Gaussian 09 GINC-KIMIK2025 CBGUSER 000026095 EM64L-G09RevD.01 29-Apr-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 167.97089999999997 0 1 AuxInfo=1/0/N:6,8,7,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrNN2C3C3C3C3C3HHHHH/rB:;;s2;s1s4;s4;s3s5;s3s6;s6;s7;s8;s2;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-509.inp" -scrdir="/scratch/" chk=000026095.chk nprocshared=4 mem=7GB #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 000026095 1 2 3 4 5 6 7 8 9 10 11 12 13 79 14 14 12 12 12 12 12 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 4 4 5 6 6 7 8 5 4 12 13 7 8 5 6 7 8 9 10 11 1.8908 1.4121 1.0113 1.0114 1.3517 1.3519 1.3903 1.3905 1.3856 1.3854 1.085 1.086 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 7 2 2 5 1 1 4 4 4 8 3 3 5 3 3 6 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 13 13 8 5 6 6 4 7 7 8 9 9 5 10 10 6 11 11 119.7479 120.2139 120.0381 116.3696 121.5365 118.7275 119.736 122.7243 119.3756 117.9001 117.9111 121.7742 120.3147 124.0471 114.272 121.6809 124.0361 115.1699 120.794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 8 8 7 7 2 2 6 6 2 2 5 5 1 1 4 4 4 4 9 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 6 5 6 5 10 6 11 1 7 1 7 8 9 8 9 3 10 3 10 3 11 3 11 0.0536 -179.9653 179.9545 -0.0643 -0.0202 179.9986 -0.0005 -179.9906 -0.0143 179.9717 -179.9953 -0.0093 -179.9907 0.0187 -0.0092 -179.9998 -179.9884 -0.0084 0.0252 -179.9949 0.0148 -179.9956 -179.9945 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 1653 NPrTT= 8296 LenC2= 1635 LenP2D= 6331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 1.35D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01532 0.01532 0.01994 0.02225 0.02245 0.02251 0.02273 0.02293 0.02296 0.02316 0.13993 0.16000 0.16000 0.16028 0.16115 0.16848 0.21579 0.22841 0.23575 0.24997 0.25154 0.35295 0.35439 0.35539 0.41497 0.43727 0.45721 0.45739 0.46092 0.47505 0.50596 0.54380 0.56426 RFO step: Lambda=-3.12527742D-05 EMin= 1.53224908D-02 1 2 3 0.00206136 0.00000705 0.00000000 0.00000534 0.00000366 0.00000366 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.71778 2.61160 1.92382 1.92024 2.58090 2.58938 2.70045 2.70116 2.66305 2.65845 2.07130 2.07086 2.07110 2.09860 2.10320 2.08138 2.03767 2.13447 2.12490 2.02382 2.09049 2.08684 2.10586 2.08686 2.09266 2.10367 2.14624 2.03529 2.10166 2.16592 2.01794 2.09933 0.00028 -3.14136 3.14122 -0.00042 0.00004 -3.14158 -0.00002 3.14156 -0.00011 3.14154 3.14152 -0.00001 -3.14152 0.00004 0.00003 3.14159 -3.14156 0.00006 -0.00002 -3.14159 -0.00001 3.14159 -3.14157 0.00003 0.00074 -0.00065 0.00002 -0.00013 0.00003 -0.00065 -0.00058 0.00010 -0.00245 -0.00176 -0.00020 -0.00048 -0.00025 -0.00005 0.00043 -0.00038 -0.00027 0.00077 0.00033 -0.00110 -0.00076 -0.00029 0.00105 0.00041 -0.00012 -0.00029 -0.00022 0.00022 -0.00001 0.00013 0.00005 -0.00018 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 0.00366 -0.00463 0.00027 0.00036 -0.00044 0.00033 0.00090 0.00098 -0.00081 -0.00036 0.00085 -0.00014 -0.00009 -0.00026 0.00127 -0.00101 -0.00154 0.00145 0.00318 -0.00464 -0.00458 -0.00008 0.00466 0.00101 -0.00208 0.00107 -0.00144 0.00227 -0.00082 0.00195 -0.00075 -0.00120 -0.00008 -0.00006 0.00007 0.00009 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00358 0.00152 -0.00002 -0.00053 0.00078 -0.00125 -0.00125 0.00039 -0.00476 -0.00346 -0.00114 -0.00124 -0.00047 -0.00002 0.00215 -0.00212 0.00010 0.00254 -0.00048 -0.00206 -0.00025 -0.00125 0.00150 0.00174 0.00089 -0.00264 -0.00025 0.00008 0.00018 -0.00103 0.00131 -0.00028 -0.00009 -0.00010 0.00018 0.00017 -0.00007 -0.00002 0.00002 0.00004 0.00006 -0.00001 0.00007 