Gaussian 09 GINC-KIMIK2131 CBGUSER 000053021 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.03449999999987 0 1 AuxInfo=1/0/N:7,8,13,14,11,12,6,5,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:30BrO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s3s6;s4;s10;s10;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-981.inp" -scrdir="/scratch/" chk=000053021.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053021 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 79 16 14 14 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 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 9 4 9 25 10 26 6 7 8 16 9 17 18 19 20 21 22 23 24 11 12 13 27 14 28 15 29 15 30 1.8899 1.2283 1.3646 1.383 1.0142 1.4002 1.0118 1.5358 1.5308 1.5299 1.0973 1.5203 1.0971 1.0973 1.0943 1.0953 1.0955 1.0955 1.095 1.0952 1.3999 1.4 1.3949 1.0874 1.3949 1.0867 1.3949 1.0869 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 3 10 6 6 6 7 7 8 5 5 5 9 9 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 3 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 25 25 10 26 26 7 8 16 8 16 16 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 6 6 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 118.2832 116.3757 125.307 119.4161 117.5709 120.4828 111.3012 110.0688 109.1828 109.7229 108.1619 108.3315 113.657 109.9305 109.5172 106.8329 109.5826 107.0904 111.6762 110.6399 111.2136 107.2891 107.9651 107.8819 111.3648 110.7387 110.8039 108.0476 108.0173 107.7305 125.3182 123.2755 111.3932 120.3604 120.3576 119.282 120.3579 120.4303 119.2118 120.3594 122.0516 117.5882 120.0042 119.0855 120.9103 119.9996 119.095 120.9054 120.056 119.9471 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 25 25 4 4 25 25 3 3 26 26 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 5 5 17 17 18 18 4 4 12 12 4 4 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 26 10 26 2 6 2 6 11 12 11 12 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 13 103.6255 -94.3165 -78.3849 83.6731 -0.0039 178.7119 -177.7968 0.9191 165.9392 -14.0966 4.4129 -175.623 -60.948 179.3733 61.9743 177.1763 57.4976 -59.9014 58.3844 -61.2943 -178.6933 62.4925 -178.071 -58.192 -175.4313 -55.9949 63.8842 -57.4464 61.99 -178.1309 61.4313 -58.8228 -178.309 -61.377 178.3689 58.8827 -179.2564 60.4895 -58.9967 -32.2212 149.032 89.2017 -89.545 -155.1076 26.1457 179.9683 -0.0216 0.0038 -179.9862 -179.9637 -0.3056 0.0009 179.6589 -0.0066 179.9801 179.9835 -0.0297 -0.0028 179.9385 -179.6757 0.2656 179.9261 0.0047 -0.0604 -179.9818 -179.9215 0.0 0.1383 -179.9402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 7140 NPrTT= 35590 LenC2= 6514 LenP2D= 21443. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.47D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00330 0.00360 0.00364 0.00460 0.00690 0.01365 0.01773 0.01954 0.02018 0.02100 0.02122 0.02137 0.02146 0.02156 0.02157 0.02158 0.02164 0.03559 0.04063 0.04190 0.04749 0.04956 0.05445 0.05466 0.05500 0.05559 0.05590 0.09214 0.12973 0.14105 0.15198 0.15806 0.15999 0.16000 0.16001 0.16004 0.16009 0.16026 0.16051 0.16113 0.16227 0.16750 0.17415 0.18939 0.21284 0.22001 0.22252 0.22900 0.23375 0.23722 0.24991 0.25057 0.25190 0.26710 0.28959 0.29538 0.30039 0.31792 0.33981 0.34008 0.34064 0.34186 0.34207 0.34226 0.34236 0.34368 0.34543 0.35132 0.35166 0.35208 0.35614 0.41960 0.42111 0.45187 0.45817 0.46024 0.46425 0.46584 0.47562 0.48170 0.48932 0.57645 0.89379 RFO step: Lambda=-9.67396257D-08. 1 2 3 0.00233996 0.00000358 0.00000000 0.00000166 0.00000085 0.00000085 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 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.71772 2.38822 2.65005 2.64822 1.93239 2.68523 1.93682 2.94031 2.92235 2.91955 2.09320 2.88657 2.09354 2.09585 2.08912 2.08848 2.09380 2.09291 2.09042 2.08882 2.68566 2.68063 2.66248 2.07188 2.66782 2.06739 2.66642 2.06685 2.66188 2.06724 2.12595 2.03544 2.11068 2.08690 1.97510 2.02769 1.94169 1.92297 1.86161 1.94279 1.89019 1.90211 1.95190 1.90128 1.91517 1.87740 1.94188 1.87376 1.94552 1.93067 1.93573 1.87697 1.89353 1.87904 1.93857 1.94606 1.93255 1.88429 1.87797 1.88180 2.11794 2.16194 2.00310 2.06969 2.12947 2.08273 2.10326 2.09603 2.08389 2.09899 2.09490 2.08921 2.08316 2.09548 2.10455 2.08719 2.09322 2.10276 2.08492 2.08724 2.11102 1.62280 -0.86615 -1.67715 2.11709 -0.02796 3.09216 -3.00444 0.11568 -2.93198 0.26471 -0.46187 2.73482 -1.14166 3.06869 1.02200 2.97828 0.90544 -1.14125 0.91623 -1.15660 3.07989 1.03208 3.11961 -1.07984 -3.09915 -1.01162 1.07212 -1.00845 1.07908 -3.12036 1.08762 -1.01486 -3.11009 -1.07499 3.10571 1.01048 3.12458 1.02210 -1.07313 -0.90201 2.26167 1.18494 -1.93457 -3.05060 0.11308 -3.09053 0.05285 -0.00253 3.14086 3.08501 -0.07129 -0.00109 3.12580 0.00612 -3.13519 -3.13725 0.00462 0.00104 3.13721 -3.12590 0.01027 3.13832 -0.00621 -0.00355 3.13511 3.14130 0.00264 0.00516 -3.13350 -0.00004 -0.00002 0.00010 -0.00003 -0.00002 0.00008 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00005 0.00008 0.00003 -0.00001 0.00015 0.00003 