584 2.2493 -0.6312 0.6500 2.4250 -123.8638 -120.0940 -127.5436 7.8594 8.5941 -5.0753 -0.0300 3.7398 -3.7098 7.8594 8.5941 -5.0753 366.4545 36.4078 -10.7243 21.3852 -79.6574 4.8013 37.5930 12.8233 -8.0247 23.0247 -14231.8004 -1357.9035 -660.2904 650.8200 763.6041 263.1562 -94.1984 242.7672 -98.6280 -2477.7231 -2509.6176 -335.3405 -161.4590 93.2333 132.4869 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 0 312.12089999999984 AuxInfo=1/0/N:9,7,12,18,16,17,6,8,13,11,10,15,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s1s14;s15;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.919645 0.000000 3.112100 8.560237 0.000000 7.799675 2.778107 6.683887 0.000000 4.227722 10.384434 2.365816 8.829140 0.000000 6.589306 3.456234 5.340879 1.492886 7.422066 0.000000 6.130964 4.576715 4.372920 2.522438 6.475651 1.541514 0.000000 8.310375 2.777989 7.657554 1.482374 9.811172 2.501966 3.834300 0.000000 5.081961 5.647229 2.977436 3.891366 4.977295 2.558329 1.544733 5.031791 0.000000 8.996341 1.999439 7.513808 1.441756 9.521348 2.473650 3.183188 2.347282 4.568183 0.000000 9.091659 1.897009 8.326011 2.488808 10.292855 3.155267 4.625403 1.568741 5.633636 2.722655 0.000000 5.119683 6.905148 2.420563 5.091181 4.241555 3.939737 2.569315 6.355008 1.544709 5.623150 7.061052 0.000000 4.596104 8.082767 1.493056 6.425980 2.741972 5.131417 3.944562 7.592408 2.573293 6.995429 8.181467 1.528917 0.000000 2.948380 9.733914 1.376224 7.963955 1.357158 6.576850 5.706143 8.861428 4.257433 8.807849 9.450274 3.711095 2.451480 0.000000 1.953402 10.418480 2.406813 8.538857 2.431817 7.178679 6.491883 9.260165 5.135467 9.540633 9.889831 4.820635 3.763848 1.426256 0.000000 2.924848 11.675653 3.683273 9.892411 2.821892 8.508292 7.854904 10.574902 6.455802 10.882370 11.136107 6.097798 4.889349 2.438221 1.403583 0.000000 4.721947 11.605806 3.606952 10.101902 1.364823 8.672309 7.797496 11.019839 6.285792 10.823674 11.456367 5.605148 4.106109 2.344948 2.768926 2.425913 0.000000 4.249513 12.243351 4.163321 10.627506 2.435840 9.200949 8.449313 11.413523 6.965682 11.488648 11.887265 6.440635 5.037191 2.787190 2.434883 1.419611 1.407904 0.000000 6.976502 3.048434 5.567541 2.158991 7.424978 1.115493 2.187428 2.930389 2.785789 2.674176 2.999889 4.235305 5.255487 6.708195 7.372641 8.631096 8.634876 9.218729 0.000000 5.876211 4.160004 5.140223 2.107001 7.282878 1.106197 2.166535 2.583038 2.788375 3.372985 3.349796 4.216487 5.246497 6.298182 6.692748 8.006654 8.464517 8.831081 1.790809 0.000000 5.984835 5.208844 4.502504 2.738060 6.747702 2.165089 1.107233 3.982810 2.189141 3.565666 5.079016 2.807994 4.237863 5.866557 6.546751 7.944200 8.066446 8.638301 3.092816 2.493039 0.000000 7.073479 4.397009 4.979297 2.779648 6.900972 2.185304 1.109218 4.231537 2.180340 2.909626 4.885676 2.804675 4.234859 6.305130 7.245206 8.580856 8.248785 9.041284 2.556180 3.089558 1.777357 0.000000 9.124926 3.176851 8.518667 2.110371 10.728828 3.420612 4.565765 1.105559 5.894909 2.629021 2.192826 7.109146 8.428199 9.759677 10.151611 11.487963 11.960064 12.354353 3.934071 3.552595 4.535765 4.846155 0.000000 7.601202 3.747513 7.334762 2.131266 9.519494 2.671698 3.991650 1.103294 4.997056 3.319450 2.225590 6.349805 7.484409 8.473525 8.715052 10.004008 10.671989 10.938863 3.212844 2.274368 4.024426 4.638046 1.791445 0.000000 4.120990 6.092729 2.602097 4.173459 4.756447 2.786480 2.183846 5.075978 1.106904 5.115376 5.735520 2.170026 2.795540 3.806945 4.426559 5.770660 5.982867 6.457440 3.100516 2.558908 2.547467 3.097157 