Gaussian 09 GINC-KIMIK2132 CBGUSER 000035571 EM64L-G09RevD.01 5-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 225.98709999999988 0 1 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20BrOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18823.inp" -scrdir="/scratch/" chk=000035571.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 000035571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 10 10 11 11 11 12 12 12 10 8 11 9 12 7 9 7 8 8 9 10 13 14 15 16 17 18 19 20 1.9454 1.3753 1.4203 1.3753 1.4203 1.3427 1.3428 1.3429 1.3428 1.3428 1.3427 1.4912 1.0935 1.0933 1.0952 1.0942 1.0952 1.0952 1.0953 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 8 4 4 5 2 2 5 3 3 4 1 1 1 7 7 13 2 2 2 15 15 16 3 3 3 18 18 19 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 9 8 9 5 10 10 5 6 6 4 6 6 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 116.559 116.5631 113.3674 113.3631 113.3737 126.6351 116.6747 116.6901 116.6878 116.682 126.6301 116.7007 116.6688 126.6305 109.5536 107.0678 107.0725 111.8003 111.7965 109.33 111.0924 107.9415 111.091 107.856 110.8556 107.8471 111.0872 111.0906 107.9425 110.849 107.8583 107.8566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 12 12 9 9 9 9 9 7 7 8 8 7 7 9 9 8 8 4 4 4 5 5 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 11 11 11 9 9 12 12 12 7 7 9 9 7 7 8 8 8 8 9 9 10 10 10 10 10 10 5 6 15 16 17 4 6 18 19 20 5 10 3 6 4 10 2 6 2 5 3 4 1 13 14 1 13 14 0.004 -179.8927 -61.9692 179.9749 61.9306 0.0027 179.9007 61.9672 -61.92 -179.9763 -0.008 -179.9563 179.9039 0.0175 0.0033 179.9516 -179.8921 -0.0071 179.8998 0.0148 -179.907 -0.0206 89.9469 -28.5763 -151.5262 -90.0066 151.4701 28.5202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 120 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 20 20 20 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= 3828 NPrTT= 19371 LenC2= 3642 LenP2D= 12709. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00883 0.01321 0.01423 0.01964 0.02008 0.02019 0.02339 0.02442 0.02448 0.02449 0.03677 0.06329 0.07642 0.10259 0.10301 0.10840 0.10872 0.11324 0.15962 0.16000 0.16000 0.16000 0.16000 0.16001 0.16163 0.16834 0.22388 0.24140 0.24998 0.25000 0.25000 0.25000 0.25047 0.25618 0.28889 0.33137 0.34209 0.34213 0.34216 0.34263 0.34335 0.34386 0.34421 0.34572 0.36315 0.42416 0.49973 0.51375 0.51741 0.52213 0.55223 0.56582 0.56592 0.59504 RFO step: Lambda=-5.25264842D-06. 1 2 3 0.00313307 0.00000943 0.00000000 0.00000576 0.00000307 0.00000307 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.84692 2.57982 2.80387 2.57982 2.80388 2.58098 2.59854 2.58098 2.59854 2.57164 2.57164 2.83391 2.07334 2.07333 2.08308 2.07562 2.08296 2.08308 2.08296 2.07562 2.04861 2.04860 1.99675 1.99676 1.98436 2.18364 2.04974 2.04971 2.07543 2.00541 2.20234 2.07543 2.00541 2.20234 1.91346 1.83085 1.83085 1.95027 1.95024 1.97937 1.92726 1.81305 1.92648 1.94383 1.90677 1.94521 1.92726 1.92648 1.81305 1.90678 1.94382 1.94521 0.01472 -3.12194 -1.07402 3.12330 1.03619 -0.01468 3.12204 1.07406 -1.03615 -3.12326 0.01937 -3.13780 3.13149 -0.00464 -0.01938 3.13780 -3.13140 0.00465 -3.13910 0.00784 3.13902 -0.00785 1.57789 -0.44425 -2.68317 -1.57806 2.68298 0.44406 0.00018 0.00040 0.00007 0.00040 0.00007 -0.00014 -0.00023 -0.00014 -0.00023 -0.00026 -0.00026 0.00006 0.00005 0.00005 0.00000 0.00015 -0.00001 0.00000 -0.00001 0.00015 0.00002 0.00002 0.00014 0.00014 0.00021 -0.00016 0.00008 0.00009 0.00011 0.00005 -0.00016 0.00011 0.00005 -0.00016 -0.00001 0.00009 0.00009 -0.00005 -0.00005 -0.00005 0.00004 0.00006 0.00005 -0.00014 0.00010 -0.00011 0.00004 0.00005 0.00006 0.00010 -0.00014 -0.00011 0.00014 -0.00014 -0.00014 -0.00003 0.00004 -0.00014 0.00014 0.00014 -0.00004 0.00003 -0.00014 0.00025 0.00027 -0.00004 0.00014 -0.00025 -0.00027 0.00004 0.00012 -0.00018 -0.00011 0.00018 -0.00018 -0.00025 -0.00010 0.00018 0.00011 0.00026 -0.00127 -0.00008 -0.00086 -0.00008 -0.00086 0.00037 -0.00004 0.00037 -0.00005 0.00042 0.00042 -0.00030 0.00015 0.00015 0.00018 0.00017 0.00019 0.00018 0.00019 0.00017 0.00066 0.00066 -0.00045 -0.00045 -0.00004 0.00064 -0.00030 -0.00031 -0.00047 0.00030 0.00017 -0.00047 0.00030 0.00017 0.00053 0.00013 0.00013 -0.00050 -0.00051 0.00035 0.00025 0.00099 0.00007 -0.00006 -0.00107 -0.00007 0.00025 0.00007 0.00099 -0.00106 -0.00006 -0.00007 0.00099 -0.00180 0.00200 0.00139 0.00086 -0.00098 0.00178 -0.00200 -0.00087 -0.00139 -0.00379 0.00479 0.00350 0.00040 0.00378 -0.00480 -0.00352 -0.00038 0.00055 -0.00248 -0.00052 0.00247 -0.00398 -0.00418 -0.00379 0.00392 0.00373 0.00411 0.00220 0.00053 0.00115 0.00053 0.00115 -0.00076 -0.00034 -0.00076 -0.00034 -0.00095 -0.00094 0.00046 -0.00014 -0.00014 -0.00026 0.00001 -0.00030 -0.00026 -0.00030 0.00001 -0.00118 -0.00118 0.00089 0.00089 0.00044 -0.00113 0.00057 0.00058 0.00074 -0.00018 -0.00054 0.00074 -0.00018 -0.00054 -0.00065 0.00038 0.00038 0.00046 0.00048 -0.00108 -0.00019 -0.00127 0.00011 -0.00059 0.00221 -0.00045 -0.00019 0.00011 -0.00127 0.00220 -0.00059 -0.00045 0.00205 -0.00089 -0.00539 -0.00387 -0.00268 -0.00203 0.00086 0.00539 0.00269 0.00388 -0.00010 0.00209 0.00251 -0.00074 0.00009 -0.00210 -0.00255 0.00076 0.00176 -0.00143 -0.00172 0.00142 -0.00093 -0.00127 -0.00058 0.00108 0.00074 0.00143 0.00093 0.00045 0.00028 0.00045 0.00028 -0.00039 -0.00039 -0.00039 -0.00038 -0.00052 -0.00052 0.00016 0.00001 0.00001 -0.00009 0.00018 -0.00011 -0.00009 -0.00011 0.00018 -0.00053 -0.00053 0.00045 0.00044 0.00041 -0.00048 0.00028 0.00029 0.00027 0.00011 -0.00037 0.00027 0.00012 -0.00037 -0.00012 0.00051 0.00051 -0.00005 -0.00004 -0.00074 0.00005 -0.00028 0.00018 -0.00066 0.00114 -0.00051 0.00005 0.00018 -0.00028 0.00113 -0.00066 -0.00051 0.00305 -0.00269 -0.00339 -0.00249 -0.00181 -0.00302 0.00264 0.00339 0.00182 0.00249 -0.00388 0.00688 0.00602 -0.00033 0.00386 -0.00690 -0.00607 0.00038 0.00231 -0.00392 -0.00224 0.00389 -0.00491 -0.00544 -0.00438 0.00500 0.00447 0.00554 3.84786 2.58027 2.80416 2.58027 2.80416 2.58059 2.59816 2.58059 2.59816 2.57112 2.57112 2.83407 2.07335 2.07335 2.08299 2.07580 2.08285 2.08300 2.08285 2.07580 2.04808 2.04808 1.99720 1.99720 1.98477 2.18316 2.05002 2.05000 2.07570 2.00552 2.20197 2.07569 2.00552 2.20197 1.91334 1.83136 1.83136 1.95022 1.95020 1.97864 1.92732 1.81277 1.92665 1.94317 1.90791 1.94470 1.92731 1.92666 1.81278 1.90791 1.94317 1.94470 0.01776 -3.12464 -1.07741 3.12081 1.03437 -0.01770 3.12468 1.07745 -1.03433 -3.12077 0.01549 -3.13093 3.13751 -0.00497 -0.01551 3.13090 -3.13747 0.00503 -3.13679 0.00392 3.13678 -0.00395 1.57298 -0.44970 -2.68755 -1.57307 2.68745 0.44960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000149 0.008671 0.003133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.040890e-05 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 1 2 2 3 3 4 4 5 5 6 6 7 10 10 11 11 11 12 12 12 10 8 11 9 12 7 9 7 8 8 9 10 13 14 15 16 17 18 19 20 2.0357 1.3652 1.4837 1.3652 1.4837 1.3658 1.3751 1.3658 1.3751 1.3609 1.3609 1.4996 1.0972 1.0972 1.1023 1.0984 1.1023 1.1023 1.1023 1.0984 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 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 8 9 7 7 8 4 4 5 2 2 5 3 3 4 1 1 1 7 7 13 2 2 2 15 15 16 3 3 3 18 18 19 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 9 8 9 5 10 10 5 6 6 4 6 6 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 117.3767 117.3764 114.4056 114.4059 113.6954 125.1131 117.4413 117.4399 118.9134 114.9013 126.1845 118.9132 114.9014 126.1848 109.6333 104.8998 104.8998 111.7422 111.7404 113.4096 110.424 103.8802 110.3791 111.373 109.2502 111.4522 110.4237 110.3791 103.8803 109.2504 111.3728 111.4525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 11 11 8 8 8 12 12 9 9 9 9 9 7 7 8 8 7 7 9 9 8 8 4 4 4 5 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 8 8 11 11 11 9 9 12 12 12 7 7 9 9 7 7 8 8 8 8 9 9 10 10 10 10 10 5 6 15 16 17 4 6 18 19 20 5 10 3 6 4 10 2 6 2 5 3 4 1 13 14 1 13 0.8433 -178.8742 -61.5367 178.9517 59.3693 -0.8413 178.8799 61.5389 -59.3671 -178.9499 1.1099 -179.7829 179.421 -0.2658 -1.1102 179.7825 -179.4161 0.2665 -179.8571 0.4493 179.8526 -0.4497 90.4064 -25.4539 -153.7344 -90.4165 153.7232 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98709999999988 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21356 0.77217 1.37848 1.24000 1.03986 0.54201 0.44290 0.25331 0.02689 0.02958 0.02245 1.13229 0.85938 0.95073 0.86152 0.97148 1.20992 1.27252 0.10449 0.36978 0.44838 1.13229 0.85938 0.95073 0.86151 0.97151 1.20991 1.27252 0.10443 0.36982 0.44837 1.15967 0.83032 0.88782 0.71759 1.09490 0.97620 0.90247 0.17878 0.00334 0.29338 1.15967 0.83032 0.88782 0.71772 1.09468 0.97629 0.90246 0.17869 0.00362 0.29342 1.15965 0.83036 0.88815 0.71471 0.91035 1.14294 0.91235 -0.15896 0.26819 0.27625 1.17443 0.81411 0.78864 0.28127 0.87576 0.92594 0.75587 0.14214 -0.08867 0.20928 1.17434 0.81423 0.78825 0.23658 0.85596 0.88171 0.80547 0.01325 0.22049 0.18368 1.17434 0.81423 0.78825 0.23656 0.85601 0.88168 0.80548 0.01331 0.22042 0.18367 1.17430 0.81407 0.72033 0.89589 1.00120 0.84939 0.80825 0.31851 0.09591 0.13709 1.17427 0.81432 0.75244 0.65613 0.77218 0.91541 0.98329 0.10574 0.15411 0.19704 1.17427 0.81432 0.75245 0.65613 0.77198 0.91567 0.98328 0.10560 0.15424 0.19702 0.50877 0.18538 0.50884 0.18526 0.51433 0.25108 0.51561 0.24349 0.51374 0.24422 0.51434 0.25107 0.51372 0.24424 0.51566 0.24339 0.0012 -1.9189 -2.0272 2.7914 -62.3075 -93.5090 -76.4774 0.0157 -0.0022 1.8920 15.1238 -16.0777 0.9539 0.0157 -0.0022 1.8920 -0.0788 94.0993 -23.1539 -0.0075 50.3668 -8.4761 -0.0159 27.8935 -22.2360 0.0036 -1326.8969 -1992.2339 -206.0171 0.3872 -0.0716 0.2497 94.8624 -0.0490 74.9806 -609.5649 -311.9239 -319.2321 27.7055 -0.0100 0.0430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98709999999988 