Gaussian 09 GINC-KIMIK2021 CBGUSER 000090371 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.0594999999999 0 1 AuxInfo=1/0/N:12,13,10,9,11,7,14,8,1,6,3,4,5,2/E:(1,2)/CRV:5.3,7.3,11.1,13.1/rA:24BrSO1OO1NCCCCC3CCC3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s1s7;s3s6s10;s8;s8;s4s5s9;s7;s9;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12626.inp" -scrdir="/scratch/" chk=000090371.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 10 7 8 11 14 24 14 7 9 11 10 15 9 12 13 14 16 11 17 18 19 20 21 22 23 1.9398 1.83 1.8627 1.2101 1.3555 0.9808 1.2221 1.4659 1.4488 1.3649 1.5348 1.0939 1.5438 1.5348 1.5297 1.4955 1.0983 1.5418 1.0977 1.0958 1.0967 1.0956 1.0964 1.0962 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 14 7 7 9 2 2 2 6 6 10 2 2 2 9 9 12 6 6 6 8 8 14 1 1 1 7 7 11 3 3 6 8 8 8 18 18 19 8 8 8 21 21 22 4 4 5 2 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 8 24 9 11 11 6 10 15 10 15 15 9 12 13 12 13 13 8 14 16 14 16 16 7 11 17 11 17 17 6 10 10 18 19 20 19 20 20 21 22 23 22 23 23 5 9 9 91.1787 111.9387 119.0292 95.4836 125.2031 103.2577 116.7667 115.5665 87.5914 112.4599 116.5312 103.6549 107.9186 108.9735 114.5171 111.3834 110.0364 107.4814 107.1739 107.1177 115.3126 111.6516 107.7227 123.1343 112.0721 108.5582 85.9001 113.9204 111.1778 132.7593 135.8115 91.0241 112.25 111.4027 111.2302 107.785 107.2893 106.6064 111.4881 111.8279 111.1764 107.7303 107.0644 107.3143 124.2656 110.6838 125.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 7 7 7 24 24 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 2 2 2 6 6 6 15 15 15 2 2 2 12 12 12 13 13 13 2 2 2 9 9 9 13 13 13 2 2 2 9 9 9 12 12 12 6 6 8 8 16 16 1 1 7 7 17 17 2 2 2 2 2 2 4 4 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 14 14 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 6 10 15 9 12 13 5 9 2 10 15 2 10 15 8 14 16 8 14 16 3 10 3 10 1 11 17 1 11 17 1 11 17 6 14 16 6 14 16 6 14 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 5 4 5 4 5 3 6 3 6 3 6 31.3693 125.4111 -91.8481 -36.4045 85.4226 -155.1091 0.176 -179.9392 -18.9708 -135.9192 106.2807 116.7226 -0.2258 -118.0259 -8.0823 -132.5896 112.0338 -129.7701 105.7226 -9.654 -173.1452 0.2247 -41.5146 131.8552 142.7845 -103.443 7.9294 -113.5729 0.1995 111.5719 0.4048 114.1772 -134.4504 30.5504 149.9835 -86.6455 -86.7588 32.6743 156.0453 147.5799 -92.987 30.3839 -63.386 57.5991 176.3876 51.4593 172.4444 -68.7671 177.8213 -61.1936 57.5949 -60.8915 59.7885 179.7211 -174.6394 -53.9595 65.9732 57.2523 177.9323 -62.1351 -175.9237 3.9601 64.4738 -115.6425 -60.951 118.9328 -62.9863 123.9994 172.8002 -0.2141 58.7096 -114.3047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 5778 NPrTT= 28511 LenC2= 5501 LenP2D= 18650. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.51D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00317 0.00361 0.00509 0.00684 0.01466 0.02265 0.02335 0.03308 0.04074 0.04229 0.04422 0.04752 0.05286 0.05403 0.05495 0.05572 0.05666 0.05699 0.06033 0.06343 0.06654 0.07376 0.07912 0.08681 0.08752 0.10893 0.12340 0.15472 0.15852 0.15982 0.15998 0.16024 0.16071 0.16150 0.16467 0.17028 0.17153 0.18081 0.21255 0.22332 0.24477 0.24781 0.25040 0.26564 0.26871 0.28539 0.28997 0.29624 0.32293 0.33856 0.33973 0.34053 0.34076 0.34103 0.34136 0.34201 0.34235 0.34356 0.34825 0.38465 0.45114 0.50206 0.51830 0.93853 1.00606 RFO step: Lambda=-9.80939840D-08. 1 2 0.00069253 0.00000030 0.00000042 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.78436 3.59243 3.69140 2.34131 2.65177 1.88183 2.34963 2.81386 2.76210 2.68843 2.95370 2.07420 3.02030 2.91747 2.90723 2.89700 2.08983 2.95165 2.07666 2.08524 2.08326 2.09209 2.08630 2.08559 2.08929 1.55366 1.91219 2.08826 1.64968 2.25013 1.81002 2.03061 1.95085 1.53936 2.03156 2.05231 1.82722 1.88365 1.89190 1.96680 1.93539 1.95236 1.88509 1.95828 1.90317 1.93906 1.90142 1.87603 2.02445 2.02882 1.86310 1.50773 2.02639 2.00335 2.30763 2.39151 1.58212 1.95736 1.91330 1.92951 1.88947 1.88777 1.88451 1.93337 1.94548 1.91221 1.89204 1.88683 1.89247 2.14908 1.90744 2.22650 0.58786 2.24343 -1.61433 -0.58269 1.51625 -2.64924 -0.01735 -3.14037 -0.48102 -2.51785 1.66899 1.96887 -0.06795 -2.16430 0.03779 -2.10525 2.10164 -2.14708 1.99307 -0.08322 -3.01403 0.06797 -0.66553 2.41648 2.47141 -1.76060 0.26222 -1.98937 0.06181 2.08464 0.08836 2.13954 -2.12082 0.41373 2.56846 -1.65124 -1.62886 0.52586 2.58935 2.45052 -1.67794 0.38555 -1.08219 1.01713 3.09266 0.92664 3.02597 -1.18169 3.12130 -1.06256 1.01297 -1.13630 0.97208 3.06679 -3.13288 -1.02450 1.07021 0.93850 3.04689 -1.14159 -2.75076 0.41045 1.42018 -1.70180 -0.65858 2.50262 -1.22396 1.98238 3.01217 -0.06467 0.96739 -2.10946 -0.00001 0.00001 -0.00004 -0.00010 0.00003 -0.00004 -0.00007 -0.00002 -0.00008 0.00002 -0.00003 -0.00001 0.00005 0.00000 -0.00002 -0.00005 0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00006 0.00003 0.00004 0.00004 0.00001 0.00005 0.00003 0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 0.00002 0.00000 0.00009 -0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00005 0.00002 0.00004 -0.00001 0.00002 -0.00004 -0.00005 0.00015 -0.00001 -0.00006 -0.00003 0.00010 0.00000 0.00004 -0.00007 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00006 -0.00014 -0.00001 0.00001 -0.00004 -0.00003 -0.00022 0.00021 0.00025 0.00029 0.00018 0.00022 0.00026 -0.00024 -0.00041 -0.00027 -0.00018 -0.00036 -0.00022 0.00030 -0.00022 0.00021 -0.00030 -0.00042 -0.00029 -0.00032 -0.00033 -0.00020 -0.00023 -0.00035 -0.00022 -0.00026 0.00013 0.00019 0.00019 0.00014 0.00019 0.00020 0.00009 0.00015 0.00015 -0.00016 -0.00019 -0.00019 -0.00015 -0.00018 -0.00018 -0.00008 -0.00011 -0.00011 0.00016 0.00013 0.00015 0.00016 0.00013 0.00015 0.00009 0.00007 0.00009 -0.00042 -0.00061 -0.00052 -0.00071 -0.00055 -0.00075 -0.00035 0.00022 -0.00035 0.00021 -0.00029 0.00027 0.00004 