Gaussian 09 GINC-KIMIK2023 CBGUSER 000280822 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 333.01046099999985 0 1 AuxInfo=1/0/N:17,18,14,10,11,12,13,15,16,9,8,19,1,7,6,3,4,5,2/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,19.4/rA:36BrP4OOOO1N2C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;;s7s8;s3;s4;s8;s8;s9;s12;s13;s10;s11;s1s15s16;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28653.inp" -scrdir="/scratch/" chk=000280822.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 000280822 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 79 31 16 16 16 16 14 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 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 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 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 1 2 2 2 2 3 4 5 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 3 4 5 6 10 11 7 9 9 12 13 14 17 20 21 18 22 23 15 24 16 25 26 27 28 19 29 19 30 31 32 33 34 35 36 1.9116 1.627 1.652 1.7027 1.463 1.4657 1.4524 1.3949 1.3045 1.4882 1.4043 1.404 1.4947 1.5164 1.1082 1.1065 1.5163 1.1059 1.1103 1.397 1.09 1.398 1.0924 1.1038 1.1004 1.0981 1.3972 1.0911 1.3961 1.0913 1.0949 1.099 1.0998 1.0959 1.0983 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 5 9 9 12 7 7 8 3 3 3 17 17 20 4 4 4 18 18 22 8 8 15 8 8 16 9 9 9 26 26 27 12 12 19 13 13 19 10 10 10 31 31 32 11 11 11 34 34 35 1 1 15 2 2 2 2 2 2 3 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 4 5 6 5 6 6 10 11 7 9 12 13 13 8 14 14 17 20 21 20 21 21 18 22 23 22 23 23 15 24 24 16 25 25 26 27 28 27 28 28 19 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 16 16 100.6585 105.9278 116.2442 91.9746 118.902 119.2096 116.3112 117.6548 100.548 114.2675 119.741 120.2566 120.0023 116.3404 125.7748 117.8845 103.1046 108.6203 109.3703 112.3625 112.339 110.6949 111.8336 109.7224 100.5862 112.7353 111.9962 109.2974 120.1107 120.2634 119.624 120.1309 119.9988 119.8662 111.3069 111.0534 112.1991 106.4899 107.6878 107.8458 119.101 120.0471 120.8516 119.0671 119.9861 120.9459 111.6937 111.1251 110.9251 108.4402 108.2805 106.1659 111.3064 111.6284 112.422 107.5688 106.985 106.6324 119.1617 119.2554 121.5829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 5 5 12 12 13 13 9 9 13 13 9 9 12 12 7 7 7 8 8 8 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 8 8 24 24 8 8 25 25 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 7 7 8 8 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-0.0435 -179.8312 179.445 -0.3426 0.2453 179.8977 -179.0144 0.638 179.5799 -0.4744 -0.6343 179.3115 -179.6809 0.3734 0.6701 -179.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11476 NPrTT= 56714 LenC2= 10027 LenP2D= 30787. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 7.93D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00089 0.00227 0.00407 0.00479 0.00542 0.00673 0.00843 0.00848 0.01579 0.01850 0.01995 0.02067 0.02107 0.02114 0.02123 0.02128 0.02133 0.02146 0.02246 0.04543 0.05218 0.05523 0.05587 0.05632 0.05712 0.05743 0.05810 0.05964 0.07239 0.07489 0.11038 0.11478 0.11816 0.13025 0.13336 0.13893 0.14057 0.15566 0.15854 0.15937 0.15978 0.15997 0.16003 0.16012 0.16028 0.16042 0.16111 0.16155 0.16214 0.16399 0.17780 0.18595 0.19919 0.20831 0.22044 0.22265 0.23046 0.23246 0.23947 0.24333 0.24678 0.25007 0.25231 0.26217 0.29636 0.30842 0.30981 0.32401 0.32600 0.32860 0.33025 0.33103 0.33272 0.33320 0.33677 0.33692 0.33766 0.33862 0.33934 0.34096 0.34256 0.34414 0.34620 0.34674 0.34737 0.34853 0.35506 0.36037 0.37442 0.39088 0.41763 0.42129 0.42414 0.44688 0.45541 0.45863 0.46146 0.46701 0.53055 0.62238 0.78371 RFO step: Lambda=-2.66523852D-09. 1 2 0.00034324 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.70713 3.24105 3.26175 3.34535 2.98734 2.83269 2.83067 2.81140 2.49897 2.81963 2.68401 2.69317 2.85839 2.88187 2.09065 2.08825 2.89111 2.08938 2.08267 2.66874 2.06774 2.65900 2.06703 2.07684 2.08759 2.08985 2.66166 2.06644 2.67023 2.06657 2.09006 2.08419 2.08423 2.09059 2.08562 2.08668 1.85484 1.85336 1.97765 1.62961 2.03316 2.07484 2.09924 2.05270 1.90475 1.92947 2.10352 2.11211 2.06755 2.00368 2.17634 2.10316 1.84456 1.90578 1.88718 1.95605 1.95486 1.91258 1.94871 1.90290 1.79107 1.94461 1.95725 1.91300 2.11386 2.10265 2.06667 2.11194 2.07725 2.09398 1.92769 1.92804 1.93020 1.90405 1.89377 1.87899 2.07686 2.10159 2.10473 2.07914 2.10105 2.10298 1.91581 1.92941 1.93413 1.89388 1.89593 1.89383 1.91364 1.93556 1.93894 1.88968 1.88356 1.90104 2.08329 2.08289 2.11700 0.99574 -0.72413 -3.03280 1.97726 -2.42187 -0.24468 -0.99797 -2.88334 1.25531 -2.95161 -0.84439 1.23551 -1.38285 0.77332 2.80080 -2.99057 -3.13424 0.00631 3.03567 -0.10492 -0.10956 3.03303 -3.13966 -0.00056 0.00548 -3.13860 3.14023 -0.00830 -0.00493 3.12972 0.07676 2.18485 -2.01989 -3.06594 -0.95784 1.12060 -3.11647 -1.02785 1.07256 1.09257 -3.10199 -1.00158 -1.06537 1.02326 3.12367 -3.04599 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-0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00025 -0.00021 -0.00026 -0.00002 -0.00009 -0.00004 -0.00001 -0.00006 -0.00001 0.00026 0.00028 0.00027 -0.00024 -0.00027 -0.00024 -0.00022 -0.00002 -0.00002 0.00010 0.00010 0.00008 0.00008 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00008 -0.00012 -0.00006 -0.00008 -0.00011 -0.00006 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00005 0.00003 0.00004 -0.00019 -0.00016 -0.00013 -0.00019 -0.00015 -0.00013 -0.00019 -0.00015 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 3.70713 3.24106 3.26172 3.34532 2.98735 2.83273 2.83065 2.81130 2.49898 2.81962 2.68400 2.69317 