Gaussian 09 GINC-KIMIK2035 CBGUSER 000246382 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.02069999999992 0 1 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21BrSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20579.inp" -scrdir="/scratch/" chk=000246382.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 000246382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 5 7 6 8 11 12 9 13 14 10 15 16 17 18 19 20 21 1.9682 1.6948 1.4383 1.4385 1.748 1.4413 1.5322 1.107 1.1068 1.5189 1.1138 1.1132 1.5179 1.1116 1.1116 1.0999 1.1 1.1016 1.1044 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 4 4 5 2 3 3 3 8 8 11 2 2 2 9 9 13 6 6 6 10 10 15 7 7 7 17 17 18 1 1 1 8 8 20 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 5 7 7 6 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 106.3293 106.2406 96.8 119.5679 112.6233 112.2616 116.8667 104.1497 108.6708 108.5382 112.3246 112.3269 110.5186 109.9625 111.3278 111.4737 110.1657 110.1515 103.6113 110.6572 109.2959 109.3014 111.3293 111.3271 104.7495 110.914 112.377 112.2453 106.5552 106.5861 107.8216 110.5231 106.4745 106.4742 112.2761 112.2771 108.4855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4 5 7 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 9 13 14 9 13 14 9 13 14 8 11 12 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 65.8864 -62.4963 -178.098 -168.122 -45.7402 69.4151 -57.2399 65.1419 -179.7028 81.1979 -156.4202 -41.265 178.813 58.8997 -61.3351 179.9963 57.0499 -57.0563 -62.5895 174.4641 60.3579 62.7386 -60.2078 -174.314 177.1835 -63.6594 58.0751 54.1167 173.2737 -64.9917 -59.5752 59.5818 -178.6836 -179.9947 61.2822 -61.2714 -58.2366 -176.9597 60.4867 58.2417 -60.4814 176.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3655 NPrTT= 17432 LenC2= 3457 LenP2D= 11380. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 5.19D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00131 0.00291 0.00434 0.00524 0.00761 0.03857 0.04337 0.04475 0.04858 0.05290 0.05485 0.05640 0.05705 0.05773 0.05827 0.07234 0.07929 0.08381 0.10975 0.11030 0.11639 0.11884 0.13263 0.14319 0.14962 0.15735 0.15781 0.15996 0.16030 0.16040 0.16838 0.19525 0.21358 0.21950 0.22169 0.22730 0.23420 0.26451 0.29649 0.30365 0.31034 0.32210 0.32302 0.32432 0.32458 0.32628 0.32923 0.33079 0.33206 0.33448 0.33521 0.33717 0.34394 0.39032 0.50152 0.99234 RFO step: Lambda=-1.54581352D-08. 1 2 3 0.00189752 0.00000213 0.00000000 0.00000155 0.00000007 0.00000007 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 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.83788 3.55964 3.05796 3.06735 3.65507 2.79596 2.91573 2.09444 2.09280 2.88109 2.08030 2.07938 2.89814 2.08578 2.08607 2.08948 2.08481 2.08461 2.08078 2.08091 1.93229 1.88769 1.63531 2.08448 1.92435 1.94689 1.97324 1.83077 1.91701 1.91835 1.94278 1.94129 1.91227 1.91042 1.78951 1.78979 1.99866 2.01053 1.93876 1.92153 1.90796 1.90669 1.92311 1.92357 1.88040 1.89415 1.95264 1.94455 1.88442 1.88558 1.90037 1.92995 1.82796 1.82739 1.97054 1.97124 1.92599 1.50818 -0.80612 -2.79775 -2.94172 -0.81311 1.19883 -0.95764 1.17097 -3.10027 1.40107 -2.75350 -0.74156 2.94252 0.85298 -1.25221 -3.14029 1.02804 -1.02567 -1.06804 3.10028 1.04658 1.06983 -1.04503 -3.09874 3.11533 -1.09047 1.04141 1.11765 -3.08816 -0.95628 -1.16266 0.91472 3.04660 -3.13777 1.10388 -1.09651 -1.03200 -3.07353 1.00927 1.04092 -1.00061 3.08219 0.00000 -0.00002 0.00006 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00007 0.00011 -0.00004 -0.00001 -0.00014 0.00005 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00011 0.00000 0.00002 0.00000 -0.00003 0.00005 -0.00001 -0.00002 -0.00010 0.00006 -0.00025 0.00001 0.00021 0.00000 0.00008 -0.00003 0.00007 0.00010 -0.00006 -0.00005 -0.00003 0.00012 -0.00003 -0.00019 -0.00004 0.00005 0.00007 0.00003 -0.00006 -0.00009 0.00009 0.00006 -0.00003 0.00002 0.00006 -0.00003 0.00012 -0.00018 0.00001 -0.00006 -0.00007 -0.00005 0.00008 0.00006 0.00002 -0.00006 -0.00005 0.00003 0.00129 0.00129 0.00128 0.00112 0.00112 0.00112 0.00134 0.00133 0.00133 0.00113 0.00118 0.00110 0.00061 0.00052 0.00065 0.00065 0.00056 0.00069 0.00054 0.00044 0.00057 -0.00150 -0.00130 -0.00127 -0.00152 -0.00132 -0.00129 -0.00164 -0.00144 -0.00141 0.00051 0.00059 0.00045 0.00052 0.00060 0.00046 0.00057 0.00065 0.00051 -0.00008 0.00004 -0.00001 -0.00005 0.00000 -0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00006 0.00000 -0.00004 0.00000 -0.00005 0.00002 0.00001 0.00004 0.00006 -0.00006 -0.00005 0.00007 0.00001 0.00003 0.00000 0.00002 -0.00011 -0.00006 0.00005 0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00007 0.00000 0.00002 -0.00005 -0.00001 -0.00003 0.00049 0.00050 0.00048 0.00006 0.00009 -0.00002 0.00008 0.00012 0.00000 0.00005 0.00008 -0.00003 0.00097 0.00088 0.00092 0.00020 0.00022 0.00015 0.00025 0.00028 0.00020 0.00018 0.00021 0.00013 -0.00008 -0.00009 -0.00009 -0.00013 -0.00014 -0.00014 0.00002 0.00001 0.00001 0.00016 0.00014 0.00023 0.00018 0.00016 0.00024 0.00016 0.00014 0.00022 0.00009 0.00010 0.00009 -0.00009 -0.00002 -0.00019 0.00008 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00008 -0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00009 0.00004 -0.00020 0.00001 0.00017 0.00000 0.00003 -0.00001 0.00008 0.00014 0.00000 -0.00012 -0.00008 0.00018 -0.00002 -0.00017 -0.00004 0.00007 -0.00004 -0.00003 0.00000 -0.00003 0.00007 0.00001 -0.00002 0.00001 0.00008 -0.00003 0.00011 -0.00017 -0.00001 0.00001 -0.00007 -0.00003 0.00004 0.00005 -0.00001 0.00043 0.00045 0.00051 0.00134 0.00138 0.00127 0.00121 0.00124 0.00113 0.00138 0.00142 0.00130 0.00209 0.00206 0.00202 0.00081 0.00074 0.00079 0.00090 0.00083 0.00088 0.00072 0.00065 0.00070 -0.00158 -0.00139 -0.00136 -0.00165 -0.00146 -0.00143 -0.00162 -0.00143 -0.00140 0.00067 0.00073 0.00068 0.00070 0.00076 0.00070 0.00072 0.00079 0.00073 3.83797 3.55974 3.05805 3.06726 3.65505 2.79578 2.91582 2.09445 2.09282 2.88106 2.08030 2.07938 2.89805 2.08577 2.08608 2.08948 2.08478 2.08465 2.08077 2.08092 1.93221 1.88773 1.63512 2.08449 1.92452 1.94689 1.97327 1.83075 1.91710 1.91849 1.94279 1.94117 1.91219 1.91061 1.78948 1.78963 1.99862 2.01061 1.93871 1.92151 1.90796 1.90665 1.92318 1.92359 1.88038 1.89415 1.95272 1.94452 1.88453 1.88541 1.90036 1.92996 1.82788 1.82736 1.97058 1.97129 1.92598 1.50861 -0.80567 -2.79724 -2.94037 -0.81173 1.20010 -0.95643 1.17221 -3.09914 1.40246 -2.75209 -0.74025 2.94461 0.85504 -1.25019 -3.13948 1.02878 -1.02488 -1.06714 3.10112 1.04746 1.07055 -1.04438 -3.09804 3.11375 -1.09186 1.04004 1.11600 -3.08962 -0.95771 -1.16428 0.91329 3.04519 -3.13710 1.10461 -1.09583 -1.03130 -3.07277 1.00997 1.04165 -0.99982 3.08291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.006709 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.950182e-08 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 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 5 7 6 8 11 12 9 13 14 10 15 16 17 18 19 20 21 2.0309 1.8837 1.6182 1.6232 1.9342 1.4796 1.5429 1.1083 1.1075 1.5246 1.1008 1.1004 1.5336 1.1037 1.1039 1.1057 1.1032 1.1031 1.1011 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 4 4 5 2 3 3 3 8 8 11 2 2 2 9 9 13 6 6 6 10 10 15 7 7 7 17 17 18 1 1 1 8 8 20 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 7 5 7 7 6 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 110.7122 108.1564 93.6965 119.4318 110.2571 111.5486 113.0585 104.8953 109.8368 109.9136 111.3134 111.2275 109.5648 109.4591 102.5312 102.5477 114.5147 115.1952 111.0825 110.0958 109.3181 109.2452 110.1861 110.2126 107.7392 108.5266 111.8782 111.4143 107.9695 108.0357 108.8831 110.5781 104.7343 104.7018 112.9036 112.9438 110.351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4 5 7 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 6 6 6 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 9 13 14 9 13 14 9 13 14 8 11 12 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 86.4123 -46.1871 -160.2995 -168.5481 -46.5877 68.6882 -54.8685 67.0919 -177.6323 80.2756 -157.764 -42.4882 168.594 48.8723 -71.7463 -179.9253 58.9021 -58.7665 -61.1944 177.633 59.9644 61.2966 -59.876 -177.5446 178.4955 -62.4795 59.6682 64.0366 -176.9383 -54.7907 -66.6156 52.4094 174.5571 -179.7811 63.2477 -62.8253 -59.1291 -176.1003 57.8267 59.6405 -57.3307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.02069999999992 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21BrSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.830044 0.000000 5.212613 1.694752 0.000000 7.227087 1.438278 2.512267 0.000000 7.181602 1.438532 2.511018 2.485949 0.000000 4.277035 2.675289 1.441277 3.110181 3.078020 0.000000 7.654851 1.747989 2.574717 2.656748 2.651422 3.955312 0.000000 2.876238 3.955984 2.346220 4.453342 4.418591 1.532241 4.856172 0.000000 9.118122 2.678696 3.957183 3.114616 3.336692 5.242615 1.518903 6.287114 0.000000 1.968215 5.174198 3.714443 5.496289 5.449110 2.508549 6.280774 1.517916 7.663221 0.000000 4.645237 2.882542 2.079492 3.491963 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6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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|21 H 1S|2S 1.21245 0.76949 1.09866 1.19854 1.36569 0.31645 0.40618 0.55227 0.02702 0.02164 0.02558 0.74094 1.22753 0.97481 1.00687 1.18115 0.31057 1.79785 1.80040 1.80085 0.20923 0.20797 0.20731 0.71762 0.75583 0.75886 0.49519 0.38540 0.19694 1.13240 0.85930 0.93592 0.96555 0.94762 1.13232 1.34410 0.22370 0.41775 0.51174 1.13253 0.85903 0.95856 1.01956 1.20017 1.19463 1.01792 0.45485 0.41570 0.29872 1.13253 0.85904 0.95862 1.01737 1.19848 1.17699 1.03805 0.45553 0.39869 0.31360 1.17438 0.81422 0.74605 0.61291 0.75444 0.85989 0.98451 0.00984 0.09133 0.18972 1.17414 0.81419 0.72759 0.70792 0.89511 0.85792 0.98298 0.07749 0.10397 0.22407 1.17428 0.81421 0.72735 0.60639 0.83200 0.88793 0.95046 0.01615 0.12822 0.19137 1.17416 0.81442 0.72028 0.69032 0.84096 0.94467 0.94993 0.09117 0.21739 0.21552 1.17439 0.81422 0.72363 0.80955 0.78382 0.85938 0.97018 0.09466 0.15559 0.31342 0.51238 0.25709 0.51293 0.25844 0.49573 0.22035 0.49624 0.22156 0.50657 0.24747 0.50653 0.24750 0.50801 0.25020 0.50841 0.24141 0.50605 0.23448 0.50955 0.21018 0.50957 0.21036 -2.1298 2.2486 -0.0951 3.0986 -80.2530 -78.2824 -83.0576 -15.4745 0.6501 -0.6182 0.2780 2.2486 -2.5266 -15.4745 0.6501 -0.6182 -228.1747 -7.6829 -0.8055 -31.7061 4.5200 -2.3481 -25.2624 2.1703 0.2868 0.4858 -4831.7723 -374.3964 -234.4874 -177.9648 -14.7059 -114.4933 -2.4989 -13.6006 -4.8351 -796.7243 -824.8373 -104.4369 -1.9233 -4.9839 -52.8371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.02069999999992 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21BrSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.069452 0.000000 5.330642 1.883679 0.000000 7.869360 1.618201 2.884951 0.000000 7.278971 1.623171 2.844022 2.799042 0.000000 4.351990 2.814345 1.479561 3.619484 3.184294 0.000000 7.914388 1.934177 2.785511 2.920095 2.946514 4.150123 0.000000 2.943835 4.138439 2.396540 4.995420 4.544265 1.542940 5.066137 0.000000 9.406402 2.833762 4.179522 3.297513 3.583790 5.470709 1.524609 6.523871 0.000000 2.030920 5.324376 3.773725 6.069339 5.445327 2.521657 6.476429 1.533627 7.889687 0.000000 4.694161 2.905136 2.128481 3.914405 2.666293 1.108331 4.339822 2.202769 5.563188 2.796737 0.000000 4.690060 3.112759 2.128796 3.408440 3.597427 1.107464 4.686864 2.201028 5.868790 2.795898 1.810234 0.000000 7.645174 2.424226 2.678881 3.108114 3.755800 4.153800 1.100847 4.866907 2.220156 6.355981 4.606509 4.632474 0.000000 7.611368 2.424166 2.912917 3.766793 2.951440 4.156141 1.100359 4.901233 2.227904 6.281565 4.185363 4.907655 1.814969 0.000000 3.094364 4.456746 2.612982 5.095781 5.191056 2.173861 5.211641 1.103745 6.669651 2.176808 3.104917 2.530427 4.781766 5.187254 0.000000 3.099700 4.315412 2.610782 5.441383 4.604012 2.173037 4.905058 1.103901 6.405164 2.177262 