0.00007 -0.00016 0.00016 -0.00004 -0.00006 -0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00000 0.00008 0.00003 0.00007 0.00002 -0.00017 -0.00020 0.00034 0.00018 -0.00017 0.00001 0.00005 -0.00021 0.00024 -0.00002 0.00004 -0.00008 0.00027 -0.00009 -0.00020 -0.00013 0.00008 0.00005 0.00014 0.00000 0.00002 -0.00004 -0.00010 -0.00003 -0.00004 -0.00003 0.00017 -0.00003 0.00001 -0.00009 -0.00011 -0.00002 0.00013 0.00001 0.00012 -0.00013 0.00006 0.00001 -0.00007 0.00005 0.00029 -0.00034 0.00018 -0.00019 0.00002 0.00016 -0.00019 0.00003 0.00015 0.00016 -0.00031 0.00400 0.00397 0.00370 0.00367 -0.00025 -0.00037 0.00011 -0.00001 -0.00256 -0.00248 -0.00259 -0.00250 0.00018 0.00023 0.00034 0.00033 0.00037 0.00048 0.00040 0.00045 0.00056 -0.00022 -0.00018 -0.00020 -0.00048 -0.00044 -0.00046 -0.00057 -0.00053 -0.00055 -0.00028 -0.00020 -0.00018 -0.00018 -0.00009 -0.00008 -0.00016 -0.00007 -0.00006 -0.00127 -0.00115 -0.00130 -0.00118 -0.00127 -0.00115 -0.00014 -0.00029 -0.00022 -0.00036 -0.00003 -0.00005 0.00005 0.00003 0.00024 -0.00008 0.00038 0.00007 0.00009 0.00006 0.00011 0.00008 -0.00010 -0.00009 0.00021 0.00022 -0.00007 -0.00007 -0.00003 -0.00004 0.00001 0.00006 0.00009 -0.00017 -0.00004 -0.00001 -0.00001 -0.00005 0.00010 -0.00010 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00013 -0.00020 -0.00026 0.00007 0.00012 -0.00003 -0.00006 -0.00002 0.00006 -0.00006 -0.00014 0.00005 0.00004 0.00002 0.00005 -0.00001 -0.00004 0.00006 0.00003 -0.00003 0.00001 -0.00003 -0.00006 -0.00001 -0.00012 0.00007 0.00005 0.00008 -0.00010 0.00005 0.00005 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00022 0.00078 0.00112 0.00168 0.00019 0.00014 -0.00074 -0.00079 -0.00019 -0.00030 -0.00089 -0.00099 0.00035 0.00038 0.00034 0.00032 0.00035 0.00031 0.00045 0.00047 0.00044 0.00040 0.00038 0.00040 0.00043 0.00041 0.00043 0.00038 0.00035 0.00037 0.00035 0.00031 0.00030 0.00023 0.00020 0.00018 0.00022 0.00018 0.00017 -0.00066 -0.00060 -0.00066 -0.00061 -0.00064 -0.00058 -0.00008 -0.00009 0.00002 0.00001 0.00017 -0.00001 0.00007 -0.00011 -0.00012 0.00010 -0.00011 0.00011 -0.00005 -0.00012 0.00013 0.00006 0.00013 0.00013 -0.00009 -0.00009 -0.00005 -0.00005 0.00002 0.00002 -0.00038 0.00001 0.00017 -0.00014 -0.00006 0.00014 0.00002 0.00001 -0.00006 0.00006 -0.00002 -0.00009 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00005 -0.00001 0.00009 0.00003 0.00004 0.00002 -0.00019 -0.00020 0.00047 -0.00002 -0.00043 0.00008 0.00017 -0.00025 0.00018 -0.00004 0.00009 -0.00014 0.00013 -0.00004 -0.00016 -0.00011 0.00013 0.00004 0.00010 0.00006 0.00005 -0.00008 -0.00009 -0.00006 -0.00009 -0.00004 0.00005 0.00003 0.00006 0.00000 -0.00021 0.00003 0.00018 -0.00004 0.00015 -0.00011 0.00003 0.00002 -0.00005 0.00003 0.00027 -0.00031 0.00019 -0.00018 -0.00001 0.00017 -0.00017 0.00000 0.00015 0.00016 -0.00032 0.00422 0.00475 0.00483 0.00535 -0.00006 -0.00023 -0.00063 -0.00080 -0.00275 -0.00277 -0.00347 -0.00350 0.00053 0.00061 0.00068 0.00065 0.00072 0.00079 0.00085 0.00092 0.00100 0.00018 0.00020 0.00020 -0.00004 -0.00003 -0.00003 -0.00019 -0.00018 -0.00018 0.00007 0.00012 0.00011 0.00006 0.00010 0.00010 0.00006 0.00011 0.00011 -0.00192 -0.00174 -0.00196 -0.00178 -0.00191 -0.00173 -0.00023 -0.00038 -0.00020 -0.00035 0.00014 -0.00006 0.00012 -0.00009 0.00012 0.00003 0.00027 0.00018 0.00004 -0.00007 0.00024 0.00013 0.00003 0.00004 0.00013 0.00014 -0.00011 -0.00012 -0.00001 -0.00002 3.71734 2.38823 2.65022 2.64808 1.93233 2.68537 1.93685 2.94033 2.92229 2.91960 2.09318 2.88648 2.09351 2.09584 2.08913 2.08848 2.09382 2.09290 2.09042 2.08881 2.68566 2.68060 2.66245 2.07186 2.66787 2.06737 2.66651 2.06687 2.66192 2.06726 2.12575 2.03525 2.11115 2.08687 1.97467 2.02777 1.94186 1.92272 1.86179 1.94274 1.89028 1.90196 1.95203 1.90124 1.91501 1.87729 1.94202 1.87379 1.94563 1.93073 1.93578 1.87689 1.89343 1.87898 1.93848 1.94601 1.93260 1.88433 1.87802 1.88180 2.11772 2.16197 2.00327 2.06965 2.12962 2.08262 2.10329 2.09605 2.08384 2.09903 2.09517 2.08890 2.08335 2.09530 2.10453 2.08736 2.09305 2.10276 2.08508 2.08741 2.11070 1.62702 -0.86140 -1.67233 2.12244 -0.02802 3.09193 -3.00507 0.11488 -2.93473 0.26194 -0.46534 2.73132 -1.14113 3.06930 1.02268 2.97892 0.90616 -1.14046 0.91708 -1.15568 3.08088 1.03226 3.11981 -1.07964 -3.09919 -1.01165 1.07209 -1.00864 1.07890 -3.12054 1.08769 -1.01474 -3.10997 -1.07493 3.10582 1.01058 3.12464 1.02221 -1.07303 -0.90393 2.25993 1.18298 -1.93635 -3.05251 0.11135 -3.09076 0.05247 -0.00272 3.14051 3.08515 -0.07135 -0.00097 3.12571 0.00624 -3.13517 -3.13698 0.00480 0.00108 3.13714 -3.12566 0.01041 3.13835 -0.00616 -0.00343 3.13524 3.14119 0.00252 0.00515 -3.13352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.009802 0.002341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.352362e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 9 4 9 25 10 26 6 7 8 16 9 17 18 19 20 21 22 23 24 11 12 13 27 14 28 15 29 15 30 1.9673 1.2638 1.4023 1.4014 1.0226 1.421 1.0249 1.5559 1.5464 1.545 1.1077 1.5275 1.1079 1.1091 1.1055 1.1052 1.108 