0.00008 -0.00026 -0.00008 -0.00001 -0.00005 -0.00004 -0.00004 -0.00016 0.00008 -0.00008 -0.00004 0.00015 0.00002 -0.00003 -0.00014 0.00001 -0.00027 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00019 0.00005 0.00010 -0.00014 -0.00026 -0.00012 -0.00029 0.00005 0.00003 0.00015 0.00015 0.00004 -0.00017 0.00002 0.00008 0.00003 -0.00001 0.00007 0.00003 -0.00015 -0.00004 0.00015 -0.00005 0.00005 0.00002 -0.00005 0.00000 0.00007 -0.00008 -0.00009 0.00002 0.00006 0.00000 0.00008 0.00002 -0.00009 0.00009 -0.00010 0.00009 0.00000 -0.00005 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00018 -0.00029 -0.00032 0.00049 0.00052 0.00042 0.00019 0.00025 -0.00020 0.00010 -0.00014 -0.00062 -0.00032 -0.00056 0.00063 0.00062 0.00077 0.00107 0.00106 0.00121 0.00044 0.00033 0.00019 0.00008 0.00041 0.00045 0.00036 0.00026 0.00030 0.00022 0.00049 0.00053 0.00045 -0.00067 -0.00061 -0.00061 -0.00053 -0.00048 -0.00047 -0.00060 -0.00055 -0.00054 -0.00030 -0.00037 -0.00043 -0.00032 -0.00038 -0.00045 -0.00022 -0.00029 -0.00035 0.00002 0.00005 0.00004 -0.00005 -0.00002 -0.00003 -0.00018 -0.00015 -0.00016 -0.00064 -0.00057 -0.00072 -0.00065 -0.00085 -0.00078 -0.00037 -0.00025 -0.00044 -0.00031 -0.00051 -0.00038 -0.00001 0.00006 -0.00029 -0.00006 -0.00003 -0.00004 -0.00002 0.00002 -0.00013 0.00012 -0.00005 -0.00003 0.00020 0.00005 -0.00001 -0.00010 0.00002 -0.00025 0.00002 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00019 0.00002 0.00003 -0.00011 -0.00026 -0.00002 -0.00033 0.00006 0.00001 0.00015 0.00014 0.00004 -0.00018 -0.00003 0.00010 0.00007 -0.00002 0.00009 -0.00002 -0.00021 0.00010 0.00014 -0.00011 0.00003 0.00013 -0.00006 0.00004 0.00001 -0.00012 -0.00009 0.00000 0.00005 -0.00002 0.00007 0.00002 -0.00010 0.00012 -0.00010 0.00007 -0.00001 -0.00005 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00026 -0.00035 -0.00045 0.00047 0.00053 0.00038 0.00015 0.00003 0.00001 0.00035 0.00015 -0.00044 -0.00010 -0.00030 0.00039 0.00021 0.00050 0.00089 0.00070 0.00099 0.00073 0.00011 0.00041 -0.00022 -0.00001 0.00016 0.00004 -0.00007 0.00010 -0.00001 0.00014 0.00031 0.00020 -0.00053 -0.00043 -0.00042 -0.00039 -0.00028 -0.00027 -0.00051 -0.00040 -0.00039 -0.00047 -0.00056 -0.00062 -0.00047 -0.00056 -0.00063 -0.00030 -0.00039 -0.00046 0.00018 0.00018 0.00019 0.00010 0.00011 0.00011 -0.00008 -0.00008 -0.00007 -0.00106 -0.00119 -0.00124 -0.00137 -0.00140 -0.00153 -0.00072 -0.00003 -0.00079 -0.00011 -0.00080 -0.00011 3.78435 3.59249 3.69112 2.34125 2.65174 1.88179 2.34962 2.81388 2.76197 2.68855 2.95365 2.07417 3.02050 2.91752 2.90722 2.89690 2.08984 2.95140 2.07668 2.08526 2.08327 2.09205 2.08632 2.08559 2.08926 1.55385 1.91221 2.08828 1.64956 2.24987 1.81000 2.03028 1.95090 1.53936 2.03171 2.05245 1.82726 1.88346 1.89187 1.96691 1.93547 1.95234 1.88519 1.95826 1.90296 1.93917 1.90155 1.87592 2.02448 2.02894 1.86305 1.50777 2.02639 2.00322 2.30754 2.39150 1.58217 1.95735 1.91337 