2.531699 3.102833 4.755092 4.519081 1.783065 0.000000 9.995636 3.820923 4.921349 4.317889 4.563073 6.291931 2.149024 7.191951 1.105704 8.619325 6.426493 6.765740 2.573804 2.599607 7.271382 6.960162 0.000000 9.769408 3.050452 4.621149 3.619974 3.281759 5.743919 2.189773 6.898491 1.103235 8.162537 5.624966 6.160132 3.134207 2.564320 7.200998 6.754812 1.786724 0.000000 9.770966 3.017052 4.452961 2.895162 3.981084 5.710987 2.183903 6.848539 1.103128 8.189951 5.909333 5.909925 2.560448 3.133963 6.894153 6.892477 1.787388 1.794926 0.000000 2.544521 5.481306 4.157041 6.358895 5.270971 2.831398 6.700612 2.208812 8.063818 1.101103 2.656596 3.214797 6.752739 6.395236 3.112620 2.541623 8.823446 8.193204 8.441939 0.000000 2.544081 5.591082 4.156425 6.057136 5.793125 2.828607 6.929316 2.209358 8.275761 1.101171 3.210197 2.652842 6.770635 6.888728 2.544794 3.113586 9.072437 8.566629 8.440306 1.807858 0.000000 2.5165987 0.1840956 0.1802495 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3655 NPrTT= 17432 LenC2= 3414 LenP2D= 11092. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 6.40D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -832.904300848889 -832.934609704292 -0.030308855403 -833.267630385251 -0.333020680959 -833.245894055875 0.021736329376 -833.383137311658 -0.137243255783 -833.397311479667 -0.014174168009 -833.398414724898 -0.001103245231 -833.398500053476 -0.000085328579 -833.398512590915 -0.000012537439 -833.398514344612 -0.000001753696 -833.398514551013 -0.000000206402 -833.398514553406 -0.000000002392 -833.398514554299 -0.000000000894 -833.398514554337 -0.000000000038 -833.398514554327 0.000000000010 -833.398514554 15 8.230748743474e+02 -3.281620241352e+03 9.635885358955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 939524096 MDV= 902071469 LenX= 902071469 LenY= 902053867 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.37945500e-01 8.84670157e-01 -3.74314690e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014807653 0.009142741 -0.000136616 0.031498545 0.121608025 -0.007298378 0.032216403 0.046096534 -0.000120242 -0.032605355 -0.088598745 0.173579098 -0.019284736 -0.106276060 -0.166207431 0.008720679 -0.007625587 0.000264123 -0.029221314 0.071499065 -0.005714209 -0.004672592 0.009840426 -0.000366634 -0.014999423 -0.003316435 0.003476145 -0.006009004 -0.014563431 0.000452327 0.003612242 -0.002577227 0.000584558 0.003720886 -0.002753164 -0.000335362 0.002782644 -0.012813876 0.000325444 0.004321516 -0.012232330 0.002713777 0.000779868 -0.005219302 -0.000831893 0.000717190 -0.005134264 0.001204975 0.001644691 0.003485166 -0.000867454 0.000109327 -0.002741785 -0.002222370 0.001194706 -0.001327195 0.001613825 0.000333305 0.001777361 0.000340025 0.000332769 0.001730082 -0.000453707 0.173579098 0.040799254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -833.479741727643 -833.479762578383 -0.000020850740 -833.479758758759 0.000003819624 -833.479762739680 -0.000003980921 -833.479762832029 -0.000000092349 -833.479762870956 -0.000000038927 -833.479762875485 -0.000000004529 -833.479762875565 -0.000000000080 -833.479762875583 -0.000000000018 -833.479762876 9 8.215241296903e+02 -3.204904177439e+03 9.266967364103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 939524096 MDV= 902071469 LenX= 902071469 LenY= 902053867 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= 8646 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 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 -88.311273 -18.810256 -18.788034 -18.787496 -9.978082 -9.968806 -9.965113 -9.928774 -9.926391 -7.902603 -5.922422 -5.921280 -5.919334 -1.000535 -0.926836 -0.900030 -0.767929 -0.757747 -0.711141 -0.657987 -0.608420 -0.572561 -0.555629 -0.484762 -0.461689 -0.457559 -0.450414 -0.413636 -0.407302 -0.399194 -0.390083 -0.374814 -0.372992 -0.353555 -0.343977 -0.330064 -0.327474 -0.273918 -0.267242 -0.262068 -0.260355 -0.247972 -0.246154 -0.244358 -0.127322 -0.072480 -0.061570 -0.017708 