5.981550 4.800746 0.000000 5.598981 5.406554 3.379330 4.193011 4.991176 2.798755 2.184366 5.265550 1.110338 4.672301 5.557672 2.180423 2.810900 4.472347 5.423552 6.637189 6.245643 7.005743 2.563730 3.141983 3.104234 2.533275 6.210924 5.319602 1.778435 0.000000 9.786923 2.521278 8.373327 2.114659 10.436829 3.412664 4.001777 2.699749 5.476660 1.099525 3.212183 6.412911 7.850515 9.698844 10.415947 11.780357 11.756879 12.417742 3.748825 4.210152 4.152613 3.669777 2.507071 3.719303 6.015707 5.682476 0.000000 8.923442 2.558997 7.093276 2.129111 8.979265 2.618601 2.853761 3.326167 4.142084 1.098089 3.617132 5.020388 6.386208 8.387661 9.256767 10.583650 10.299985 11.074415 2.686127 3.685467 3.383614 2.237642 3.697633 4.194430 4.890000 4.171010 1.817529 0.000000 8.550142 2.478674 7.886435 2.969551 9.739971 3.110490 4.630787 2.225990 5.363629 3.402545 1.102330 6.869284 7.829990 8.913082 9.298077 10.481778 10.837794 11.220476 2.718356 3.117284 5.209375 5.020718 3.093354 2.472154 5.350250 5.161788 4.103754 4.111141 0.000000 9.964002 2.485577 9.370049 3.406575 11.347090 4.219109 5.683057 2.222411 6.718338 3.531372 1.101492 8.144253 9.269299 10.477820 10.854908 12.085561 12.491003 12.876329 4.097563 4.323320 6.059303 5.930131 2.407827 2.756978 6.775779 6.652517 3.755326 4.498274 1.802429 0.000000 4.942000 7.343272 2.636660 5.205103 4.636390 4.225624 2.796072 6.451243 2.183381 5.850838 7.371810 1.107289 2.159633 3.944732 4.888917 6.207338 5.965074 6.680025 4.768864 4.397199 2.578670 3.126183 7.095595 6.376621 2.533120 3.097419 6.510964 5.340146 7.277566 8.417396 0.000000 6.210351 6.809679 3.377937 5.248553 4.838978 4.254105 2.819234 6.627043 2.186516 5.498396 7.256939 1.109573 2.142328 4.557813 5.778851 6.989155 6.190515 7.175984 4.454358 4.775694 3.155461 2.598528 7.318974 6.798045 3.091705 2.530816 6.238138 4.721601 7.157709 8.342012 1.780349 0.000000 5.106765 8.973968 2.120315 7.286813 2.667615 6.075127 4.767534 8.517840 3.542240 7.783905 9.162992 2.202834 1.104966 2.718340 4.067382 5.038832 3.949453 4.999075 6.245742 6.239615 4.936914 4.921282 9.296904 8.439673 3.823815 3.819818 8.574222 7.103863 8.865385 10.253182 2.529714 2.485309 0.000000 5.092326 7.968471 2.121393 6.655426 2.676753 5.290123 4.278855 7.783032 2.830363 7.120126 8.164664 2.203287 1.106006 2.718485 4.061145 5.034617 3.956378 5.000417 5.177915 5.460488 4.811601 4.487171 8.689713 7.725514 3.120152 2.615765 8.054101 6.469158 7.720208 9.256080 3.102274 2.555983 1.791810 0.000000 3.028464 12.307517 4.571133 10.473779 3.915785 9.124084 8.574952 11.043924 7.240541 11.545999 11.624184 6.988324 5.873569 3.434692 2.168477 1.093922 3.427763 2.191525 9.282230 8.517394 8.607316 9.374502 11.941395 10.385319 6.452491 7.461520 12.427787 11.327662 10.945355 12.524138 7.024339 7.932311 6.060289 6.053434 0.000000 5.815590 12.178940 4.453561 10.817466 2.088868 9.388274 8.470773 11.790363 6.957692 11.436531 12.161621 6.193962 4.665212 3.311735 3.863201 3.433773 1.095199 2.187005 9.279748 9.270128 8.799572 8.812882 12.737410 11.509370 6.782631 6.818780 12.377577 10.837723 11.543232 13.210704 6.627348 6.624636 4.366477 4.377267 4.358011 0.000000 5.116442 13.257627 5.256251 11.691142 3.419698 10.256276 9.532095 12.448276 8.041254 12.552614 12.886602 7.517717 6.092105 3.880042 3.432805 2.191609 2.181912 1.093262 10.243179 9.868192 9.729861 10.118607 13.399763 11.953501 7.527011 8.041350 13.492042 12.137609 12.185505 13.862654 7.760693 8.224445 5.999946 6.001653 2.540854 2.538899 0.000000 0.5585792 0.0867086 0.0793716 