1.92953 1.88937 1.88789 1.88441 1.93344 1.94547 1.91216 1.89202 1.88681 1.89251 2.14907 1.90744 2.22650 0.58760 2.24308 -1.61478 -0.58222 1.51677 -2.64886 -0.01719 -3.14034 -0.48101 -2.51750 1.66915 1.96843 -0.06806 -2.16460 0.03818 -2.10504 2.10214 -2.14619 1.99377 -0.08223 -3.01330 0.06808 -0.66512 2.41626 2.47139 -1.76044 0.26226 -1.98943 0.06192 2.08462 0.08850 2.13985 -2.12063 0.41319 2.56803 -1.65166 -1.62926 0.52558 2.58907 2.45001 -1.67834 0.38516 -1.08266 1.01657 3.09204 0.92617 3.02541 -1.18231 3.12100 -1.06295 1.01252 -1.13613 0.97226 3.06698 -3.13278 -1.02439 1.07032 0.93842 3.04681 -1.14166 -2.75182 0.40926 1.41894 -1.70317 -0.65998 2.50110 -1.22467 1.98235 3.01138 -0.06478 0.96659 -2.10957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.002346 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.633345e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 10 7 8 11 14 24 14 7 9 11 10 15 9 12 13 14 16 11 17 18 19 20 21 22 23 2.0026 1.901 1.9534 1.239 1.4033 0.9958 1.2434 1.489 1.4616 1.4227 1.563 1.0976 1.5983 1.5439 1.5384 1.533 1.1059 1.5619 1.0989 1.1035 1.1024 1.1071 1.104 1.1036 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 7 14 7 7 9 2 2 2 6 6 10 2 2 2 9 9 12 6 6 6 8 8 14 1 1 1 7 7 11 3 3 6 8 8 8 18 18 19 8 8 8 21 21 22 4 4 5 2 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 8 24 9 11 11 6 10 15 10 15 15 9 12 13 12 13 13 8 14 16 14 16 16 7 11 17 11 17 17 6 10 10 18 19 20 19 20 20 21 22 23 22 23 23 5 9 9 89.0183 109.5602 119.6482 94.5195 128.9228 103.7067 116.3453 111.7752 88.1986 116.4 117.5888 104.6919 107.9251 108.3982 112.6894 110.8898 111.8618 108.0079 112.2009 109.0434 111.1 108.9431 107.4888 115.9927 116.2425 106.7479 86.3867 116.1033 114.7833 132.2173 137.0233 90.6488 112.1487 109.6243 110.5525 108.2585 108.1614 107.9743 110.7741 111.4678 109.5615 108.4061 108.1074 108.4307 123.1333 109.288 127.5688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 7 7 7 24 24 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 2 2 2 6 6 6 15 15 15 2 2 2 12 12 12 13 13 13 2 2 2 9 9 9 13 13 13 2 2 2 9 9 9 12 12 12 6 6 8 8 16 16 1 1 7 7 17 2 2 2 2 2 2 4 4 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 14 14 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 6 10 15 9 12 13 5 9 2 10 15 2 10 15 8 14 16 8 14 16 3 10 3 10 1 11 17 1 11 17 1 11 17 6 14 16 6 14 16 6 14 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 5 4 5 4 5 3 6 3 6 3 33.6817 128.539 -92.494 -33.3859 86.8745 -151.7904 -0.9939 -179.9301 -27.5605 -144.262 95.6263 112.8082 -3.8934 -124.0051 2.1651 -120.6219 120.4151 -123.0185 114.1946 -4.7684 -172.6913 3.8944 -38.1318 138.4539 141.6011 -100.8748 15.0244 -113.9824 3.5417 119.4409 5.0624 122.5865 -121.5143 23.7049 147.1617 -94.6093 -93.3271 30.1297 148.3587 140.4045 -96.1387 22.0903 -62.005 58.2774 177.1966 53.0926 173.3751 -67.7057 178.8375 -60.8801 58.0392 -65.1054 55.6961 175.7141 -179.5011 -58.6996 