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20BrOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.748651 0.000000 5.748572 4.595500 0.000000 3.618242 4.087815 2.360049 0.000000 3.618338 2.360051 4.087810 2.424192 0.000000 5.288547 2.297856 2.297856 2.439752 2.439749 0.000000 2.905943 3.564366 3.564363 1.365794 1.365794 2.746719 0.000000 4.744676 1.365182 3.512172 2.723016 1.375088 1.360855 2.303976 0.000000 4.744610 3.512171 1.365183 1.375089 2.723011 1.360854 2.303972 2.278670 0.000000 2.035704 4.808976 4.808991 2.449916 2.449899 4.246357 1.499639 3.682850 3.682859 0.000000 5.797637 1.483746 5.920129 4.969596 2.714758 3.657658 4.079817 2.434771 4.713273 4.979566 0.000000 5.797537 5.920127 1.483748 2.714747 4.969586 3.657658 4.079806 4.713272 2.434769 4.979582 7.147516 0.000000 2.548814 5.654985 4.852900 2.589536 3.339407 4.763475 2.161402 4.438520 3.939719 1.097162 5.948919 4.720259 0.000000 2.548813 4.852801 5.654996 3.339434 2.589436 4.763431 2.161379 3.939637 4.438517 1.097161 4.720149 5.948949 1.834133 0.000000 5.802630 2.134975 6.181541 5.002302 2.696348 4.021440 3.998002 2.752089 4.925547 4.717336 1.102319 7.318261 5.629897 4.273659 0.000000 6.837326 2.046909 6.642057 5.947567 3.783045 4.344287 5.141872 3.291223 5.534430 6.077611 1.098373 7.956518 7.042555 5.801867 1.817697 0.000000 5.146731 2.134363 6.155763 4.975636 2.677838 4.000021 3.969002 2.736351 4.900823 4.688470 1.102254 7.284677 5.740059 4.431943 1.797568 1.818501 0.000000 5.802565 6.181509 2.134972 2.696376 5.002274 4.021415 3.998001 4.925515 2.752096 4.717377 7.318245 1.102319 4.273783 5.629972 7.323064 8.181002 7.507085 0.000000 5.146597 6.155782 2.134363 2.677782 4.975637 4.000037 3.968975 4.900843 2.736332 4.688458 7.284685 1.102254 4.432036 5.740052 7.507092 8.144710 7.254494 1.797570 0.000000 6.837214 6.642060 2.046911 3.783035 5.947560 4.344291 5.141862 5.534432 3.291223 6.077627 7.956522 1.098373 5.801978 7.042587 8.181029 8.688303 8.144697 1.817695 1.818503 0.000000 0.7299026 0.4358245 0.2889219 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3828 NPrTT= 19371 LenC2= 3636 LenP2D= 12638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -560.596805980796 -560.624062670629 -0.027256689833 -560.792800496708 -0.168737826079 -560.793597449064 -0.000796952355 -560.797315424984 -0.003717975921 -560.797811630705 -0.000496205721 -560.797839894953 -0.000028264248 -560.797843309864 -0.000003414911 -560.797843463611 -0.000000153747 -560.797843471057 -0.000000007446 -560.797843472042 -0.000000000985 -560.797843472110 -0.000000000068 -560.797843472132 -0.000000000022 -560.797843472136 -0.000000000003 -560.797843472 14 5.503094907145e+02 -2.667713202420e+03 8.752864396035e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46075113. IVT= 76815 IEndB= 76815 NGot= 4160749568 MDV= 4115988423 LenX= 4115988423 LenY= 4115969213 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.71036843e-04 -7.54957037e-01 -7.97558687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000013516 -0.014868121 0.021573352 0.029686012 0.021694857 0.004322668 -0.029664453 0.021646606 0.004325685 0.007398477 -0.012535808 -0.003744570 -0.007214730 -0.012689723 -0.003772281 -0.000053144 0.016907536 0.003576890 -0.000105032 -0.029266559 -0.008710179 -0.022977134 0.020194475 