2.85839 2.88187 2.09065 2.08825 2.89110 2.08937 2.08266 2.66874 2.06775 2.65899 2.06703 2.07686 2.08759 2.08985 2.66166 2.06644 2.67023 2.06657 2.09006 2.08419 2.08423 2.09059 2.08561 2.08669 1.85490 1.85330 1.97765 1.62958 2.03311 2.07491 2.09921 2.05273 1.90489 1.92946 2.10351 2.11212 2.06755 2.00368 2.17633 2.10318 1.84457 1.90578 1.88715 1.95607 1.95487 1.91259 1.94870 1.90292 1.79107 1.94459 1.95725 1.91301 2.11386 2.10264 2.06668 2.11193 2.07725 2.09398 1.92767 1.92806 1.93022 1.90402 1.89375 1.87902 2.07686 2.10159 2.10474 2.07915 2.10106 2.10297 1.91581 1.92940 1.93413 1.89387 1.89594 1.89383 1.91364 1.93560 1.93893 1.88969 1.88352 1.90105 2.08330 2.08289 2.11700 0.99550 -0.72434 -3.03306 1.97724 -2.42196 -0.24472 -0.99798 -2.88340 1.25531 -2.95135 -0.84412 1.23577 -1.38309 0.77306 2.80055 -2.99079 -3.13427 0.00628 3.03578 -0.10482 -0.10948 3.03311 -3.13966 -0.00056 0.00550 -3.13859 3.14023 -0.00829 -0.00495 3.12972 0.07667 2.18474 -2.01995 -3.06602 -0.95795 1.12055 -3.11639 -1.02778 1.07264 1.09264 -3.10193 -1.00152 -1.06532 1.02329 3.12371 -3.04618 -0.96025 1.15664 1.10463 -3.09263 -0.97574 -1.04706 1.03887 -3.12743 -0.00160 3.14011 -3.14076 0.00096 0.00053 3.13754 -3.13407 0.00294 3.14102 -0.00301 -0.00069 3.13846 -3.14050 0.00354 0.00569 -3.13346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001310 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.967083e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 3 4 5 6 10 11 7 9 9 12 13 14 17 20 21 18 22 23 15 24 16 25 26 27 28 19 29 19 30 31 32 33 34 35 36 1.9617 1.7151 1.726 1.7703 1.5808 1.499 1.4979 1.4877 1.3224 1.4921 1.4203 1.4252 1.5126 1.525 1.1063 1.1051 1.5299 1.1056 1.1021 1.4122 1.0942 1.4071 1.0938 1.099 1.1047 1.1059 1.4085 1.0935 1.413 1.0936 1.106 1.1029 1.1029 1.1063 1.1037 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 5 9 9 12 7 7 8 3 3 3 17 17 20 4 4 4 18 18 22 8 8 15 8 8 16 9 9 9 26 26 27 12 12 19 13 13 19 10 10 10 31 31 32 11 11 11 34 34 35 1 1 15 2 2 2 2 2 2 3 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 4 5 6 5 6 6 10 11 7 9 12 13 13 8 14 14 17 20 21 20 21 21 18 22 23 22 23 23 15 24 24 16 25 25 26 27 28 27 28 28 19 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 16 16 106.2743 106.1899 113.3111 93.3699 116.4914 118.8793 120.2776 117.6112 109.134 110.5506 120.5227 121.0153 118.4618 114.8024 124.6952 120.5023 105.6857 109.1931 108.1277 112.0737 112.0054 109.5828 111.6528 109.0282 102.6206 111.418 112.1419 109.6067 121.1155 120.4729 118.4114 121.0052 119.0176 119.976 110.4483 110.4687 110.5926 109.094 108.5053 107.658 118.9954 120.4123 120.5923 119.1262 120.3814 120.4918 109.7679 110.5468 110.8172 108.5111 108.6289 108.5087 109.6436 110.8996 111.0934 108.2706 107.9202 108.9214 119.3638 119.3411 121.295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 5 5 12 12 13 13 9 9 13 13 9 9 12 12 7 7 7 8 8 8 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 8 8 24 24 8 8 25 25 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 10 10 10 11 11 11 7 7 7 17 20 21 18 22 23 9 8 14 7 14 7 14 15 24 15 24 16 25 16 25 26 27 28 26 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 29 19 29 19 30 19 30 1 16 1 16 1 15 1 57.0519 -41.4894 -173.7665 113.2889 -138.7632 -14.0193 -57.1795 -165.2032 71.9241 -169.1148 -48.3802 70.7892 -79.2316 44.3083 160.4737 -171.347 -179.5789 0.3613 173.9313 -6.0117 -6.2771 173.7799 -179.8893 -0.0318 0.3138 -179.8287 179.9217 -0.4758 -0.2825 179.32 4.3978 125.1828 -115.7313 -175.6652 -54.8802 64.2057 -178.5606 -58.8912 61.4533 62.5999 -177.7307 -57.3861 -61.041 58.6284 178.973 -174.5222 -55.0092 66.2782 63.3011 -177.186 -55.8986 -59.9814 59.5315 -179.181 -0.0916 179.915 -179.952 0.0547 0.03 179.7678 -179.5687 0.1691 179.9665 -0.1719 -0.0402 179.8215 -179.936 0.2023 0.3265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.01046099999985 AuxInfo=1/0/N:17,18,14,10,11,12,13,15,16,9,8,19,1,7,6,3,4,5,2/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,19.4/rA:36BrP4OOOO1N2C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;;s7s8;s3;s4;s8;s8;s9;s12;s13;s10;s11;s1s15s16;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.987576 0.000000 8.980261 1.626966 0.000000 10.456866 1.651953 2.523919 0.000000 8.238039 1.702714 2.658330 2.412887 0.000000 8.929533 1.463047 2.625391 2.684340 2.733337 0.000000 6.870479 2.390508 2.977403 3.629848 1.394892 2.985169 0.000000 4.692568 4.733730 5.068045 5.989637 3.637241 5.040808 2.374761 0.000000 6.180664 3.634153 4.191163 4.676479 2.267895 4.188219 1.304546 1.488219 0.000000 9.511557 2.628549 1.465701 2.822897 3.038024 3.927467 3.565934 5.511776 4.537138 0.000000 11.318313 2.658104 3.841087 1.452370 3.328890 3.080215 4.550178 6.837884 5.502066 4.267581 0.000000 4.171356 5.845144 6.372635 7.053423 4.686945 5.970977 3.532771 1.404290 2.502066 6.862895 7.723250 0.000000 4.172139 5.039692 4.950163 6.424927 4.262365 5.353426 2.925946 1.404015 2.508331 5.383663 7.448057 2.432091 0.000000 6.993572 4.413645 5.116423 5.012914 2.752354 5.130325 2.493169 2.555330 1.494719 5.169775 5.681314 3.050908 3.717572 0.000000 2.865169 6.992959 7.371710 8.305700 5.966233 7.012438 4.713499 2.427343 3.786558 7.897400 9.012102 1.397001 2.807224 4.392206 0.000000 2.865552 6.335138 6.181781 7.779179 5.639316 6.495381 4.277926 2.428210 3.791747 6.650009 8.778425 2.808022 1.397993 4.880579 2.438130 0.000000 9.641822 3.874839 2.335725 4.237462 4.384745 4.955531 4.590000 6.186336 5.495428 1.516404 5.649721 7.587327 5.717466 6.270965 8.440299 6.805217 0.000000 11.927618 3.237795 4.259153 2.459017 4.402251 3.100711 5.411228 7.694757 6.499911 4.964354 