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00006 0.00006 0.00002 0.00003 0.00002 -0.00001 -0.00003 0.00724 -0.00311 0.00025 -0.00017 0.00033 -0.00093 -0.00035 0.00138 -0.00557 -0.00383 -0.00029 -0.00139 -0.00056 -0.00028 0.00341 -0.00313 -0.00146 0.00398 0.00270 -0.00668 -0.00483 -0.00133 0.00617 0.00275 -0.00119 -0.00156 -0.00169 0.00234 -0.00065 0.00092 0.00056 -0.00148 -0.00017 -0.00016 0.00025 0.00026 -0.00005 -0.00001 0.00002 0.00004 0.00007 0.00001 0.00006 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00006 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00003 3.72502 2.60849 1.92407 1.92007 2.58124 2.58844 2.70010 2.70254 2.65748 2.65462 2.07101 2.06948 2.07055 2.09831 2.10662 2.07825 2.03622 2.13845 2.12760 2.01713 2.08565 2.08550 2.11203 2.08961 2.09148 2.10210 2.14455 2.03763 2.10101 2.16683 2.01850 2.09786 0.00011 -3.14152 3.14147 -0.00016 -0.00001 -3.14159 0.00000 -3.14159 -0.00004 3.14155 3.14158 -0.00001 -3.14156 0.00003 0.00000 3.14159 -3.14157 0.00000 0.00002 -3.14159 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002451 0.000529 0.008757 0.002062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.897057e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 4 4 5 6 6 7 8 5 4 12 13 7 8 5 6 7 8 9 10 11 1.9674 1.382 1.018 1.0161 1.3658 1.3702 1.429 1.4294 1.4092 1.4068 1.0961 1.0959 1.096 -DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0025|-DE/DX = -0.0018|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 4 12 7 2 2 5 1 1 4 4 4 8 3 3 5 3 3 6 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 13 13 8 5 6 6 4 7 7 8 9 9 5 10 10 6 11 11 120.2408 120.5047 119.2545 116.7501 122.2961 121.7478 115.9561 119.776 119.5669 120.6571 119.5682 119.9007 120.5311 122.9707 116.6133 120.416 124.0978 115.6192 120.283 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 12 12 13 13 8 8 7 7 2 2 6 6 2 2 5 5 1 1 4 4 4 4 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 4 4 4 4 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 6 5 6 5 10 6 11 1 7 1 7 8 9 8 9 3 10 3 10 3 11 3 0.0159 -179.9867 179.9785 -0.0241 0.0023 -179.9992 -0.0013 -180.0019 -0.0065 179.9968 179.996 -0.0008 -179.9958 0.0022 0.0017 179.9997 -179.998 0.0036 -0.0013 -179.9997 -0.0007 -180.0001 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.97089999999997 AuxInfo=1/0/N:6,8,7,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrNN2C3C3C3C3C3HHHHH/rB:;;s2;s1s4;s4;s3s5;s3s6;s6;s7;s8;s2;s2;/rC:;;;;;;;;;;;;; 0.000000 3.174775 0.000000 4.133382 4.206916 0.000000 2.889731 1.412059 2.795140 0.000000 1.890810 2.445544 2.417542 1.390344 0.000000 4.177714 2.411428 2.417398 1.390530 2.405099 0.000000 2.839983 3.689026 1.351747 2.378230 1.385632 2.728488 0.000000 4.617632 3.667459 1.351918 2.378361 2.728726 1.385438 2.297447 0.000000 5.057050 2.659372 3.386117 2.167855 3.400819 1.084968 3.812776 2.148029 0.000000 2.972892 4.599515 2.052716 3.380753 2.163359 3.813145 1.086041 3.255641 4.896650 0.000000 5.700628 4.559222 2.062205 3.374427 3.812997 2.153113 3.261287 1.085026 2.488562 4.108591 0.000000 2.711620 1.011330 4.802401 2.105674 2.658850 3.326719 4.029874 4.478612 3.666948 4.781256 5.439458 0.000000 4.182401 1.011397 4.783601 2.110500 3.354492 2.612307 4.487189 3.987989 2.426299 5.465310 4.712111 1.752070 0.000000 2.8639782 0.9871012 0.7340893 -9.93469 -9.91621 -0.88554 -0.85150 -0.78758 -0.72393 -0.69152 -0.59194 -0.57485 -0.50198 -0.49750 -0.43552 -0.42695 -0.39962 -0.39568 -0.38562 -0.33502 -0.31162 -0.29574 -0.27513 -0.23499 -0.20397 -0.20387 -0.05234 -0.04253 -0.04031 0.02598 0.04670 0.05163 0.07044 0.09338 0.10538 0.12787 0.14682 0.15811 0.17446 0.20494 