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11175 NPrTT= 54704 LenC2= 9122 LenP2D= 28371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.51D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 214 214 214 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1101.62000333377 -1101.68618554495 -0.066182211178 -1101.87887744337 -0.192691898420 -1101.87519088351 0.003686559860 -1101.90139359351 -0.026202709999 -1101.90502181878 -0.003628225274 -1101.90514554845 -0.000123729666 -1101.90518605032 -0.000040501870 -1101.90518827987 -0.000002229554 -1101.90518841861 -0.000000138742 -1101.90518844788 -0.000000029263 -1101.90518845007 -0.000000002198 -1101.90518845026 -0.000000000187 -1101.90518845028 -0.000000000019 -1101.90518845 14 1.089018087474e+03 -5.186900528361e+03 1.692120622102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950378. IVT= 175935 IEndB= 175935 NGot= 939524096 MDV= 604499781 LenX= 604499781 LenY= 604447811 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.84960836e-01 -2.48318503e-01 2.55725863e-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 35 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010986145 -0.017115104 -0.011413351 -0.026538179 0.031400438 0.024817006 -0.007474499 -0.002225462 -0.002218552 0.007466886 -0.004309250 0.013203255 -0.004973474 -0.005950560 -0.004462161 -0.001161342 -0.001331940 -0.010563487 0.001515943 -0.004537226 0.003909318 0.003612015 -0.011976941 -0.023577102 0.001433443 -0.000736051 -0.001853602 0.007358944 -0.007499150 -0.025847838 -0.002143661 -0.014621710 0.012631247 -0.002214788 0.006756089 -0.001974496 0.000346660 -0.002881763 -0.009640684 0.011960427 0.003723070 0.007217644 0.004965004 0.013384838 0.007177043 0.005498176 -0.009897391 -0.001406902 0.000775102 0.006775612 0.002943938 0.008353078 0.004445538 0.005328933 -0.001807711 0.002667348 0.001492874 -0.002043535 0.002766632 -0.003105555 -0.000690733 -0.001373507 0.002645596 -0.000245533 0.002020405 0.001415945 -0.000214781 0.002227956 0.005216134 -0.000098588 0.004486594 -0.001931145 -0.000684915 0.000444360 -0.001380678 -0.000485674 0.002174220 0.000908258 0.001806416 0.000178938 0.003526820 0.001384484 -0.005259293 0.000637498 0.001788182 0.000252119 -0.000553635 0.000730059 -0.000721878 -0.002005358 0.001280403 0.002600061 0.003681574 -0.001761460 0.000976523 0.001993602 0.000120532 0.002481893 0.001772665 -0.001177558 0.003529700 0.000570421 -0.000326833 -0.001151296 -0.000546982 0.000118623 -0.001535037 -0.000520094 0.004515030 -0.000168773 0.001911848 0.031400438 0.007620467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1101.92011758274 -1101.92014859811 -0.000031015366 -1101.92014812509 0.000000473020 -1101.92014903011 -0.000000905022 -1101.92014904717 -0.000000017058 -1101.92014905505 -0.000000007888 -1101.92014905540 -0.000000000345 -1101.92014905545 -0.000000000053 -1101.92014905545 0.000000000005 -1101.92014906 9 1.088475522768e+03 -5.167507341979e+03 1.682743275186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950378. IVT= 175935 IEndB= 175935 NGot= 939524096 MDV= 604499781 LenX= 604499781 LenY= 604447811 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 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 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-0.01388 -0.25744 -0.03938 -0.09343 -0.04530 -0.01410 -0.05428 -0.02542 -0.01632 -0.01721 0.01084 -0.00228 0.00115 0.00327 0.05025 0.02947 -0.02597 -0.03892 -0.00071 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21457 