Gaussian 09 GINC-KIMIK2030 CBGUSER 000223722 EM64L-G09RevD.01 3-Dec-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 220.13999999999993 0 1 AuxInfo=1/0/N:17,16,15,13,14,10,11,9,6,7,8,12,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;;s2s4s7;s5s7;s6;s6;s1s3s7;s10;s11;s13s14;s1;s16;s5;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26567.inp" -scrdir="/scratch/" chk=000223722.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 000223722 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 16 16 16 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 11 13 13 14 14 15 16 16 16 17 17 17 12 16 8 12 5 6 8 9 18 10 11 8 9 12 19 13 20 14 21 15 22 15 23 24 17 25 26 27 28 29 1.3686 1.4654 1.1979 1.2166 1.4236 1.443 1.5007 1.3879 1.0204 1.4089 1.4048 1.4636 1.3862 1.4555 1.089 1.3942 1.0943 1.3982 1.0862 1.4001 1.0907 1.3969 1.09 1.0881 1.514 1.1041 1.1061 1.0958 1.0981 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 4 4 9 4 4 10 8 8 9 2 2 4 5 5 7 6 6 13 6 6 14 1 1 3 10 10 15 11 11 15 13 13 14 1 1 1 17 17 25 16 16 16 27 27 28 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 6 8 8 9 18 18 10 11 11 9 12 12 4 7 7 7 19 19 13 20 20 14 21 21 3 7 7 15 22 22 15 23 23 14 24 24 17 25 26 25 26 26 27 28 29 28 29 29 117.5903 117.7585 107.556 123.8265 108.1243 115.9952 124.0799 116.6066 122.5983 120.7433 109.4028 127.6413 122.9489 119.8193 136.7021 103.3655 110.3314 122.1596 127.3992 119.1275 120.2846 120.5806 119.0624 121.5787 119.3436 122.2892 111.9309 125.7778 120.5995 119.4666 119.9339 120.6454 119.4165 119.937 119.8116 120.0174 120.1698 109.8987 108.6351 100.2224 112.7955 113.3609 111.1242 111.5164 111.4114 111.1032 107.8318 107.5971 107.175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 6 6 8 8 5 5 8 8 5 5 6 6 4 4 18 18 4 4 11 11 4 4 10 10 9 9 12 12 8 8 12 12 8 8 9 9 6 6 20 20 6 6 21 21 10 10 22 22 11 11 23 23 1 1 1 25 25 25 26 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 16 16 16 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 3 7 17 25 26 9 18 9 18 10 11 10 11 2 7 2 7 7 19 7 19 13 20 13 20 14 21 14 21 2 4 2 4 5 19 5 19 1 3 1 3 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 27 28 29 27 28 29 27 28 29 -1.1364 179.3684 -77.1627 46.6793 163.2484 -156.9639 58.3917 -11.2414 -155.8857 -171.9606 5.4368 48.3089 -134.2937 -175.593 7.6491 -32.4587 150.7834 10.5907 -172.9575 151.6913 -31.8569 176.6884 -4.2808 -0.7605 178.2703 -176.1651 5.2655 1.1273 -177.4421 -177.3233 -1.4262 3.6309 179.528 -5.5614 178.22 173.5383 -2.6803 1.8135 -177.6605 -177.114 3.412 -0.1648 179.8107 -179.1926 0.7829 -0.5769 179.8165 178.025 -1.5816 0.7081 -179.6696 -179.2673 0.355 -0.3312 -179.9529 179.2734 -0.3483 -170.565 -50.0239 69.4033 68.0528 -171.4061 -51.979 -59.3459 61.1952 -179.3776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7018 LenP2D= 23113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.93D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00558 0.00654 0.00900 0.01191 0.01267 0.01407 0.01542 0.01851 0.01995 0.02056 0.02075 0.02104 0.02107 0.02111 0.02114 0.02122 0.02133 0.02189 0.03257 0.04567 0.05093 0.05651 0.05741 0.05829 0.05865 0.11607 0.13774 0.14016 0.15262 0.15761 0.15994 0.15999 0.16000 0.16005 0.16008 0.16029 0.16096 0.20277 0.21938 0.22004 0.22533 0.22968 0.23379 0.24141 0.24791 0.24946 0.25061 0.25474 0.25878 0.27229 0.30116 0.31011 0.33045 0.33264 0.33637 0.33956 0.34134 0.34441 0.34723 0.34798 0.34934 0.34979 0.35105 0.35441 0.37064 0.38061 0.38702 0.40511 0.41676 0.41798 0.44076 0.45129 0.45603 0.45759 0.45935 0.47529 0.48318 0.52329 0.85448 1.00393 RFO step: Lambda=-1.18527360D-06. 1 2 3 0.00221676 0.00000326 0.00000000 0.00000292 0.00000236 0.00000236 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 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 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 2.62583 2.82408 2.37791 2.38731 2.65932 2.68800 2.77097 2.59038 1.92775 2.68519 2.68589 2.78912 2.63225 2.77653 2.05608 2.66353 2.06302 2.66673 2.07121 2.67368 2.07002 2.67009 2.07024 2.06901 2.89432 2.08702 2.08151 2.09017 2.08545 2.08431 2.02936 2.10809 1.89917 2.26482 1.90348 2.07724 2.21810 2.08600 2.10090 2.09623 1.89586 2.26588 2.12144 2.14783 2.33097 1.80426 1.92026 2.12608 2.23683 2.08059 2.08406 2.11837 2.09007 2.11221 2.07965 2.16197 1.96254 2.15862 2.11385 2.07539 2.09393 2.10349 2.08217 2.09738 2.08186 2.10160 2.09968 1.93010 1.89955 1.80378 1.94343 1.95493 1.92672 1.91521 1.93147 1.93360 1.89058 1.88932 1.90263 -0.03556 3.11600 -1.49618 0.64391 2.69196 -3.04711 0.49395 -0.05024 -2.79237 -2.86980 0.26017 0.45034 -2.70288 -3.10323 0.02314 -0.12352 3.00285 0.05810 -3.07990 2.75924 -0.37876 3.11912 -0.04158 -0.01089 3.11160 -3.10659 0.08919 0.02332 -3.06409 3.13517 0.01118 -0.00499 -3.12898 -0.04283 3.09487 3.09746 -0.04801 -0.05291 3.09863 3.09029 -0.04136 -0.00951 3.13782 -3.13161 0.01572 -0.01551 -3.13907 3.07291 -0.05064 0.01730 -3.13380 -3.13010 0.00200 -0.00461 -3.13671 3.11879 -0.01331 -3.04013 -0.95467 1.15783 1.12878 -3.06895 -0.95645 -1.03827 1.04719 -3.12350 -0.00012 0.00001 0.00037 0.00019 -0.00005 0.00013 -0.00004 0.00013 0.00000 -0.00002 0.00001 -0.00012 0.00030 -0.00019 -0.00004 0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00006 -0.00003 0.00006 -0.00011 0.00012 -0.00001 -0.00006 0.00008 -0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00007 0.00007 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00010 0.00009 -0.00012 0.00009 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00010 -0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00006 -0.00003 0.00004 0.00005 0.00004 0.00004 -0.00003 0.00004 -0.00005 0.00002 0.00005 0.00003 0.00006 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00008 0.00000 0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00007 0.00010 -0.00010 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00027 0.00015 0.00014 0.00001 0.00029 0.00028 -0.00083 0.00046 0.00013 -0.00014 -0.00002 0.00021 0.00002 -0.00008 -0.00002 0.00008 0.00001 -0.00003 -0.00006 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00007 -0.00005 0.00001 -0.00001 -0.00006 0.00003 0.00040 -0.00037 0.00033 -0.00006 -0.00040 -0.00054 -0.00071 -0.00003 -0.00014 0.00017 -0.00005 0.00001 0.00004 0.00013 -0.00016 0.00006 -0.00002 -0.00003 0.00004 -0.00005 0.00016 -0.00012 -0.00009 -0.00051 0.00060 -0.00003 0.00004 -0.00005 -0.00011 0.00013 -0.00002 -0.00006 0.00015 -0.00009 0.00014 -0.00007 -0.00007 -0.00039 -0.00008 -0.00008 0.00007 0.00015 0.00031 0.00027 0.00006 -0.00010 0.00005 -0.00012 -0.00016 -0.00115 0.00171 -0.00192 -0.00214 -0.00186 -0.00087 0.00288 -0.00147 0.00227 0.00223 0.00246 0.00295 0.00318 -0.00003 0.00134 -0.00074 0.00063 0.00098 0.00039 -0.00308 -0.00368 0.00020 -0.00009 -0.00002 -0.00032 -0.00014 -0.00038 0.00009 -0.00016 0.00085 -0.00074 0.00124 -0.00035 -0.00013 0.00052 -0.00048 0.00017 -0.00294 -0.00008 -0.00251 0.00035 -0.00005 0.00001 0.00024 0.00031 -0.00007 -0.00002 0.00013 0.00019 0.00006 -0.00006 0.00000 -0.00013 0.00000 0.00013 -0.00005 0.00008 -0.00050 -0.00023 -0.00046 -0.00017 0.00010 -0.00013 -0.00075 -0.00048 -0.00071 0.00011 -0.00002 0.00038 0.00035 -0.00038 -0.00006 0.00037 -0.00016 -0.00006 0.00006 0.00008 -0.00047 0.00048 -0.00033 -0.00007 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00020 -0.00001 0.00003 0.00007 -0.00009 -0.00010 -0.00031 0.00018 -0.00006 -0.00006 0.00021 0.00088 0.00040 0.00005 0.00011 -0.00016 0.00003 0.00024 -0.00027 -0.00010 0.00012 0.00000 -0.00021 0.00026 -0.00006 0.00008 0.00003 -0.00011 0.00012 -0.00013 0.00004 -0.00036 0.00032 0.00004 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00000 0.00003 0.00023 -0.00019 -0.00033 -0.00001 0.00008 0.00020 -0.00035 0.00000 0.00003 -0.00010 0.00018 0.00024 0.00029 0.00000 -0.00036 -0.00036 -0.00038 0.00005 -0.00336 0.00047 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0.00011 -0.00002 -0.00010 0.00014 -0.00005 0.00012 -0.00007 -0.00005 -0.00017 -0.00027 -0.00041 0.00006 0.00023 0.00051 -0.00008 0.00006 -0.00007 -0.00005 0.00006 0.00008 -0.00086 0.00172 -0.00229 -0.00250 -0.00224 -0.00082 -0.00048 -0.00101 -0.00067 0.00385 0.00411 0.00405 0.00430 -0.00237 0.00024 -0.00258 0.00003 0.00139 0.00077 0.00121 0.00059 0.00051 -0.00010 0.00026 -0.00035 -0.00019 -0.00098 0.00007 -0.00073 0.00362 0.00059 0.00212 -0.00091 -0.00124 -0.00057 0.00011 0.00078 -0.00086 0.00172 -0.00253 0.00005 -0.00023 -0.00024 0.00038 0.00037 -0.00042 -0.00022 0.00031 0.00051 -0.00012 -0.00023 -0.00011 -0.00023 0.00045 0.00056 0.00025 0.00037 -0.00036 -0.00043 -0.00033 0.00006 -0.00001 0.00009 -0.00083 -0.00090 -0.00080 2.62567 2.82421 2.37843 2.38767 2.65922 2.68822 2.77052 2.59067 1.92781 2.68511 2.68595 2.78887 2.63276 2.77612 2.05599 2.66361 2.06301 2.66672 2.07116 2.67367 2.07001 2.67015 2.07022 2.06900 2.89444 2.08695 2.08155 2.09022 2.08530 2.08423 2.02944 2.10790 1.89944 2.26470 1.90331 2.07760 2.21780 2.08602 2.10087 2.09624 1.89585 2.26613 2.12121 2.14786 2.33092 1.80432 1.92004 2.12632 2.23682 2.08062 2.08425 2.11814 2.09010 2.11158 2.08029 2.16159 1.96291 2.15861 2.11375 2.07550 2.09392 2.10339 2.08232 2.09733 2.08198 2.10153 2.09963 1.92993 1.89928 1.80336 1.94349 1.95516 1.92724 1.91513 1.93153 1.93353 1.89053 1.88938 1.90271 -0.03641 3.11772 -1.49847 0.64140 2.68972 -3.04793 0.49347 -0.05125 -2.79303 -2.86594 0.26428 0.45438 -2.69858 -3.10560 0.02339 -0.12611 3.00288 0.05949 -3.07913 2.76045 -0.37817 3.11963 -0.04168 -0.01063 3.11125 -3.10677 0.08821 0.02338 -3.06482 3.13879 0.01177 -0.00287 -3.12988 -0.04408 3.09430 3.09757 -0.04723 -0.05376 3.10035 3.08776 -0.04131 -0.00975 3.13758 -3.13123 0.01610 -0.01593 -3.13929 3.07323 -0.05013 0.01718 -3.13403 -3.13020 0.00177 -0.00416 -3.13615 3.11904 -0.01295 -3.04048 -0.95510 1.15750 1.12884 -3.06896 -0.95636 -1.03910 1.04629 -3.12430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000064 0.009703 0.002216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.863129e-06 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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 11 13 13 14 14 15 16 16 16 17 17 17 12 16 8 12 5 6 8 9 18 10 11 8 9 12 19 13 20 14 21 15 22 15 23 24 17 25 26 27 28 29 1.3895 1.4944 