0.21783 0.24744 0.27170 0.27317 0.28299 0.32326 0.33345 0.34087 0.34295 0.35934 0.37497 0.38836 0.39290 0.41935 0.43103 0.44262 0.45042 0.45851 0.47168 0.49341 0.51116 0.55251 0.61177 0.64011 0.64468 0.66594 0.68218 0.72623 0.80375 0.85216 0.90680 0.92988 0.94305 0.96564 1.04092 1.11000 1.13457 1.20745 1.29347 1.40922 1.46713 8.08033 22.27844 22.51882 22.57233 22.65690 22.72908 31.48030 31.52195 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 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 -14.02445 -13.99282 -9.97805 -9.95839 -9.93931 -9.93469 -9.91621 -0.88554 -0.85150 -0.78758 -0.72393 -0.69152 -0.59194 -0.57485 -0.50198 -0.49750 -0.43552 -0.42695 -0.39962 -0.39568 -0.38562 -0.33502 -0.31162 -0.29574 -0.27513 -0.23499 -0.20397 -0.20387 -0.05234 -0.04253 -0.04031 0.02598 0.04670 0.05163 0.07044 0.09338 0.10538 0.12787 0.14682 0.15811 0.17446 0.20494 0.21783 0.24744 0.27170 0.27317 0.28299 0.32326 0.33345 0.34087 0.34295 0.35934 0.37497 0.38836 0.39290 0.41935 0.43103 0.44262 0.45042 0.45851 0.47168 0.49341 0.51116 0.55251 0.61177 0.64011 0.64468 0.66594 0.68218 0.72623 0.80375 0.85216 0.90680 0.92988 0.94305 0.96564 1.04092 1.11000 1.13457 1.20745 1.29347 1.40922 1.46713 8.08033 22.27844 22.51882 22.57233 22.65690 22.72908 31.48030 31.52195 -0.00005 -0.00002 -0.00039 0.00025 -0.00016 -0.00020 -0.00029 0.07189 0.05686 0.47419 -0.12857 0.29157 0.06799 -0.13311 0.00252 0.08267 -0.04742 -0.10147 0.02544 0.10361 -0.00004 0.02645 0.00000 0.00000 -0.00751 0.00000 0.01224 -0.00033 0.00002 -0.00031 -0.21457 0.01271 0.00001 0.02427 -0.02889 -0.00001 -0.03207 0.06310 0.00925 -0.00359 -0.05586 0.11177 -0.00683 0.04592 0.04144 -0.00028 0.13502 0.00011 -0.09161 -0.07514 0.00002 0.01510 0.01335 -0.00003 -0.09766 0.04749 0.00528 -0.00004 0.00000 -0.00266 -0.04581 -0.03159 -0.00010 0.02035 -0.02526 -0.00006 -0.00535 0.03022 0.01479 -0.15336 -0.05395 0.02711 0.00527 -0.03862 -0.03412 -0.02688 -0.02833 0.02908 -0.00036 -0.00658 -0.01750 -0.01768 0.01292 -2.37695 0.03860 0.02245 -0.01501 0.04681 0.04180 0.00483 0.00319 0.00077 -0.00054 0.00222 -0.00016 0.00082 -0.00034 0.00035 0.02953 0.02832 0.28745 -0.10019 0.24631 0.07583 -0.14584 0.01008 0.07401 -0.08306 -0.11184 0.00710 0.08461 -0.00006 0.02563 0.00000 0.00004 0.00401 0.00001 0.04452 -0.00125 0.00004 -0.00087 -0.60944 0.05449 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0.08974 0.00460 0.00687 -0.00331 0.00463 -0.00021 -0.01054 -0.00546 0.00058 0.00014 -0.00007 0.00039 0.00068 0.00025 0.00033 -0.00218 0.01064 -0.01033 -0.01625 0.00045 -0.00125 0.03556 -0.08427 0.05994 -0.08895 0.05662 -0.05632 0.05702 0.00005 -0.03344 -0.00002 -0.00005 0.06256 0.00002 0.01082 -0.00031 0.00016 0.00021 0.05088 0.39693 0.00004 0.39672 0.42308 -0.00006 1.33593 -1.45448 0.21004 0.13274 1.05714 -0.01944 0.10561 -0.74867 0.01635 0.00002 0.17156 -0.00007 0.06163 -0.08144 -0.00010 -0.12700 -0.17029 0.00010 -0.12654 0.03850 -0.31097 -0.00001 0.00025 0.46171 0.24577 -0.75417 -0.00252 -0.33463 -0.05445 0.00025 0.13619 0.22803 -0.35754 -0.90916 2.17209 0.76263 -1.31548 0.93173 -0.28075 0.93570 0.66492 -0.01629 0.48188 -0.18737 -0.03836 0.52236 0.07534 -0.83164 -0.01718 0.00117 -0.02654 0.00278 0.01449 -0.02937 -0.01350 0.00023 0.00003 0.00000 -0.00020 -0.00005 -0.00004 0.00007 0.04034 0.09375 -0.04805 -0.07325 0.02375 0.09040 0.05071 0.18931 0.06331 0.15963 -0.04020 -0.04242 -0.01204 0.00008 0.04097 -0.00001 0.00001 0.01300 0.00001 0.00407 -0.00019 -0.00005 0.00010 0.01178 0.04872 0.00006 -0.02060 0.12469 -0.00002 -0.00692 0.05169 -0.05903 0.05099 -0.00037 -0.03351 0.04261 -0.12784 -0.00947 0.00011 -0.03850 0.00005 -0.02381 -0.05442 -0.00003 -0.03613 -0.19704 -0.00006 -0.00700 0.13417 -0.04226 -0.00013 0.00005 0.03827 0.00302 -0.10667 -0.00035 0.03443 0.02412 -0.00041 -0.14435 -0.04766 -0.12141 -0.22551 0.35666 -0.13372 0.50992 -0.26636 -0.05076 -0.48185 -0.65883 -0.68001 0.38659 0.18720 -0.14889 -0.58247 -0.13246 0.08021 0.00460 -0.00310 0.00287 -0.00868 -0.00295 -0.01234 -0.00590 0.00042 -0.00021 -0.00055 -0.00003 0.00010 0.00143 0.00019 0.00518 0.01469 -0.00057 -0.01764 0.01028 0.03657 0.01905 0.09086 0.02946 0.12819 -0.01098 -0.03840 -0.01240 0.00009 0.05362 -0.00007 0.00004 0.02103 -0.00002 0.02161 -0.00061 -0.00034 0.00019 -0.00205 0.52562 0.00049 -0.38382 1.50815 -0.00058 -0.93405 0.48085 -0.22172 0.50331 -0.55320 -0.03555 0.30280 -1.15342 -0.41024 0.00320 0.18861 -0.00011 0.03323 0.07488 0.00009 -0.15700 -0.34019 0.00002 0.00704 0.31543 -0.11955 0.00002 0.00011 0.00126 0.01579 -0.60361 -0.00243 0.43330 -0.09170 -0.00021 -0.31578 -0.39928 0.01179 0.66825 -2.54672 -0.17882 -0.60264 0.95395 0.29540 0.94452 0.11581 0.17897 0.56637 -0.03453 0.23926 0.48141 0.30364 -0.06529 -0.01234 -0.05636 -0.03087 0.01685 -0.00143 -0.02442 0.01019 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21248 0.80013 1.00855 1.30432 1.36330 0.22353 0.47237 0.54525 0.00952 0.01933 0.02275 1.15904 0.83139 0.81162 0.76405 0.96925 0.96344 1.21798 0.19746 0.20546 0.56373 1.15976 0.83033 0.89322 0.72981 1.04804 1.03082 0.85322 0.10859 0.06157 0.29370 1.17441 0.81406 0.77475 0.23289 0.89756 0.89616 0.78552 -0.13834 -0.20795 0.16029 1.17431 0.81398 0.73253 0.72211 0.80893 0.92410 0.88601 -0.01260 -0.01426 0.30102 1.17426 0.81411 0.74873 0.50054 0.90716 0.94515 0.81966 -0.03464 0.18584 0.25885 1.17439 0.81408 0.76934 0.46682 0.87287 0.97373 0.75925 0.12511 0.16968 0.19719 1.17439 0.81416 0.77025 0.46580 0.97301 0.87831 0.75262 0.16276 0.11598 0.21967 0.51607 0.24896 0.51870 0.22210 0.52144 0.23125 0.49158 0.19216 0.49626 0.19293 1.8618 3.7319 -0.0023 4.1705 -55.1756 -48.2581 -59.4768 -1.3661 -0.0044 -0.0063 -0.8721 6.0454 -5.1733 -1.3661 -0.0044 -0.0063 -50.1920 51.1842 0.0035 -11.8096 29.8614 -0.0076 -24.0375 7.8829 -0.0101 -0.0100 -914.9018 -474.7161 -70.1212 53.3966 -0.0083 93.0114 -0.0365 0.0065 -0.0040 -251.0104 -187.2918 -115.8046 -0.0172 -0.0180 26.3497 0 0 0 0 0 0 0 0 0 0 0 0 0 167.97089999999997 AuxInfo=1/0/N:6,8,7,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrNN2C3C3C3C3C3HHHHH/rB:;;s2;s1s4;s4;s3s5;s3s6;s6;s7;s8;s2;s2;/rC:;;;;;;;;;;;;; 0.000000 3.190357 0.000000 4.232849 4.264347 0.000000 2.950413 1.382000 2.882347 0.000000 1.967362 2.462189 2.438449 1.429018 0.000000 4.260038 2.456003 2.453142 1.429393 2.423489 0.000000 2.931296 3.741051 1.365756 2.466106 1.409223 2.774159 0.000000 4.715957 3.725735 1.370239 2.450871 2.749724 1.406789 2.329696 0.000000 5.141088 2.712323 3.432772 2.192394 3.429570 1.096083 3.869531 2.178784 0.000000 3.033153 4.636762 2.099310 3.460957 2.179562 3.869822 1.095855 3.312469 4.964888 0.000000 5.810676 4.625599 2.092227 3.449038 3.845232 2.176055 3.304610 1.095981 2.516278 4.183165 0.000000 2.699566 1.018043 4.857167 2.088900 2.678453 3.375632 4.077080 4.537782 3.725942 4.805139 5.507846 0.000000 4.199105 1.016148 4.859857 2.090017 3.379851 2.671652 4.554018 4.065806 2.497294 5.519915 4.799324 1.755007 0.000000 2.7939520 0.9452096 0.7062734 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= 91 91 91 91 91 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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= 1653 NPrTT= 8296 LenC2= 1635 LenP2D= 6296. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 1.40D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 91 91 91 91 91 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -315.891047713883 -315.908783668421 -0.017735954538 -315.974322810449 -0.065539142028 -315.690648460099 0.283674350350 -315.966006864234 -0.275358404135 -316.001553906611 -0.035547042377 -316.001673210859 -0.000119304248 -316.001714522742 -0.000041311883 -316.001717024009 -0.000002501267 -316.001717289618 -0.000000265608 -316.001717305892 -0.000000016275 -316.001717307698 -0.000000001806 -316.001717307708 -0.000000000010 -316.001717307727 -0.000000000019 -316.001717308 14 3.060618659051e+02 -1.369749849228e+03 4.279970008168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9719182. IVT= 44511 IEndB= 44511 NGot= 939524096 MDV= 930716195 LenX= 930716195 LenY= 930707473 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.32504882e-01 1.46823665e+00 -8.90429989e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 35 7 7 6 6 6 6 6 1 1 1 1 1 0.024417872 -0.007425088 -0.000001448 -0.014393722 -0.016383365 -0.000024980 -0.007993124 -0.008474358 0.000017212 0.048309333 0.047882296 0.000028209 -0.011007128 -0.010680749 0.000019829 -0.018279491 0.005208662 -0.000019684 -0.008437857 -0.019362757 -0.000037843 -0.016300753 0.002607432 0.000009652 0.000393104 0.006401784 0.000004031 0.004824766 -0.006548047 0.000005859 -0.007102303 0.003377644 -0.000005841 0.005598367 -0.000067161 0.000002576 -0.000029064 0.003463706 0.000002427 0.048309333 0.013790366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -316.009082328070 -316.009307020657 -0.000224692587 -316.009235209707 0.000071810950 -316.009347446217 -0.000112236509 -316.009350273104 -0.000002826887 -316.009350669312 -0.000000396208 -316.009350695622 -0.000000026310 -316.009350699129 -0.000000003507 -316.009350699320 -0.000000000191 -316.009350699344 -0.000000000024 -316.009350699344 0.000000000000 -316.009350699 11 3.056245320339e+02 -1.359660469480e+03 4.232125434073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9719182. IVT= 44511 IEndB= 44511 NGot= 939524096 MDV= 930716195 LenX= 930716195 LenY= 930707473 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= 4186 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 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 -14.033789 -13.997758 -9.986318 -9.965592 -9.945783 -9.941182 -9.923230 -0.879740 -0.855586 -0.771898 -0.717382 -0.685969 -0.588407 -0.574129 -0.503955 -0.500310 -0.429458 -0.425294 -0.404862 -0.387307 -0.378669 -0.332274 -0.314034 -0.289168 -0.272348 -0.234254 -0.206697 -0.205327 -0.056828 -0.056017 -0.047717 0.024045 0.047918 0.049583 0.065937 0.082161 0.102086 0.120132 0.136591 0.150755 0.168526 0.204841 0.211974 0.243241 0.266932 0.273861 0.283516 0.323059 0.329563 0.334376 0.342884 0.354916 0.371132 0.382569 0.386801 0.413534 0.417545 0.436469 0.452112 0.453860 0.462647 0.493570 0.510639 0.524567 0.587218 0.622945 0.635279 0.665393 0.673006 0.722328 0.797563 0.844598 0.903174 0.927131 0.934230 0.955574 1.014137 1.104017 1.136301 1.196629 1.285836 1.407447 1.460230 7.713619 22.277666 22.510188 22.561485 22.637367 22.691917 31.471883 31.516103 22.046426 22.046736 15.957689 15.956147 15.955371 15.956135 15.954622 1.768493 1.926023 0.882503 1.706955 1.515811 1.538238 1.607012 1.401962 1.342435 1.505572 1.308881 1.411252 1.140733 1.030994 1.351283 1.361629 0.850034 0.766644 1.126256 1.862002 1.534427 1.463315 1.443400 1.785647 0.704012 0.231895 0.390109 0.873713 1.884049 1.200013 1.353006 1.591587 1.303270 1.303221 1.008627 1.134384 1.572446 0.813625 1.277850 1.430006 1.422875 1.412609 1.921414 1.346933 2.154820 2.167197 1.816964 1.470078 2.005530 2.521356 1.549936 