0.78924 1.25587 1.09189 1.30777 0.43512 0.31289 0.50680 0.02347 0.01998 0.02122 0.74106 1.22733 0.97793 1.00908 1.06788 0.87516 1.80831 1.78982 1.79632 0.21013 0.21299 0.21215 0.81674 0.57982 0.66024 0.88348 0.42054 0.60065 1.13234 0.85932 0.94684 0.90403 1.06596 1.10773 1.25702 0.25587 0.28995 0.43829 1.15942 0.83087 0.83835 0.71904 0.91632 0.90842 1.18490 0.03862 0.02024 0.41413 1.15968 0.83041 0.88295 0.72943 0.96337 1.10241 0.88274 0.02250 0.23086 0.24824 1.17435 0.81417 0.73157 0.63770 0.78904 0.93459 0.90085 0.01300 0.17856 0.15990 1.17430 0.81418 0.72451 0.61699 0.86218 0.90020 0.89585 0.07842 0.14516 0.15995 1.17438 0.81417 0.73673 0.60911 0.90193 0.84750 0.86834 0.17832 0.13203 0.11006 1.17428 0.81427 0.72269 0.62239 0.86114 0.91361 0.88574 0.05797 0.16749 0.13496 1.17445 0.81411 0.72982 0.77518 0.88871 0.88046 0.81711 0.24025 0.14159 0.19927 1.17438 0.81423 0.71957 0.76366 0.93112 0.80365 0.89094 0.29035 0.15389 0.16199 1.17427 0.81418 0.72385 0.63222 0.85632 0.90837 0.90302 0.05009 0.17395 0.17317 1.17445 0.81410 0.74904 0.63089 0.89422 0.70665 0.97052 0.08810 0.05901 0.19694 1.17438 0.81409 0.78139 0.22773 0.80940 0.91012 0.81738 0.02596 0.01063 0.15033 1.17447 0.81399 0.73869 0.72628 0.89090 0.81119 0.84363 0.06345 0.03926 0.23513 1.17443 0.81412 0.76257 0.48718 0.88370 0.94938 0.76928 -0.01624 0.11125 0.16494 1.17442 0.81424 0.76911 0.48418 0.84991 0.95527 0.77765 0.12764 0.16160 0.20544 1.17438 0.81420 0.75470 0.51124 0.92061 0.89655 0.80411 0.17353 -0.07582 0.23166 0.51081 0.27826 0.51620 0.27202 0.51194 0.27339 0.51460 0.29991 0.51490 0.25251 0.51508 0.24346 0.51179 0.25971 0.51314 0.29870 0.51392 0.20399 0.51418 0.23485 0.51278 0.22874 0.51010 0.22827 0.51123 0.26928 0.51070 0.29304 0.51333 0.25216 0.51228 0.26429 0.51105 0.22972 0.51538 0.23909 0.51235 0.24985 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 Br S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.021185 0.110373 -0.257345 -0.030302 -0.052591 -0.333733 -0.371745 -0.372582 -0.354528 -0.660956 -0.703794 -0.409452 -0.283910 0.278594 -0.336984 -0.100597 -0.319460 -0.205144 0.210935 0.211783 0.214670 0.185488 0.232593 0.241451 0.228495 0.188156 0.282089 0.250970 0.258472 0.261633 0.219488 0.196265 0.234503 0.223428 0.259223 0.245530 0.237801 0.00000 1.11450812e+00 -1.53655516e-01 -1.00174051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8328 -0.3906 -0.2546 2.8709 -122.4446 -119.1060 -129.9820 8.6225 14.4378 -5.0149 1.3996 4.7382 -6.1378 8.6225 14.4378 -5.0149 380.7568 51.6960 -58.6866 18.5271 -63.4875 -35.1834 54.7476 16.6537 -19.7629 18.2649 -13760.2686 -1508.2318 -681.9763 591.3461 979.3306 251.4393 -13.2156 210.1638 -26.3377 -2418.5446 -2550.0460 -370.2313 -144.2294 84.7182 131.4415 0 -1101.9201491 6.447E-9 3.369E-5 1.0405663,3.5227297,-4.5632961,6.4106136,10.7341198,-3.7284304 C01 [X(C13H19Br1N2O1S1)] 1.1145081 -0.1536555 -0.1001741 @ -0.000014342 -0.000024593 -0.000015692 -0.000030676 -0.000068441 0.000077048 -0.000076792 -0.000006491 -0.000056973 0.000002810 0.000024890 0.000039635 0.000023489 -0.000062556 -0.000002675 -0.000018598 0.000010713 0.000010996 -0.000004265 -0.000006874 0.000003650 0.000054240 -0.000008965 -0.000126757 0.000007104 0.000015787 -0.000003054 0.000091094 -0.000001771 -0.000130158 -0.000056676 0.000073244 0.000087564 -0.000010539 0.000022683 0.000024274 -0.000004191 -0.000012685 -0.000007246 0.000020888 -0.000006840 0.000036552 0.000073441 0.000104725 0.000032527 -0.000031860 -0.000059888 -0.000029608 0.000001204 -0.000008979 -0.000014347 -0.000003505 0.000032364 0.000016862 -0.000002578 -0.000006284 0.000005612 -0.000011242 -0.000001959 -0.000000259 0.000010859 0.000017822 -0.000005995 -0.000003101 -0.000002952 0.000001075 -0.000015995 0.000028461 -0.000000424 -0.000005398 0.000022212 0.000019750 0.000009276 -0.000007699 0.000000751 -0.000010901 0.000000777 0.000002209 -0.000019707 -0.000007846 0.000019122 -0.000000824 -0.000007385 0.000013750 0.000015499 -0.000002031 -0.000004538 0.000004514 -0.000005205 -0.000013671 0.000003227 -0.000012289 -0.000016800 0.000005177 -0.000022606 -0.000012794 0.000004993 -0.000000049 0.000032376 0.000013038 0.000010698 0.000024077 -0.000014951 -0.000002274 -0.000009086 0.000000819 -0.000007730 0.000008404 -0.000005532 -0.000009983 -0.000006157 312.12089999999984 AuxInfo=1/0/N:9,7,12,18,16,17,6,8,13,11,10,15,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s1s14;s15;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000218857 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19BrN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.12089999999984 0 1 AuxInfo=1/0/N:9,7,12,18,16,17,6,8,13,11,10,15,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s1s14;s15;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20872.inp" -scrdir="/scratch/" chk=000218857-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 000218857 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 79 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 2 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 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 (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| 0.000348 0.000073 0.070548 0.028336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.706356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.3684214475 227 515 227 71 71 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 37 37 37 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 0 312.12089999999984 AuxInfo=1/0/N:9,7,12,18,16,17,6,8,13,11,10,15,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s1s14;s15;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.919645 0.000000 3.112100 8.560237 0.000000 7.799675 2.778107 6.683888 0.000000 4.227722 10.384434 2.365816 8.829141 0.000000 6.589306 3.456234 5.340880 1.492885 7.422066 0.000000 6.130965 4.576715 4.372920 2.522438 6.475651 1.541514 0.000000 8.310376 2.777989 7.657554 1.482374 9.811172 2.501966 3.834299 0.000000 5.081962 5.647229 2.977436 3.891365 4.977296 2.558329 1.544733 5.031791 0.000000 8.996342 1.999438 7.513808 1.441756 9.521348 2.473649 3.183188 2.347282 4.568183 0.000000 9.091660 1.897009 8.326011 2.488808 10.292855 3.155266 4.625403 1.568741 5.633636 2.722654 0.000000 5.119683 6.905149 2.420563 5.091181 4.241555 3.939738 2.569315 6.355008 1.544709 5.623150 7.061052 0.000000 4.596105 8.082767 1.493057 6.425981 2.741971 5.131417 3.944563 7.592408 2.573294 6.995430 8.181467 1.528918 0.000000 2.948379 9.733914 1.376223 7.963955 1.357158 6.576850 5.706143 8.861428 4.257433 8.807848 9.450274 3.711096 2.451480 0.000000 1.953401 10.418480 2.406813 8.538858 2.431818 7.178679 6.491884 9.260165 5.135468 9.540633 9.889831 4.820636 3.763848 1.426256 0.000000 2.924848 11.675654 3.683273 9.892411 2.821892 8.508292 7.854904 10.574902 6.455802 10.882370 11.136108 6.097798 4.889349 2.438221 1.403583 0.000000 4.721946 11.605806 3.606952 10.101902 1.364823 8.672309 7.797496 11.019838 6.285792 10.823674 11.456366 5.605148 4.106108 2.344948 2.768926 2.425913 0.000000 4.249513 