0.009230 0.036205 0.039264 0.044286 0.055955 0.082687 0.086570 0.105809 0.113831 0.130753 0.133071 0.134808 0.150275 0.163783 0.167583 0.172245 0.177030 0.183215 0.216907 0.234433 0.241211 0.245101 0.250172 0.265626 0.269381 0.281225 0.290701 0.294824 0.324027 0.335920 0.364173 0.402421 0.406520 0.417029 0.444366 0.460076 0.481378 0.496035 0.523351 0.587260 0.614670 0.636802 0.651091 0.693520 0.727047 0.736053 0.753480 0.800244 0.824206 0.845103 0.878556 0.902401 0.924647 0.956332 0.982896 0.996899 1.008833 1.042836 1.058272 1.061599 1.093123 1.108992 1.112722 1.117902 1.203868 1.283936 1.350972 1.425839 1.646487 5.045196 5.058662 5.157869 6.358905 7.232101 22.450595 22.467769 22.546332 22.585780 22.616581 41.385794 41.397615 41.470889 191.445615 121.098227 29.118590 29.118998 29.118782 15.955738 15.959314 15.959102 15.956862 15.957062 18.406509 17.469224 17.474512 17.476400 2.575269 2.662128 2.876932 1.072568 1.521645 1.192433 2.022369 1.548370 2.191023 1.329161 1.712944 1.150860 1.108107 1.863317 1.988903 1.212392 1.418838 1.391282 1.484772 1.252673 1.135547 1.819634 1.162468 1.220265 2.219362 2.152770 2.135425 2.289574 1.598469 0.813251 1.569993 3.349075 2.741568 1.553369 2.742262 2.889518 0.356436 0.271101 0.524257 1.589334 1.169760 1.324618 1.152270 1.067342 1.198661 1.018797 1.134038 1.173434 1.135825 1.154570 1.274561 1.253444 1.301007 1.632879 1.378913 1.415519 1.459553 1.351139 1.288487 1.536004 1.226124 1.492547 1.308072 1.807758 1.277541 1.705880 2.256170 2.518953 2.192105 1.782557 1.034812 1.448209 2.338194 2.731112 2.595751 2.539435 2.529195 2.372043 2.648989 2.649718 2.682717 2.638554 2.668569 2.783051 2.847115 2.997012 3.033680 3.053899 2.995661 3.056815 2.795152 2.958613 2.484377 2.648259 2.613062 2.825142 2.616524 2.692493 2.650197 2.682417 2.914030 4.739857 4.773343 4.998955 13.865031 13.862636 13.765961 3.281040 29.487073 57.401978 57.408501 57.394670 57.381522 57.377461 105.857451 105.856101 105.847824 495.209033 8.215241296903D+02 PT1430S 2018-01-29T23:50:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br S O O O C C C C C H H H H H H H H H H H 0.006025 1.224673 -0.470422 -0.551683 -0.548894 -0.237287 -0.565377 -0.328373 -0.658828 -0.698823 0.230527 0.228633 0.283922 0.282196 0.245956 0.245972 0.241792 0.250182 0.259472 0.280265 0.280071 0.00000 -9.96881 -9.96511 -9.92877 -9.92639 -7.90260 -5.92242 -5.92128 -5.91933 -1.00053 -0.92684 -0.90003 -0.76793 -0.75775 -0.71114 -0.65799 -0.60842 -0.57256 -0.55563 -0.48476 -0.46169 -0.45756 -0.45041 -0.41364 -0.40730 -0.39919 -0.39008 -0.37481 -0.37299 -0.35355 -0.34398 -0.33006 -0.32747 -0.27392 -0.26724 -0.26207 -0.26035 -0.24797 -0.24615 -0.24436 -0.12732 -0.07248 -0.06157 -0.01771 0.00923 0.03621 0.03926 0.04429 0.05595 0.08269 0.08657 0.10581 0.11383 0.13075 0.13307 0.13481 0.15027 0.16378 0.16758 0.17225 0.17703 0.18321 0.21691 0.23443 0.24121 0.24510 0.25017 0.26563 0.26938 0.28123 0.29070 0.29482 0.32403 0.33592 0.36417 0.40242 0.40652 0.41703 0.44437 0.46008 0.48138 0.49604 0.52335 0.58726 0.61467 0.63680 0.65109 0.69352 0.72705 0.73605 0.75348 0.80024 0.82421 0.84510 0.87856 0.90240 0.92465 0.95633 0.98290 0.99690 1.00883 1.04284 1.05827 1.06160 1.09312 1.10899 1.11272 1.11790 1.20387 1.28394 1.35097 1.42584 1.64649 5.04520 5.05866 5.15787 6.35891 7.23210 22.45059 22.46777 22.54633 22.58578 22.61658 41.38579 41.39761 41.47089 191.44561 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 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 -88.31127 -18.81026 -18.78803 -18.78750 -9.97808 -9.96881 -9.96511 -9.92877 -9.92639 -7.90260 -5.92242 -5.92128 -5.91933 -1.00053 -0.92684 -0.90003 -0.76793 -0.75775 -0.71114 -0.65799 -0.60842 -0.57256 -0.55563 -0.48476 -0.46169 -0.45756 -0.45041 -0.41364 -0.40730 -0.39919 -0.39008 -0.37481 -0.37299 -0.35355 -0.34398 -0.33006 -0.32747 -0.27392 -0.26724 -0.26207 -0.26035 -0.24797 -0.24615 -0.24436 -0.12732 -0.07248 -0.06157 -0.01771 0.00923 0.03621 0.03926 0.04429 