61.3184 53.7723 174.5738 -65.4082 -157.6071 23.5168 81.3703 -97.5057 -37.7341 143.3898 -70.1275 113.5822 172.5847 -3.7056 55.4274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.0594999999999 AuxInfo=1/0/N:12,13,10,9,11,7,14,8,1,6,3,4,5,2/E:(1,2)/CRV:5.3,7.3,11.1,13.1/rA:24BrSO1OO1NCCCCC3CCC3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s1s7;s3s6s10;s8;s8;s4s5s9;s7;s9;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.607259 0.000000 3.523508 4.405912 0.000000 7.146066 4.743948 4.761408 0.000000 5.656988 4.725754 3.829878 2.279569 0.000000 3.620054 2.593902 2.360115 3.577217 2.654309 0.000000 3.061515 1.830046 3.302415 4.727550 3.852884 1.465889 0.000000 5.633847 1.862691 4.422691 2.995091 3.510280 2.413798 2.637980 0.000000 5.041555 2.685295 3.121932 2.346509 2.414393 1.448840 2.511808 1.543841 0.000000 1.939780 2.869571 2.552861 5.613635 4.598795 2.077319 1.534771 3.854175 3.343029 0.000000 2.896108 3.355554 1.210123 4.525434 3.507734 1.364911 2.096238 3.577767 2.498425 1.541769 0.000000 6.256147 2.753965 5.505375 3.273994 3.570006 3.238000 3.268444 1.534787 2.589499 4.736647 4.575162 0.000000 6.898380 2.768148 5.288896 3.235320 4.549990 3.701023 3.998923 1.529750 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AuxInfo=1/0/N:12,13,10,9,11,7,14,8,1,6,3,4,5,2/E:(1,2)/CRV:5.3,7.3,11.1,13.1/rA:24BrSO1OO1NCCCCC3CCC3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s1s7;s3s6s10;s8;s8;s4s5s9;s7;s9;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662143 0.000000 3.762571 4.475266 0.000000 7.224884 4.975216 4.885066 0.000000 5.817644 4.771657 4.538481 2.328613 0.000000 3.655618 2.678173 2.434699 3.660150 2.905479 0.000000 3.032665 1.901033 3.372858 4.847638 3.902038 1.489030 0.000000 5.699350 1.953406 4.528841 3.162245 3.434447 2.476949 2.702309 0.000000 5.110596 2.820271 3.250314 2.395928 2.494097 1.461640 2.550851 1.598274 0.000000 2.002598 2.948603 2.608910 5.761652 4.872529 2.124605 1.563030 3.968038 3.457479 0.000000 3.035828 3.414990 1.238967 4.652677 4.019805 1.422656 2.138928 3.672714 2.602540 1.561944 0.000000 6.265906 2.838249 5.676026 3.468281 3.264721 3.345204 3.347673 1.543858 2.615643 4.854698 4.722845 0.000000 6.982513 2.842462 5.298384 3.399573 4.515294 3.718924 4.052770 1.538440 2.583561 5.100434 4.678236 2.553262 0.000000 5.932893 4.142024 4.086648 1.403255 1.243371 2.485943 3.643477 2.582398 1.533027 4.607727 3.624906 2.844165 3.440093 0.000000 3.065068 2.523257 4.204414 5.231080 3.873532 2.208030 1.097621 3.193960 3.180511 2.288430 2.983662 3.329977 4.670648 3.926154 0.000000 5.590470 3.316304 2.992957 2.465931 3.261168 2.101000 3.268938 2.219243 1.105889 3.815323 2.718459 3.489495 2.579360 2.142927 4.085585 0.000000 2.546831 2.996972 3.054810 6.418297 5.807117 2.937962 2.272047 4.352159 4.062478 1.098923 2.255290 5.391575 5.255106 5.387673 3.074286 4.232386 0.000000 5.645099 3.045454 5.565606 3.870239 2.928747 3.140180 