1.516337 8.577799 8.179972 6.904033 9.780099 9.434073 6.137636 0.000000 1.911551 7.186669 7.273837 8.606490 6.346650 7.227374 4.994179 2.781044 4.269193 7.788600 9.466321 2.408841 2.408274 5.132994 1.397232 1.396068 8.084225 10.151607 0.000000 10.542203 2.885314 2.100887 2.424081 3.423105 4.196831 4.274917 6.377088 5.252077 1.108226 3.763867 7.678289 6.387936 5.688767 8.792933 7.690051 2.192351 4.471572 8.780713 0.000000 8.950574 2.844738 2.109124 3.095048 2.581416 4.232675 3.058351 4.817039 3.791576 1.106491 4.514789 6.143831 4.802107 4.263534 7.216033 6.112149 2.190727 5.466018 7.184354 1.821861 0.000000 10.884657 2.866971 4.322569 2.101519 3.118583 3.103783 4.275018 6.397727 5.063288 4.832000 1.105880 7.124124 7.182006 5.121918 8.437164 8.487820 6.279871 2.195085 9.029674 4.496401 4.872612 0.000000 12.138653 3.514886 4.476126 1.983566 3.960938 4.146301 5.293794 7.558763 6.149500 4.573699 1.110258 8.453659 8.190636 6.123145 9.781454 9.555924 5.947899 2.189307 10.259226 3.855246 4.783014 1.807528 0.000000 5.020298 6.005709 6.765685 7.057429 4.732849 6.107124 3.803153 2.168639 2.714766 7.244761 7.556829 1.090005 3.421446 2.821523 2.155254 3.897969 8.137146 8.471877 3.397317 7.947262 6.495044 6.833900 8.245813 0.000000 5.026219 4.518022 4.132611 5.887644 3.949031 4.978436 2.731418 2.167594 2.721516 4.497378 7.041555 3.421946 1.092449 3.995997 3.899548 2.160760 4.683706 7.733230 3.400575 5.551937 4.004335 6.934012 7.752855 4.324362 0.000000 8.006676 4.078088 4.784051 4.340748 2.383536 5.015641 2.685858 3.467977 2.156751 4.636905 5.016066 4.130242 4.469104 1.103802 5.471098 5.732398 5.856385 6.357641 6.131520 4.987369 3.713863 4.540541 5.306319 3.901446 4.514138 0.000000 7.224159 4.848659 5.808011 5.395025 3.264746 5.343779 3.080740 3.022173 2.151001 6.009356 5.803769 3.087208 4.358104 1.100399 4.439307 5.403717 7.195754 6.994333 5.417342 6.445635 5.179118 5.062922 6.271198 2.483819 4.792935 1.766009 0.000000 6.698539 5.351034 5.848001 5.938504 3.698140 6.129190 3.314667 2.728623 2.163419 5.734719 6.686377 3.057091 3.763561 1.098124 4.226135 4.763471 6.685125 7.941848 4.933698 6.310549 4.731559 6.167893 7.057425 2.911129 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21302 0.78926 1.02395 1.34139 1.30633 0.23760 0.50332 0.50307 0.01072 0.02584 0.01836 0.74221 1.22736 0.95327 1.02684 1.04232 0.11712 1.82983 1.83082 1.83464 0.16536 0.16488 0.16402 0.56624 0.58010 0.61248 0.30388 0.25827 0.11738 1.13233 0.85938 0.93182 0.96703 1.31220 1.07069 1.06718 0.50756 0.32854 0.31427 1.13228 0.85949 0.92694 0.94375 1.13124 1.12972 1.20175 0.37467 0.37359 0.46989 1.13250 0.85909 0.94978 0.99766 0.94999 1.25326 1.18550 0.22533 0.47188 0.43927 1.13253 0.85910 0.96025 0.99297 1.19101 1.18791 1.02392 0.46189 0.45629 0.30857 1.16004 0.82987 0.91701 0.79499 0.81032 0.99391 1.02241 -0.03779 0.26893 0.24166 1.17433 0.81394 0.75760 0.41347 0.88882 0.92633 0.80372 -0.08969 -0.24271 0.17711 1.17439 0.81395 0.77219 0.37547 0.89682 0.82816 0.84607 -0.02766 0.16425 0.11512 1.17442 0.81419 0.75000 0.60966 0.98126 0.91464 0.68969 0.18499 0.06344 0.04468 1.17443 0.81426 0.75162 0.57866 0.87714 0.77030 0.93422 0.12576 0.08836 0.13575 1.17436 0.81401 0.75418 0.54190 0.89965 0.94345 0.78531 0.05749 0.18462 0.20346 1.17438 0.81398 0.75659 0.54235 0.91920 0.92861 0.77157 0.14201 0.10725 0.20827 1.17414 0.81432 0.72494 0.70946 0.95807 0.90381 0.89379 0.24889 0.17632 0.18042 1.17436 0.81406 0.75513 0.50616 0.92262 0.91655 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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 0 333.01046099999985 AuxInfo=1/0/N:17,18,14,10,11,12,13,15,16,9,8,19,1,7,6,3,4,5,2/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,19.4/rA:36BrP4OOOO1N2C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;;s7s8;s3;s4;s8;s8;s9;s12;s13;s10;s11;s1s15s16;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.427041 0.000000 9.238433 1.715089 0.000000 10.828543 1.726043 2.753166 0.000000 8.394835 1.770284 2.787211 2.544082 0.000000 9.691139 1.580830 2.754338 2.812915 2.887232 0.000000 6.945584 2.659659 3.108904 3.897974 1.487728 3.437043 0.000000 4.790726 5.024334 5.260859 6.213453 3.694908 5.582997 2.372862 0.000000 6.282798 3.851911 4.373722 4.848862 2.311558 4.588319 1.322399 1.492085 0.000000 9.196346 2.789441 1.498997 3.288984 3.171271 4.136174 3.429158 5.295493 4.453765 0.000000 12.094502 2.760360 3.823036 1.497924 3.845137 3.144501 5.183704 7.504500 6.140884 4.563567 0.000000 4.243290 6.323722 6.604877 7.367543 4.838691 6.910228 3.677183 1.420315 2.529079 6.495046 8.667349 0.000000 4.242347 5.184922 5.129843 6.625297 4.268979 5.539166 2.784395 1.425163 2.539448 5.306759 7.867356 2.444938 0.000000 7.166325 4.465620 5.271108 4.991066 2.709762 5.294262 2.512730 2.608709 1.512594 5.224413 6.214984 2.985192 3.914118 0.000000 2.922666 7.489467 7.614851 8.648865 6.122294 7.975576 4.837800 2.466734 3.831166 7.496575 9.949322 1.412234 2.829650 4.395918 0.000000 2.926017 6.545510 6.365372 8.017154 5.674967 6.809880 4.190334 2.465138 3.833220 6.483678 9.251465 2.827182 1.407080 5.072031 2.459291 0.000000 9.670818 4.040652 2.410139 4.546029 4.648271 5.146713 4.702782 6.325073 5.722655 1.525021 5.616553 7.510920 6.078666 6.621972 8.340094 7.066075 0.000000 12.822463 3.426642 3.917869 2.505109 4.880999 3.646007 6.054272 8.426385 7.165020 4.697507 1.529907 9.680794 8.585888 7.446630 10.891489 9.920167 5.371839 0.000000 1.961726 7.567754 7.496230 8.916661 6.454346 7.916864 5.024493 2.829000 4.321074 7.475794 10.192872 2.430362 2.431460 5.249848 1.408491 1.413023 8.128821 10.982879 0.000000 9.997024 2.944257 