0.005453199 0.022954875 0.020230765 0.005456536 0.000042682 0.001767004 -0.021825406 -0.028840109 -0.011753104 -0.002273650 0.028765466 -0.011807707 -0.002267542 0.004772983 0.000869634 0.000318673 -0.004865628 0.000820225 0.000265865 0.000164749 -0.006422125 -0.003423476 0.000385338 0.008067852 0.001768290 0.000346128 -0.007284820 0.000312855 -0.000151726 -0.006427382 -0.003444577 -0.000334179 -0.007255581 0.000300757 -0.000324089 0.008111978 0.001786910 0.029686012 0.012822192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.810296833221 -560.810412205490 -0.000115372269 -560.810399746498 0.000012458992 -560.810414285476 -0.000014538978 -560.810414825427 -0.000000539951 -560.810414837303 -0.000000011876 -560.810414839081 -0.000000001777 -560.810414839124 -0.000000000044 -560.810414839151 -0.000000000026 -560.810414839137 0.000000000014 -560.810414839 10 5.496012800588e+02 -2.643662477755e+03 8.638515219239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46075113. IVT= 76815 IEndB= 76815 NGot= 4160749568 MDV= 4115988423 LenX= 4115988423 LenY= 4115969213 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= 9453 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 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 -18.823111 -18.823111 -14.030298 -14.030295 -14.026929 -10.049245 -10.049238 -10.015137 -9.969515 -9.959975 -9.959972 -1.026310 -1.012249 -0.945338 -0.858174 -0.837991 -0.762968 -0.692942 -0.681576 -0.664943 -0.586291 -0.585309 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2.561875 2.721837 2.540778 2.510460 3.037352 2.919405 3.084087 2.480208 2.775159 2.502600 2.515777 2.654083 2.537060 2.676616 2.710713 2.638032 2.804162 3.020832 3.842810 4.138965 4.032400 5.342076 5.318813 3.076913 57.387444 57.405564 57.400846 57.392033 57.390340 57.382291 80.075825 80.071018 80.068991 105.845424 105.843935 5.496012800588D+02 PT517.700S Fri May 5 13:06:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O N N N C C C C C C H H H H H H H H 0.038787 -0.180488 -0.180473 -0.044461 -0.044708 0.056020 0.121233 0.026030 0.026041 -0.814951 -0.524920 -0.524950 0.305842 0.305892 0.234594 0.240898 0.242043 0.234590 0.242036 0.240946 0.00000 -10.04925 -10.04924 -10.01514 -9.96951 -9.95997 -9.95997 -1.02631 -1.01225 -0.94534 -0.85817 -0.83799 -0.76297 -0.69294 -0.68158 -0.66494 -0.58629 -0.58531 -0.54179 -0.50475 -0.46906 -0.45779 -0.42966 -0.42926 -0.40639 -0.40519 -0.39792 -0.39163 -0.37434 -0.34437 -0.33487 -0.31551 -0.31336 -0.31330 -0.25715 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-0.07102 -0.00775 0.01540 -0.02520 -0.02701 -0.01770 0.01268 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 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 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21557 0.77041 1.37374 1.22997 1.03789 0.55379 0.45514 0.28162 0.02938 0.02979 0.02236 1.13237 0.85931 0.95515 0.87531 0.96473 1.19448 1.26672 0.12479 0.37477 0.45082 1.13237 0.85931 0.95515 0.87531 0.96474 1.19447 1.26672 0.12478 0.37478 0.45082 1.15973 0.83031 0.88636 0.74440 1.08522 0.95681 0.89855 0.19449 0.02110 0.30334 1.15973 0.83031 0.88636 0.74440 1.08507 0.95696 0.89855 0.19424 0.02136 0.30334 1.15973 0.83030 0.89166 0.73240 0.90071 1.12887 0.90804 -0.13769 0.27317 0.28363 