1.2583 1.2633 1.4073 1.4224 1.4663 1.3708 1.0201 1.4209 1.4213 1.4759 1.3929 1.4693 1.088 1.4095 1.0917 1.4112 1.096 1.4149 1.0954 1.413 1.0955 1.0949 1.5316 1.1044 1.1015 1.1061 1.1036 1.103 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 5 5 6 4 4 9 4 4 10 8 8 9 2 2 4 5 5 7 6 6 13 6 6 14 1 1 3 10 10 15 11 11 15 13 13 14 1 1 1 17 17 25 16 16 16 27 27 28 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 6 8 8 9 18 18 10 11 11 9 12 12 4 7 7 7 19 19 13 20 20 14 21 21 3 7 7 15 22 22 15 23 23 14 24 24 17 25 26 25 26 26 27 28 29 28 29 29 116.2738 120.7846 108.8144 129.7644 109.0616 119.0172 127.0876 119.5191 120.3725 120.105 108.6249 129.8254 121.5497 123.0616 133.5546 103.3763 110.0229 121.8157 128.1611 119.209 119.4079 121.3738 119.7523 121.021 119.155 123.8719 112.4454 123.6801 121.1144 118.9112 119.9735 120.5212 119.2997 120.171 119.282 120.4128 120.3029 110.5863 108.8362 103.3487 111.3501 112.0092 110.3931 109.7334 110.6653 110.7869 108.3224 108.2501 109.0126 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 6 6 8 8 5 5 8 8 5 5 6 6 4 4 18 18 4 4 11 11 4 4 10 10 9 9 12 12 8 8 12 12 8 8 9 9 6 6 20 20 6 6 21 21 10 10 22 22 11 11 23 23 1 1 1 25 25 25 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 12 12 16 16 16 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 3 7 17 25 26 9 18 9 18 10 11 10 11 2 7 2 7 7 19 7 19 13 20 13 20 14 21 14 21 2 4 2 4 5 19 5 19 1 3 1 3 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 27 28 29 27 28 29 27 28 -2.0373 178.5339 -85.725 36.8931 154.238 -174.5863 28.3013 -2.8785 -159.9909 -164.4273 14.9069 25.8024 -154.8633 -177.8018 1.3261 -7.0774 172.0504 3.3288 -176.4652 158.0928 -21.7012 178.7122 -2.3826 -0.6239 178.2813 -177.9943 5.1103 1.336 -175.5594 179.6318 0.6404 -0.2858 -179.2772 -2.4542 177.3232 177.4716 -2.751 -3.0312 177.5387 177.0603 -2.3698 -0.545 179.7839 -179.4279 0.9009 -0.8887 -179.8553 176.0649 -2.9017 0.991 -179.5532 -179.3413 0.1145 -0.2641 -179.7204 178.6935 -0.7629 -174.1865 -54.6985 66.3389 64.6743 -175.8378 -54.8003 -59.4886 59.9994 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:17,16,15,13,14,10,11,9,6,7,8,12,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;;s2s4s7;s5s7;s6;s6;s1s3s7;s10;s11;s13s14;s1;s16;s5;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.950553 0.000000 2.265420 4.449391 0.000000 4.290938 2.339883 4.685031 0.000000 4.593945 3.480655 4.274874 1.423592 0.000000 5.421681 2.970366 6.024203 1.443030 2.454078 0.000000 2.340897 2.475728 2.381020 2.325948 2.277045 3.664262 0.000000 2.862977 1.197880 3.737801 1.500749 2.359605 2.597249 1.463645 0.000000 3.649246 3.513932 2.926776 2.276457 1.387930 3.585898 1.386223 2.326355 0.000000 5.761841 2.897750 6.798695 2.426616 3.715920 1.408912 4.442394 3.084969 4.688095 0.000000 6.492209 4.274937 6.809597 2.497995 2.866240 1.404782 4.571761 3.772087 4.159079 2.445805 0.000000 1.368627 3.241924 1.216584 3.756752 3.663467 5.052223 1.455545 2.619735 2.497009 5.700530 5.969581 0.000000 7.057991 4.175296 8.137716 3.709301 4.863489 2.416809 5.785678 4.442910 5.952599 1.394168 2.805710 7.041221 0.000000 7.664884 5.219882 8.151631 3.758246 4.259158 2.415943 5.888788 4.943618 5.553454 2.804343 1.398241 7.263359 2.419989 0.000000 7.916959 5.186931 8.743065 4.233190 5.086997 2.792801 6.404605 5.220630 6.319690 2.427219 2.428479 7.732995 1.400139 1.396881 0.000000 1.465434 4.306682 2.710838 5.753556 5.977069 6.876513 3.705415 4.326664 4.909209 7.167882 7.928039 2.424549 8.434740 9.088454 9.319807 0.000000 2.439287 5.115302 3.130358 6.410278 6.497006 7.434791 4.354406 5.059488 5.419093 7.832387 8.314297 3.093055 9.021853 9.445387 9.770321 1.514037 0.000000 5.541415 4.331536 5.048482 2.083591 1.020446 2.776816 3.209173 3.268504 2.134224 4.061152 2.879230 4.553931 5.067173 4.191114 5.124550 6.907791 7.459160 0.000000 4.183767 4.555623 2.824424 3.311559 2.172858 4.559914 2.222903 3.385605 1.089002 5.730112 4.948529 2.861975 6.960183 6.342593 7.226802 5.245730 5.642313 2.586334 0.000000 5.231733 2.290960 6.517543 2.631115 4.044945 2.176628 4.254367 2.811920 4.768363 1.094346 3.436297 5.362011 2.166495 3.898563 3.421350 6.580455 7.384035 4.511071 5.844821 0.000000 6.594723 4.785105 6.561162 2.768007 2.566594 2.179746 4.513854 4.051261 3.826493 3.437726 1.086184 5.880323 3.891349 2.150206 3.405616 7.996738 8.281315 2.439015 4.427390 4.344014 0.000000 7.551883 4.620803 8.842354 4.576515 5.824175 3.405838 6.528014 5.112110 6.837133 2.151566 3.896343 7.697042 1.090664 3.408341 2.161936 8.865353 9.505940 6.059244 7.875508 2.487477 4.981858 0.000000 8.539177 6.229945 8.863602 4.645668 4.908061 3.403537 6.688676 5.872517 6.208802 3.894283 2.154098 8.054720 3.408220 1.089954 2.158451 9.948084 10.210912 4.717813 6.882784 4.988469 2.465998 4.308946 0.000000 8.937697 6.178681 9.814252 5.320906 6.151106 3.880871 7.483193 6.282694 7.396969 3.410761 3.413474 8.796971 2.160685 2.159373 1.088075 10.320767 10.740987 6.140495 8.288561 4.317216 4.300425 2.488715 2.487657 0.000000 2.097763 4.943572 2.517021 6.160497 6.233630 7.406368 3.992468 4.819127 5.045797 7.772062 8.457800 