2.984835 2.210356 2.836662 4.524107 4.526460 1.103463 3.523621 2.912828 2.646175 3.884894 5.210582 0.000000 6.818928 2.971506 6.524551 4.435272 4.346427 4.206527 3.905428 2.177621 3.563503 5.419309 5.515037 1.102415 2.803373 3.932618 3.826745 4.341729 5.811663 1.787513 0.000000 7.098530 3.846738 6.140337 2.911282 3.043416 3.935409 4.249534 2.192992 2.930315 5.701500 5.328482 1.107087 2.797003 2.638153 4.237022 3.691215 6.296655 1.790202 1.787236 0.000000 7.567359 3.061913 6.252116 4.327734 5.334516 4.556324 4.596326 2.188724 3.553512 5.723823 5.538232 2.764939 1.104024 4.362376 5.102023 3.660006 5.780469 3.799126 2.562377 3.072251 0.000000 6.916869 2.982048 4.914024 3.858056 5.086088 3.807708 4.199619 2.197183 2.828859 4.941074 4.456795 3.517732 1.103645 3.929400 5.014236 2.436288 4.922321 4.379259 3.789192 3.835407 1.790630 0.000000 7.688602 3.840396 5.681437 2.751425 4.322934 4.190449 4.791716 2.174431 2.822207 5.852393 5.200188 2.839671 1.105605 3.211746 5.346211 2.721320 6.118243 3.838378 3.227367 2.634715 1.788844 1.792190 0.000000 7.848340 5.847095 5.596391 0.995823 2.418517 4.414775 5.600782 4.015070 3.274299 6.534673 5.408774 4.036170 4.282806 1.973950 5.855390 3.422990 7.266758 4.327222 4.991718 3.296111 5.130163 4.811243 3.539136 0.000000 0.7926421 0.2659777 0.2355202 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5778 NPrTT= 28511 LenC2= 5473 LenP2D= 18427. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.80D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 167 167 167 167 167 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1001.54855126831 -1001.40297692051 0.145574347798 -1001.74101661983 -0.338039699327 -1001.73014257560 0.010874044237 -1001.82051879124 -0.090376215643 -1001.86531855482 -0.044799763575 -1001.86556864294 -0.000250088119 -1001.86585837762 -0.000289734689 -1001.86588982818 -0.000031450555 -1001.86589076533 -0.000000937154 -1001.86589090019 -0.000000134853 -1001.86589090894 -0.000000008753 -1001.86589091030 -0.000000001361 -1001.86589091040 -0.000000000101 -1001.86589091042 -0.000000000022 -1001.86589091 15 9.903393746658e+02 -4.458639545105e+03 1.413207971906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.09662941e+00 1.07834768e+00 5.93614675e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016289018 0.002920702 0.013397392 0.010232911 0.039074420 -0.010047305 0.007814562 -0.040443052 -0.030775196 -0.026044596 0.005237042 -0.017469063 0.008404354 -0.024075438 0.026391795 -0.024213640 -0.000323234 0.009445063 0.003806392 -0.001062613 0.022395744 -0.021516612 0.003505131 0.000055683 0.007780000 -0.009577976 0.003249803 0.010951347 -0.002598804 -0.016998658 0.018282974 0.021431227 0.002705970 -0.002269157 -0.004853802 0.005570605 -0.001600992 0.002375666 -0.005517946 -0.000685298 0.008406592 -0.003483074 0.000647530 0.006803324 0.003334772 -0.004936118 0.001745576 -0.007894119 0.001964512 0.002832780 