1.17450 0.81415 0.78892 0.29275 0.85923 0.91435 0.75273 0.12918 -0.09478 0.20916 1.17441 0.81426 0.78922 0.25083 0.85026 0.87052 0.79581 0.01102 0.21414 0.18889 1.17441 0.81426 0.78922 0.25083 0.85031 0.87046 0.79581 0.01112 0.21404 0.18889 1.17441 0.81408 0.72527 0.88721 0.99906 0.83748 0.77475 0.29712 0.09913 0.15819 1.17438 0.81429 0.75406 0.67733 0.72417 0.92230 0.98011 0.09796 0.15995 0.19809 1.17438 0.81429 0.75406 0.67733 0.72396 0.92252 0.98010 0.09786 0.16006 0.19809 0.50608 0.19238 0.50608 0.19237 0.51024 0.24916 0.51267 0.24760 0.50957 0.24286 0.51024 0.24916 0.50957 0.24286 0.51267 0.24760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O N N N C C C C C C H H H H H H H H 0.000343 -0.198440 -0.198441 -0.080323 -0.080334 0.029200 0.159803 0.040645 0.040646 -0.766695 -0.502647 -0.502647 0.301547 0.301549 0.240598 0.239733 0.247566 0.240595 0.247569 0.239733 0.00000 1.80058674e-04 -6.14064780e-01 -8.06672658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -1.5608 -2.0504 2.5768 -59.1971 -93.9885 -77.0206 0.0149 -0.0021 2.5011 17.5383 -17.2531 -0.2852 0.0149 -0.0021 2.5011 -0.0729 107.3806 -22.4097 0.0030 58.0405 -7.3663 -0.0116 30.4024 -23.1905 0.0051 -1318.7209 -2134.3017 -216.9840 0.2449 -0.0352 0.1244 107.0635 -0.0108 81.4703 -624.6759 -319.5719 -340.4249 33.5278 -0.0061 0.0114 0 -560.8104148 4.961E-9 3.03E-4 13.0392915,-12.8272478,-0.2120437,0.011051,-0.0015388,1.8595263 C01[X(C6H8Br1N3O2)] 0.0001801 -0.6140648 -0.8066727 @ -0.000000290 -0.000076854 0.000171268 -0.000276965 0.000333021 -0.000248985 0.000276655 0.000332678 -0.000246828 -0.000356066 0.000233182 0.000312383 0.000355651 0.000233257 0.000310659 -0.000000292 -0.000454519 -0.000493832 -0.000000277 0.000226653 -0.001378134 0.000294019 -0.000323562 0.000640926 -0.000292780 -0.000321831 0.000632207 -0.000000135 -0.000162028 0.000535434 0.000274796 -0.000299466 -0.000008954 -0.000274272 -0.000298845 -0.000007679 -0.000008029 0.000041938 -0.000136053 0.000008372 0.000040554 -0.000137134 -0.000098861 0.000134029 -0.000047923 -0.000166810 0.000045061 0.000018219 -0.000065725 0.000069146 0.000057065 0.000098657 0.000133677 -0.000047952 0.000065793 0.000068777 0.000056880 0.000166561 0.000045133 0.000018433 225.98709999999988 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20BrOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035571 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.98709999999988 0 1 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20BrOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4684.inp" -scrdir="/scratch/" chk=000035571-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 000035571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.001292 0.000305 0.014695 0.005551 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.161675e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 669.3992757127 137 315 137 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98709999999988 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20BrOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.748651 0.000000 5.748572 4.595500 0.000000 3.618242 4.087815 2.360049 0.000000 3.618337 2.360051 4.087810 2.424192 0.000000 5.288547 2.297857 2.297856 2.439751 2.439748 0.000000 2.905943 3.564366 