1.1075 1.1062 1.1054 1.4212 1.4185 1.4089 1.0964 1.4118 1.094 1.411 1.0937 1.4086 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 3 3 10 6 6 6 7 7 8 5 5 5 9 9 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 3 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 25 25 10 26 26 7 8 16 8 16 16 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 6 6 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 121.8077 116.6222 120.933 119.5703 113.1649 116.1778 111.2504 110.1778 106.6623 111.3134 108.3 108.9826 111.8354 108.9356 109.731 107.567 111.2618 107.3583 111.4703 110.6191 110.909 107.5425 108.4911 107.661 111.0721 111.5009 110.7268 107.9619 107.5995 107.8191 121.3488 123.8699 114.769 118.5843 122.0096 119.3318 120.508 120.0936 119.3983 120.2633 120.0287 119.7027 119.3564 120.0621 120.5816 119.5872 119.9329 120.4792 119.4573 119.5902 120.9523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 25 25 4 4 25 25 3 3 26 26 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 5 5 17 17 18 18 4 4 12 12 4 4 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 26 10 26 2 6 2 6 11 12 11 12 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 3 2 3 2 3 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 92.9796 -49.6265 -96.0937 121.3002 -1.6018 177.1679 -172.142 6.6277 -167.9901 15.1666 -26.463 156.6937 -65.4122 175.823 58.5562 170.6426 51.8779 -65.3889 52.4961 -66.2686 176.4646 59.1338 178.7404 -61.87 -177.568 -57.9614 61.4282 -57.7799 61.8267 -178.7837 62.3163 -58.1471 -178.1949 -61.5924 177.9443 57.8965 179.0252 58.5619 -61.486 -51.6813 129.5841 67.8921 -110.8425 -174.7864 6.4791 -177.0744 3.0282 -0.1448 179.9579 176.758 -4.0846 -0.0623 179.095 0.3509 -179.6334 -179.7511 0.2647 0.0594 179.7488 -179.1007 0.5887 179.8123 -0.3556 -0.2035 179.6285 179.9832 0.1513 0.2955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.03449999999987 AuxInfo=1/0/N:7,8,13,14,11,12,6,5,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:30BrO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s3s6;s4;s10;s10;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.696629 0.000000 6.863726 2.320703 0.000000 6.090112 2.746958 1.364607 0.000000 9.201132 2.913454 3.703879 4.857107 0.000000 8.638990 2.422681 2.399578 3.677914 1.535797 0.000000 8.291165 3.276036 4.023828 5.004053 1.530820 2.531838 0.000000 10.425489 4.384403 4.871630 6.141407 1.529923 2.512348 2.502962 0.000000 7.600845 1.228330 1.382998 2.358667 2.558096 1.520320 3.056950 3.890378 0.000000 4.689887 3.586848 2.387407 1.400225 5.574002 4.583897 5.340989 6.890074 3.316938 0.000000 4.162067 4.712332 3.657145 2.429334 6.934341 5.934488 6.681496 8.274590 4.603075 1.399859 0.000000 4.160956 3.846922 2.793610 2.429452 5.244916 4.502262 4.672223 6.498883 3.494537 1.400033 2.415958 0.000000 2.856277 5.777171 4.803208 3.705090 7.836162 6.967568 7.347446 9.168391 5.698954 2.424709 1.394926 2.789677 0.000000 2.854712 5.095928 4.183399 3.705217 6.389818 5.796521 5.583231 7.604373 4.847872 2.424882 2.789800 1.394931 2.415941 0.000000 1.889938 5.937763 5.013403 4.200174 7.601186 6.909275 6.873880 8.873474 5.799578 2.799950 2.416106 2.416006 1.394894 1.394839 0.000000 9.638830 2.707711 4.120821 5.116149 1.097282 2.161056 2.143502 2.144919 2.789652 5.912256 7.199409 5.731281 8.151533 6.889388 8.016466 0.000000 9.511319 2.904672 2.868206 4.098394 2.170470 1.097077 3.481406 2.732041 2.116823 5.212496 6.488177 5.350461 7.635634 6.695847 7.724779 2.503063 0.000000 8.382079 3.257875 2.461978 3.814090 2.165385 1.097337 2.786024 2.745236 2.152635 4.559885 5.930525 4.315856 6.875034 5.542762 6.711338 3.067240 1.765023 0.000000 7.493368 2.701244 3.693625 4.427631 2.185936 2.819935 1.094276 3.469408 2.756092 4.630716 5.900370 3.978505 6.520479 4.850864 6.072483 2.482940 3.820149 3.194631 0.000000 8.961268 4.103568 5.101265 6.037910 2.173749 3.486322 1.095311 2.719211 4.065172 6.322672 7.626812 5.589012 8.218510 6.372818 7.665921 2.497341 4.319349 3.775963 1.763395 0.000000 7.941748 3.908301 4.044434 5.074163 2.181120 2.779555 1.095534 2.791620 3.401999 5.269378 6.625090 4.424917 7.195465 5.240536 6.600056 3.067271 3.783392 2.584888 1.771202 1.771102 0.000000 10.249286 4.931178 4.949568 6.270319 2.182168 2.783197 2.773059 1.095471 4.220033 6.918664 8.316747 6.411619 9.141081 7.449871 8.759334 3.069594 3.100915 2.563009 3.799982 3.077332 2.613758 0.000000 11.162592 4.669842 5.126390 6.407694 2.173978 2.752561 3.464268 1.095014 4.165753 7.328355 8.684595 7.118046 9.689794 8.314865 9.526271 2.490580 2.515214 3.087873 4.323512 3.728754 3.799089 1.772674 0.000000 10.973659 5.018600 5.792607 7.005106 2.174903 3.473290 2.744351 1.095155 4.717819 7.675609 9.052700 7.191899 9.880676 8.209758 9.505388 2.481970 3.737155 3.759004 3.737544 2.502715 3.144314 1.772448 1.768852 0.000000 7.079766 3.244383 1.014218 2.029900 4.006727 2.591363 4.368086 4.928511 2.136043 2.851582 4.062277 3.117240 5.135394 4.425838 5.283530 4.611239 2.964463 2.246715 4.234678 5.461762 4.167592 4.804950 5.144725 5.924497 0.000000 6.660956 