2.614854 9.095411 9.686963 9.977227 1.104117 2.192428 7.083710 5.213428 7.175112 8.460468 9.556091 10.539086 11.008806 0.000000 1.986548 4.303172 3.723759 6.101710 6.550621 7.116531 4.311085 4.612837 5.620451 7.191450 8.266944 3.233416 8.404060 9.336946 9.404863 1.106135 2.200903 7.489362 6.091722 6.479873 8.471167 8.703011 10.256007 10.364435 1.822883 0.000000 3.397131 6.085799 4.018180 7.486069 7.583850 8.501486 5.421116 6.109300 6.480116 8.842521 9.395006 4.111657 10.013148 10.505786 10.793342 2.170302 1.095841 8.539050 6.649798 8.346021 9.370677 10.446001 11.273349 11.746634 2.606305 2.561017 0.000000 2.638104 4.806065 3.697689 6.193038 6.399178 7.047761 4.392313 4.863489 5.489748 7.381957 7.878023 3.390550 8.476029 8.913801 9.189956 2.170700 1.098079 7.399211 5.846938 6.985154 7.899804 8.934866 9.662473 10.112659 3.102759 2.571942 1.773024 0.000000 2.785891 5.455892 2.620535 6.363936 6.210212 7.449333 4.203705 5.157780 5.042162 8.035047 8.201600 2.928808 9.246356 9.396449 9.874296 2.168763 1.100591 7.124528 5.077868 7.704111 8.025874 9.837883 10.086537 10.868475 2.503896 3.112554 1.772403 1.769411 0.000000 1.2273618 0.2205578 0.1988384 -10.02228 -10.01126 -9.97883 -9.96161 -9.94678 -9.92785 -9.91683 -9.91353 -9.90910 -9.90672 -9.90606 -9.88155 -1.01864 -1.00141 -0.96683 -0.93482 -0.82089 -0.77229 -0.75074 -0.69838 -0.68914 -0.68141 -0.62326 -0.59236 -0.57516 -0.55961 -0.53500 -0.52255 -0.49114 -0.47718 -0.45564 -0.44589 -0.43064 -0.42815 -0.40968 -0.40584 -0.39739 -0.39441 -0.38698 -0.38120 -0.36592 -0.35794 -0.34242 -0.34149 -0.33775 -0.32514 -0.31448 -0.31368 -0.28567 -0.27835 -0.24700 -0.23844 -0.22981 -0.22585 -0.21740 -0.19537 -0.08428 -0.04475 -0.04259 -0.02174 0.02356 0.05963 0.07494 0.08145 0.08817 0.09996 0.10527 0.10677 0.11893 0.12518 0.12956 0.14116 0.15265 0.15588 0.16234 0.16641 0.17021 0.18449 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0.32417 0.80497 0.89484 0.88325 -0.05827 -0.00638 -0.01998 1.17417 0.81399 0.74300 0.45534 0.90068 0.89037 0.88045 -0.00150 -0.08783 0.23345 1.17449 0.81383 0.79094 0.21428 0.84939 0.86648 0.80218 0.08874 0.09472 0.14346 1.17440 0.81409 0.76504 0.53728 0.81696 0.97681 0.78641 0.03958 0.14711 0.19210 1.17434 0.81408 0.75374 0.54259 0.92362 0.86036 0.85042 0.08267 0.13239 0.20588 1.17431 0.81411 0.74841 0.52590 0.90981 0.88603 0.85149 0.07088 0.24063 0.17746 1.17447 0.81385 0.80325 0.18056 0.92806 0.81278 0.76908 0.07009 0.08171 0.14820 1.17439 0.81411 0.75647 0.51967 0.90484 0.87371 0.84102 0.00577 0.18786 0.14780 1.17439 0.81413 0.75623 0.51165 0.90653 0.86276 0.85069 0.05998 0.08849 0.18046 1.17437 0.81416 0.75503 0.51755 0.92563 0.86044 0.83926 0.15693 0.09640 0.11091 1.17442 0.81419 0.75311 0.59059 0.70963 0.94374 0.93357 0.06669 0.16342 0.10485 1.17419 0.81439 0.72785 0.66991 0.92750 0.94007 0.86802 0.21922 0.23065 0.12062 0.49014 0.18270 0.50541 0.19687 0.50680 0.20341 0.51903 0.23234 0.51772 0.24793 0.51844 0.25056 0.51884 0.24623 0.51176 0.26473 0.51431 0.26193 0.51146 0.26745 0.51005 0.25679 0.50888 0.23476 -2.3856 2.8471 -0.9831 3.8423 -88.5533 -89.4540 -99.1328 -8.6965 2.1573 -1.0567 3.8268 2.9260 -6.7528 -8.6965 2.1573 -1.0567 -30.8259 66.4985 -42.7732 -14.1730 -54.3443 -18.7210 0.3729 10.7888 -14.0019 15.1032 -5422.6510 -823.2275 -377.1394 -70.7682 176.4469 58.6293 55.1477 56.0669 62.4020 -1077.5567 -1026.6290 -210.6206 -25.7102 -2.8467 26.1073 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 0 220.13999999999993 AuxInfo=1/0/N:17,16,15,13,14,10,11,9,6,7,8,12,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;;s2s4s7;s5s7;s6;s6;s1s3s7;s10;s11;s13s14;s1;s16;s5;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009565 0.000000 2.341679 4.540214 0.000000 4.333555 2.397239 4.685100 0.000000 4.627037 3.533932 4.242955 1.407251 0.000000 5.563680 3.065752 6.096570 1.422427 2.460214 0.000000 2.376665 2.514208 2.411099 2.308658 2.264239 3.708448 0.000000 2.949611 1.258337 3.804605 1.466335 2.336978 2.615658 1.475940 0.000000 3.680860 3.571209 2.902227 2.262595 1.370768 3.604969 1.392927 2.330627 0.000000 5.884652 2.982739 6.878882 2.456443 3.735236 1.420944 4.478647 3.107456 4.710868 0.000000 6.743131 4.425155 6.947580 2.467357 2.878753 1.421310 4.680712 3.841457 4.210493 2.462765 0.000000 1.389529 3.291117 1.263312 3.758192 3.656629 5.133549 1.469274 2.667372 2.498143 5.771852 6.136065 0.000000 7.261820 4.306069 8.269163 3.739570 4.888438 2.441397 5.863018 4.504692 5.993326 1.409478 2.821706 7.171412 0.000000 7.972761 5.403877 8.330532 3.752656 4.280381 2.449939 6.022589 5.040613 5.616406 2.834479 1.411171 7.470171 2.440042 0.000000 8.207666 5.366123 8.923366 4.256340 5.120228 2.834189 6.529537 5.318517 6.384086 2.459559 2.452159 7.927898 1.414850 1.412952 0.000000 1.494440 4.405770 2.770812 5.819396 6.018157 7.055366 3.755105 4.443008 4.941163 7.339195 8.222575 2.450015 8.700777 9.456748 9.678558 0.000000 2.487733 5.096313 3.350343 6.477012 6.637178 7.661922 4.466831 5.149027 5.572465 8.001893 8.728401 3.217794 9.315513 9.948528 10.221586 1.531609 0.000000 5.593306 4.412200 5.035416 2.100883 1.020121 2.699423 