Gaussian 09 GINC-KIMIK2026 CBGUSER 000144740 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 148.0011 0 1 AuxInfo=1/0/N:3,5,4,1,2/rA:12BrSCCCHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18191.inp" -scrdir="/scratch/" chk=000144740.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144740 1 2 3 4 5 6 7 8 9 10 11 12 79 32 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 3 3 4 4 5 5 5 4 12 4 5 6 7 8 9 10 11 1.9686 1.8257 1.3492 1.5254 1.5234 1.1131 1.1131 1.1054 1.1054 1.1036 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 2 2 2 3 3 8 1 1 1 3 3 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 99.0876 110.1606 110.523 110.5202 110.1288 110.1308 105.28 106.1897 110.0839 110.0796 111.5052 111.5071 107.4973 110.6104 106.4971 106.4966 112.1907 112.1907 108.5359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 8 9 2 8 9 2 8 9 2 8 9 1 10 11 1 10 11 1 10 11 179.9464 59.1097 -59.217 179.9717 -60.1125 60.06 58.0422 177.958 -61.8695 -58.0982 61.8177 -178.0099 179.9967 61.2423 -61.2493 -57.8405 -176.595 60.9134 57.8362 -60.9183 176.5901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61 100 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 12 12 12 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= 1128 NPrTT= 5060 LenC2= 1112 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 6.72D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00430 0.00456 0.03838 0.04191 0.05138 0.05207 0.05609 0.05659 0.07960 0.10740 0.11913 0.13482 0.14815 0.16000 0.16015 0.17877 0.20905 0.22205 0.22298 0.24954 0.26498 0.29891 0.30884 0.32271 0.32277 0.33092 0.33165 0.33291 0.33383 RFO step: Lambda=-6.21125015D-05 EMin= 2.29942250D-03 1 2 3 0.00340262 0.00002070 0.00000000 0.00003799 0.00003284 0.00003284 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 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 3.83232 3.58163 2.62489 2.92032 2.90016 2.08845 2.08843 2.08704 2.08702 2.08269 2.08267 1.68058 1.92375 1.91675 1.91650 1.91674 1.91684 1.87261 1.88503 1.90485 1.90495 1.93266 1.93286 1.90309 1.93821 1.83068 1.83077 1.96629 1.96630 1.92211 3.13383 1.03154 -1.04677 3.14093 -1.05748 1.05591 1.02690 3.11168 -1.05812 -1.02828 1.05650 -3.11330 3.14077 1.09303 -1.09456 -1.02839 -3.07612 1.01947 1.02699 -1.02075 3.07485 0.00080 0.00124 -0.00120 -0.00058 -0.00090 0.00003 0.00002 -0.00049 -0.00049 -0.00040 -0.00040 0.00052 -0.00043 0.00010 0.00008 0.00009 0.00011 0.00005 0.00013 -0.00058 -0.00058 0.00038 0.00038 0.00024 -0.00028 -0.00002 -0.00002 0.00009 0.00010 0.00012 -0.00001 -0.00021 0.00019 -0.00001 -0.00041 0.00040 0.00009 -0.00032 0.00049 -0.00009 -0.00049 0.00032 0.00000 0.00015 -0.00016 -0.00009 0.00006 -0.00025 0.00009 0.00025 -0.00006 0.00045 0.00412 0.00204 0.00049 -0.00029 -0.00044 -0.00044 -0.00011 -0.00011 -0.00011 -0.00011 -0.00566 -0.00273 -0.00012 -0.00014 0.00026 0.00027 0.00265 -0.00127 -0.00257 -0.00256 0.00148 0.00150 0.00332 -0.00192 -0.00328 -0.00328 0.00228 0.00228 0.00328 -0.00100 -0.00051 -0.00146 -0.00003 -0.00308 0.00300 0.00151 -0.00155 0.00453 -0.00156 -0.00462 0.00146 -0.00009 0.00385 -0.00402 -0.00185 0.00209 -0.00578 0.00169 0.00562 -0.00225 0.00856 0.00648 -0.00506 -0.00172 -0.00283 0.00006 0.00002 -0.00174 -0.00173 -0.00140 -0.00140 0.00637 -0.00137 -0.00017 -0.00028 -0.00027 -0.00006 0.00224 0.00019 -0.00698 -0.00695 0.00376 0.00384 0.00570 -0.00101 -0.00028 -0.00031 -0.00015 -0.00010 0.00182 -0.00425 -0.00485 -0.00354 -0.00067 -0.00686 0.00543 0.00065 -0.00554 0.00675 -0.00181 -0.00800 0.00429 -0.00026 0.00087 -0.00139 -0.00153 -0.00040 -0.00266 0.00101 0.00213 -0.00013 0.00901 0.01059 -0.00302 -0.00123 -0.00312 -0.00038 -0.00042 -0.00185 -0.00184 -0.00150 -0.00151 0.00071 -0.00411 -0.00031 -0.00042 -0.00002 0.00019 0.00489 -0.00107 -0.00954 -0.00950 0.00518 0.00529 0.00889 -0.00292 -0.00355 -0.00358 0.00207 0.00212 0.00499 -0.00525 -0.00535 -0.00500 -0.00070 -0.00997 0.00846 0.00216 -0.00712 0.01132 -0.00337 -0.01264 0.00580 -0.00034 0.00474 -0.00544 -0.00337 0.00172 -0.00847 0.00269 0.00778 -0.00241 3.84133 3.59223 2.62187 2.91909 2.89704 2.08807 2.08801 2.08519 2.08517 2.08118 2.08116 1.68129 1.91964 1.91644 1.91608 1.91673 1.91702 1.87750 1.88396 1.89531 1.89544 1.93783 1.93814 1.91198 1.93529 1.82713 1.82719 1.96836 1.96841 1.92711 3.12858 1.02620 -1.05177 3.14023 -1.06745 1.06437 1.02906 3.10456 -1.04680 -1.03165 1.04386 -3.10750 3.14042 1.09778 -1.10000 -1.03176 -3.07441 1.01100 1.02968 -1.01296 3.07244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001243 0.000409 0.009586 0.003398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.111828e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 3 3 4 4 5 5 5 4 12 4 5 6 7 8 9 10 11 2.028 1.8953 1.389 1.5454 1.5347 1.1052 1.1051 1.1044 1.1044 1.1021 1.1021 -DE/DX = 0.0008|-DE/DX = 0.0012|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 4 4 4 5 5 6 2 2 2 3 3 8 1 1 1 3 3 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 96.29 110.2226 109.8216 109.8074 109.8213 109.8266 107.2927 108.004 109.14 109.1454 110.7331 110.7447 109.0391 111.0512 104.89 104.8955 112.6603 112.6604 110.1291 -DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 8 9 2 8 9 2 8 9 2 8 9 1 10 11 1 10 11 1 10 179.5553 59.1031 -59.9754 179.9618 -60.5889 60.4991 58.8371 178.2864 -60.6256 -58.9162 60.5331 -178.3788 179.9528 62.6262 -62.7135 -58.9223 -176.249 58.4113 58.8423 -58.4844 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 148.0011 AuxInfo=1/0/N:3,5,4,1,2/rA:12BrSCCCHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;; 0.000000 5.543926 0.000000 2.882241 2.685706 0.000000 4.270986 1.825720 1.525381 0.000000 1.968563 4.084708 1.523406 2.499869 0.000000 3.032195 2.846912 1.113069 2.180868 2.174108 0.000000 3.032187 2.847404 1.113074 2.180837 2.174137 1.769424 0.000000 4.608534 2.437460 2.187449 1.105399 2.768983 3.110206 2.552988 0.000000 4.608352 2.437405 2.187477 1.105404 2.768592 2.553393 3.110217 1.782860 0.000000 2.515337 4.455016 2.192846 2.787025 1.103573 3.109003 2.548708 2.599160 3.153841 0.000000 2.515324 4.454695 2.192838 2.787077 1.103562 2.548638 3.109014 3.154550 2.598792 1.791657 0.000000 6.604031 1.349240 3.727765 2.435537 4.929188 4.002417 4.002164 2.698399 2.699159 5.139910 5.140124 0.000000 12.8471592 0.6160555 0.5945003 -5.70856 -5.70330 -5.69310 -0.77872 -0.74406 -0.67632 -0.59258 -0.54814 -0.44906 -0.42601 -0.39412 -0.38834 -0.35033 -0.32555 -0.31577 -0.29572 -0.24409 -0.24314 -0.20639 -0.04761 0.00874 0.03710 0.03956 0.03958 0.05033 0.09937 0.11315 0.13762 0.14524 0.16639 0.17272 0.18417 0.21469 0.23781 0.27763 0.29521 0.30388 0.32281 0.32639 0.36987 0.41553 0.43210 0.44638 0.46157 0.48229 0.51522 0.56094 0.61912 0.64952 0.78555 0.87785 0.91500 0.94841 1.02214 1.02539 1.08551 1.09165 1.13009 1.31665 5.10671 5.13338 5.19821 6.55511 7.34869 22.46556 22.56857 22.63450 191.54777 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 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 -88.08103 -9.95603 -9.93888 -9.92100 -7.68512 -5.70856 -5.70330 -5.69310 -0.77872 -0.74406 -0.67632 -0.59258 -0.54814 -0.44906 -0.42601 -0.39412 -0.38834 -0.35033 -0.32555 -0.31577 -0.29572 -0.24409 -0.24314 -0.20639 -0.04761 0.00874 0.03710 0.03956 0.03958 0.05033 0.09937 0.11315 0.13762 0.14524 0.16639 0.17272 0.18417 0.21469 0.23781 0.27763 0.29521 0.30388 0.32281 0.32639 0.36987 0.41553 0.43210 0.44638 0.46157 0.48229 0.51522 0.56094 0.61912 0.64952 0.78555 0.87785 0.91500 0.94841 1.02214 1.02539 1.08551 1.09165 1.13009 1.31665 5.10671 5.13338 5.19821 6.55511 7.34869 22.46556 22.56857 22.63450 191.54777 -0.00004 0.00000 -0.00029 -0.00019 -0.00032 -0.00012 0.00001 0.00000 0.31920 0.35339 0.30310 -0.21754 0.05250 -0.00001 -0.03105 0.12125 -0.00006 0.00060 -0.06279 0.00001 -0.00332 0.00118 0.00000 0.00000 -0.18011 -0.01732 -0.04366 0.00484 0.07026 0.04207 -0.06179 0.00101 -0.03590 0.00005 0.00001 0.01950 -0.00031 -0.00004 0.06566 -0.00002 -0.01540 -0.00001 -0.04476 -0.00008 -0.16456 -0.06773 -0.03617 -0.02653 0.00000 -0.03409 -0.04217 -0.00001 -0.04840 -0.07720 -0.08026 -0.03128 -0.00893 -0.03853 -0.00333 0.00002 0.00000 0.00006 -0.02142 0.07896 0.00000 0.07423 -0.10323 -2.16608 0.46314 0.02976 -0.02505 -0.00217 0.00972 0.00014 0.00200 0.00111 0.00025 0.00156 0.00036 -0.00038 0.00000 0.17733 0.22020 0.21528 -0.18631 0.04808 -0.00001 -0.04099 0.14521 -0.00008 0.00598 -0.09699 0.00000 0.00226 0.01861 0.00001 -0.00001 -0.49622 -0.04645 -0.11415 0.01642 0.23801 0.24759 -0.12281 -0.06085 -0.17230 0.00008 0.00064 0.31875 0.07632 -0.00014 0.00062 -0.00003 -0.01130 0.00006 -0.23139 -0.00021 -1.18053 -0.09950 0.29801 -0.15853 0.00004 0.12783 -0.38721 0.00007 0.07518 -0.39920 -0.25592 -0.24217 0.14476 -0.29699 -0.14355 -0.00010 0.00010 0.00020 -0.06763 0.24268 -0.00001 -0.08551 0.16516 3.54225 -0.82882 -0.10953 0.00263 0.04976 -0.03067 0.00000 -0.00056 0.00000 0.00023 -0.00003 0.00004 0.00006 0.00000 -0.06819 -0.05034 0.00663 -0.05722 0.01115 -0.00035 -0.00780 0.29013 0.00036 0.09675 -0.31702 0.00047 -0.01794 -0.41826 -0.00366 0.00008 0.36588 0.07281 0.02914 -0.00170 -0.03627 -0.25221 0.01747 0.15377 -0.05626 0.00042 0.00069 0.06048 -0.02096 -0.00057 0.09662 -0.00055 0.17905 0.00032 -0.03769 -0.00017 -0.44128 -0.04886 -0.28154 -0.64279 0.00578 -0.69494 0.52432 -0.00027 -0.02647 0.20877 0.19882 0.18544 -0.09859 0.23413 -0.03256 -0.00002 -0.00013 -0.00025 0.16195 -0.22672 0.00000 -0.00706 0.00040 0.09465 -0.01820 0.00951 0.02154 -0.01898 0.00003 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0.00175 -0.00002 -0.00037 -0.00009 -0.00025 -0.00023 -0.00010 -0.00004 0.00003 0.05524 0.02145 -0.04658 0.10535 -0.08796 0.12108 0.06939 0.04850 -0.15715 0.07968 -0.06725 -0.10683 0.00158 0.04283 -0.08754 0.01565 -0.01251 -0.02280 -0.02855 0.02144 -0.00582 -0.01883 0.02514 -0.02776 0.04165 -0.05894 -0.12945 0.01357 -0.07957 -0.02647 0.07936 -0.07272 0.03635 -0.05849 0.07758 0.00830 -0.05775 -0.04380 -0.00747 0.01993 -0.00353 -0.04765 -0.04732 -0.00432 -0.09279 -0.11371 -0.14761 0.19706 -0.20868 0.34761 0.46243 0.64623 0.79971 -0.29530 -0.73858 0.36428 -0.00230 -0.00323 0.01604 0.09303 0.00138 0.02100 0.00962 0.00103 0.00349 -0.00001 0.00390 -0.00040 0.00047 -0.00009 0.00035 0.00020 -0.00034 -0.01207 -0.00977 -0.00774 0.01997 -0.02371 0.04509 0.02927 0.04249 -0.08278 0.07100 -0.08255 -0.08911 0.01248 0.05306 -0.15919 -0.01498 -0.04552 -0.02793 -0.14526 0.25610 -0.29169 -0.30285 0.27377 -0.78555 0.70493 -0.39601 -1.50846 0.05391 -1.40368 0.88795 0.23807 -0.94990 -0.00833 -0.76855 0.40019 1.18131 0.13973 -0.66747 -0.00512 0.13519 0.20844 -0.39961 0.06744 0.10969 -0.44446 0.12592 -0.25706 -0.89772 0.48093 -1.55876 -0.55420 -1.49354 -1.57577 0.54491 0.60715 -0.36774 0.01940 0.00333 -0.04482 -0.18895 0.04355 -0.10602 -0.13593 0.03687 0.00178 -0.00004 -0.00007 -0.00017 -0.00008 -0.00066 0.00095 0.00054 0.00000 0.02671 -0.06457 0.10251 0.11635 0.04846 -0.00016 -0.17447 0.05404 -0.00011 0.14277 0.08332 0.00006 -0.14458 0.02487 0.00003 0.00000 0.00360 0.20071 -0.06404 0.00031 0.00465 0.02635 0.11346 -0.00807 -0.01851 -0.00001 0.00007 0.02833 0.02548 -0.00001 0.05657 0.00002 -0.06184 -0.00011 -0.02508 -0.00015 0.13738 -0.08151 -0.05543 -0.12614 -0.00004 -0.14401 -0.10324 0.00019 0.31930 -0.12546 -0.78478 0.77072 0.60179 -0.05063 -0.34732 -0.00027 0.00010 0.00046 -0.04928 -0.04652 -0.00003 -0.02416 -0.16376 0.06431 0.03575 0.00791 -0.00322 -0.00215 0.00796 0.00022 0.00045 -0.00031 0.00079 0.00356 -0.00357 -0.00242 0.00000 0.00093 -0.01747 0.03860 0.05492 0.03129 -0.00012 -0.14417 0.05084 -0.00012 0.16160 0.09232 0.00010 -0.15682 0.04426 0.00006 0.00003 0.02247 1.10489 -0.57244 0.00948 0.13860 0.21964 0.62378 -0.02154 0.25072 -0.00047 -0.00015 -0.17579 0.19165 0.00017 0.12588 -0.00018 0.16871 0.00003 -0.25411 -0.00091 0.10487 0.18210 0.09940 -0.29349 -0.00011 0.12835 -0.09013 0.00009 0.20618 -0.93217 1.30572 -1.09248 -0.85802 0.01505 0.35191 0.00043 -0.00011 -0.00067 -0.31927 -0.34484 0.00004 0.08149 0.40470 -0.21976 -0.19687 -0.02272 -0.02202 -0.03003 -0.04720 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21232 0.77006 1.08337 1.21502 1.36485 0.30403 0.42205 0.55397 0.02788 0.02186 0.02580 0.74100 1.22743 0.97634 1.01014 1.06993 0.88194 1.78898 1.79604 1.81286 0.21227 0.21132 0.20944 0.58359 0.67171 0.87696 0.32714 0.56977 1.02277 1.17428 0.81428 0.72558 0.59292 0.83077 0.88848 0.94762 0.00133 0.12959 0.16990 1.17427 0.81425 0.71699 0.77730 0.82597 0.88787 0.95424 0.09990 0.15452 0.31522 1.17441 0.81416 0.72519 0.81341 0.77446 0.86498 0.96792 0.09017 0.15749 0.30465 0.50600 0.24271 0.50600 0.24269 0.51021 0.23022 0.51021 0.23022 0.51021 0.21435 0.51022 0.21433 0.51135 0.38823 -1.5134 -2.6843 -0.0413 3.0818 -53.4228 -47.7765 -49.3990 3.2127 0.0189 0.0230 -3.2234 2.4229 0.8004 3.2127 0.0189 0.0230 -46.0963 -21.5732 -1.0975 -2.0874 -17.1712 -0.6804 -2.4904 -9.4166 -0.2726 -0.0194 -1486.7739 -164.3569 -82.8011 31.6838 -2.6436 -14.3410 -0.7880 -3.8525 -0.5809 -283.1672 -289.9162 -37.9583 0.1924 -1.2287 -4.2432 0 0 0 0 0 0 0 0 0 0 0 0 148.0011 AuxInfo=1/0/N:3,5,4,1,2/rA:12BrSCCCHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;; 0.000000 5.718079 0.000000 2.950239 2.791233 0.000000 4.358781 1.895318 1.545367 0.000000 2.027978 4.195119 1.534699 2.526476 0.000000 3.096774 2.944512 1.105160 2.183528 2.174150 0.000000 3.096091 2.945044 1.105147 2.183336 2.174207 1.780123 0.000000 4.683387 2.486884 2.194607 1.104412 2.786602 3.104154 2.536005 0.000000 4.683734 2.486952 2.194746 1.104402 2.786044 2.536991 3.104122 1.798668 0.000000 2.544800 4.570940 2.207539 2.828150 1.102110 3.110202 2.541262 2.637939 3.194199 0.000000 2.544875 4.570879 2.207536 2.828856 1.102102 2.540733 3.110205 3.196247 2.638137 1.807008 0.000000 6.748061 1.389033 3.807999 2.469516 4.993969 4.089242 4.084789 2.705858 2.712915 5.206176 5.210270 0.000000 12.6949812 0.5818897 0.5624212 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= 73 73 73 73 73 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 1128 NPrTT= 5060 LenC2= 1112 LenP2D= 3958. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 7.13D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 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= 73 73 73 73 73 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -529.598464495080 -529.613907263004 -0.015442767924 -529.689828311754 -0.075921048750 -529.692203158058 -0.002374846304 -529.693028494838 -0.000825336780 -529.693045892775 -0.000017397938 -529.693047647114 -0.000001754338 -529.693047741496 -0.000000094383 -529.693047747632 -0.000000006136 -529.693047747910 -0.000000000278 -529.693047747915 -0.000000000005 -529.693047747917 -0.000000000001 -529.693047748 12 5.192592832051e+02 -1.640943757496e+03 3.945616035548e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4578926. IVT= 35437 IEndB= 35437 NGot= 939524096 MDV= 935839609 LenX= 935839609 LenY= 935833839 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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.95414000e-01 -1.05609821e+00 -1.62302429e-02 1 2 3 4 5 6 7 8 9 10 11 12 35 16 6 6 6 1 1 1 1 1 1 1 0.015409797 0.008629990 0.000167202 -0.010770527 0.027166418 0.000314076 0.005469604 0.010394150 0.000138657 0.006642357 -0.018383786 -0.000189719 -0.007888811 -0.012543127 -0.000181857 -0.000328469 -0.004466727 -0.001784653 -0.000353747 -0.004518747 0.001677271 0.001512525 0.001427875 -0.000548810 0.001521735 0.001421585 0.000594136 0.000226541 0.001499296 -0.000137535 0.000224008 0.001498920 0.000179533 -0.011665012 -0.012125848 -0.000228302 0.027166418 0.007904820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -529.696954154114 -529.697144965737 -0.000190811623 -529.697133707260 0.000011258477 -529.697162562817 -0.000028855556 -529.697162864652 -0.000000301835 -529.697162902382 -0.000000037730 -529.697162906878 -0.000000004497 -529.697162907165 -0.000000000286 -529.697162907169 -0.000000000004 -529.697162907173 -0.000000000004 -529.697162907 10 5.190418043692e+02 -1.632447316938e+03 3.904429121296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4578926. IVT= 35437 IEndB= 35437 NGot= 939524096 MDV= 935839609 LenX= 935839609 LenY= 935833839 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= 2701 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 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 -88.086308 -9.961466 -9.944564 -9.923562 -7.688139 -5.711597 -5.707016 -5.696217 -0.769016 -0.732256 -0.673464 -0.594780 -0.548288 -0.449739 -0.415581 -0.389492 -0.387747 -0.349404 -0.321061 -0.320927 -0.297370 -0.244391 -0.243425 -0.208015 -0.063146 -0.005011 0.018972 0.038482 0.040746 0.047302 0.097551 0.109834 0.133411 0.150279 0.165799 0.168475 0.180156 0.214102 0.238846 0.274488 0.291367 0.299523 0.319800 0.323365 0.374356 0.407406 0.419712 0.445053 0.462439 0.481527 0.515103 0.560594 0.616581 0.646782 0.771446 0.871101 0.919728 0.949532 1.011065 1.034516 1.088707 1.095939 1.112705 1.304603 5.104306 5.126324 5.176536 6.360528 7.320481 22.460997 22.561090 22.623652 191.524826 121.096307 15.958949 15.958342 15.957946 18.391349 17.451395 17.458626 17.473917 1.098353 1.220808 1.633490 1.639940 1.317698 0.871481 1.234802 1.006151 1.085991 1.395014 1.067536 1.157308 1.745600 0.759323 0.721497 1.819078 1.373816 1.465070 1.982763 0.389140 0.266192 0.476607 1.162870 0.738758 1.099734 1.173396 1.084141 1.174138 1.035696 1.527807 1.384616 1.006070 1.509520 1.303554 1.341468 0.984875 1.398392 2.293991 2.584085 1.702562 1.029104 1.433289 2.297002 2.723964 2.336888 2.616983 2.482761 2.845291 2.800342 3.173014 2.926472 2.474715 2.571948 2.702319 2.496861 2.662745 13.843459 13.866167 13.844885 3.651698 29.124368 57.405808 57.395092 57.375083 495.054115 5.190418043692D+02 PT121.500S Mon Oct 2 22:01:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S C C C H H H H H H H -0.001220 0.010342 -0.274762 -0.720544 -0.686851 0.251282 0.251310 0.259569 0.259565 0.275435 0.275449 0.100424 0.00000 -5.71160 -5.70702 -5.69622 -0.76902 -0.73226 -0.67346 -0.59478 -0.54829 -0.44974 -0.41558 -0.38949 -0.38775 -0.34940 -0.32106 -0.32093 -0.29737 -0.24439 -0.24342 -0.20802 -0.06315 -0.00501 0.01897 0.03848 0.04075 0.04730 0.09755 0.10983 0.13341 0.15028 0.16580 0.16848 0.18016 0.21410 0.23885 0.27449 0.29137 0.29952 0.31980 0.32337 0.37436 0.40741 0.41971 0.44505 0.46244 0.48153 0.51510 0.56059 0.61658 0.64678 0.77145 0.87110 0.91973 0.94953 1.01106 1.03452 1.08871 1.09594 1.11270 1.30460 5.10431 5.12632 5.17654 6.36053 7.32048 22.46100 22.56109 22.62365 191.52483 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 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 -88.08631 -9.96147 -9.94456 -9.92356 -7.68814 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-0.00028 -0.00038 0.00005 0.00003 0.00011 0.04077 -0.06072 0.01093 -0.07818 -0.11381 0.10332 -0.07757 0.16158 -0.06323 -0.03650 -0.12408 0.01882 0.08477 -0.00268 0.00216 -0.08448 0.00872 0.02594 0.00941 -0.01012 0.00581 -0.01294 -0.04224 -0.03720 0.00002 0.08715 0.08996 0.05299 0.05488 -0.01585 0.08074 -0.10950 -0.04507 0.02971 0.07463 0.03040 0.04760 0.00503 0.02961 -0.08087 -0.01110 0.02958 0.01675 0.02184 -0.07739 -0.22176 -0.08394 0.18806 -0.09389 -0.22409 0.50295 0.68307 -0.66232 -0.47662 0.67560 0.54258 -0.01276 -0.00297 -0.00670 0.08723 0.02136 0.01981 0.01035 0.00170 0.00629 0.00010 -0.00032 0.00384 0.00056 0.00154 0.00041 -0.00089 -0.00152 -0.00903 0.00912 -0.00966 -0.01517 -0.03105 0.04370 -0.05590 0.09093 -0.02929 -0.04761 -0.10675 0.01919 0.11192 0.01081 -0.03126 -0.16995 -0.02382 0.12777 0.06180 -0.18831 0.07036 -0.30538 -0.58039 -0.85675 -0.32422 0.85389 1.03635 0.82056 1.05256 1.02525 0.23182 -1.15312 -0.12713 0.06269 0.48634 1.35501 -0.19380 0.10856 0.68088 -0.11441 0.00482 -0.07372 -0.24864 0.56681 0.22927 0.06573 -0.47759 -1.00789 -0.16768 1.22923 -0.91128 -1.57441 1.28348 0.96704 -0.49969 -0.54566 0.11760 0.11498 -0.01156 -0.04053 -0.11410 -0.09182 -0.13595 0.05520 -0.02202 -0.00002 -0.00040 -0.00009 -0.00026 -0.00022 -0.00010 -0.00003 -0.00003 0.05836 0.01787 -0.04836 0.10572 -0.08880 -0.12375 0.07213 0.15883 0.04119 -0.07844 0.10398 0.07480 0.00496 0.03940 0.07880 -0.01240 -0.00998 -0.02291 -0.01574 -0.02578 -0.01827 -0.01835 0.02733 -0.02508 -0.04427 -0.06022 0.12702 0.00006 -0.08315 0.02128 0.08403 0.07262 0.03000 0.05912 0.07951 -0.01353 -0.05893 -0.04914 -0.01528 0.01108 0.00245 0.04406 -0.04698 0.00390 -0.09869 -0.11260 -0.15728 0.17637 -0.26986 0.32165 0.46462 -0.66252 -0.83043 0.16247 -0.71833 0.36472 0.00225 -0.00533 0.01593 0.09928 0.00447 0.02233 -0.01029 0.00162 0.00326 -0.00001 0.00383 -0.00036 0.00048 -0.00010 0.00033 0.00017 0.00036 -0.01060 -0.00822 -0.00721 0.02059 -0.02490 -0.04977 0.03374 0.08671 0.03704 -0.06962 0.08689 0.09024 0.01488 0.04880 0.14796 0.01819 -0.03483 -0.01594 0.01915 -0.34336 -0.25950 -0.25604 0.22866 -0.74810 -0.69152 -0.43313 1.46806 -0.10747 -1.39564 -0.97798 0.21482 0.86148 -0.03144 0.76846 0.39968 -1.28668 0.09052 -0.66458 -0.07179 0.00800 -0.26751 0.30121 0.11213 -0.12959 -0.41417 0.09472 -0.24483 -0.87236 0.70296 -1.44264 -0.56110 1.54071 1.59909 -0.34751 0.61243 -0.38494 -0.02200 0.00332 -0.04110 -0.15924 0.02892 -0.10960 0.13019 0.03394 0.00180 -0.00002 -0.00040 -0.00009 -0.00026 -0.00022 -0.00010 -0.00003 0.00003 0.05835 0.01788 -0.04837 0.10574 -0.08875 0.12398 0.07075 -0.15909 0.04335 -0.07712 -0.11348 0.06017 0.00471 0.03978 -0.07858 0.01254 -0.01000 -0.02268 -0.01581 -0.02578 0.01835 -0.01835 0.02744 -0.02521 -0.04423 0.06083 -0.12600 0.00460 -0.08431 -0.02111 0.08376 -0.07290 0.02943 -0.05916 0.07910 0.01609 -0.05895 -0.04922 -0.01535 0.01120 -0.00242 0.04402 -0.04686 -0.00446 -0.09903 -0.11181 -0.15770 0.17716 -0.26918 0.32010 0.46611 0.66562 0.82144 -0.16999 -0.72372 0.36490 -0.00227 -0.00529 0.01600 0.09937 0.00435 0.02232 -0.01032 0.00163 0.00325 -0.00001 0.00383 -0.00036 0.00048 -0.00011 0.00034 0.00018 -0.00036 -0.01054 -0.00833 -0.00710 0.02063 -0.02488 0.04985 0.03305 -0.08667 0.03815 -0.06887 -0.09862 0.07774 0.01405 0.04961 -0.14766 -0.01794 -0.03506 -0.01413 0.01785 -0.34291 0.26036 -0.25588 0.22937 -0.74985 -0.69319 0.44414 -1.45330 -0.05497 -1.40615 0.98149 0.21303 -0.86136 -0.03504 -0.76784 0.35862 1.29719 0.09149 -0.66786 -0.07368 0.00995 0.26751 0.30063 0.11385 0.12941 -0.41596 0.09824 -0.24725 -0.87098 0.70319 -1.43969 -0.56410 -1.54653 -1.59096 0.35567 0.62217 -0.38512 0.02205 0.00304 -0.04193 -0.15981 0.02990 -0.10950 0.13030 0.03390 0.00197 -0.00003 -0.00007 -0.00017 -0.00009 -0.00058 0.00090 0.00050 0.00000 0.02218 -0.05783 0.10083 0.10604 0.04495 -0.00051 -0.16678 0.00019 0.04525 -0.16670 0.00510 -0.07736 -0.13239 0.01941 0.00009 0.00000 0.00108 0.20134 -0.09408 -0.01836 0.00005 0.02199 0.10287 -0.01850 0.01953 0.00030 0.00057 0.02163 0.02303 0.00011 0.05197 0.00039 -0.06131 -0.00029 -0.03714 -0.00123 0.12712 -0.06617 -0.00597 -0.13929 0.00008 0.14335 -0.03522 0.00140 0.27288 -0.08782 -0.79471 0.81454 0.58057 0.01330 -0.32191 0.00091 -0.00172 -0.00133 -0.05747 -0.05229 -0.00023 -0.02308 -0.14251 0.05812 0.02999 0.00825 0.00319 -0.00138 0.00617 0.00021 0.00040 -0.00027 0.00072 0.00343 -0.00317 -0.00220 0.00000 0.00058 -0.01619 0.03913 0.05146 0.02893 -0.00039 -0.14617 0.00008 0.04365 -0.18767 0.00593 -0.08766 -0.14074 0.03562 0.00022 0.00015 0.01134 1.00150 -0.67945 -0.11452 0.00018 0.17327 0.52241 -0.05398 -0.20105 0.00272 -0.00003 -0.10642 0.18303 0.00074 0.09802 -0.00084 0.13519 -0.00041 -0.19919 -0.00413 0.10861 0.17221 0.16800 -0.20329 -0.00028 -0.05372 -0.08669 0.00065 0.19055 -0.93703 1.27222 -1.07879 -0.76339 -0.05674 0.29514 -0.00110 0.00246 0.00109 -0.28257 -0.29998 0.00034 0.08317 0.35503 -0.18577 -0.20151 -0.02015 0.01900 -0.02796 -0.04524 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21367 0.76873 1.06656 1.22284 1.36228 0.30852 0.44305 0.56208 0.02727 0.02250 