2.237170 1.050208 1.695304 1.778546 1.937166 2.358524 2.851757 3.030228 2.064258 1.892183 2.375274 2.036900 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0.00000 0.00001 0.07009 -0.10992 -0.00004 0.02719 -0.00001 -0.00977 -0.16473 -0.00016 0.04728 -0.00846 0.09594 0.00001 -0.05850 0.18667 -0.00817 -0.21093 -0.20646 -0.55317 -0.26046 -0.56129 0.31554 0.23845 -0.49178 -0.84073 -0.03421 -0.05967 -0.55978 -0.18327 0.09885 0.00509 0.00882 -0.00451 0.00610 0.00101 -0.01153 -0.00582 0.00041 0.00011 -0.00009 0.00067 0.00069 0.00017 0.00015 0.00093 0.01031 -0.00970 -0.01530 0.00092 0.00555 0.04112 -0.08376 0.06593 0.09442 0.03695 -0.05285 0.04672 0.00000 -0.03494 -0.00001 -0.00002 0.06766 0.00000 0.00401 -0.00001 0.04173 0.00012 0.00007 0.45410 0.00005 0.39949 0.34298 -0.00027 1.62174 -0.97609 0.21215 0.26385 1.04519 -0.19023 0.15254 -0.84549 0.04995 0.00007 0.13279 -0.00004 0.03877 0.09117 0.00002 0.03961 -0.22324 -0.00638 0.00011 -0.01867 -0.30197 -0.00007 0.28356 -0.00028 0.31910 -0.78256 -0.00127 -0.48478 -0.13151 0.27873 0.00007 0.34841 0.25490 -0.98454 2.10182 0.67816 1.48584 0.78495 0.63259 -0.72421 0.57387 -0.16294 0.39650 -0.17111 0.00832 0.56531 0.14550 -0.91629 -0.02005 0.01165 -0.02975 0.01593 -0.01754 -0.02195 -0.01089 0.00026 0.00003 0.00002 -0.00026 -0.00006 -0.00002 0.00010 0.07048 0.07733 -0.04210 -0.06878 0.02637 0.10924 0.03474 0.19873 0.05746 -0.14762 -0.00647 -0.03324 -0.01512 0.00002 0.04583 0.00000 0.00000 0.01388 0.00001 0.00501 -0.00003 0.00600 -0.00001 0.00004 0.05571 0.00003 -0.02577 0.12755 -0.00003 -0.02911 0.05431 -0.06469 0.04624 0.00424 -0.02825 0.05437 -0.12669 -0.00733 0.00003 -0.04065 -0.00004 -0.04791 0.02417 -0.00002 0.07171 -0.18503 -0.00905 0.00002 0.06591 -0.10938 -0.00005 0.02572 -0.00001 0.01527 -0.09976 -0.00010 0.02846 -0.01270 -0.14024 -0.00001 -0.01800 0.13264 -0.23747 0.36928 -0.16903 -0.50549 -0.31783 -0.02391 0.40272 -0.70314 0.50042 0.53296 0.22003 -0.17794 -0.58537 -0.19156 0.08559 0.00525 -0.00573 0.00428 -0.01140 0.00379 -0.01380 -0.00669 0.00030 -0.00019 -0.00056 0.00000 0.00010 0.00137 0.00037 0.00854 0.01180 -0.00026 -0.01611 0.01137 0.04555 0.01361 0.09756 0.03139 -0.11990 0.01701 -0.02886 -0.01930 0.00003 0.05865 -0.00003 0.00002 0.02406 0.00000 0.02181 0.00000 -0.01342 -0.00015 0.00010 0.59509 0.00016 -0.46663 1.48442 -0.00051 -0.99436 0.18103 -0.23816 0.36094 -0.49935 0.14826 0.39874 -1.13741 -0.36408 0.00024 0.24426 -0.00010 0.06774 -0.13421 -0.00004 -0.02857 -0.36733 0.07198 0.00009 0.14948 -0.24243 -0.00001 -0.03154 0.00006 0.08990 -0.54075 -0.00051 0.49328 -0.18208 -0.42960 0.00007 -0.38311 0.09007 0.73748 -2.52525 -0.01487 0.61123 1.05277 0.19971 -0.72377 0.11119 -0.33382 0.53687 0.00480 0.17621 0.51891 0.32149 -0.09531 -0.01560 -0.05716 -0.02826 0.01156 -0.00290 -0.01823 0.00933 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21423 0.78974 0.99603 1.30436 1.36025 0.23737 0.49378 0.55881 0.00953 0.01922 0.02340 1.15903 0.83138 0.81331 0.75538 0.97478 0.97130 1.21187 0.19331 0.20401 0.54649 1.15981 0.83031 0.89410 0.74649 1.03714 1.01955 0.85423 0.11683 0.07132 0.29972 1.17444 0.81414 0.77342 0.25695 0.89323 0.88891 0.77668 -0.13099 -0.19245 0.16800 1.17447 0.81398 0.73626 0.73175 0.76998 0.89866 0.87696 0.03476 -0.01843 0.30115 1.17432 0.81416 0.74793 0.51982 0.88546 0.93425 0.81578 -0.03134 0.17769 0.27192 1.17444 0.81412 0.76938 0.49038 0.85936 0.96522 0.75669 0.11424 0.15729 0.20403 1.17444 0.81420 0.76955 0.48195 0.96221 0.86585 0.74988 0.15390 0.10908 0.22414 0.51197 0.26244 0.51332 0.23309 0.51563 0.24273 0.48638 0.19001 0.49331 0.19182 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N