0.05595 0.08269 0.08657 0.10581 0.11383 0.13075 0.13307 0.13481 0.15027 0.16378 0.16758 0.17225 0.17703 0.18321 0.21691 0.23443 0.24121 0.24510 0.25017 0.26563 0.26938 0.28123 0.29070 0.29482 0.32403 0.33592 0.36417 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-0.05025 0.10199 0.06357 -0.03969 -0.03326 0.03527 0.00648 -0.05947 0.00150 -0.02944 -0.02010 0.05190 -0.03593 -0.05487 -0.07428 0.04723 -0.04252 -0.03694 0.02635 -0.03773 0.00962 -0.00235 -0.05326 0.00975 0.01985 -0.02424 0.03906 0.04919 -0.19960 -0.01146 -0.05433 -0.05821 0.00209 0.06635 -0.05434 0.01985 -0.25028 -0.08266 -0.02106 -0.34106 0.41261 -0.07052 0.00560 -0.79281 -0.02367 0.12948 0.23997 -0.58918 -0.57311 -0.63076 -0.03975 0.25424 -0.01191 0.08805 -0.05171 -0.00415 0.00298 0.01660 0.10489 0.00177 0.02200 -0.00159 0.01262 0.00056 0.00064 -0.00077 -0.00259 0.00290 0.00183 0.00003 -0.00008 0.00006 -0.00007 -0.00014 -0.00053 0.00373 -0.00004 0.00032 0.00033 -0.00078 -0.00006 -0.00004 -0.00045 0.00118 0.00284 -0.01088 -0.00373 -0.00769 0.00557 0.01617 -0.00714 -0.02677 -0.01040 0.02745 0.02993 0.01139 -0.03672 0.03088 0.07678 0.00465 -0.04918 -0.00720 0.00266 -0.00184 -0.13549 0.00083 0.01077 0.05019 -0.00691 0.01113 0.09795 -0.07673 0.08718 0.00954 0.00559 -0.03470 0.03080 0.00233 -0.32785 0.23200 -0.27114 0.14265 -0.00569 -0.10818 -0.28058 -0.86693 0.05850 0.04800 0.41177 0.65067 0.51042 -0.58211 1.42265 0.88939 -0.90954 0.70666 -0.00992 0.05815 -0.22255 0.00226 -0.46798 0.03641 0.56199 -0.05253 -0.74951 0.06313 1.50434 -0.29683 -0.12584 0.34975 -0.39933 0.17715 0.29575 -0.29095 -0.06621 0.51452 0.03776 -0.00910 -0.29605 -0.31329 0.10881 0.01934 0.06785 0.17511 0.10743 -0.49236 -0.24547 0.69181 0.68446 0.25732 1.27253 -0.81727 0.01350 0.09129 1.81975 0.03081 -0.20052 -0.55000 1.26110 0.74379 0.49447 0.05315 -0.32255 -0.12529 -0.16940 -0.00104 0.06475 -0.03303 -0.02349 -0.11319 -0.02327 -0.09223 0.01402 -0.13576 -0.00593 0.03909 -0.00723 0.00179 0.00400 -0.00624 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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|21 H 1S|2S 1.21391 0.76803 1.08193 1.20627 1.36230 0.32150 0.42771 0.56058 0.02650 0.02215 0.02694 0.74111 1.22727 0.97851 1.00498 1.17254 0.53132 1.79616 1.79714 1.79595 0.21055 0.20925 0.20814 0.67024 0.69909 0.69774 0.53862 0.42592 0.25614 1.13269 0.85907 0.96370 0.96466 0.91021 1.06757 1.33005 0.26802 0.40757 0.50862 1.13289 0.85887 0.98328 1.01889 1.13784 1.18835 0.92617 0.46282 0.46683 0.33788 1.13289 0.85888 0.98187 1.02003 1.18080 1.13910 0.93338 0.49143 0.44349 0.34604 1.17442 0.81422 0.74589 0.62122 0.74828 0.85856 0.97422 0.01233 0.09631 0.20189 1.17443 0.81409 0.73821 0.73566 0.87997 0.75809 0.97479 0.08681 0.11901 0.23104 1.17429 0.81422 0.72929 0.60968 0.82329 0.88938 0.95416 0.01969 0.12432 0.19411 1.17419 0.81443 0.72358 0.69031 0.83301 0.93904 0.95417 0.08117 0.21156 0.20880 1.17446 0.81420 0.72774 0.80720 0.76291 0.84708 0.97050 0.10967 0.16598 0.28937 0.50969 0.25542 0.51356 0.26740 0.50387 0.21006 0.50461 0.21397 0.50946 0.24170 0.50932 0.24638 0.50366 0.25622 0.50602 0.24454 0.50431 0.23602 0.51022 0.20955 0.51024 0.21011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br S O O O C C C C C H H H H H H H H H H H -0.017841 1.039313 -0.412162 -0.513817 -0.527912 -0.247335 -0.512104 -0.332427 -0.630259 -0.669123 0.234898 0.219037 0.286065 0.281421 0.248840 0.244298 0.240122 0.249441 0.259669 0.280229 0.279647 0.00000 -8.19004385e-01 9.99624361e-01 -2.66486276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0817 2.5408 -0.6773 3.3538 -80.9164 -79.5364 -83.4955 -17.1382 3.3986 -0.4692 0.3997 1.7797 -2.1794 -17.1382 3.3986 -0.4692 -238.2636 -0.1861 -10.7633 -30.0522 10.0825 -5.2516 -23.8001 4.6258 -1.5734 -1.4477 -5176.6661 -427.4060 -274.1272 -223.4691 114.9219 -138.3191 12.4942 84.4962 18.8739 -860.4779 -888.5586 -120.1790 10.7627 26.9883 -61.3164 0 -833.4797629 5.153E-9 1.61E-5 0.2971841,1.3231395,-1.6203236,-12.7418032,2.5267766,-0.3488137 