0.000098154 0.004583324 -0.000956972 0.004290579 0.001409244 0.004362738 -0.001910772 -0.005606852 -0.005275196 -0.000987098 -0.000360927 0.005265995 0.001846737 0.003512497 0.000111755 -0.004715073 -0.003315143 -0.005250189 0.002331034 -0.005129331 -0.009655670 0.004684972 0.040443052 0.012333584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1001.88820815284 -1001.88822804171 -0.000019888877 -1001.88822739198 0.000000649734 -1001.88822823460 -0.000000842621 -1001.88822825849 -0.000000023894 -1001.88822827072 -0.000000012228 -1001.88822827135 -0.000000000629 -1001.88822827138 -0.000000000033 -1001.88822827141 -0.000000000030 -1001.88822827 9 9.892297127633e+02 -4.404891594358e+03 1.387082169354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102784 -18.836406 -18.792987 -18.778097 -14.065245 -10.063416 -10.033570 -9.999291 -9.992716 -9.989228 -9.989189 -9.914683 -9.913694 -7.703576 -5.726524 -5.723135 -5.712297 -1.042568 -0.990804 -0.964249 -0.929101 -0.799819 -0.765128 -0.734194 -0.684895 -0.655659 -0.650609 -0.593468 -0.586887 -0.537888 -0.504944 -0.487057 -0.469885 -0.449472 -0.441291 -0.434385 -0.422501 -0.407315 -0.396911 -0.392356 -0.380743 -0.371797 -0.368734 -0.359737 -0.348047 -0.342887 -0.333263 -0.330491 -0.307570 -0.300637 -0.267062 -0.259659 -0.258773 -0.246500 -0.235495 -0.220021 -0.092839 -0.084031 -0.044462 -0.038118 -0.002546 0.014719 0.035618 0.041658 0.046776 0.060118 0.064514 0.085378 0.086296 0.095493 0.107062 0.111801 0.123827 0.130333 0.139448 0.151071 0.152978 0.160864 0.168364 0.179394 0.186884 0.204598 0.208391 0.226008 0.231041 0.236696 0.258621 0.277961 0.283661 0.286509 0.298318 0.305284 0.323597 0.328298 0.333332 0.350507 0.359370 0.369204 0.383176 0.386843 0.404977 0.410899 0.417523 0.432323 0.438293 0.458845 0.464341 0.472298 0.489012 0.506636 0.513832 0.521672 0.549301 0.568239 0.583565 0.607813 0.619358 0.657683 0.664128 0.678564 0.705505 0.732427 0.749155 0.763446 0.795717 0.814873 0.827283 0.832954 0.863785 0.885326 0.895828 0.904530 0.937634 0.978000 0.998763 1.012847 1.050586 1.073925 1.088707 1.112643 1.118829 1.142558 1.162151 1.211244 1.233831 1.272123 1.326859 1.489999 1.631881 1.648632 1.707717 5.134714 5.145097 5.222752 6.512630 7.450210 22.359324 22.398494 22.461695 22.513988 22.566764 22.615843 22.624801 22.634470 31.482299 41.443581 41.512698 41.519844 191.660541 121.096108 29.115929 29.116598 29.116914 22.044333 15.956442 15.956714 15.958062 15.957108 15.961468 15.957305 15.955954 15.955758 18.392996 17.454359 17.458852 17.473532 2.510247 2.451263 2.853767 2.023069 1.371176 1.158976 1.383927 1.740889 1.629056 1.355229 1.749211 1.933320 1.460304 1.625986 1.415012 1.278001 1.296616 1.618477 2.340295 1.563559 1.265660 1.478136 1.379232 1.570728 1.863580 1.675542 1.358531 1.774621 1.409133 1.323767 1.452661 1.828221 2.308492 1.149316 2.088843 1.122313 2.031036 1.954146 1.894086 1.705138 2.277777 1.941113 2.088901 