12.243351 4.163320 10.627505 2.435840 9.200949 8.449313 11.413522 6.965682 11.488648 11.887264 6.440635 5.037191 2.787190 2.434883 1.419611 1.407903 0.000000 6.976502 3.048434 5.567541 2.158991 7.424978 1.115494 2.187429 2.930389 2.785789 2.674175 2.999889 4.235305 5.255488 6.708195 7.372642 8.631096 8.634876 9.218728 0.000000 5.876211 4.160004 5.140223 2.107000 7.282878 1.106197 2.166535 2.583037 2.788375 3.372985 3.349796 4.216487 5.246497 6.298182 6.692749 8.006654 8.464516 8.831080 1.790809 0.000000 5.984835 5.208845 4.502503 2.738060 6.747702 2.165089 1.107233 3.982810 2.189140 3.565667 5.079016 2.807994 4.237863 5.866556 6.546751 7.944200 8.066445 8.638301 3.092817 2.493039 0.000000 7.073479 4.397010 4.979297 2.779648 6.900972 2.185304 1.109217 4.231537 2.180340 2.909627 4.885676 2.804674 4.234860 6.305130 7.245206 8.580856 8.248785 9.041283 2.556181 3.089557 1.777357 0.000000 9.124926 3.176851 8.518667 2.110371 10.728828 3.420612 4.565766 1.105559 5.894909 2.629021 2.192826 7.109146 8.428199 9.759676 10.151611 11.487963 11.960064 12.354353 3.934071 3.552595 4.535766 4.846156 0.000000 7.601203 3.747513 7.334762 2.131265 9.519494 2.671698 3.991650 1.103293 4.997056 3.319449 2.225590 6.349805 7.484410 8.473525 8.715053 10.004009 10.671989 10.938863 3.212845 2.274368 4.024426 4.638046 1.791444 0.000000 4.120990 6.092729 2.602097 4.173459 4.756447 2.786480 2.183846 5.075978 1.106904 5.115376 5.735519 2.170026 2.795541 3.806945 4.426560 5.770661 5.982867 6.457440 3.100516 2.558908 2.547466 3.097157 5.981550 4.800746 0.000000 5.598981 5.406554 3.379331 4.193011 4.991176 2.798755 2.184366 5.265550 1.110338 4.672300 5.557671 2.180423 2.810901 4.472347 5.423552 6.637189 6.245643 7.005743 2.563730 3.141982 3.104234 2.533275 6.210924 5.319602 1.778435 0.000000 9.786923 2.521278 8.373327 2.114659 10.436829 3.412664 4.001777 2.699749 5.476660 1.099525 3.212183 6.412910 7.850515 9.698843 10.415947 11.780357 11.756879 12.417741 3.748825 4.210151 4.152614 3.669777 2.507071 3.719302 6.015706 5.682475 0.000000 8.923442 2.558997 7.093275 2.129111 8.979264 2.618601 2.853760 3.326166 4.142083 1.098089 3.617132 5.020387 6.386208 8.387660 9.256767 10.583649 10.299984 11.074414 2.686127 3.685466 3.383613 2.237642 3.697633 4.194429 4.889999 4.171009 1.817529 0.000000 8.550142 2.478674 7.886435 2.969550 9.739970 3.110490 4.630787 2.225989 5.363629 3.402544 1.102330 6.869283 7.829990 8.913082 9.298077 10.481777 10.837794 11.220475 2.718356 3.117284 5.209374 5.020717 3.093353 2.472154 5.350249 5.161787 4.103754 4.111141 0.000000 9.964003 2.485576 9.370049 3.406575 11.347090 4.219110 5.683057 2.222411 6.718339 3.531371 1.101493 8.144254 9.269300 10.477820 10.854909 12.085562 12.491003 12.876329 4.097563 4.323320 6.059304 5.930131 2.407826 2.756978 6.775780 6.652517 3.755326 4.498275 1.802430 0.000000 4.942000 7.343272 2.636660 5.205103 4.636390 4.225624 2.796072 6.451243 2.183380 5.850838 7.371809 1.107289 2.159634 3.944731 4.888917 6.207338 5.965074 6.680024 4.768864 4.397198 2.578670 3.126183 7.095595 6.376620 2.533120 3.097419 6.510964 5.340146 7.277566 8.417396 0.000000 6.210351 6.809679 3.377937 5.248553 4.838978 4.254105 2.819234 6.627042 2.186515 5.498396 7.256938 1.109572 2.142328 4.557813 5.778851 6.989155 6.190515 7.175983 4.454358 4.775694 3.155460 2.598528 7.318974 6.798045 3.091705 2.530815 6.238138 4.721600 7.157709 8.342012 1.780349 0.000000 5.106765 8.973968 2.120315 7.286812 2.667616 6.075127 4.767533 8.517839 3.542240 7.783904 9.162992 2.202834 1.104966 