3.203590 2.040590 1.011803 5.492273 4.235442 5.824433 6.739216 2.939961 2.102796 2.643653 3.345194 4.030764 4.522039 4.793466 5.641259 4.425967 4.456627 5.270386 6.848449 5.965390 6.927566 6.865908 7.633680 2.581617 0.000000 5.002795 5.008164 4.011256 2.672059 7.437469 6.343127 7.366472 8.778312 4.963380 2.164219 1.087355 3.406633 2.146778 3.877079 3.396116 7.612079 6.740779 6.425356 6.599800 8.330415 7.393165 8.884379 9.073941 9.595707 4.430440 2.456046 0.000000 4.982632 3.464716 2.509576 2.699734 4.323894 3.702553 3.681948 5.509434 2.959930 2.180810 3.416382 1.086741 3.875715 2.128598 3.383950 4.918481 4.649681 3.447338 3.109328 4.615494 3.353493 5.379798 6.191715 6.181460 2.770310 3.706126 4.328283 0.000000 2.983873 6.688327 5.757354 4.572244 8.874416 7.980392 8.408777 10.222192 6.670673 3.402518 2.145077 3.876519 1.086941 3.407013 2.164455 9.146735 8.599484 7.909838 7.557349 9.268153 8.278480 10.210592 10.716135 10.939153 6.082058 4.723943 2.453976 4.962648 0.000000 2.981148 5.612314 4.816525 4.572503 6.480623 6.081640 5.473028 7.591595 5.335026 3.402807 3.876689 2.145222 3.407034 1.086988 2.164394 7.053170 7.063510 5.745925 4.816063 6.147056 5.010413 7.357716 8.403282 8.103487 4.987654 5.460978 4.964007 2.426813 4.315634 0.000000 1.0534151 0.1458196 0.1325624 -9.94517 -9.91482 -9.91332 -9.91071 -9.90690 -9.90663 -9.90327 -9.88090 -9.87505 -0.98747 -0.93731 -0.81471 -0.78557 -0.74890 -0.73499 -0.69287 -0.67080 -0.64148 -0.61674 -0.58008 -0.56770 -0.55568 -0.52598 -0.50560 -0.49967 -0.44766 -0.43235 -0.42580 -0.41671 -0.40406 -0.39194 -0.38749 -0.38306 -0.36153 -0.35670 -0.34231 -0.33713 -0.33157 -0.32903 -0.31934 -0.30667 -0.29533 -0.28928 -0.28559 -0.25047 -0.24868 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0.000000 4.250819 4.407249 3.717986 2.443632 6.690531 5.955370 6.349196 8.182852 4.526898 1.421190 0.000000 4.254751 4.013780 2.882746 2.483591 5.187237 4.714432 4.451367 6.591635 3.673086 1.418530 2.450949 0.000000 2.931142 5.498583 4.892086 3.739956 7.567971 7.023384 6.987293 9.073153 5.654427 2.457206 1.408923 2.831426 0.000000 2.931102 5.190984 4.291967 3.766341 6.279656 6.008370 5.322317 7.670071 4.998543 2.454343 2.826279 1.411751 2.453488 0.000000 1.967333 5.821317 5.109639 4.241589 7.380619 7.035391 6.535731 8.837207 5.839031 2.822150 2.434173 2.437405 1.411007 1.408605 0.000000 9.082465 2.681452 3.999871 5.032936 1.107675 2.153197 2.166595 2.174202 2.695610 5.568718 6.687824 5.465381 7.558362 6.503763 7.469282 0.000000 9.785123 2.822727 3.112657 4.349470 2.183357 1.107854 3.509756 2.705410 2.140589 5.415810 6.613270 5.654903 7.780897 6.986223 7.931780 2.513096 0.000000 8.905019 3.356719 2.531441 3.933469 2.194584 1.109075 2.793170 2.828354 2.189062 4.793451 6.160691 4.693758 7.197555 5.990316 7.114134 3.079081 1.786207 0.000000 6.962864 3.107713 3.344955 4.182894 2.205707 2.820623 1.105514 3.521661 2.766436 4.160319 5.365645 3.510573 5.935486 4.331920 5.488389 2.509093 3.846081 3.145858 0.000000 8.383127 4.385903 4.883866 5.885165 2.194681 3.524211 1.105177 2.792462 4.082725 5.942549 7.139321 5.224042 7.650165 5.903406 7.096489 2.522459 4.353666 3.813956 1.783284 0.000000 8.094197 4.307214 3.925312 5.066807 2.200484 2.835136 1.107991 2.825771 3.525870 5.243859 6.595397 4.477411 7.208774 5.339051 6.659225 3.097795 3.817912 2.613406 1.796323 1.786634 0.000000 10.592773 5.055687 5.038361 6.412210 2.200885 2.819259 2.828988 1.107518 4.276426 7.070191 8.436441 6.678238 9.314473 7.758304 9.005260 3.104150 3.063818 2.653447 3.853038 3.167468 2.651128 0.000000 11.208680 4.609416 5.258575 6.557343 2.205299 2.791297 3.522931 1.106200 4.161893 7.379522 8.632192 7.271621 9.629208 8.432701 9.531141 2.524124 2.490418 3.195830 4.381484 3.805956 3.849480 1.790504 0.000000 10.755150 5.105228 5.792904 7.047028 2.194876 3.512107 2.793287 1.105357 4.729676 7.562234 8.825524 7.152716 9.610629 8.102786 9.278677 2.530965 3.730238 3.840323 3.804404 2.577308 3.164405 1.785697 1.787133 0.000000 7.454185 3.238745 1.022574 2.073016 3.897602 2.620228 4.033396 4.957866 2.117252 3.027504 4.334419 3.256416 5.451602 4.640086 5.563589 4.481174 3.242664 2.239938 3.743335 5.134239 3.861959 4.852898 5.314710 5.895555 0.000000 6.718315 2.715252 2.036624 1.024923 5.244374 4.129183 5.495288 6.602561 2.706485 2.086765 2.620398 3.349006 4.015744 4.526231 4.778338 5.244571 4.472114 4.448314 4.803200 6.455390 5.799603 6.895338 6.785760 7.430516 2.782660 0.000000 5.099636 4.567643 4.048718 2.668245 7.156568 6.293085 7.023781 8.632447 4.807630 2.187337 1.096392 3.447038 2.168800 3.922655 3.426053 7.074774 6.794210 6.568184 6.085721 7.848401 7.327296 8.935516 8.958354 9.329812 4.698991 2.432661 0.000000 5.103452 3.859529 2.566327 2.732458 4.404705 4.003261 3.581773 5.714353 3.259468 2.182277 3.444755 1.094015 3.925348 2.172668 3.427851 4.851595 5.021589 3.850731 2.774362 4.405949 3.458885 5.706128 6.458093 6.279561 2.748917 3.692316 4.355375 0.000000 3.034627 6.321484 5.853182 4.615485 8.559925 8.004785 8.018554 10.079882 6.587244 3.447698 2.173747 3.925146 1.093728 3.444895 2.181166 8.480419 8.709453 8.221589 6.953333 8.651690 8.280996 10.359542 10.600832 10.608386 6.434636 4.723874 2.495027 5.019043 0.000000 3.033754 5.842341 4.949417 4.654030 6.453639 6.374521 5.288314 7.743613 5.568671 3.444592 3.920207 2.175079 3.444765 1.093935 2.178085 6.754826 7.420184 6.275420 4.377422 5.734237 5.195154 7.760800 8.606528 8.074153 5.186270 5.481828 5.016580 2.499713 4.349068 0.000000 0.9860685 0.1466128 0.1328699 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7140 NPrTT= 35590 LenC2= 6531 LenP2D= 21474. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 7.70D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -625.077066600408 -624.996110560884 0.080956039524 -625.321066921943 -0.324956361059 -625.333659476824 -0.012592554881 -625.388290281773 -0.054630804949 -625.438837245478 -0.050546963704 -625.439908405623 -0.001071160145 -625.440103361031 -0.000194955408 -625.440126212036 -0.000022851005 -625.440128661266 -0.000002449230 -625.440128863705 -0.000000202438 -625.440128874361 -0.000000010656 -625.440128875343 -0.000000000982 -625.440128875623 -0.000000000280 -625.440128875634 -0.000000000012 -625.440128876 15 6.143036480383e+02 -3.302724756502e+03 1.137141414574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788776. IVT= 119427 IEndB= 119427 NGot= 4160749568 MDV= 4024974986 LenX= 4024974986 LenY= 4024941784 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.68028229e-01 -8.42609435e-01 1.52172620e+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 35 8 7 7 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 0.023076474 0.016614645 -0.001251903 0.008866802 -0.006852154 -0.040713482 0.004486411 -0.008665159 -0.006583845 0.021495038 -0.005448873 0.001204128 -0.000033398 0.003951723 0.001881619 -0.001992494 0.000875670 -0.002130130 0.003260644 0.000535584 -0.003805094 -0.003126208 -0.003121494 -0.000719618 -0.026411966 0.012780740 0.037222710 -0.010929524 -0.007352609 -0.000205063 0.005414174 -0.008618327 -0.001896389 -0.005238851 0.012855016 0.002735717 0.007314390 -0.007659318 -0.002578319 -0.002186623 0.007482489 0.001426616 -0.007650474 -0.004775034 0.000613727 0.000568231 -0.004482370 -0.005046391 -0.006088072 -0.005316627 0.002047613 0.000169148 0.003154110 0.007486615 0.005132201 -0.001895922 -0.004155242 -0.003478125 0.004773131 -0.002668962 0.001628126 0.003743530 0.007286979 0.001715480 0.003424245 0.006448880 -0.005495307 -0.005371608 0.002414894 -0.003564517 0.004561233 -0.002856299 -0.009001609 0.005807314 0.008621262 0.001557415 -0.007656531 -0.003383507 0.000332406 -0.006128001 -0.000806836 -0.005614363 -0.001358841 -0.000036286 0.005123487 -0.000986983 -0.000833752 0.000671103 0.005130419 0.000280358 0.040713482 0.008932371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.454090212361 -625.454178829322 -0.000088616961 -625.454177989416 0.000000839907 -625.454179318312 -0.000001328897 -625.454179491375 -0.000000173063 -625.454179518624 -0.000000027249 -625.454179520914 -0.000000002290 -625.454179521036 -0.000000000121 -625.454179521051 -0.000000000015 -625.454179521 9 6.134402357080e+02 -3.284323805554e+03 1.128405786316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788776. IVT= 119427 IEndB= 119427 NGot= 4160749568 MDV= 4024974986 LenX= 4024974986 LenY= 4024941784 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= 16471 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746732 -14.070424 -14.057948 -10.014312 -9.960671 -9.954443 -9.921262 -9.920766 -9.918004 -9.917236 -9.914924 -9.913928 -9.889559 -9.887275 -0.974109 -0.921057 -0.807791 -0.777797 -0.743743 -0.731144 -0.690564 -0.668184 -0.642594 -0.620032 -0.580347 -0.560598 -0.551389 -0.516813 -0.500250 -0.494620 -0.452423 -0.429831 -0.421070 -0.412882 -0.402763 -0.396166 -0.388303 -0.384030 -0.357266 -0.353251 -0.347057 -0.341952 -0.333130 -0.328630 -0.320179 -0.302744 -0.300111 -0.293373 -0.288742 -0.254696 -0.249294 -0.238028 -0.237345 -0.217041 -0.186339 -0.049593 -0.042395 -0.038770 -0.032959 0.035902 0.046418 0.054763 0.058145 0.062940 0.079204 0.086028 0.097414 0.103597 0.111749 0.113650 0.125929 0.131465 0.139290 0.145790 0.148992 0.150452 0.164291 0.166989 0.175172 0.176266 0.185822 0.191910 0.210027 0.212723 0.227067 0.230736 0.245914 0.255256 0.261311 0.269097 0.282146 0.293587 0.310642 0.311369 0.318120 0.323444 0.330526 0.333903 0.345600 0.349133 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21347 0.78305 1.10207 1.22262 1.33590 0.32621 0.42271 0.53982 0.01552 0.02292 0.02296 1.13252 0.85918 0.97510 0.85180 1.28353 1.04483 1.04833 0.43894 0.37361 0.23200 1.15919 0.83115 0.82643 0.71777 0.91397 1.17761 0.99395 0.15436 0.44990 0.17095 1.15916 0.83114 0.82127 0.76582 0.88192 0.97996 1.21757 0.12111 0.19076 0.40072 1.17436 0.81422 0.72666 0.54105 0.85352 0.84382 0.90449 -0.00437 0.03315 0.14890 1.17428 0.81414 0.72568 0.65779 0.87660 0.90136 0.89834 0.13469 0.15922 0.17112 1.17426 0.81433 0.72421 0.70030 0.90495 0.88475 0.91382 0.20496 0.16685 0.21550 