2.135730 2.816737 3.256118 4.431479 3.904947 5.855611 4.820091 1.106325 4.077828 6.969035 6.086943 5.289162 8.078405 7.322066 2.194930 4.283314 8.217038 0.000000 8.225677 3.099012 2.121065 3.798413 2.884867 4.452147 2.789459 4.352174 3.627426 1.105055 5.209561 5.484957 4.437719 4.462101 6.463975 5.593264 2.193110 5.576164 6.494083 1.806828 0.000000 11.959419 2.865443 4.219670 2.132177 3.916940 2.729618 5.174953 7.425190 6.097106 5.186719 1.105650 8.584766 7.765944 6.181027 9.846656 9.132164 6.290497 2.190542 10.074130 4.864107 5.725417 0.000000 12.729192 3.611299 4.664927 2.044458 4.347201 4.146252 5.788301 8.030764 6.596580 5.161076 1.102099 9.090653 8.546438 6.430569 10.427262 9.948420 6.253779 2.196869 10.795621 4.481154 5.758569 1.804126 0.000000 5.081566 6.591619 7.027637 7.417945 4.951050 7.270558 4.050662 2.188802 2.754367 6.840055 8.702987 1.094203 3.445023 2.608926 2.159204 3.921226 7.967453 9.829341 3.414177 7.154307 5.840961 8.637465 9.000214 0.000000 5.097147 4.454218 4.284416 6.015109 3.876333 4.709985 2.442517 2.177130 2.743580 4.650554 7.195103 3.434146 1.093823 4.244166 3.923435 2.171245 5.355147 7.783688 3.425962 5.517287 3.932096 7.095101 7.965548 4.349442 0.000000 8.203686 3.915190 4.932823 4.144147 2.213079 4.811543 2.651140 3.520861 2.158082 4.950510 5.294759 4.067337 4.691919 1.099019 5.478242 5.954641 6.436194 6.603619 6.266250 4.832651 4.377787 5.286428 5.418394 3.697403 4.811604 0.000000 7.053571 5.204546 6.157577 5.770016 3.525279 5.790263 3.252870 2.872049 2.162634 6.249244 6.861920 2.927279 4.197178 1.104707 4.251468 5.208873 7.643329 8.162090 5.215515 6.341575 5.498785 6.677630 7.062166 2.400465 4.654393 1.795140 0.000000 7.163794 5.183807 5.767881 5.560769 3.424626 6.191809 3.205690 2.938706 2.165101 5.434471 6.863262 2.975903 4.299615 1.105903 4.325138 5.324662 6.760828 8.059863 5.318863 5.431571 4.577904 6.965688 6.987068 2.385918 4.759728 1.789521 1.784535 0.000000 3.026124 8.467295 8.633474 9.543339 7.017243 8.980150 5.810353 3.456887 4.708059 8.446911 10.846897 2.180292 3.923156 5.018778 1.093511 3.449876 9.299009 11.845202 2.178832 8.971470 7.391468 10.744576 11.263123 2.486486 5.016940 6.117526 4.750442 4.807491 0.000000 3.028133 6.949346 6.608917 8.514798 6.319788 7.083346 4.841781 3.456321 4.713156 6.808447 9.695494 3.920745 2.175377 6.044706 3.448541 1.093582 7.197920 10.227655 2.181910 7.742493 6.009326 9.565416 10.471761 5.014753 2.506684 6.862355 6.213346 6.341019 4.351337 0.000000 9.840633 4.914146 3.388128 5.242454 5.263373 6.141760 5.285215 6.674551 6.137175 2.165611 6.372720 7.728628 6.508598 6.937438 8.514967 7.415238 1.106012 6.173282 8.360422 2.551622 2.539886 7.127546 6.880682 8.130948 5.920997 6.801256 7.999668 6.900634 9.405851 7.586068 0.000000 9.050353 4.334569 2.641866 5.185066 4.946675 5.213131 4.700430 6.108746 5.731233 2.173184 6.241521 7.323602 5.623973 6.829366 8.009748 6.479221 1.102905 5.983682 7.623459 3.106859 2.534889 6.777612 6.991100 7.916932 4.836943 6.782045 7.788861 7.021896 9.001740 6.469354 1.792826 0.000000 10.673455 4.239833 2.667672 4.532599 5.177726 5.212908 5.437744 7.250824 6.548861 2.176617 5.355228 8.483860 6.992659 7.394260 9.350920 8.010462 1.102930 4.828648 9.125284 2.533039 3.107802 6.089014 6.002869 8.921983 6.190853 7.085283 8.403669 7.600794 10.327163 8.096069 1.794171 1.790296 0.000000 13.814453 4.414134 4.993308 3.454908 5.840848 4.396433 7.044344 9.407899 8.128410 5.799335 2.168511 10.650851 9.576248 8.340204 11.873616 10.909250 6.416547 1.106291 11.974737 5.360122 6.681878 2.548905 2.536301 10.772240 8.767372 7.450652 8.990464 8.985116 12.820277 11.204914 7.206977 7.015313 5.797740 0.000000 13.042217 3.809365 3.929237 2.736282 5.152876 4.370481 6.314952 8.666753 7.412857 4.386186 2.182516 9.899074 8.840480 7.683036 11.106827 10.164163 4.902561 1.103664 11.210059 3.828515 5.349529 3.107910 2.551213 10.032656 8.057506 6.852970 8.500014 8.165061 12.048478 10.476759 5.576261 5.651304 4.266755 1.790954 0.000000 12.333929 3.154016 3.449766 2.827736 4.827291 3.093807 5.796268 8.145628 7.005276 4.471961 2.185381 9.470555 8.130727 7.499661 10.599970 9.410052 5.009693 1.104225 10.557549 4.318478 5.365414 2.523011 3.113651 9.738203 7.243429 6.768768 8.203381 8.172464 11.599779 9.616751 5.934399 5.447593 4.448568 1.787441 1.796597 0.000000 0.6493821 0.0790550 0.0755111 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= 224 224 225 225 225 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11476 NPrTT= 56714 LenC2= 9837 LenP2D= 30064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 7.70D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1175.97149318729 -1175.84640958268 0.125083604610 -1176.24481440620 -0.398404823524 -1175.31793382893 0.926880577278 -1176.46205932381 -1.144125494880 -1176.51338418204 -0.051324858232 -1176.52273436195 -0.009350179916 -1176.52474342727 -0.002009065321 -1176.52485903091 -0.000115603636 -1176.52487047545 -0.000011444535 -1176.52487114506 -0.000000669615 -1176.52487118161 -0.000000036554 -1176.52487120271 -0.000000021095 -1176.52487120402 -0.000000001308 -1176.52487120424 -0.000000000224 -1176.52487120426 -0.000000000024 -1176.52487120427 -0.000000000005 -1176.52487120 17 1.164146804921e+03 -5.920842775116e+03 1.998415120150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185311. IVT= 184285 IEndB= 184285 NGot= 939524096 MDV= 567745121 LenX= 567745121 LenY= 567690391 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.96678043e-01 5.95844574e-01 1.77883071e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 15 8 8 8 8 7 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 -0.017090765 -0.005463980 -0.006536995 0.013187007 -0.015261970 0.080323399 -0.004835316 -0.029856667 -0.002648595 0.021634475 -0.001586713 0.013806441 0.012207857 0.024499240 0.028632307 -0.007912407 0.033852468 -0.125981049 -0.051619562 -0.016093745 -0.016318061 0.015378679 0.002041542 0.002671437 -0.010779372 -0.000194931 0.000350325 0.003355975 -0.016687464 0.009839302 0.016826995 0.011365646 0.013656211 -0.000307360 0.005128895 0.003651937 0.005137762 -0.006575201 -0.001308961 0.009922898 0.006526545 0.010882336 -0.006428712 0.009495021 -0.001360558 0.001232383 -0.011190117 -0.001226822 -0.000794378 -0.006892857 0.000312110 0.001909495 -0.000107134 -0.014257323 0.000266282 0.000574034 0.000043834 -0.003956468 0.000126460 0.001508330 0.002034171 0.000043296 0.001519841 0.000816799 0.001841087 -0.001149458 -0.000208502 0.005596918 -0.006159857 0.000100699 0.003243236 0.000557115 0.001315371 0.000105769 0.000616279 0.001073415 0.000087099 -0.001942027 -0.001179189 0.004309224 -0.001345918 -0.003987223 -0.001442208 -0.000759305 -0.001871672 0.000593014 -0.000811679 -0.001344620 -0.001433277 -0.000347131 0.001045204 -0.001892100 0.006696114 -0.004055691 0.001105959 0.000350516 0.003734329 0.000809095 -0.000608313 0.004274794 0.005691552 0.001117968 0.002473845 -0.003062483 0.003888114 -0.001557200 0.000704749 0.002338135 0.125981049 0.017538670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1176.57055529673 -1176.57056383130 -0.000008534571 -1176.57056333081 0.000000500486 -1176.57056393267 -0.000000601853 -1176.57056394052 -0.000000007850 -1176.57056394884 -0.000000008322 -1176.57056394947 -0.000000000631 -1176.57056394956 -0.000000000090 -1176.57056394955 0.000000000010 -1176.57056395 9 1.162606754145e+03 -5.816590918319e+03 1.947431191758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185311. IVT= 184285 IEndB= 184285 NGot= 939524096 MDV= 567745121 LenX= 567745121 LenY= 567690391 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.518784 -18.825676 -18.797998 -18.797268 -18.753486 -14.064484 -9.974905 -9.971002 -9.962342 -9.961786 -9.942217 -9.932985 -9.932545 -9.930960 -9.926063 -9.911533 -9.896778 -9.895396 -6.487734 -4.704415 -4.703721 -4.703539 -0.999949 -0.958678 -0.934423 -0.886777 -0.828820 -0.804325 -0.756557 -0.704748 -0.701665 -0.692725 -0.688019 -0.668598 -0.600167 -0.574224 -0.570778 -0.569252 -0.532873 -0.508699 -0.479695 -0.457172 -0.456738 -0.438030 -0.428866 -0.422935 -0.420157 -0.410323 -0.409695 -0.397925 -0.396888 -0.388648 -0.383876 -0.361536 -0.358418 -0.355292 -0.354318 -0.345567 -0.341701 -0.331497 -0.330069 -0.327875 -0.327072 -0.306775 -0.297664 -0.293850 -0.270125 -0.261672 -0.259693 -0.253954 -0.251004 -0.248276 -0.244528 -0.242207 -0.216470 -0.095424 -0.069226 -0.059844 -0.053063 -0.018891 -0.010881 0.010898 0.039832 0.040685 0.049746 0.050538 0.054464 0.081048 0.083816 0.090448 0.093502 0.100223 0.102130 0.105288 0.116877 0.126176 0.133811 0.137768 0.147780 0.156949 0.157839 0.161161 0.163975 0.164602 0.168840 0.176972 0.180477 0.186184 0.187468 0.188995 0.191393 0.196883 0.227500 0.240292 0.242430 0.249597 0.255815 0.264407 0.269763 0.272859 0.275000 0.283189 0.287306 0.289196 0.297966 0.309987 0.316032 0.319236 0.328398 0.330187 0.334612 0.342508 0.350300 0.356272 0.356838 0.377334 0.382322 0.388517 0.394209 0.398961 0.400409 0.414939 0.420250 0.421440 0.435887 0.437403 0.447883 0.459465 0.469378 0.474008 0.490020 0.507463 0.516125 0.537918 0.563671 0.582855 0.590779 0.610081 0.611395 0.640155 0.649106 0.655484 0.670151 0.681775 0.711902 0.737752 0.748389 0.765008 0.770483 0.781695 0.808161 0.829490 0.843123 0.857673 0.877514 0.890094 0.892449 0.912930 0.941644 0.948779 0.962165 0.969467 0.973201 0.985573 0.992047 1.015513 1.036750 1.052221 1.059158 1.065509 1.072404 1.076060 1.081982 1.087096 1.129693 1.136715 1.152418 1.171176 1.182323 1.222175 1.240843 1.251247 1.292405 1.341320 1.429470 1.440418 1.527799 1.533010 1.590184 1.801100 4.626170 4.673933 4.785422 6.226225 7.473138 22.271517 22.466163 22.484083 22.488958 22.547978 22.569679 22.607515 22.612924 22.615128 22.659938 22.684442 22.756339 31.486255 41.421766 41.443859 41.487787 41.561859 166.582702 106.133359 29.117214 29.117403 29.117832 29.118540 22.046819 15.957390 15.954427 15.960602 15.960115 15.954598 15.954598 15.954460 15.954695 15.954361 15.955048 15.956576 15.956827 15.609588 14.676033 14.676925 14.673742 2.440459 2.548857 2.661737 2.838963 1.922845 1.557261 1.019560 1.551794 1.600597 1.566745 1.613544 1.468497 1.859820 1.622579 1.478964 1.551203 1.722341 1.699495 1.543706 1.417174 1.568581 1.472436 1.196910 1.359203 1.391600 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.21449 0.78462 1.02351 1.29115 1.34415 0.25038 0.48361 0.53208 0.01182 0.02142 0.02275 0.74230 1.22724 0.95483 1.02587 1.05912 0.21941 1.82833 1.82801 1.83121 0.16576 0.16589 0.16433 0.53930 0.53534 0.58232 0.31769 0.28033 0.11831 1.13248 0.85930 0.94203 0.96750 1.30113 1.01799 1.06801 0.51675 0.35214 0.34189 1.13246 0.85935 0.94132 0.95152 1.03106 1.23069 1.12985 0.32757 0.46732 0.45095 1.13266 0.85903 0.96173 0.98991 0.92293 1.19211 1.20483 0.28294 0.46514 0.48191 1.13275 0.85899 0.97105 1.00771 1.18141 1.18774 0.93719 0.49172 0.48588 0.33485 1.16026 0.82967 0.92716 0.86112 0.77740 1.00006 0.96741 0.00840 0.25379 0.27755 1.17436 0.81392 0.75452 0.46467 0.89236 0.86302 0.84607 -0.13376 -0.02084 0.01481 1.17446 0.81393 0.77653 0.36928 0.88670 0.85570 0.80020 -0.04861 0.08640 0.14860 1.17446 0.81421 0.75126 0.61138 0.97093 0.89625 0.69876 0.17251 0.06901 0.05913 1.17448 0.81425 0.75171 0.60261 