2.718341 4.067382 5.038832 3.949454 4.999075 6.245742 6.239614 4.936913 4.921281 9.296904 8.439673 3.823815 3.819818 8.574221 7.103862 8.865384 10.253181 2.529713 2.485308 0.000000 5.092326 7.968471 2.121393 6.655426 2.676753 5.290124 4.278856 7.783033 2.830363 7.120126 8.164664 2.203287 1.106005 2.718485 4.061146 5.034618 3.956377 5.000417 5.177915 5.460488 4.811601 4.487171 8.689714 7.725515 3.120152 2.615766 8.054101 6.469158 7.720208 9.256081 3.102273 2.555983 1.791809 0.000000 3.028464 12.307517 4.571133 10.473779 3.915785 9.124084 8.574953 11.043923 7.240541 11.545999 11.624184 6.988324 5.873568 3.434691 2.168477 1.093922 3.427763 2.191525 9.282230 8.517394 8.607315 9.374502 11.941395 10.385320 6.452491 7.461520 12.427787 11.327662 10.945355 12.524138 7.024339 7.932310 6.060289 6.053434 0.000000 5.815590 12.178940 4.453561 10.817466 2.088868 9.388274 8.470773 11.790363 6.957693 11.436531 12.161621 6.193962 4.665212 3.311735 3.863201 3.433773 1.095199 2.187005 9.279748 9.270128 8.799572 8.812881 12.737410 11.509370 6.782632 6.818780 12.377577 10.837723 11.543232 13.210705 6.627348 6.624636 4.366478 4.377266 4.358011 0.000000 5.116441 13.257627 5.256251 11.691142 3.419697 10.256276 9.532095 12.448275 8.041254 12.552614 12.886602 7.517717 6.092105 3.880042 3.432805 2.191608 2.181912 1.093262 10.243179 9.868191 9.729861 10.118607 13.399763 11.953501 7.527011 8.041350 13.492041 12.137608 12.185504 13.862654 7.760693 8.224444 5.999946 6.001652 2.540853 2.538899 0.000000 C13H19BrN2OS 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 0 312.12089999999984 AuxInfo=1/0/N:9,7,12,18,16,17,6,8,13,11,10,15,14,1,5,4,3,2/CRV:4.3,5.3,6.3,12.3,13.3,15.2/rA:37BrSONN2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s2s4;s2s8;s9;s3s12;s3s5;s1s14;s15;s5;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5585792 0.0867086 0.0793716 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= 11175 NPrTT= 54704 LenC2= 9122 LenP2D= 28371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 1.51D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1101.64677257677 -1101.69695906326 -0.050186486495 -1101.88486075585 -0.187901692588 -1101.88804599475 -0.003185238906 -1101.91800062466 -0.029954629902 -1101.91987240536 -0.001871780707 -1101.92004736713 -0.000174961771 -1101.92007813111 -0.000030763974 -1101.92008035266 -0.000002221555 -1101.92008059123 -0.000000238570 -1101.92008063362 -0.000000042388 -1101.92008063581 -0.000000002185 -1101.92008063600 -0.000000000196 -1101.92008063603 -0.000000000031 -1101.92008063604 -0.000000000002 -1101.92008064 15 1.088475932529e+03 -5.167508253937e+03 1.682743819324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950754. IVT= 176311 IEndB= 176311 NGot= 939524096 MDV= 604499405 LenX= 604499405 LenY= 604447435 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523495 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340785535. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 112 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.37D+02 7.84D+00. AX will form 112 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.09D+02 1.96D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 8.48D-01 1.36D-01. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.88D-04 1.90D-03. 68 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.51D-08 1.98D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.80D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 7.65D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.522 11.070 200.079 -17.308 -5.335 135.263 350.979 11.950 388.115 -38.282 -25.307 242.