1.17427 0.81432 0.72501 0.69571 0.87231 0.91694 0.91219 0.14161 0.23159 0.21671 1.17461 0.81402 0.79451 0.25171 0.87789 0.74451 0.83836 0.09531 0.16045 0.02516 1.17443 0.81408 0.77216 0.31571 0.85636 0.90195 0.80382 -0.08461 -0.16957 0.14413 1.17432 0.81416 0.74726 0.54411 0.88360 0.92970 0.81871 0.08289 0.18891 0.22812 1.17432 0.81414 0.74954 0.51838 0.91681 0.89407 0.82170 0.14717 0.03180 0.25987 1.17440 0.81411 0.75699 0.51224 0.91899 0.89826 0.79381 0.12332 -0.05330 0.21518 1.17440 0.81408 0.75603 0.52119 0.87837 0.94769 0.78469 -0.06141 0.16850 0.18269 1.17450 0.81407 0.74480 0.65968 0.81003 0.87294 0.84933 0.04419 0.03180 0.23417 0.51324 0.24151 0.50756 0.25776 0.51266 0.28882 0.51169 0.24673 0.51067 0.26934 0.50993 0.29650 0.51025 0.28624 0.51113 0.27385 0.51045 0.26829 0.49244 0.19043 0.49299 0.19795 0.51353 0.25614 0.51322 0.24380 0.51267 0.24020 0.51275 0.24157 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 Br O N N 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 -0.007248 -0.239850 -0.395282 -0.369429 -0.035797 -0.513211 -0.703925 -0.700653 0.223477 0.471543 -0.411778 -0.327799 -0.153999 -0.166235 -0.235489 0.245243 0.234682 0.198523 0.241577 0.219994 0.193570 0.203506 0.215022 0.221257 0.317133 0.309058 0.230331 0.242976 0.247132 0.245673 0.00000 -1.29990653e+00 -4.20445291e-01 1.31527488e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3040 -1.0687 3.3431 4.8203 -103.0287 -94.2607 -102.4788 -8.9356 -6.7039 -1.2691 -3.1060 5.6621 -2.5561 -8.9356 -6.7039 -1.2691 -172.8345 -78.6661 26.5259 -27.9583 -49.6722 3.8380 -44.4313 -17.3034 6.2211 17.8622 -6849.9506 -1157.0708 -353.1584 -372.6865 201.1502 -293.7692 88.5062 215.7599 78.4732 -1307.2659 -1212.6177 -278.7540 23.9539 66.4306 -107.6136 0 -625.4541795 9.175E-9 3.133E-5 -2.3092326,4.2096103,-1.9003777,-6.6434065,-4.984187,-0.9435442 C01 [X(C11H15Br1N2O1)] -1.2999065 -0.4204453 1.3152749 @ -0.000033389 -0.000025014 0.000005386 0.000015580 0.000016611 0.000014737 -0.000175330 -0.000025967 0.000024680 0.000050319 -0.000069165 -0.000016485 0.000059129 -0.000017927 0.000012502 -0.000015797 0.000021246 -0.000014036 -0.000018412 -0.000012696 -0.000013928 -0.000024584 0.000008966 0.000004337 0.000009790 -0.000036490 0.000016971 0.000062519 0.000057041 0.000001943 -0.000000630 -0.000005998 0.000006806 -0.000029103 -0.000041829 0.000000204 -0.000043316 -0.000009642 0.000015430 -0.000009147 -0.000029075 -0.000002942 0.000098079 0.000078190 -0.000031605 -0.000014282 0.000010277 0.000001202 0.000008311 -0.000004717 -0.000001888 -0.000011517 0.000004123 0.000004762 0.000000606 0.000004034 -0.000000327 0.000002929 0.000003788 0.000004238 0.000004480 0.000008358 0.000004492 0.000009634 0.000001635 0.000002493 0.000001025 -0.000002849 0.000001886 -0.000000903 -0.000002467 -0.000000534 0.000055796 0.000048418 -0.000013384 -0.000020385 -0.000000531 -0.000020593 0.000005903 0.000002356 0.000000923 0.000016291 0.000025303 -0.000004938 0.000002402 -0.000010612 -0.000003638 -0.000005998 0.000004632 0.000001306 256.03449999999987 AuxInfo=1/0/N:7,8,13,14,11,12,6,5,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:30BrO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s3s6;s4;s10;s10;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000053021 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.03449999999987 0 1 AuxInfo=1/0/N:7,8,13,14,11,12,6,5,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:30BrO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s3s6;s4;s10;s10;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2329.inp" -scrdir="/scratch/" chk=000053021-Freq.chk nprocshared=8 mem=31GB #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 000053021 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 79 16 14 14 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 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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| 0.000417 0.000080 0.087548 0.031136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.283301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.0236183666 181 415 181 55 55 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 30 30 30 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 0 256.03449999999987 AuxInfo=1/0/N:7,8,13,14,11,12,6,5,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:30BrO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s3s6;s4;s10;s10;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.640025 0.000000 7.041486 2.324603 0.000000 6.208672 2.800431 1.402345 0.000000 9.017335 3.034289 3.647120 4.862654 0.000000 8.843921 2.466200 2.467952 3.791678 1.555947 0.000000 7.997557 3.602645 3.820921 4.894470 1.546441 2.560598 0.000000 10.436081 4.441403 4.919743 6.231043 1.544957 2.542877 2.552483 0.000000 7.713275 1.263789 1.401377 2.449906 2.553867 1.527504 3.097444 3.902646 0.000000 4.789483 3.505386 2.439763 1.420963 5.431008 4.671288 5.075664 6.885858 3.343176 0.000000 4.250820 4.407249 3.717986 2.443632 6.690531 5.955369 6.349196 8.182852 4.526898 