C C C C C H H H H H -0.006713 -0.660859 -0.029511 0.577674 -0.319531 -0.310000 -0.305153 -0.305204 0.225581 0.253588 0.241643 0.323619 0.314866 0.00000 7.19134944e-01 1.59280922e+00 -4.74390027e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8279 4.0485 -0.0012 4.4420 -55.3842 -47.9549 -59.9799 -0.5142 -0.0017 -0.0030 -0.9445 6.4847 -5.5402 -0.5142 -0.0017 -0.0030 -53.1058 52.5145 0.0034 -11.6201 32.4003 -0.0043 -24.6165 8.2111 -0.0065 -0.0050 -959.3642 -480.4072 -71.3402 57.8729 0.0039 99.4208 -0.0142 0.0121 0.0087 -260.8338 -196.3661 -117.9037 -0.0034 -0.0065 27.7913 0 -316.0093507 7.164E-9 0.001035 -0.7022425,4.8212422,-4.1189997,-0.3822889,-0.0012832,-0.0022558 C01 [X(C5H5Br1N2)] 0.7191349 1.5928092 -0.0004744 @ 0.000735732 -0.000146533 0.000001157 -0.001237687 -0.000259961 -0.000009650 -0.000234282 0.000694251 -0.000002193 0.002465373 0.000450008 0.000003073 -0.004429326 -0.000569003 -0.000002907 -0.001467402 -0.001747062 0.000001965 0.002241976 0.000527844 0.000003605 0.001150011 0.000633941 -0.000001022 -0.000041083 -0.000218756 -0.000000353 0.000042972 0.000493131 -0.000000635 0.000269924 0.000029555 0.000000687 0.000070169 0.000160346 0.000002373 0.000433622 -0.000047761 0.000003898 167.97089999999997 AuxInfo=1/0/N:6,8,7,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrNN2C3C3C3C3C3HHHHH/rB:;;s2;s1s4;s4;s3s5;s3s6;s6;s7;s8;s2;s2;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000026095 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.97089999999997 0 1 AuxInfo=1/0/N:6,8,7,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrNN2C3C3C3C3C3HHHHH/rB:;;s2;s1s4;s4;s3s5;s3s6;s6;s7;s8;s2;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-795.inp" -scrdir="/scratch/" chk=000026095-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026095 1 2 3 4 5 6 7 8 9 10 11 12 13 79 14 14 12 12 12 12 12 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 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 (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| 0.004524 0.001042 0.010238 0.002666 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.300233e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 314.8140118122 91 207 91 28 28 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 167.97089999999997 AuxInfo=1/0/N:6,8,7,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrNN2C3C3C3C3C3HHHHH/rB:;;s2;s1s4;s4;s3s5;s3s6;s6;s7;s8;s2;s2;/rC:;;;;;;;;;;;;; 0.000000 3.190358 0.000000 4.232849 4.264348 0.000000 2.950414 1.382001 2.882347 0.000000 1.967362 2.462190 2.438449 1.429018 0.000000 4.260038 2.456003 2.453142 1.429394 2.423490 0.000000 2.931296 3.741051 1.365755 2.466105 1.409223 2.774159 0.000000 4.715957 3.725735 1.370240 2.450870 2.749725 1.406789 2.329696 0.000000 5.141088 2.712323 3.432773 2.192394 3.429570 1.096083 3.869531 2.178784 0.000000 3.033152 4.636762 2.099310 3.460957 2.179561 3.869823 1.095855 3.312470 4.964888 0.000000 5.810677 4.625599 2.092228 3.449038 3.845233 2.176055 3.304610 1.095982 2.516279 4.183166 0.000000 2.699567 1.018044 4.857168 2.088901 2.678454 3.375633 4.077081 4.537783 3.725942 4.805139 5.507847 0.000000 4.199105 1.016148 4.859858 2.090017 3.379851 2.671652 4.554018 4.065806 2.497294 5.519915 4.799324 1.755007 0.000000 C5H5BrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 167.97089999999997 AuxInfo=1/0/N:6,8,7,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2/rA:13BrNN2C3C3C3C3C3HHHHH/rB:;;s2;s1s4;s4;s3s5;s3s6;s6;s7;s8;s2;s2;/rC:;;;;;;;;;;;;; 2.7939513 0.9452094 0.7062732 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= 1653 NPrTT= 8296 LenC2= 1635 LenP2D= 6296. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 1.40D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 91 91 91 91 91 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -315.907908021648 -315.894579183419 0.013328838229 -315.951194234566 -0.056615051148 -315.841619833430 0.109574401136 -315.999291153787 -0.157671320357 -316.008725248677 -0.009434094890 -316.009306603780 -0.000581355104 -316.009334312429 -0.000027708648 -316.009345103855 -0.000010791426 -316.009345171059 -0.000000067205 -316.009345258527 -0.000000087468 -316.009345260997 -0.000000002470 -316.009345261506 -0.000000000509 -316.009345261509 -0.000000000003 -316.009345261511 -0.000000000002 -316.009345262 15 3.056245517934e+02 -1.359660604346e+03 4.232126954786e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9719330. IVT= 44659 IEndB= 44659 NGot= 939524096 MDV= 930716047 LenX= 930716047 LenY= 930707325 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523871 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9703645. 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 40 vectors produced by pass 0 Test12= 4.20D-15 2.38D-09 XBig12= 2.60D+02 1.05D+01. AX will form 40 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.20D-15 2.38D-09 XBig12= 6.30D+01 1.94D+00. 39 vectors produced by pass 2 Test12= 4.20D-15 2.38D-09 XBig12= 6.27D-01 1.15D-01. 39 vectors produced by pass 3 Test12= 4.20D-15 2.38D-09 XBig12= 7.53D-04 5.08D-03. 30 vectors produced by pass 4 Test12= 4.20D-15 2.38D-09 XBig12= 1.14D-07 5.38D-05. 6 vectors produced by pass 5 Test12= 4.20D-15 2.38D-09 XBig12= 6.64D-12 4.54D-07. 2 vectors produced by pass 6 Test12= 4.20D-15 2.38D-09 XBig12= 9.79D-16 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 195 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.662 -4.012 90.091 0.000 0.003 31.964 237.645 -23.358 195.440 -0.001 0.008 44.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT236.100S 2017-04-29T01:58:15.000+02:00 -14.03379 -13.99776 -9.98631 -9.96559 -9.94578 -9.94118 -9.92322 -0.87974 -0.85558 -0.77190 -0.71738 -0.68597 -0.58840 -0.57413 -0.50395 -0.50031 -0.42945 -0.42529 -0.40486 -0.38730 -0.37866 -0.33227 -0.31403 -0.28917 -0.27235 -0.23425 -0.20669 -0.20532 -0.05682 -0.05601 -0.04771 0.02407 0.04810 0.04966 0.06596 0.08217 0.10209 0.12013 0.13660 0.15076 0.16853 0.20484 0.21199 0.24324 0.26693 0.27399 0.28351 0.32308 0.32956 0.33437 0.34281 0.35491 0.37114 0.38254 0.38680 0.41358 0.41752 0.43646 0.45211 0.45388 0.46262 0.49351 0.51064 0.52454 0.58720 0.62293 0.63529 0.66537 0.67296 0.72229 0.79757 0.84460 0.90318 0.92714 0.93424 0.95557 1.01411 1.10406 1.13633 1.19667 1.28589 1.40745 1.46025 7.71369 22.27767 22.51019 22.56149 22.63737 22.69192 31.47189 31.51610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N C C C C C H H H H H -0.006643 -0.660856 -0.029595 0.577726 -0.319579 -0.310211 -0.305026 -0.305110 0.225605 0.253574 0.241631 0.323617 0.314866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br N N C C C C C -0.006643 -0.022373 -0.029595 0.577726 -0.319579 -0.084606 -0.051452 -0.063479 0.00000 -7.46007697e-02 1.74599725e+00 4.74523970e-04 1.20662039e+02 -4.01228218e+00 9.00910376e+01 -1.00504153e-04 3.35488277e-03 3.19641000e+01 -0.0003 0.0003 0.0007 5.0161 5.9928 21.4362 136.4458 201.2833 241.9234 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 136.4282 201.2831 241.9091 275.1157 404.9307 428.1685 434.6953 476.5296 528.2978 569.5975 677.1337 733.1244 823.6976 833.2002 904.7870 949.4642 966.9425 1030.4363 1064.5759 1178.4228 1289.9828 1319.7505 1342.0419 1404.2442 1465.2041 1529.2100 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