0.73689 0.88893 0.93570 0.05665 0.11737 0.18249 1.17438 0.81400 0.75260 0.57189 0.90841 0.86659 0.83680 0.00571 0.20322 0.21751 1.17439 0.81402 0.75588 0.55857 0.94490 0.83966 0.82283 0.14274 0.12170 0.15980 1.17415 0.81431 0.72272 0.72518 0.96837 0.87807 0.90167 0.27280 0.15985 0.17633 1.17438 0.81407 0.75458 0.52318 0.94047 0.84636 0.83080 0.11300 0.06535 0.13229 1.17439 0.81407 0.75499 0.52818 0.89700 0.87462 0.84390 -0.09179 0.19557 0.19597 1.17423 0.81436 0.72732 0.67877 0.93420 0.85632 0.92751 0.22859 0.11003 0.20819 1.17423 0.81442 0.72857 0.67232 0.89495 0.89312 0.93096 0.16115 0.16411 0.21451 1.17455 0.81400 0.75175 0.65692 0.79576 0.85920 0.86185 -0.00199 0.12930 0.16828 0.51359 0.25893 0.51406 0.25146 0.51130 0.24896 0.51448 0.25553 0.51638 0.23732 0.50978 0.20525 0.50335 0.20122 0.50508 0.24992 0.50476 0.25536 0.51221 0.23539 0.51179 0.23320 0.50653 0.28477 0.50784 0.25413 0.50849 0.26023 0.50628 0.27658 0.50841 0.26545 0.50771 0.24290 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 Br P O O O O N 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 0.020019 1.414420 -0.499237 -0.522074 -0.493202 -0.589289 -0.062826 0.330859 0.136818 -0.217910 -0.261068 -0.351111 -0.334492 -0.793453 -0.194476 -0.186902 -0.659508 -0.648340 -0.209635 0.227486 0.234489 0.239741 0.229993 0.246296 0.284973 0.295434 0.245006 0.239876 0.252408 0.255008 0.208707 0.238030 0.231288 0.217140 0.226136 0.249398 0.00000 4.02627309e-01 3.02690601e-01 1.74140383e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0234 0.7694 4.4262 4.6077 -119.4074 -121.1485 -133.5903 -4.5812 2.4621 2.8572 5.3080 3.5669 -8.8749 -4.5812 2.4621 2.8572 268.5444 13.2775 7.0002 43.9996 58.2651 26.3215 11.6948 -6.4428 3.6252 -28.4134 -11196.3199 -1621.8905 -787.4940 -447.6888 -254.4615 -537.8688 -37.2885 -77.7396 -24.7787 -2132.8098 -2130.4737 -384.8312 23.4933 -22.0314 -214.2695 0 -1176.5705639 5.314E-9 5.091E-6 3.9463673,2.6518811,-6.5982483,-3.4060368,1.8305314,2.1242566 C01 [X(C12H17Br1N1O4P1)] 0.4026273 0.3026906 1.7414038 @ -0.000001101 -0.000001031 0.000003123 0.000005550 0.000012224 0.000013910 -0.000008844 -0.000000481 -0.000010114 -0.000002582 -0.000000161 -0.000011928 -0.000013782 -0.000015182 -0.000006984 0.000004055 0.000005562 -0.000006329 0.000012856 0.000005055 0.000004569 0.000003308 -0.000003089 0.000002615 -0.000006772 0.000003447 0.000006388 0.000003818 -0.000003200 0.000005465 -0.000007602 0.000005378 0.000002008 -0.000001578 -0.000001575 0.000004391 -0.000000239 0.000000401 0.000000004 -0.000011235 -0.000002737 0.000005239 0.000000118 -0.000001969 0.000005237 0.000000123 0.000000248 0.000002156 0.000003835 -0.000000283 -0.000006644 0.000001237 -0.000000989 0.000003786 0.000000130 -0.000001204 0.000004306 0.000001058 -0.000001338 -0.000004541 0.000002254 -0.000001518 -0.000004666 0.000000405 0.000002303 -0.000001111 -0.000001248 -0.000000580 0.000000038 0.000002153 -0.000002288 0.000006901 -0.000000665 0.000001596 0.000000710 0.000003948 -0.000000458 0.000005701 0.000004424 -0.000001842 0.000005816 0.000006181 -0.000004318 0.000004860 0.000000679 -0.000003075 0.000006426 -0.000001625 0.000001740 0.000000347 0.000002012 -0.000002802 -0.000006978 0.000001009 -0.000000019 -0.000007403 0.000001403 0.000000018 -0.000007504 -0.000001564 0.000004278 -0.000007308 -0.000000155 0.000003076 -0.000006608 -0.000001563 0.000004813 -0.000005877 333.01046099999985 AuxInfo=1/0/N:17,18,14,10,11,12,13,15,16,9,8,19,1,7,6,3,4,5,2/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,19.4/rA:36BrP4OOOO1N2C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;;s7s8;s3;s4;s8;s8;s9;s12;s13;s10;s11;s1s15s16;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000280822 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17BrNO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.01046099999985 0 1 AuxInfo=1/0/N:17,18,14,10,11,12,13,15,16,9,8,19,1,7,6,3,4,5,2/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,19.4/rA:36BrP4OOOO1N2C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;;s7s8;s3;s4;s8;s8;s9;s12;s13;s10;s11;s1s15s16;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30192.inp" -scrdir="/scratch/" chk=000280822-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 000280822 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 79 31 16 16 16 16 14 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 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 2 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 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| 0.000165 0.000049 0.093857 0.028404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.057291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.9824405529 233 531 233 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.01046099999985 AuxInfo=1/0/N:17,18,14,10,11,12,13,15,16,9,8,19,1,7,6,3,4,5,2/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,19.4/rA:36BrP4OOOO1N2C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;;s7s8;s3;s4;s8;s8;s9;s12;s13;s10;s11;s1s15s16;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.427041 0.000000 9.238433 1.715089 0.000000 10.828543 1.726042 2.753166 0.000000 8.394835 1.770283 2.787210 2.544082 0.000000 9.691139 1.580830 2.754338 2.812914 2.887231 0.000000 6.945584 2.659658 3.108904 3.897974 1.487727 3.437042 0.000000 4.790725 5.024334 5.260859 6.213453 3.694909 5.582997 2.372862 0.000000 6.282798 3.851911 4.373723 4.848862 2.311558 4.588319 1.322399 1.492085 0.000000 9.196346 2.789441 1.498997 3.288984 3.171271 4.136174 3.429158 5.295493 4.453766 0.000000 12.094502 2.760360 3.823036 1.497925 3.845137 3.144501 