1.421190 0.000000 4.254751 4.013780 2.882746 2.483591 5.187237 4.714432 4.451367 6.591635 3.673086 1.418530 2.450949 0.000000 2.931142 5.498583 4.892086 3.739955 7.567971 7.023384 6.987292 9.073153 5.654427 2.457206 1.408923 2.831425 0.000000 2.931103 5.190984 4.291967 3.766341 6.279656 6.008369 5.322317 7.670071 4.998543 2.454343 2.826279 1.411751 2.453488 0.000000 1.967333 5.821317 5.109638 4.241588 7.380619 7.035391 6.535731 8.837207 5.839031 2.822150 2.434174 2.437405 1.411006 1.408605 0.000000 9.082465 2.681452 3.999870 5.032936 1.107674 2.153198 2.166595 2.174202 2.695610 5.568718 6.687824 5.465381 7.558362 6.503762 7.469282 0.000000 9.785124 2.822727 3.112657 4.349471 2.183357 1.107854 3.509756 2.705410 2.140589 5.415811 6.613270 5.654903 7.780897 6.986223 7.931780 2.513096 0.000000 8.905020 3.356719 2.531441 3.933469 2.194584 1.109074 2.793169 2.828354 2.189062 4.793452 6.160691 4.693758 7.197555 5.990316 7.114134 3.079080 1.786207 0.000000 6.962865 3.107713 3.344955 4.182895 2.205708 2.820623 1.105513 3.521661 2.766436 4.160319 5.365645 3.510573 5.935487 4.331921 5.488389 2.509092 3.846082 3.145858 0.000000 8.383127 4.385902 4.883865 5.885165 2.194680 3.524211 1.105177 2.792462 4.082725 5.942549 7.139321 5.224042 7.650164 5.903406 7.096488 2.522459 4.353666 3.813956 1.783283 0.000000 8.094197 4.307214 3.925312 5.066807 2.200484 2.835136 1.107991 2.825772 3.525870 5.243859 6.595397 4.477411 7.208774 5.339051 6.659225 3.097795 3.817912 2.613406 1.796323 1.786634 0.000000 10.592774 5.055687 5.038360 6.412210 2.200884 2.819259 2.828988 1.107518 4.276426 7.070191 8.436440 6.678238 9.314472 7.758304 9.005260 3.104150 3.063818 2.653446 3.853037 3.167468 2.651129 0.000000 11.208680 4.609416 5.258574 6.557343 2.205299 2.791297 3.522930 1.106200 4.161892 7.379521 8.632192 7.271621 9.629207 8.432700 9.531140 2.524123 2.490418 3.195829 4.381483 3.805956 3.849481 1.790504 0.000000 10.755151 5.105228 5.792904 7.047028 2.194875 3.512108 2.793287 1.105357 4.729676 7.562234 8.825524 7.152716 9.610628 8.102786 9.278677 2.530965 3.730238 3.840323 3.804404 2.577309 3.164406 1.785697 1.787133 0.000000 7.454185 3.238745 1.022575 2.073016 3.897602 2.620227 4.033395 4.957866 2.117252 3.027504 4.334419 3.256417 5.451602 4.640086 5.563589 4.481173 3.242663 2.239938 3.743335 5.134238 3.861959 4.852898 5.314709 5.895555 0.000000 6.718316 2.715253 2.036624 1.024923 5.244375 4.129182 5.495288 6.602561 2.706486 2.086765 2.620398 3.349007 4.015744 4.526231 4.778338 5.244571 4.472114 4.448314 4.803201 6.455390 5.799603 6.895338 6.785760 7.430516 2.782660 0.000000 5.099636 4.567643 4.048718 2.668245 7.156568 6.293085 7.023781 8.632447 4.807630 2.187337 1.096392 3.447038 2.168800 3.922655 3.426053 7.074775 6.794210 6.568184 6.085722 7.848400 7.327296 8.935516 8.958353 9.329812 4.698991 2.432662 0.000000 5.103452 3.859529 2.566327 2.732458 4.404705 4.003261 3.581773 5.714354 3.259469 2.182277 3.444755 1.094015 3.925347 2.172667 3.427851 4.851595 5.021590 3.850732 2.774363 4.405948 3.458885 5.706128 6.458093 6.279562 2.748918 3.692317 4.355375 0.000000 3.034627 6.321484 5.853182 4.615485 8.559925 8.004784 8.018554 10.079882 6.587244 3.447697 2.173747 3.925145 1.093728 3.444894 2.181166 8.480419 8.709453 8.221589 6.953333 8.651690 8.280996 10.359542 10.600831 10.608386 6.434636 4.723874 2.495027 5.019043 0.000000 3.033755 5.842341 4.949416 4.654030 6.453639 6.374520 5.288314 7.743613 5.568671 3.444592 3.920207 2.175079 3.444765 1.093935 2.178085 6.754826 7.420184 6.275420 4.377422 5.734236 5.195153 7.760799 8.606527 8.074153 5.186270 5.481828 5.016580 2.499713 4.349068 0.000000 C11H15BrN2O 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 0 256.03449999999987 AuxInfo=1/0/N:7,8,13,14,11,12,6,5,15,10,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:30BrO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s2s3s6;s4;s10;s10;s11;s12;s1s13s14;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9860685 0.1466128 0.1328699 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= 7140 NPrTT= 35590 LenC2= 6531 LenP2D= 21474. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 7.70D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -625.114053780249 -624.994926784145 0.119126996104 -625.327893342037 -0.332966557892 -625.358524831810 -0.030631489773 -625.443136091100 -0.084611259290 -625.453238511664 -0.010102420563 -625.454111788251 -0.000873276588 -625.454224599063 -0.000112810812 -625.454231055939 -0.000006456875 -625.454231439597 -0.000000383658 -625.454231481579 -0.000000041982 -625.454231492839 -0.000000011260 -625.454231493497 -0.000000000658 -625.454231493506 -0.000000000009 -625.454231493520 -0.000000000014 -625.454231494 15 6.134401967766e+02 -3.284323986582e+03 1.128405939945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138789076. IVT= 119727 IEndB= 119727 NGot= 4160749568 MDV= 4024974686 LenX= 4024974686 LenY= 4024941484 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749083 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138678382. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.45D-15 1.08D-09 XBig12= 3.31D+02 8.93D+00. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.45D-15 1.08D-09 XBig12= 6.77D+01 1.52D+00. 90 vectors produced by pass 2 Test12= 7.45D-15 1.08D-09 XBig12= 6.49D-01 1.51D-01. 90 vectors produced by pass 3 Test12= 7.45D-15 1.08D-09 XBig12= 7.43D-04 3.01D-03. 54 vectors produced by pass 4 Test12= 7.45D-15 1.08D-09 XBig12= 5.89D-08 2.98D-05. 5 vectors produced by pass 5 Test12= 7.45D-15 1.08D-09 XBig12= 4.56D-12 2.92D-07. 1 vectors produced by pass 6 Test12= 7.45D-15 1.08D-09 XBig12= 8.92D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.727 -13.836 141.115 12.013 9.596 98.162 336.782 -37.676 257.390 31.393 28.184 192.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1140.200S 2017-05-18T02:24:30.000+02:00 -18.74673 -14.07042 -14.05794 -10.01432 -9.96067 -9.95444 -9.92126 -9.92076 -9.91801 -9.91724 -9.91492 -9.91393 -9.88956 -9.88728 -0.97411 -0.92106 -0.80779 -0.77779 -0.74374 -0.73114 -0.69056 -0.66818 -0.64259 -0.62003 -0.58034 -0.56060 -0.55139 -0.51681 -0.50025 -0.49462 -0.45242 -0.42983 -0.42108 -0.41288 -0.40276 -0.39617 -0.38830 -0.38403 -0.35726 -0.35325 -0.34705 -0.34195 -0.33313 -0.32863 -0.32018 -0.30274 -0.30011 -0.29337 -0.28874 -0.25469 -0.24931 -0.23803 -0.23734 -0.21704 -0.18634 -0.04959 -0.04240 -0.03877 -0.03296 0.03590 0.04640 0.05470 0.05809 0.06291 0.07920 0.08603 0.09740 0.10360 0.11175 0.11365 0.12593 0.13144 0.13928 0.14579 0.14899 0.15045 0.16429 0.16699 0.17518 0.17627 0.18581 0.19191 0.21003 0.21272 0.22706 0.23074 0.24594 0.25525 0.26133 0.26911 0.28215 0.29362 0.31064 0.31137 0.31813 0.32343 0.33051 0.33390 0.34561 0.34912 0.35061 0.35667 0.36265 0.36856 0.38138 0.38611 0.39295 0.40031 0.40380 0.41823 0.42348 0.42930 0.43189 0.43297 0.44515 0.45900 0.46752 0.47302 0.48030 0.49846 0.50161 0.52655 0.53304 0.55670 0.60215 0.60944 0.61692 0.65104 0.66019 0.66740 0.70078 0.72213 0.75280 0.76602 0.77357 0.80020 0.80919 0.82937 0.84848 0.88372 0.91339 0.93593 0.94473 0.95967 0.97231 0.98389 0.99073 1.02377 1.04399 1.04460 1.05362 1.05809 1.10826 1.12307 1.13161 1.16678 1.17955 1.22740 1.24393 1.27300 1.31817 1.34725 1.39354 1.44803 1.50994 1.70300 7.42689 22.26977 22.40726 22.51238 22.53515 22.56059 22.61798 22.62889 22.63785 22.65746 22.68186 22.76583 31.42954 31.50736 41.55207 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 Br O N N 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 -0.007208 -0.239790 -0.395178 -0.369441 -0.035716 -0.513087 -0.704014 -0.700729 0.223176 0.471568 -0.411740 -0.327874 -0.154045 -0.166180 -0.235549 0.245234 0.234687 0.198516 0.241603 0.220006 0.193592 0.203522 0.215036 0.221268 0.317126 0.309056 0.230357 0.242972 0.247163 0.245669 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 Br O N N C C C C C C C C C C C -0.007208 -0.239790 -0.078052 -0.060384 0.209518 -0.079884 -0.048813 -0.060903 0.223176 0.471568 -0.181384 -0.084901 0.093118 0.079488 -0.235549 0.00000 -1.46240358e+00 3.80321694e-01 -1.14581906e+00 2.23727147e+02 -1.38361298e+01 1.41114853e+02 1.20133883e+01 9.59555125e+00 9.81616460e+01 -5.2061 -3.7573 -0.0004 -0.0003 0.0006 7.6378 18.7204 33.0419 39.1067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6526 32.9896 39.0817 45.1454 78.3537 94.9220 148.5040 184.6298 208.9032 218.5053 235.4975 251.6724 278.1060 302.1962 313.7127 356.9991 382.8123 408.2484 413.6774 453.4409 491.9674 512.5376 542.6099 614.1526 622.5057 674.5252 697.5940 731.0146 807.3299 818.2835 824.3448 829.4258 877.7541 920.5342 924.0263 937.1030 952.8540 961.0182 966.0122 984.8202 1059.3520 1063.7740 1110.5686 1125.2138 1153.4478 1175.4607 1180.4969 1202.7208 1242.3663 1282.1267 1290.0242 1306.6830 1335.2626 1340.0194 1359.8721 1380.1809 1397.1579 1404.9919 1437.1059 1444.3065 1465.9208 1472.9184 1475.1732 1482.7404 1485.6253 1492.4131 1592.0185 1607.2280 1630.6785 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0.8318 1.2571 2.6318 1.6301 1.2148 1.0327 1.5594 2.1036 1.5295 0.9084 1.6681 1.3971 1.5025 1.2665 2.5904 1.6342 1.4882 4.3507 1.3626 1.4023 4.9780 1.8767 1.3938 1.3301 1.3459 3.1352 1.3685 1.3608 1.9046 7.8436 9.9425 10.5041 5.3705 5.4281 5.4696 5.7485 5.9749 6.0536 6.0890 6.1121 6.1259 6.2912 6.3666 6.4829 6.5076 7.7641 7.8810 0.1284 2.2124 0.2387 2.9022 1.3069 2.6759 5.2712 1.7802 0.3931 3.4755 0.2125 14.6753 2.2340 1.8336 0.9437 3.0889 2.3355 0.2386 1.8147 78.3630 24.5859 29.9956 188.0598 12.5026 3.4802 9.6360 0.4283 1.2328 9.4426 57.5107 4.3206 42.7397 4.1741 5.0925 6.8133 0.2726 0.3440 0.1139 2.9660 32.1099 42.3241 8.9122 6.2409 16.9754 22.3727 37.5269 18.8758 44.7135 33.7481 34.6435 3.2362 8.5214 14.3365 10.8008 16.8743 15.9411 9.8434 0.0851 119.9982 25.0168 3.6154 5.0741 186.3782 8.7546 22.6596 50.0112 6.9653 78.8146 115.7942 37.7232 15.7332 31.4617 2.2667 12.9931 14.4591 74.1772 18.9401 69.2313 11.3173 6.3336 12.0326 1.4078 23.2783 34.0233 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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