3.227524 3.269513 2.146197 4.035537 2.687425 4.572572 4.999740 4.004366 4.999759 6.965249 7.614852 0.000000 4.208420 4.612548 2.776098 3.295104 2.152986 4.569009 2.235372 3.393036 1.088030 5.742248 4.985164 2.862020 6.985570 6.386975 7.272633 5.259699 5.837077 2.582661 0.000000 5.253837 2.297529 6.549365 2.673650 4.056880 2.175843 4.238392 2.789132 4.769019 1.091702 3.447092 5.363301 2.186464 3.926008 3.454341 6.651743 7.388376 4.537965 5.838897 0.000000 6.858955 4.930506 6.703422 2.722325 2.582100 2.197059 4.636187 4.120853 3.890096 3.461163 1.096040 6.061063 3.916125 2.167886 3.436909 8.298560 8.733703 2.195393 4.480026 4.359017 0.000000 7.729587 4.729310 8.965974 4.616453 5.850088 3.430183 6.591249 5.165165 6.872469 2.163193 3.917076 7.809317 1.095407 3.434742 2.179521 9.111186 9.748466 6.015328 7.895826 2.507604 5.011256 0.000000 8.886044 6.426933 9.062687 4.632982 4.926886 3.439412 6.839245 5.979140 6.277188 3.929926 2.169032 8.289217 3.436410 1.095523 2.180028 10.361813 10.799232 4.496554 6.932037 5.021365 2.481732 4.345489 0.000000 9.259016 6.370624 10.016594 5.351158 6.189609 3.929055 7.621946 6.393000 7.468969 3.450019 3.444274 9.014009 2.183784 2.180899 1.094871 10.720497 11.245932 6.011993 8.340604 4.359506 4.338541 2.516372 2.516017 0.000000 2.125747 5.102065 2.447886 6.206313 6.196314 7.528216 3.999278 4.935650 4.992005 7.926356 8.640904 2.577503 9.319125 9.932949 10.244986 1.104401 2.190245 7.069795 5.106379 7.287169 8.628208 9.785170 10.803302 11.309639 0.000000 2.051030 4.526780 3.758868 6.257567 6.642568 7.394698 4.402394 4.821567 5.678281 7.476711 8.658281 3.270174 8.795659 9.815971 9.886994 1.101488 2.196260 7.588466 6.102189 6.665387 8.858093 9.080805 10.779255 10.894156 1.811289 0.000000 3.441911 6.110922 4.165421 7.562416 7.706106 8.750108 5.516914 6.216967 6.599597 9.049532 9.831202 4.198958 10.356865 11.047676 11.295542 2.170991 1.106069 8.672465 6.791209 8.391522 9.835484 10.747445 11.903817 12.312858 2.559039 2.533704 0.000000 2.709136 4.746514 4.021015 6.335051 6.679467 7.384173 4.597349 4.994590 5.782083 7.607688 8.463915 3.601878 8.850309 9.598493 9.781506 2.180987 1.103574 7.688701 6.205461 6.978745 8.551811 9.222863 10.464667 10.764943 3.104811 2.549799 1.791287 0.000000 2.803189 5.348558 2.888618 6.350819 6.306708 7.583964 4.278010 5.165491 5.179241 8.107759 8.518082 3.045294 9.428762 9.788625 10.207715 2.182069 1.102971 7.247023 5.297154 7.624988 8.389774 9.969445 10.562923 11.249132 2.510924 3.109353 1.789982 1.796523 0.000000 1.3151437 0.2100524 0.1871749 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6952 LenP2D= 22847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.13D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.220300057804 -797.770610861839 0.449689195964 -798.352444649040 -0.581833787201 -798.595843090018 -0.243398440978 -798.605167057898 -0.009323967880 -798.612717178124 -0.007550120226 -798.613754618663 -0.001037440539 -798.613872384267 -0.000117765604 -798.613916444452 -0.000044060185 -798.613921896355 -0.000005451903 -798.613944375018 -0.000022478663 -798.613944172422 0.000000202596 -798.613944638383 -0.000000465961 -798.613944658766 -0.000000020382 -798.613944703182 -0.000000044417 -798.613944705367 -0.000000002185 -798.613944705465 -0.000000000098 -798.613944705470 -0.000000000006 -798.613944705468 0.000000000003 -798.613944705 19 7.956177649872e+02 -4.146839570790e+03 1.411743930339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.38574013e-01 1.12012580e+00 -3.86800228e-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 8 8 8 7 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 -0.016624085 -0.012952992 0.006663741 0.003622760 -0.082142416 0.025460480 0.045010823 0.049946474 -0.018532620 -0.003039550 0.004223555 -0.019737863 0.010052157 -0.000297174 0.008540772 0.016736138 0.003331191 0.011630727 -0.003485562 0.001086397 0.000228885 -0.010070608 0.074643233 -0.016236981 -0.009162000 -0.000354010 -0.006876019 0.006303580 -0.005538976 0.008734160 0.002971954 0.005881631 -0.002318512 -0.031922283 -0.028565801 0.013206806 -0.003393464 -0.008485118 0.003556009 -0.005895823 0.004646867 -0.006691210 -0.010658213 -0.004746577 -0.000769286 -0.000180174 -0.006849014 0.008823021 0.003714019 0.001949080 -0.010112749 -0.000940968 0.003278975 -0.001003851 -0.001250257 0.000948540 0.001049729 -0.001244369 0.002636085 -0.001165238 0.003490484 0.004288880 -0.002598943 -0.000735369 -0.002428822 0.001861079 -0.002158098 0.001691404 -0.002760670 -0.004672367 -0.001432686 -0.000704476 0.002708676 -0.001105547 -0.000597352 0.007528531 0.001162107 -0.002102217 0.005655875 -0.003068093 0.001225260 -0.003097354 -0.004002101 0.000614748 0.000735548 0.002254904 0.000612568 0.082142416 0.016224949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.629375428221 -798.629453120158 -0.000077691937 -798.629450025526 0.000003094632 -798.629453632593 -0.000003607066 -798.629515245633 -0.000061613040 -798.629515170390 0.000000075243 -798.629515395350 -0.000000224961 -798.629515460647 -0.000000065296 -798.629515496966 -0.000000036319 -798.629515497486 -0.000000000520 -798.629515497564 -0.000000000078 -798.629515497593 -0.000000000030 -798.629515497608 -0.000000000015 -798.629515498 13 7.948931605884e+02 -4.117223905146e+03 1.397321021486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85923 0.95416 0.90268 1.07369 1.09801 1.23816 0.26839 0.26770 0.44950 1.13252 0.85916 0.97463 0.86235 1.30098 1.02509 1.05252 0.43046 0.21971 0.37442 1.13252 0.85918 0.97263 0.85844 1.18751 1.14268 1.04771 0.34429 0.34678 0.39057 1.15926 0.83090 0.82793 0.76185 0.99619 0.87575 1.17172 0.14210 0.07221 0.41678 1.15916 0.83117 0.83722 0.70237 1.00613 0.90668 1.17993 0.10445 0.09294 0.43144 1.17437 0.81413 0.76653 0.29844 0.80079 0.91850 0.86434 -0.09155 -0.05686 0.05214 1.17420 0.81403 0.74159 0.48162 0.89633 0.88562 0.87372 -0.02400 -0.09974 0.25563 1.17452 0.81395 0.78644 0.21071 0.83415 0.86813 0.79250 0.10493 0.08195 0.16420 1.17438 0.81411 0.76489 0.52433 0.81773 0.98870 0.78426 0.03684 0.13816 0.19436 1.17436 0.81410 0.75352 0.55553 0.94077 0.87391 0.80844 0.08176 0.13890 0.20786 1.17433 0.81414 0.74650 0.53845 0.91370 0.88646 0.83206 0.07610 0.22137 0.20748 1.17458 0.81388 0.80154 0.23145 0.91236 0.79770 0.75134 0.06345 0.07874 0.15712 1.17442 0.81413 0.75677 0.53421 0.91097 0.88766 0.80300 -0.02257 0.16182 0.19193 1.17442 0.81415 0.75631 0.52495 0.91527 0.87591 0.81088 0.05049 0.08635 0.19332 1.17441 0.81419 0.75474 0.53243 0.93537 0.86524 0.80645 0.14165 0.06453 0.16177 1.17444 0.81419 0.75109 0.60414 0.68100 0.96302 0.92998 0.06454 0.15584 0.12025 1.17423 0.81440 0.72802 0.67432 0.91729 0.93029 0.86974 0.20397 0.22428 0.13249 0.48655 0.18083 0.50487 0.19540 0.50577 0.19157 0.51671 0.25586 0.51500 0.25267 0.51560 0.25502 0.51518 0.25140 0.51040 0.25953 0.51581 0.25867 0.50748 0.27871 0.50809 0.25775 0.50861 0.24467 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 O O O N 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 -0.243933 -0.231833 -0.282306 -0.254695 -0.251480 0.459167 0.000990 0.168544 -0.237748 -0.349135 -0.410589 0.217847 -0.212338 -0.202053 -0.250774 -0.258493 -0.669027 0.332619 0.299739 0.302664 0.227430 0.232326 0.229376 0.233420 0.230065 0.225521 0.213814 0.234164 0.246718 0.00000 -1.22835904e+00 1.29323763e+00 -1.97053098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1222 3.2871 -0.5009 4.5611 -84.6917 -91.4184 -100.0527 -10.3076 2.0302 -2.2407 7.3626 0.6358 -7.9984 -10.3076 2.0302 -2.2407 -31.5678 71.4354 -27.4487 -19.4768 -50.9487 -4.9358 6.8607 11.9258 -9.9222 16.8932 -5586.0014 -856.7615 -287.5248 -97.8620 162.7713 98.0692 62.1295 61.7836 79.0631 -1148.1440 -1108.2716 -197.7138 -40.9454 6.3458 36.7179 0 -798.6295155 4.005E-9 1.373E-4 5.4738881,0.4727209,-5.9466091,-7.6634316,1.5093777,-1.66588 C01 [X(C12H12N2O3)] -1.228359 1.2932376 -0.1970531 @ 0.000060688 0.000167049 0.000016270 -0.000006651 -0.000336193 0.000203393 0.000182432 0.000128429 0.000081862 0.000345060 0.000046675 0.000067077 -0.000291075 -0.000118836 0.000074486 -0.000103004 -0.000002180 0.000032389 0.000184117 -0.000417717 0.000116622 0.000022814 0.000388006 -0.000374257 0.000044455 0.000428062 0.000049913 0.000046076 0.000129538 0.000031447 -0.000099188 -0.000031309 -0.000136953 -0.000441532 -0.000272968 -0.000205836 -0.000039814 -0.000060277 0.000025363 -0.000010069 0.000032358 0.000003315 0.000028182 -0.000004464 0.000015140 0.000157447 0.000004163 0.000071269 -0.000064376 -0.000025602 -0.000057620 0.000024675 0.000041072 -0.000102417 0.000005295 -0.000042715 0.000027975 -0.000030728 -0.000033295 -0.000007919 0.000078002 -0.000014373 0.000068559 -0.000010945 0.000013849 0.000002116 -0.000004882 -0.000013149 0.000014320 0.000007965 -0.000008652 -0.000010534 -0.000048610 0.000019138 -0.000048540 -0.000084474 -0.000024342 0.000013326 0.000009060 -0.000010227 -0.000008685 0.000045476 0.000041304 0.000017083 -0.000006397 -0.000023344 0.000020838 220.13999999999993 AuxInfo=1/0/N:17,16,15,13,14,10,11,9,6,7,8,12,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;;s2s4s7;s5s7;s6;s6;s1s3s7;s10;s11;s13s14;s1;s16;s5;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000223722 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,16,15,13,14,10,11,9,6,7,8,12,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;;s2s4s7;s5s7;s6;s6;s1s3s7;s10;s11;s13s14;s1;s16;s5;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27232.inp" -scrdir="/scratch/" chk=000223722-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 000223722 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 16 16 16 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000485 0.000148 0.049023 0.014638 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.253074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1126.3801780743 194 456 194 61 61 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 29 29 29 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 0 220.13999999999993 AuxInfo=1/0/N:17,16,15,13,14,10,11,9,6,7,8,12,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;;s2s4s7;s5s7;s6;s6;s1s3s7;s10;s11;s13s14;s1;s16;s5;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009565 