C01 [X(C5H11Br1O3S1)] -0.8190044 0.9996244 -0.2664863 @ 0.000002611 0.000008303 0.000010366 0.000030130 0.000042300 -0.000054125 0.000002649 -0.000025141 -0.000006690 -0.000014737 -0.000036562 0.000039084 0.000001497 0.000014682 -0.000001707 -0.000039750 0.000025207 -0.000001474 -0.000008011 -0.000041236 0.000005464 0.000017500 0.000004113 0.000014068 0.000005157 -0.000000589 -0.000019032 -0.000012554 0.000013334 0.000001856 0.000007998 0.000002277 -0.000006474 0.000005402 -0.000011814 -0.000007625 -0.000001613 0.000001366 0.000000491 0.000005646 -0.000001240 0.000005474 -0.000001265 -0.000000065 0.000004637 -0.000002643 0.000007409 0.000007186 -0.000002003 -0.000001152 0.000015871 0.000002491 0.000001903 -0.000002136 -0.000004871 -0.000013203 0.000001187 0.000006590 0.000013726 -0.000002801 -0.000000223 -0.000003619 -0.000003620 220.02069999999992 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21BrSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000246382 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11BrO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.02069999999992 0 1 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21BrSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21358.inp" -scrdir="/scratch/" chk=000246382-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 000246382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 32 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000051 0.104831 0.036727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.2035367026 131 291 131 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.02069999999992 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21BrSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.069452 0.000000 5.330643 1.883679 0.000000 7.869359 1.618201 2.884950 0.000000 7.278972 1.623171 2.844023 2.799041 0.000000 4.351990 2.814345 1.479561 3.619483 3.184295 0.000000 7.914388 1.934178 2.785511 2.920095 2.946514 4.150123 0.000000 2.943835 4.138438 2.396540 4.995419 4.544265 1.542940 5.066137 0.000000 9.406402 2.833762 4.179521 3.297513 3.583790 5.470710 1.524609 6.523870 0.000000 2.030920 5.324376 3.773726 6.069339 5.445327 2.521657 6.476429 1.533628 7.889688 0.000000 4.694161 2.905136 2.128482 3.914405 2.666293 1.108331 4.339822 2.202769 5.563188 2.796737 0.000000 4.690060 3.112759 2.128796 3.408439 3.597426 1.107464 4.686864 2.201027 5.868789 2.795898 1.810233 0.000000 7.645174 2.424226 2.678881 3.108114 3.755799 4.153800 1.100846 4.866907 2.220155 6.355981 4.606509 4.632474 0.000000 7.611367 2.424167 2.912916 3.766793 2.951440 4.156141 1.100360 4.901233 2.227905 6.281565 4.185363 4.907654 1.814969 0.000000 3.094364 4.456745 2.612982 5.095780 5.191056 2.173861 5.211640 1.103744 6.669650 2.176808 3.104917 2.530427 4.781766 5.187254 0.000000 3.099699 4.315412 2.610783 5.441383 4.604012 2.173037 4.905058 1.103902 6.405164 2.177262 2.531699 3.102833 4.755092 4.519081 1.783064 0.000000 9.995636 3.820923 4.921349 4.317889 4.563073 6.291931 2.149024 7.191950 1.105705 8.619326 6.426494 6.765740 2.573804 2.599607 7.271382 6.960162 0.000000 9.769409 3.050452 4.621149 3.619975 3.281759 5.743919 2.189774 6.898491 1.103235 8.162537 5.624966 6.160132 3.134207 2.564321 7.200998 6.754812 1.786724 0.000000 9.770966 3.017052 4.452961 2.895162 3.981084 5.710988 2.183904 6.848539 1.103128 8.189951 5.909334 5.909925 2.560448 3.133964 6.894153 6.892477 1.787388 1.794927 0.000000 2.544521 5.481306 4.157042 6.358895 5.270972 2.831398 6.700612 2.208812 8.063818 1.101103 2.656596 3.214797 6.752739 6.395236 3.112620 2.541623 8.823446 8.193204 8.441939 0.000000 2.544082 5.591082 4.156426 6.057136 5.793126 2.828607 6.929317 2.209358 8.275761 1.101172 3.210197 2.652842 6.770635 6.888728 2.544795 3.113587 9.072437 8.566630 8.440306 1.807858 0.000000 C5H11BrO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.02069999999992 AuxInfo=1/0/N:9,7,8,10,6,1,4,5,3,2/E:(7,8)/CRV:7.1,8.1/rA:21BrSOO1O1CCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3;s2;s6;s7;s1s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5165981 0.1840956 0.1802495 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= 3655 NPrTT= 17432 LenC2= 3414 LenP2D= 11092. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 6.40D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -832.939164241205 -832.695639585110 0.243524656095 -832.783233108009 -0.087593522898 -832.643952379039 0.139280728969 -833.405876715509 -0.761924336470 -833.261374715508 0.144502000001 -833.469721698502 -0.208346982994 -833.479246568288 -0.009524869785 -833.479765825743 -0.000519257455 -833.479778744973 -0.000012919231 -833.479780073294 -0.000001328320 -833.479780142346 -0.000000069052 -833.479780156575 -0.000000014229 -833.479780157020 -0.000000000445 -833.479780157100 -0.000000000080 -833.479780157094 0.000000000006 -833.479780157 16 8.215241958194e+02 -3.204904299797e+03 9.266967871176e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602762. IVT= 71863 IEndB= 71863 NGot= 939524096 MDV= 902071253 LenX= 902071253 LenY= 902053651 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523751 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38537311. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 5.80D-15 1.52D-09 XBig12= 2.80D+02 8.10D+00. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.80D-15 1.52D-09 XBig12= 1.98D+02 2.88D+00. 63 vectors produced by pass 2 Test12= 5.80D-15 1.52D-09 XBig12= 5.09D-01 1.42D-01. 63 vectors produced by pass 3 Test12= 5.80D-15 1.52D-09 XBig12= 1.58D-04 1.89D-03. 37 vectors produced by pass 4 Test12= 5.80D-15 1.52D-09 XBig12= 1.53D-08 1.48D-05. 5 vectors produced by pass 5 Test12= 5.80D-15 1.52D-09 XBig12= 1.68D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 5.80D-15 1.52D-09 XBig12= 3.16D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.386 -4.252 90.651 -0.504 -0.462 80.504 256.005 -41.021 181.799 -8.297 -4.244 201.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.900S 2018-01-29T23:52:58.000+01:00 -88.31127 -18.81026 -18.78803 -18.78750 -9.97809 -9.96880 -9.96511 -9.92877 -9.92639 -7.90260 -5.92242 -5.92128 -5.91933 -1.00054 -0.92684 -0.90003 -0.76793 -0.75775 -0.71114 -0.65799 -0.60842 -0.57256 -0.55563 -0.48476 -0.46169 -0.45756 -0.45041 -0.41364 -0.40730 -0.39919 -0.39008 -0.37481 -0.37299 -0.35355 -0.34398 -0.33006 -0.32747 -0.27392 -0.26724 -0.26207 -0.26036 -0.24797 -0.24615 -0.24436 -0.12732 -0.07248 -0.06157 -0.01770 0.00922 0.03619 0.03928 0.04429 0.05596 0.08269 0.08657 0.10581 0.11384 0.13075 0.13307 0.13481 0.15028 0.16379 0.16758 0.17225 0.17703 0.18323 0.21691 0.23444 0.24121 0.24510 0.25017 0.26563 0.26937 0.28123 0.29073 0.29482 0.32402 0.33591 0.36419 0.40241 0.40653 0.41703 0.44436 0.46003 0.48134 0.49602 0.52334 0.58724 0.61464 0.63678 0.65110 0.69353 0.72705 0.73606 0.75349 0.80022 0.82420 0.84507 0.87856 0.90241 0.92464 0.95633 0.98290 0.99690 1.00883 1.04284 1.05828 1.06160 1.09313 1.10900 1.11272 1.11790 1.20386 1.28394 1.35097 1.42580 1.64649 5.04524 5.05867 5.15787 6.35893 7.23211 22.45060 22.46777 22.54633 22.58578 22.61658 41.38580 41.39761 41.47089 191.44562 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br S O O O C C C C C H H H H H H H H H H H -0.017842 1.039163 -0.412171 -0.513784 -0.527897 -0.247245 -0.512007 -0.332351 -0.630298 -0.669157 0.234883 0.219014 0.286051 0.281406 0.248818 0.244283 0.240121 0.249452 0.259672 0.280234 0.279653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br S O O O C C C C C -0.017842 1.039163 -0.412171 -0.513784 -0.527897 0.206653 0.055451 0.160750 0.118947 -0.109270 0.00000 7.29852788e-01 1.08929572e+00 1.46816569e-01 1.68385609e+02 -4.25237724e+00 9.06507181e+01 -5.03926419e-01 -4.61619512e-01 8.05044312e+01 -8.6640 0.0020 0.0020 0.0021 3.1010 14.8714 17.9748 31.3474 36.9729 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 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