3.564362 1.365793 1.365795 2.746718 0.000000 4.744676 1.365183 3.512172 2.723016 1.375088 1.360855 2.303976 0.000000 4.744610 3.512171 1.365183 1.375089 2.723011 1.360854 2.303972 2.278669 0.000000 2.035705 4.808976 4.808991 2.449917 2.449899 4.246357 1.499639 3.682849 3.682859 0.000000 5.797637 1.483746 5.920129 4.969596 2.714758 3.657659 4.079817 2.434772 4.713273 4.979567 0.000000 5.797536 5.920128 1.483748 2.714747 4.969586 3.657657 4.079806 4.713271 2.434769 4.979582 7.147517 0.000000 2.548813 5.654985 4.852900 2.589536 3.339407 4.763475 2.161402 4.438520 3.939719 1.097162 5.948920 4.720259 0.000000 2.548813 4.852801 5.654996 3.339433 2.589436 4.763431 2.161379 3.939637 4.438517 1.097160 4.720150 5.948949 1.834132 0.000000 5.802630 2.134975 6.181541 5.002302 2.696348 4.021441 3.998003 2.752089 4.925547 4.717336 1.102319 7.318261 5.629897 4.273659 0.000000 6.837325 2.046909 6.642057 5.947566 3.783045 4.344288 5.141871 3.291223 5.534429 6.077611 1.098372 7.956518 7.042555 5.801867 1.817697 0.000000 5.146731 2.134362 6.155763 4.975636 2.677838 4.000021 3.969002 2.736350 4.900822 4.688469 1.102254 7.284677 5.740059 4.431944 1.797568 1.818500 0.000000 5.802565 6.181510 2.134971 2.696376 5.002274 4.021415 3.998001 4.925515 2.752096 4.717378 7.318245 1.102319 4.273783 5.629972 7.323065 8.181003 7.507085 0.000000 5.146596 6.155782 2.134363 2.677782 4.975636 4.000036 3.968974 4.900842 2.736332 4.688458 7.284685 1.102253 4.432035 5.740051 7.507092 8.144709 7.254494 1.797570 0.000000 6.837214 6.642060 2.046910 3.783035 5.947560 4.344290 5.141862 5.534431 3.291223 6.077627 7.956522 1.098373 5.801978 7.042586 8.181029 8.688303 8.144696 1.817695 1.818503 0.000000 C6H8BrN3O2 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 0 225.98709999999988 AuxInfo=1/0/N:11,12,10,7,8,9,1,5,4,6,2,3/E:(1,2)(5,6)(8,9)(11,12)/CRV:4.3,5.3,6.3,8.2,9.2,10.2/rA:20BrOON2N2N2C3C3C3CCCHHHHHHHH/rB:;;;;;s4s5;s2s5s6;s3s4s6;s1s7;s2;s3;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.7299025 0.4358245 0.2889219 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= 3828 NPrTT= 19371 LenC2= 3636 LenP2D= 12638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -560.621849719228 -560.638288022828 -0.016438303601 -560.804594438432 -0.166306415604 -560.804014284549 0.000580153884 -560.809098421839 -0.005084137290 -560.810380214918 -0.001281793079 -560.810407006484 -0.000026791566 -560.810411361233 -0.000004354749 -560.810411594082 -0.000000232848 -560.810411603181 -0.000000009099 -560.810411605774 -0.000000002593 -560.810411606366 -0.000000000592 -560.810411606411 -0.000000000045 -560.810411606409 0.000000000002 -560.810411606 14 5.496012461087e+02 -2.643662464814e+03 8.638515313862e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075337. IVT= 77039 IEndB= 77039 NGot= 4160749568 MDV= 4115988199 LenX= 4115988199 LenY= 4115968989 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749227 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46004466. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 2.52D+02 8.19D+00. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 1.31D+02 2.06D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 6.25D-01 1.40D-01. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 5.32D-04 3.59D-03. 