0.02736 0.74104 1.22738 0.97702 1.00985 1.07246 0.89573 1.78831 1.79476 1.81292 0.21263 0.21167 0.20960 0.56996 0.65191 0.87511 0.35858 0.57556 1.03183 1.17429 0.81429 0.72712 0.59610 0.82181 0.88814 0.95249 -0.00405 0.12743 0.17651 1.17436 0.81426 0.71669 0.78467 0.80219 0.87290 0.95245 0.11001 0.16570 0.29411 1.17448 0.81416 0.72859 0.80919 0.75488 0.85429 0.96840 0.10231 0.16612 0.28758 0.50911 0.24180 0.50909 0.24165 0.51028 0.23336 0.51029 0.23326 0.51031 0.21529 0.51031 0.21523 0.49336 0.40404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S C C C H H H H H H H -0.024857 -0.016313 -0.274133 -0.687329 -0.660007 0.249090 0.249260 0.256369 0.256454 0.274404 0.274460 0.102603 0.00000 -6.08514545e-01 -1.06556581e+00 -1.88316097e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5467 -2.7084 -0.0479 3.1193 -54.4684 -47.8181 -49.4339 3.2281 0.0591 0.0303 -3.8949 2.7554 1.1396 3.2281 0.0591 0.0303 -46.4449 -22.1722 -1.1340 -2.5793 -18.2751 -0.8475 -2.3888 -9.7794 -0.2709 -0.0528 -1584.2161 -165.4629 -83.0348 40.8525 -1.6176 -10.9850 -0.7571 -3.3514 -0.5621 -298.9533 -307.1330 -38.1075 0.2459 -1.1190 -2.7788 0 -529.6971629 3.777E-9 9.392E-4 -2.8957779,2.0485472,0.8472306,2.4000016,0.0439639,0.02254 C01 [X(C3H7Br1S1)] -0.6085145 -1.0655658 -0.0188316 @ 0.000630363 0.000501937 0.000007439 -0.001901501 -0.000546842 -0.000011545 0.000225503 0.000358577 -0.000017653 0.003505512 -0.002228937 -0.000012394 -0.001921919 -0.001261683 -0.000009870 -0.000004598 -0.000157785 0.000154251 -0.000016064 -0.000159532 -0.000150356 -0.000741067 0.000810722 0.000064753 -0.000735220 0.000809075 -0.000050132 0.000133716 0.000432277 0.000197156 0.000142099 0.000439374 -0.000186403 0.000683175 0.001002817 0.000014755 148.0011 AuxInfo=1/0/N:3,5,4,1,2/rA:12BrSCCCHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000144740 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H7BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.0011 0 1 AuxInfo=1/0/N:3,5,4,1,2/rA:12BrSCCCHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32068.inp" -scrdir="/scratch/" chk=000144740-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 000144740 1 2 3 4 5 6 7 8 9 10 11 12 79 32 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 (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| 0.003515 0.000936 0.011810 0.005350 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.778081e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 193.2654206017 73 155 73 24 24 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 148.0011 AuxInfo=1/0/N:3,5,4,1,2/rA:12BrSCCCHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;; 0.000000 5.718079 0.000000 2.950238 2.791234 0.000000 4.358781 1.895319 1.545367 0.000000 2.027978 4.195120 1.534699 2.526476 0.000000 3.096774 2.944513 1.105160 2.183528 2.174149 0.000000 3.096091 2.945044 1.105147 2.183336 2.174208 1.780123 0.000000 4.683388 2.486885 2.194607 1.104413 2.786602 3.104154 2.536006 0.000000 4.683734 2.486952 2.194746 1.104402 2.786044 2.536991 3.104122 1.798668 0.000000 2.544799 4.570940 2.207539 2.828150 1.102110 3.110201 2.541262 2.637940 3.194199 0.000000 2.544875 4.570879 2.207535 2.828855 1.102102 2.540733 3.110205 3.196247 2.638137 1.807008 0.000000 6.748061 1.389032 3.807999 2.469517 4.993969 4.089243 4.084789 2.705858 2.712915 5.206176 5.210270 0.000000 C3H7BrS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 148.0011 AuxInfo=1/0/N:3,5,4,1,2/rA:12BrSCCCHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;; 12.6949775 0.5818897 0.5624211 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= 1128 NPrTT= 5060 LenC2= 1112 LenP2D= 3958. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 7.13D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 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= 73 73 73 73 73 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -529.606849113540 -529.619289534481 -0.012440420940 -529.692715090699 -0.073425556218 -529.695691471521 -0.002976380822 -529.697151096930 -0.001459625409 -529.697167560399 -0.000016463469 -529.697169431182 -0.000001870783 -529.697169558961 -0.000000127779 -529.697169569864 -0.000000010903 -529.697169570233 -0.000000000370 -529.697169570254 -0.000000000021 -529.697169570253 0.000000000001 -529.697169570 12 5.190418189220e+02 -1.632447336646e+03 3.904429275520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4579046. IVT= 35557 IEndB= 35557 NGot= 939524096 MDV= 935839489 LenX= 935839489 LenY= 935833719 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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523899 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4545545. 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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 3.02D-15 2.56D-09 XBig12= 1.10D+02 6.83D+00. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.02D-15 2.56D-09 XBig12= 9.75D+00 1.05D+00. 36 vectors produced by pass 2 Test12= 3.02D-15 2.56D-09 XBig12= 1.17D-01 7.63D-02. 36 vectors produced by pass 3 Test12= 3.02D-15 2.56D-09 XBig12= 7.43D-05 1.38D-03. 16 vectors produced by pass 4 Test12= 3.02D-15 2.56D-09 XBig12= 2.62D-09 1.42D-05. 2 vectors produced by pass 5 Test12= 3.02D-15 2.56D-09 XBig12= 1.64D-13 1.36D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 163 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.931 6.652 54.052 -0.053 -0.043 36.387 141.467 15.741 92.958 -0.101 -0.108 55.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT131.600S Mon Oct 2 22:02:44 2017 -88.08631 -9.96147 -9.94456 -9.92356 -7.68814 -5.71159 -5.70701 -5.69622 -0.76902 -0.73226 -0.67346 -0.59478 -0.54829 -0.44974 -0.41558 -0.38949 -0.38775 -0.34940 -0.32106 -0.32093 -0.29737 -0.24439 -0.24342 -0.20801 -0.06315 -0.00501 0.01897 0.03847 0.04075 0.04730 0.09755 0.10983 0.13341 0.15028 0.16580 0.16848 0.18016 0.21410 0.23885 0.27448 0.29137 0.29952 0.31980 0.32336 0.37436 0.40740 0.41971 0.44505 0.46244 0.48150 0.51511 0.56060 0.61659 0.64679 0.77144 0.87110 0.91973 0.94953 1.01107 1.03452 1.08871 1.09594 1.11271 1.30460 5.10431 5.12632 5.17656 6.36054 7.32049 22.46100 22.56109 22.62365 191.52483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S C C C H H H H H H H -0.024852 -0.016315 -0.274134 -0.687327 -0.660015 0.249091 0.249259 0.256367 0.256452 0.274405 0.274461 0.102607 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br S C C C -0.024852 0.086292 0.224216 -0.174508 -0.111149 0.00000 6.55074454e-01 1.03774445e+00 -3.43810773e-03 9.69305738e+01 6.65169841e+00 5.40521897e+01 -5.30100620e-02 -4.25855167e-02 3.63871804e+01 0.0011 0.0022 0.0025 2.8952 3.2164 23.2247 92.8987 99.1598 106.1374 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 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 92.6956 98.5436 106.1349 153.9149 242.5994 316.4409 594.2613 727.4549 762.9659 820.4037 825.4108 992.1497 1049.9628 1055.5502 1084.5918 1223.8987 1249.4321 1274.8115 1292.7247 1338.6223 1453.2471 1462.6691 1480.8909 2409.6635 3008.2886 3017.8672 3042.7960 3063.8538 3088.0306 3126.7847 2.0644 2.3916 8.0619 1.1588 6.4752 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5.629202 12.961716 000144740 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6650 2.6377 -0.0087 3.1193 -51.8004 -47.1491 -49.4346 5.6915 -0.0532 -0.0110 -2.3390 2.3122 0.0268 5.6915 -0.0532 -0.0110 -64.3374 -4.3054 -0.0139 -30.1819 13.2179 -0.2678 -32.3537 0.6116 0.0062 -0.0411 -1597.7107 -160.0064 -82.9839 100.1890 -1.1619 20.0390 -0.0221 -0.0235 -0.0006 -318.3254 -327.8753 -36.4957 -0.1134 0.0320 10.0540 (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) 0 1-A -529.6971696 3.589E-9 9.361E-4 0.0921671 0.0994454 C01 [X(C3H7Br1S1)] -0.6085268 -1.065546 -0.0188347 -0.5754646 -0.0727234 -0.0025551 -0.1924942 -0.2015316 -0.001453 -0.0037493 -0.000923 -0.1406776 -0.2209918 0.1348281 0.003201 0.0623476 0.1309637 0.0083122 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