0.000000 2.341678 4.540214 0.000000 4.333555 2.397239 4.685100 0.000000 4.627037 3.533932 4.242955 1.407251 0.000000 5.563680 3.065752 6.096571 1.422427 2.460214 0.000000 2.376665 2.514208 2.411099 2.308658 2.264238 3.708448 0.000000 2.949611 1.258337 3.804605 1.466335 2.336978 2.615658 1.475940 0.000000 3.680860 3.571209 2.902227 2.262595 1.370768 3.604970 1.392927 2.330628 0.000000 5.884652 2.982739 6.878881 2.456444 3.735237 1.420943 4.478647 3.107455 4.710868 0.000000 6.743131 4.425156 6.947580 2.467358 2.878753 1.421311 4.680712 3.841458 4.210494 2.462766 0.000000 1.389529 3.291118 1.263311 3.758192 3.656629 5.133549 1.469274 2.667372 2.498143 5.771853 6.136065 0.000000 7.261820 4.306069 8.269163 3.739570 4.888438 2.441396 5.863018 4.504692 5.993326 1.409478 2.821707 7.171412 0.000000 7.972761 5.403877 8.330531 3.752656 4.280380 2.449939 6.022588 5.040613 5.616406 2.834479 1.411171 7.470171 2.440042 0.000000 8.207666 5.366123 8.923366 4.256340 5.120228 2.834188 6.529537 5.318517 6.384086 2.459559 2.452159 7.927898 1.414850 1.412952 0.000000 1.494441 4.405770 2.770812 5.819397 6.018158 7.055367 3.755106 4.443008 4.941164 7.339195 8.222576 2.450016 8.700778 9.456748 9.678559 0.000000 2.487733 5.096313 3.350343 6.477012 6.637179 7.661923 4.466832 5.149027 5.572466 8.001893 8.728402 3.217795 9.315513 9.948528 10.221586 1.531610 0.000000 5.593306 4.412200 5.035416 2.100882 1.020121 2.699423 3.227523 3.269513 2.146196 4.035537 2.687425 4.572572 4.999740 4.004366 4.999759 6.965249 7.614852 0.000000 4.208419 4.612548 2.776098 3.295103 2.152987 4.569010 2.235371 3.393036 1.088029 5.742248 4.985164 2.862019 6.985570 6.386975 7.272633 5.259699 5.837077 2.582661 0.000000 5.253837 2.297529 6.549364 2.673650 4.056880 2.175843 4.238391 2.789131 4.769019 1.091702 3.447092 5.363301 2.186464 3.926008 3.454341 6.651743 7.388376 4.537964 5.838897 0.000000 6.858955 4.930507 6.703422 2.722325 2.582100 2.197060 4.636187 4.120854 3.890096 3.461163 1.096039 6.061063 3.916125 2.167886 3.436909 8.298560 8.733704 2.195393 4.480026 4.359017 0.000000 7.729587 4.729310 8.965973 4.616453 5.850088 3.430182 6.591249 5.165165 6.872469 2.163192 3.917076 7.809317 1.095406 3.434742 2.179521 9.111186 9.748466 6.015328 7.895826 2.507604 5.011256 0.000000 8.886044 6.426933 9.062687 4.632982 4.926886 3.439411 6.839244 5.979140 6.277188 3.929925 2.169032 8.289217 3.436410 1.095523 2.180028 10.361813 10.799233 4.496554 6.932037 5.021365 2.481731 4.345489 0.000000 9.259015 6.370624 10.016594 5.351158 6.189608 3.929055 7.621945 6.393000 7.468969 3.450019 3.444274 9.014009 2.183783 2.180899 1.094871 10.720497 11.245932 6.011993 8.340604 4.359505 4.338541 2.516372 2.516017 0.000000 2.125747 5.102065 2.447885 6.206313 6.196314 7.528216 3.999278 4.935650 4.992004 7.926355 8.640904 2.577503 9.319125 9.932948 10.244986 1.104401 2.190245 7.069794 5.106377 7.287169 8.628208 9.785169 10.803302 11.309638 0.000000 2.051030 4.526780 3.758867 6.257567 6.642568 7.394698 4.402395 4.821567 5.678281 7.476711 8.658281 3.270174 8.795659 9.815971 9.886994 1.101487 2.196260 7.588466 6.102188 6.665387 8.858093 9.080805 10.779255 10.894155 1.811289 0.000000 3.441911 6.110922 4.165420 7.562416 7.706106 8.750108 5.516914 6.216967 6.599597 9.049532 9.831202 4.198958 10.356865 11.047676 11.295542 2.170990 1.106069 8.672464 6.791208 8.391522 9.835484 10.747444 11.903817 12.312858 2.559039 2.533703 0.000000 2.709136 4.746513 4.021014 6.335051 6.679466 7.384173 4.597349 4.994590 5.782083 7.607687 8.463915 3.601878 8.850308 9.598493 9.781505 2.180987 1.103574 7.688700 6.205460 6.978744 8.551810 9.222862 10.464666 10.764942 3.104811 2.549799 1.791287 0.000000 2.803189 5.348558 2.888617 6.350819 6.306708 7.583965 4.278010 5.165491 5.179241 8.107759 8.518083 3.045294 9.428762 9.788625 10.207716 2.182069 1.102971 7.247023 5.297154 7.624988 8.389774 9.969445 10.562923 11.249132 2.510923 3.109353 1.789982 1.796524 0.000000 C12H12N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:17,16,15,13,14,10,11,9,6,7,8,12,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29OO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;;s2s4s7;s5s7;s6;s6;s1s3s7;s10;s11;s13s14;s1;s16;s5;s9;s10;s11;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3151435 0.2100524 0.1871749 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= 8001 NPrTT= 41434 LenC2= 6952 LenP2D= 22847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.13D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.218742799661 -797.234529377456 0.984213422205 -798.114368182190 -0.879838804734 -798.588940654281 -0.474572472091 -798.596869776675 -0.007929122394 -798.625564766036 -0.028694989361 -798.629008180196 -0.003443414160 -798.629442760098 -0.000434579902 -798.629486520785 -0.000043760687 -798.629496656779 -0.000010135993 -798.629527812070 -0.000031155291 -798.629526763790 0.000001048280 -798.629528253659 -0.000001489869 -798.629528240219 0.000000013440 -798.629528306028 -0.000000065809 -798.629528314007 -0.000000007979 -798.629528314190 -0.000000000183 -798.629528314186 0.000000000004 -798.629528314204 -0.000000000018 -798.629528314 19 7.948931148833e+02 -4.117223851516e+03 1.397321030244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614141. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 5.53D+02 1.67D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.02D+02 2.42D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 5.79D-01 8.54D-02. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 4.13D-04 2.01D-03. 70 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 7.41D-08 2.47D-05. 12 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 8.99D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.08D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.462 -2.957 157.366 9.090 9.413 77.663 420.958 4.307 368.024 26.606 33.808 120.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1523.500S Sun Dec 3 07:00:59 2017 -18.79308 -18.74618 -18.73690 -14.10727 -14.09436 -10.02437 -10.01168 -9.97845 -9.97262 -9.94641 -9.92989 -9.92678 -9.92286 -9.91787 -9.91564 -9.91398 -9.88501 -1.00649 -0.99441 -0.93711 -0.91632 -0.82937 -0.77514 -0.75138 -0.69623 -0.69035 -0.68619 -0.62403 -0.60047 -0.57560 -0.56243 -0.54466 -0.52859 -0.49349 -0.47808 -0.45041 -0.45016 -0.43975 -0.42813 -0.40922 -0.40545 -0.39996 -0.39030 -0.38753 -0.37867 -0.35712 -0.35212 -0.34329 -0.33532 -0.33302 -0.32507 -0.31864 -0.31590 -0.28348 -0.28169 -0.24351 -0.24080 -0.22720 -0.22232 -0.20946 -0.19428 -0.08312 -0.05517 -0.05155 -0.01942 0.01543 0.05440 0.06557 0.07264 0.08177 0.09453 0.10417 0.10462 0.11364 0.12043 0.12495 0.13822 0.15086 0.15252 0.15935 0.16460 0.16640 0.17880 0.19745 0.20275 0.20466 0.20658 0.21203 0.23227 0.23638 0.23890 0.25378 0.26047 0.26697 0.27306 0.27814 0.28855 0.29769 0.30173 0.30495 0.30802 0.31743 0.32508 0.32671 0.34202 0.34574 0.35623 0.35641 0.36591 0.37266 0.37937 0.38492 0.38739 0.39173 0.40946 0.42003 0.42361 0.43585 0.44251 0.45181 0.46200 0.46874 0.48280 0.50642 0.51541 0.52083 0.52743 0.53558 0.56749 0.59225 0.60792 0.61693 0.62283 0.63154 0.64527 0.69107 0.70037 0.71197 0.73649 0.74859 0.78309 0.80451 0.81536 0.83374 0.84313 0.85565 0.88532 0.89256 0.90023 0.90546 0.92961 0.94148 0.95199 0.97053 0.99113 1.01436 1.02307 1.03540 1.03731 1.08861 1.09259 1.10005 1.11760 1.12756 1.14313 1.15605 1.20738 1.23776 1.26993 1.28155 1.32080 1.40558 1.44975 1.48414 1.67043 1.71817 1.77444 22.25890 22.31355 22.49890 22.53105 22.54242 22.54643 22.58713 22.61833 22.62259 22.66362 22.68592 22.75707 31.39550 31.48654 41.52325 41.56763 41.57369 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 O O O N 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 -0.243883 -0.231866 -0.282295 -0.254715 -0.251488 0.459343 0.001036 0.168615 -0.237849 -0.349319 -0.410544 0.217809 -0.212310 -0.202122 -0.250773 -0.258651 -0.668957 0.332628 0.299758 0.302701 0.227416 0.232316 0.229408 0.233420 0.230096 0.225539 0.213815 0.234157 0.246713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.243883 -0.231866 -0.282295 -0.254715 0.081140 0.459343 0.001036 0.168615 0.061909 -0.046618 -0.183128 0.217809 0.020007 0.027287 -0.017353 0.196985 0.025729 0.00000 1.28253792e+00 1.25264461e+00 -7.57568025e-02 2.54461931e+02 -2.95704200e+00 1.57366367e+02 9.08976434e+00 9.41250038e+00 7.76626924e+01 -6.9955 0.0003 0.0004 0.0005 1.5430 8.9869 32.3683 40.1446 58.4003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3551 39.7597 58.3729 62.8158 83.2293 94.5947 151.5597 173.2075 218.3005 253.5037 275.5238 283.4154 305.2645 334.5636 363.8408 398.1634 407.9474 416.4904 457.9951 498.1430 550.1783 611.1662 622.0320 671.9210 675.3368 692.8297 723.2159 747.3698 749.4661 761.1986 816.6427 824.2988 833.5007 863.3156 877.6184 904.6513 968.3880 983.2406 990.9736 994.6530 1011.2003 1030.7300 1071.0242 1093.9168 1096.3832 1102.6666 1157.2911 1175.4871 1192.0349 1211.7358 1275.0344 1280.5044 1310.2937 1330.6513 1332.9562 1365.5597 1380.8845 1390.6722 1445.0791 1455.9337 1457.7310 1463.5392 1485.6296 1490.1614 1562.4915 1589.4914 1600.4168 1613.0405 1655.3967 2992.3817 3029.1416 3088.0480 3094.0854 3119.9812 3126.7642 3138.4890 3149.8237 3168.4781 3193.7104 3236.3875 3567.7461 4.7218 3.6741 5.4784 5.9141 4.3095 3.6477 4.2203 5.1031 1.3422 4.5216 6.5325 6.3745 2.8850 6.4706 4.4356 1.9757 2.3281 4.9246 3.2696 3.2049 3.0319 6.1953 6.0355 8.8812 7.0493 2.0630 6.3748 4.7902 3.8085 1.7870 1.3978 3.5100 1.2979 1.5422 4.8009 1.4165 1.3659 5.0732 3.7635 1.4336 3.0699 2.0476 2.1309 2.5258 1.6681 3.4395 1.6980 1.0520 1.1999 1.8876 2.2733 1.1491 3.1271 1.5865 2.5485 1.5947 7.5558 1.2372 2.4061 1.8063 1.3027 1.0447 1.0532 2.5062 6.3649 6.4602 9.0170 6.2880 12.1649 1.0361 1.0599 1.0974 1.1026 1.1059 1.0861 1.0881 1.0941 1.0997 1.0959 1.0999 1.0816 0.0029 0.0034 0.0110 0.0137 0.0176 0.0192 0.0571 0.0902 0.0377 0.1712 0.2922 0.3017 0.1584 0.4267 0.3460 0.1845 0.2283 0.5033 0.4041 0.4686 0.5407 1.3634 1.3759 2.3624 1.8942 0.5834 1.9645 1.5764 1.2604 0.6101 0.5493 1.4052 0.5312 0.6772 2.1786 0.6830 0.7547 2.8897 2.1775 0.8357 1.8495 1.2817 1.4402 1.7808 1.1814 2.4640 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