46 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 1.80D-07 5.19D-05. 10 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 3.34D-11 8.69D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 1.56D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.166 -0.001 137.458 1.762 -0.001 71.675 221.352 -0.005 245.563 -3.253 -0.003 125.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.800S Fri May 5 13:07:36 2017 -18.82311 -18.82311 -14.03031 -14.03030 -14.02693 -10.04925 -10.04924 -10.01515 -9.96951 -9.95997 -9.95997 -1.02631 -1.01225 -0.94534 -0.85817 -0.83799 -0.76296 -0.69294 -0.68157 -0.66494 -0.58629 -0.58531 -0.54179 -0.50475 -0.46906 -0.45779 -0.42966 -0.42926 -0.40639 -0.40519 -0.39791 -0.39163 -0.37434 -0.34437 -0.33488 -0.31551 -0.31336 -0.31330 -0.25715 -0.25543 -0.25203 -0.24859 -0.24422 -0.23248 -0.11558 -0.07325 -0.04294 0.02283 0.03596 0.03745 0.04445 0.04671 0.06102 0.08906 0.10058 0.12207 0.13398 0.13824 0.14627 0.16486 0.16580 0.16724 0.16938 0.19219 0.20367 0.20987 0.21563 0.21874 0.22487 0.25212 0.25672 0.25941 0.27501 0.27956 0.28043 0.29365 0.30535 0.31314 0.33281 0.34852 0.36496 0.38869 0.39643 0.40101 0.41733 0.42606 0.43592 0.45611 0.47206 0.48891 0.52538 0.53332 0.56529 0.56980 0.62744 0.64405 0.68092 0.69209 0.70471 0.71779 0.74242 0.77594 0.78201 0.80110 0.81648 0.83688 0.85587 0.87318 0.91403 0.96177 1.00594 1.04275 1.05391 1.07081 1.07565 1.10026 1.11772 1.13520 1.18292 1.29648 1.32392 1.39156 1.43024 1.70007 1.71246 6.24602 22.37006 22.40733 22.40807 22.49825 22.50921 22.58289 31.45967 31.50542 31.51611 41.50282 41.50360 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 Br O O N N N C C C C C C H H H H H H H H 0.000287 -0.198439 -0.198439 -0.080328 -0.080338 0.029151 0.159694 0.040674 0.040675 -0.766509 -0.502631 -0.502631 0.301525 0.301527 0.240599 0.239732 0.247560 0.240597 0.247563 0.239731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O N N N C C C C C C 0.000287 -0.198439 -0.198439 -0.080328 -0.080338 0.029151 0.159694 0.040674 0.040675 -0.163457 0.225260 0.225261 0.00000 -4.90007989e-01 -7.33636182e-05 8.87477348e-01 1.24166236e+02 -1.46795317e-03 1.37458431e+02 1.76241238e+00 -5.93007966e-04 7.16750634e+01 -3.5588 0.0002 0.0007 0.0007 4.0904 7.2400 28.5144 70.4846 81.7613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4864 70.4829 81.7608 122.5656 133.6689 148.3848 179.1231 195.8694 207.6086 220.6033 242.3009 347.9666 378.5216 512.6759 524.3013 565.3623 620.4686 622.7946 709.1561 718.1968 812.2973 835.7108 893.4817 906.4689 945.9864 1006.2675 1055.4156 1114.0680 1114.7162 1118.4475 1142.6606 1157.4949 1230.8138 1238.8223 1310.3257 1335.6427 1377.4018 1418.7223 1439.2181 1447.5761 1452.5819 1452.6922 1458.1629 1461.4772 1473.4860 1502.4768 3010.0206 3010.2099 3088.2825 3114.9200 3114.9697 3155.6105 3155.7369 3186.5804 6.0910 10.7612 3.0972 1.2749 1.1012 3.0448 3.6506 4.8830 2.5868 10.2455 7.0041 2.8071 4.7473 7.6443 10.0318 7.8341 5.5798 4.5853 12.1347 8.7358 11.3231 3.8430 13.4180 2.0896 9.2970 5.3682 4.8514 1.2519 1.2519 1.3467 1.5643 1.4879 1.1635 5.5972 4.2447 7.1304 2.1301 1.4584 1.3466 3.3595 1.0500 1.0509 1.0844 1.0653 2.1333 5.4390 1.0292 1.0293 1.0558 1.1048 1.1048 1.1052 1.1052 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