5.183704 7.504500 6.140885 4.563567 0.000000 4.243290 6.323722 6.604878 7.367543 4.838691 6.910228 3.677184 1.420316 2.529079 6.495046 8.667350 0.000000 4.242347 5.184921 5.129843 6.625296 4.268978 5.539165 2.784394 1.425163 2.539448 5.306759 7.867355 2.444938 0.000000 7.166326 4.465619 5.271108 4.991065 2.709763 5.294261 2.512730 2.608710 1.512594 5.224413 6.214984 2.985193 3.914118 0.000000 2.922667 7.489467 7.614850 8.648864 6.122294 7.975575 4.837800 2.466733 3.831166 7.496575 9.949322 1.412234 2.829650 4.395919 0.000000 2.926017 6.545509 6.365371 8.017153 5.674967 6.809879 4.190333 2.465137 3.833220 6.483678 9.251464 2.827182 1.407080 5.072031 2.459291 0.000000 9.670818 4.040653 2.410139 4.546029 4.648271 5.146713 4.702782 6.325073 5.722655 1.525021 5.616553 7.510920 6.078666 6.621973 8.340094 7.066075 0.000000 12.822463 3.426642 3.917870 2.505110 4.880998 3.646006 6.054272 8.426385 7.165021 4.697508 1.529907 9.680795 8.585887 7.446630 10.891489 9.920166 5.371840 0.000000 1.961727 7.567753 7.496229 8.916661 6.454345 7.916863 5.024493 2.829000 4.321074 7.475794 10.192872 2.430361 2.431460 5.249848 1.408491 1.413023 8.128820 10.982879 0.000000 9.997024 2.944257 2.135730 2.816736 3.256117 4.431479 3.904947 5.855611 4.820091 1.106325 4.077828 6.969035 6.086943 5.289162 8.078405 7.322065 2.194931 4.283314 8.217037 0.000000 8.225677 3.099012 2.121064 3.798413 2.884867 4.452146 2.789459 4.352174 3.627426 1.105055 5.209561 5.484956 4.437718 4.462102 6.463974 5.593263 2.193110 5.576164 6.494083 1.806828 0.000000 11.959419 2.865443 4.219670 2.132177 3.916940 2.729617 5.174952 7.425191 6.097106 5.186719 1.105650 8.584766 7.765944 6.181026 9.846655 9.132164 6.290497 2.190542 10.074130 4.864106 5.725416 0.000000 12.729191 3.611298 4.664927 2.044457 4.347200 4.146252 5.788300 8.030764 6.596580 5.161076 1.102099 9.090653 8.546437 6.430568 10.427261 9.948419 6.253779 2.196869 10.795620 4.481153 5.758569 1.804127 0.000000 5.081567 6.591619 7.027637 7.417945 4.951050 7.270558 4.050662 2.188802 2.754366 6.840055 8.702986 1.094203 3.445023 2.608926 2.159204 3.921227 7.967453 9.829341 3.414177 7.154307 5.840961 8.637465 9.000213 0.000000 5.097147 4.454218 4.284416 6.015109 3.876333 4.709984 2.442516 2.177129 2.743580 4.650554 7.195103 3.434146 1.093823 4.244166 3.923434 2.171244 5.355146 7.783688 3.425962 5.517287 3.932095 7.095101 7.965548 4.349442 0.000000 8.203686 3.915189 4.932822 4.144146 2.213079 4.811542 2.651140 3.520862 2.158082 4.950510 5.294759 4.067338 4.691919 1.099019 5.478242 5.954640 6.436194 6.603618 6.266250 4.832650 4.377787 5.286427 5.418393 3.697403 4.811603 0.000000 7.053571 5.204546 6.157577 5.770015 3.525279 5.790263 3.252870 2.872049 2.162634 6.249245 6.861920 2.927279 4.197178 1.104707 4.251468 5.208873 7.643329 8.162090 5.215515 6.341575 5.498785 6.677630 7.062166 2.400464 4.654393 1.795140 0.000000 7.163794 5.183807 5.767881 5.560769 3.424626 6.191808 3.205690 2.938707 2.165101 5.434471 6.863262 2.975903 4.299615 1.105903 4.325138 5.324661 6.760828 8.059863 5.318863 5.431571 4.577904 6.965688 6.987067 2.385918 4.759727 1.789521 1.784534 0.000000 3.026125 8.467295 8.633474 9.543338 7.017243 8.980149 5.810353 3.456886 4.708058 8.446910 10.846897 2.180291 3.923157 5.018777 1.093511 3.449876 9.299008 11.845202 2.178832 8.971469 7.391467 10.744575 11.263122 2.486486 5.016939 6.117526 4.750442 4.807490 0.000000 3.028132 6.949346 6.608917 8.514798 6.319788 7.083347 4.841781 3.456321 4.713156 6.808446 9.695494 3.920745 2.175377 6.044706 3.448540 1.093582 7.197920 10.227656 2.181910 7.742493 6.009325 9.565416 10.471760 5.014754 2.506684 6.862355 6.213346 6.341019 4.351337 0.000000 9.840633 4.914146 3.388127 5.242453 5.263373 6.141760 5.285215 6.674551 6.137175 2.165610 6.372720 7.728628 6.508598 6.937438 8.514967 7.415237 1.106012 6.173282 8.360422 2.551623 2.539886 7.127545 6.880681 8.130949 5.920996 6.801255 7.999668 6.900635 9.405851 7.586068 0.000000 9.050352 4.334569 2.641866 5.185066 4.946675 5.213131 4.700430 6.108746 5.731233 2.173184 6.241521 7.323602 5.623973 6.829366 8.009748 6.479220 1.102906 5.983683 7.623458 3.106860 2.534888 6.777612 6.991100 7.916932 4.836943 6.782044 7.788861 7.021896 9.001740 6.469353 1.792826 0.000000 10.673455 4.239833 2.667672 4.532598 5.177725 5.212908 5.437745 7.250825 6.548862 2.176617 5.355228 8.483860 6.992659 7.394261 9.350920 8.010462 1.102930 4.828648 9.125283 2.533039 3.107803 6.089014 6.002868 8.921983 6.190853 7.085283 8.403669 7.600795 10.327163 8.096069 1.794171 1.790296 0.000000 13.814453 4.414134 4.993307 3.454908 5.840848 4.396433 7.044343 9.407899 8.128410 5.799335 2.168511 10.650851 9.576248 8.340203 11.873616 10.909249 6.416547 1.106291 11.974737 5.360122 6.681878 2.548905 2.536301 10.772239 8.767372 7.450651 8.990464 8.985116 12.820276 11.204914 7.206976 7.015313 5.797739 0.000000 13.042216 3.809365 3.929237 2.736282 5.152876 4.370481 6.314951 8.666753 7.412856 4.386186 2.182516 9.899074 8.840480 7.683035 11.106827 10.164162 4.902561 1.103664 11.210059 3.828515 5.349529 3.107910 2.551213 10.032656 8.057505 6.852969 8.500014 8.165061 12.048478 10.476760 5.576260 5.651304 4.266755 1.790954 0.000000 12.333929 3.154016 3.449766 2.827736 4.827290 3.093807 5.796267 8.145627 7.005275 4.471961 2.185381 9.470555 8.130726 7.499661 10.599970 9.410051 5.009693 1.104225 10.557548 4.318477 5.365414 2.523010 3.113650 9.738202 7.243429 6.768767 8.203380 8.172464 11.599778 9.616750 5.934398 5.447593 4.448568 1.787440 1.796597 0.000000 C12H17BrNO4P 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 0 333.01046099999985 