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2424.500S 2017-11-28T18:33:22.000+01:00 -88.05271 -18.80325 -14.01499 -14.01025 -10.01091 -9.97369 -9.95349 -9.95257 -9.94164 -9.94124 -9.93392 -9.92712 -9.92316 -9.91752 -9.90133 -9.89339 -9.89282 -7.65306 -5.67616 -5.67238 -5.66203 -0.99071 -0.87762 -0.86477 -0.78110 -0.73825 -0.72880 -0.70917 -0.69022 -0.67187 -0.65817 -0.62493 -0.59007 -0.57695 -0.55543 -0.53144 -0.52364 -0.51259 -0.49330 -0.46659 -0.44838 -0.44514 -0.43307 -0.42690 -0.41703 -0.40524 -0.39890 -0.38628 -0.38233 -0.37284 -0.36701 -0.35737 -0.35291 -0.34661 -0.33263 -0.33167 -0.31548 -0.30925 -0.30306 -0.30104 -0.29878 -0.29287 -0.28468 -0.28015 -0.27110 -0.25723 -0.24934 -0.22818 -0.21252 -0.18406 -0.17256 -0.07304 -0.05262 -0.05173 -0.00284 0.02986 0.03775 0.04621 0.04823 0.05727 0.07581 0.07600 0.08894 0.09103 0.10315 0.10962 0.11189 0.11858 0.12312 0.12709 0.13282 0.13728 0.14095 0.15027 0.15308 0.15985 0.16676 0.16884 0.17317 0.18310 0.18730 0.19471 0.20479 0.20894 0.21425 0.21793 0.22112 0.22797 0.23229 0.23393 0.24178 0.24542 0.25352 0.25676 0.26829 0.27384 0.28271 0.28481 0.30213 0.31071 0.31353 0.32339 0.32606 0.33275 0.33400 0.33914 0.34426 0.34869 0.35855 0.36138 0.36787 0.37316 0.38451 0.38708 0.39125 0.39222 0.39787 0.41164 0.42259 0.42803 0.43003 0.44072 0.45186 0.46139 0.46478 0.47145 0.47638 0.49017 0.49425 0.50335 0.52728 0.54165 0.55263 0.57230 0.58176 0.59348 0.61338 0.63120 0.63245 0.63952 0.65070 0.68603 0.71050 0.72234 0.78088 0.80053 0.81784 0.82951 0.85246 0.85777 0.87819 0.88465 0.89326 0.90491 0.92554 0.93146 0.94746 0.96807 0.97233 0.99288 1.01858 1.02701 1.03008 1.04714 1.07714 1.08397 1.09497 1.10829 1.12480 1.13444 1.14602 1.15618 1.17507 1.19746 1.21910 1.23600 1.26175 1.28239 1.33752 1.36045 1.36955 1.43686 1.46163 1.53012 1.80029 5.16414 5.18132 5.20961 7.38276 7.69530 22.27914 22.45904 22.47001 22.51439 22.54245 22.56027 22.57335 22.61472 22.61900 22.62288 22.66902 22.68267 22.70963 31.51202 31.51323 41.55598 191.61443 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 Br S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.021351 0.110354 -0.257351 -0.030187 -0.052607 -0.334011 -0.371644 -0.372500 -0.354476 -0.660784 -0.703811 -0.409516 -0.283894 0.278647 -0.337119 -0.100661 -0.319432 -0.205165 0.210956 0.211830 0.214661 0.185466 0.232567 0.241435 0.228472 0.188153 0.282030 0.250927 0.258448 0.261609 0.219501 0.196268 0.234499 0.223418 0.259243 0.245513 0.237811 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 Br S O N N C C C C C C C C C C C C C 0.021351 0.110354 -0.257351 -0.030187 -0.052607 0.088775 0.028484 0.101501 0.062149 -0.127827 -0.183754 0.006253 0.174024 0.278647 -0.337119 0.158582 -0.073920 0.032646 0.00000 -1.12660477e+00 6.26823662e-02 -4.98055127e-02 2.30521889e+02 1.10695834e+01 2.00079460e+02 -1.73081272e+01 -5.33472857e+00 1.35263196e+02 -25.1276 -6.9607 -4.0238 -0.0012 -0.0012 -0.0005 6.1305 13.3132 17.5796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.8695 12.9142 16.9619 38.5811 67.1180 80.3548 94.2701 114.0425 117.4353 135.4852 141.0136 160.0386 203.6958 236.4929 265.4480 279.0592 305.0994 327.1849 395.6643 423.7704 448.8750 459.8337 469.5263 485.7470 522.0719 548.1130 599.9890 630.4893 663.4230 666.1036 733.6731 744.0574 763.8863 792.7672 801.0958 820.1136 865.0978 885.4024 898.4588 905.6160 908.4869 924.0482 943.0918 963.6399 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