AuxInfo=1/0/N:17,18,14,10,11,12,13,15,16,9,8,19,1,7,6,3,4,5,2/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,19.4/rA:36BrP4OOOO1N2C3C3CCC3C3CC3C3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;;s7s8;s3;s4;s8;s8;s9;s12;s13;s10;s11;s1s15s16;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6493821 0.0790550 0.0755111 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= 11476 NPrTT= 56714 LenC2= 9837 LenP2D= 30064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 7.70D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1176.01444543557 -1175.62288841551 0.391557020062 -1176.11234155204 -0.489453136538 -1175.25210057355 0.860240978489 -1176.54596469246 -1.293864118908 -1176.54643930735 -0.000474614884 -1176.56903217509 -0.022592867749 -1176.57047811078 -0.001445935683 -1176.57056101849 -0.000082907716 -1176.57058178433 -0.000020765835 -1176.57058345914 -0.000001674813 -1176.57058363195 -0.000000172809 -1176.57058370050 -0.000000068545 -1176.57058371763 -0.000000017133 -1176.57058372176 -0.000000004128 -1176.57058372227 -0.000000000516 -1176.57058372237 -0.000000000100 -1176.57058372237 0.000000000005 -1176.57058372 18 1.162606772374e+03 -5.816590554854e+03 1.947430758205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185695. IVT= 184669 IEndB= 184669 NGot= 939524096 MDV= 567744737 LenX= 567744737 LenY= 567690007 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523499 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378011916. 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 6.30D+02 1.89D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.81D+02 2.26D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.14D+00 1.70D-01. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.18D-03 6.14D-03. 75 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.69D-07 7.57D-05. 11 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.43D-11 3.54D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.61D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.085 12.113 165.527 5.280 -17.590 136.438 514.752 20.490 292.023 12.979 -61.261 267.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2623.500S 2018-03-24T10:36:50.000+01:00 -76.51879 -18.82567 -18.79800 -18.79729 -18.75348 -14.06449 -9.97491 -9.97102 -9.96234 -9.96178 -9.94223 -9.93299 -9.93255 -9.93096 -9.92607 -9.91153 -9.89677 -9.89539 -6.48774 -4.70442 -4.70372 -4.70354 -0.99995 -0.95869 -0.93443 -0.88678 -0.82882 -0.80433 -0.75656 -0.70475 -0.70167 -0.69273 -0.68802 -0.66860 -0.60017 -0.57423 -0.57078 -0.56925 -0.53287 -0.50870 -0.47970 -0.45718 -0.45674 -0.43803 -0.42887 -0.42294 -0.42016 -0.41032 -0.40970 -0.39793 -0.39689 -0.38866 -0.38387 -0.36154 -0.35842 -0.35529 -0.35432 -0.34557 -0.34170 -0.33150 -0.33007 -0.32788 -0.32707 -0.30678 -0.29767 -0.29385 -0.27014 -0.26168 -0.25970 -0.25396 -0.25101 -0.24828 -0.24453 -0.24221 -0.21647 -0.09543 -0.06923 -0.05985 -0.05307 -0.01890 -0.01089 0.01088 0.03983 0.04068 0.04971 0.05057 0.05443 0.08104 0.08381 0.09045 0.09349 0.10022 0.10214 0.10531 0.11688 0.12618 0.13380 0.13777 0.14779 0.15693 0.15781 0.16116 0.16396 0.16460 0.16884 0.17697 0.18047 0.18618 0.18747 0.18899 0.19138 0.19688 0.22749 0.24029 0.24238 0.24959 0.25584 0.26439 0.26976 0.27281 0.27498 0.28319 0.28727 0.28917 0.29798 0.31000 0.31600 0.31921 0.32838 0.33016 0.33461 0.34251 0.35026 0.35628 0.35686 0.37734 0.38227 0.38851 0.39420 0.39896 0.40037 0.41492 0.42025 0.42145 0.43592 0.43740 0.44788 0.45947 0.46940 0.47403 0.49000 0.50750 0.51615 0.53792 0.56370 0.58286 0.59079 0.61011 0.61140 0.64016 0.64909 0.65547 0.67013 0.68178 0.71195 0.73780 0.74837 0.76502 0.77050 0.78170 0.80818 0.82951 0.84314 0.85770 0.87750 0.89009 0.89245 0.91293 0.94165 0.94877 0.96215 0.96946 0.97317 0.98557 0.99206 1.01552 1.03671 1.05222 1.05916 1.06550 1.07241 1.07606 1.08199 1.08711 1.12969 1.13672 1.15239 1.17118 1.18230 1.22213 1.24083 1.25124 1.29241 1.34131 1.42949 1.44041 1.52778 1.53301 1.59020 1.80109 4.62615 4.67391 4.78544 6.22624 7.47311 22.27151 22.46617 22.48408 22.48896 22.54797 22.56967 22.60752 22.61292 22.61513 22.65993 22.68444 22.75633 31.48625 41.42177 41.44384 41.48779 41.56185 166.58270 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 Br P O O O O N 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 0.020001 1.414548 -0.499238 -0.522029 -0.493290 -0.589270 -0.062719 0.330831 0.136596 -0.217899 -0.261028 -0.351122 -0.334359 -0.793407 -0.194498 -0.186945 -0.659537 -0.648456 -0.209581 0.227461 0.234462 0.239723 0.229990 0.246292 0.284926 0.295429 0.244994 0.239875 0.252412 0.255037 0.208721 0.238045 0.231299 0.217139 0.226147 0.249450 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 Br P O O O O N C C C C C C C C C C C C 0.020001 1.414548 -0.499238 -0.522029 -0.493290 -0.589270 -0.062719 0.330831 0.136596 0.244025 0.208685 -0.104830 -0.049433 -0.013109 0.057914 0.068092 0.018528 0.044280 -0.209581 0.00000 -5.13548443e-01 -4.14621288e-01 1.68841097e+00 3.31085186e+02 1.21133948e+01 1.65527430e+02 5.27982462e+00 -1.75904367e+01 1.36437629e+02 -4.8266 -1.4213 -0.0012 -0.0011 0.0004 2.5722 11.2386 24.2493 29.2234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1435 24.2284 29.1636 30.8887 44.5591 53.4652 59.9465 61.9537 77.6140 111.6056 131.1462 150.9300 157.9113 176.7326 185.2601 226.3889 232.2495 245.6992 251.7354 262.6686 287.9269 298.3357 323.2538 345.1918 374.7981 400.8330 406.4353 429.3962 454.6219 466.2383 476.2333 561.1582 586.5552 622.6568 634.9616 693.5743 718.9021 720.4387 795.9914 800.4861 813.3876 821.5725 829.5948 849.0968 869.9809 879.2525 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