1.943977 1.593188 0.664282 1.210189 1.136249 1.155645 0.840018 1.241718 1.301657 1.279955 1.769534 1.493342 1.575963 1.362248 1.936678 1.253114 1.086223 1.258926 1.330226 1.554014 1.661615 1.442086 1.497819 2.524528 1.710196 1.514872 1.416255 2.088660 1.555376 1.531316 1.808174 1.500396 1.652147 1.925021 1.773722 2.157465 1.695984 2.527988 2.219425 1.644674 1.869334 1.648357 1.937255 1.467557 2.041793 1.778397 2.396575 1.759553 1.677195 1.923330 2.466107 2.529766 2.687918 2.411943 2.435807 2.321454 2.463721 2.431279 2.568838 2.600384 2.413439 2.428567 2.665004 2.761418 2.662666 2.620147 2.716508 2.912037 2.709787 2.986425 2.874042 2.935046 2.950560 3.009039 3.065871 3.024842 2.810926 2.927800 2.818102 2.747226 2.720736 2.630920 2.745026 2.972754 3.092239 2.866592 2.920255 4.074224 4.863104 5.093010 5.195537 13.839745 13.868196 13.832485 4.063146 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21560 0.77408 1.08259 1.35198 1.21167 0.30393 0.53230 0.41505 0.02509 0.02149 0.02230 0.74109 1.22728 0.97865 1.00764 1.07583 0.88973 1.78962 1.79607 1.80845 0.21299 0.21191 0.20953 0.57740 0.66143 0.82603 0.37767 0.55003 0.84116 1.13255 0.85912 0.98255 0.84639 1.25762 1.06987 1.04275 0.41193 0.28250 0.28323 1.13237 0.85936 0.95418 0.89001 1.06709 1.16790 1.20865 0.29650 0.40194 0.43554 1.13256 0.85910 0.98135 0.85016 1.22101 1.10530 1.04334 0.41268 0.35316 0.23417 1.15942 0.83072 0.84152 0.72645 0.94056 1.01734 1.06657 0.08497 0.20449 0.24633 1.17451 0.81401 0.72988 0.73695 0.83456 0.75164 0.95371 0.03539 0.05220 0.32143 1.17460 0.81392 0.71769 0.68888 0.81583 0.76526 0.89949 0.12703 0.09118 0.06648 1.17434 0.81401 0.73358 0.60109 0.77836 0.87642 0.95274 -0.01900 0.02639 0.14473 1.17456 0.81389 0.72833 0.82261 0.79162 0.89980 0.84727 0.06788 0.20990 0.17717 1.17462 0.81405 0.79519 0.24322 0.83738 0.83441 0.78827 0.10684 0.09752 0.09540 1.17424 0.81425 0.72428 0.69463 0.91034 0.93761 0.86336 0.18371 0.22387 0.12690 1.17423 0.81427 0.72388 0.70558 0.89793 0.93123 0.88521 0.17044 0.21656 0.16662 1.17468 0.81383 0.81118 0.23796 0.78605 0.80903 0.82646 0.12579 0.15531 0.09793 0.51076 0.15826 0.50561 0.20063 0.50422 0.17016 0.50983 0.23619 0.50832 0.24953 0.50904 0.26698 0.50844 0.26044 0.50849 0.25079 0.50552 0.24934 0.47074 0.14033 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br S O O O N C C C C C C C C H H H H H H H H H H 0.043917 0.217513 -0.168494 -0.413538 -0.192825 -0.118367 -0.404275 -0.160380 -0.082658 -0.533019 0.213105 -0.653202 -0.685947 0.161786 0.330974 0.293767 0.325622 0.253984 0.242150 0.223978 0.231115 0.240723 0.245142 0.388926 0.00000 -1.89193247e+00 9.64400828e-01 6.96983924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8088 2.4513 0.1772 5.4004 -94.4299 -102.9195 -104.0270 7.4786 2.2119 -1.3075 6.0289 -2.4607 -3.5682 7.4786 2.2119 -1.3075 -155.4398 -83.0991 -21.2491 -62.0010 -28.0094 5.3540 -33.8990 -5.3392 -7.5003 -9.6055 -3055.5588 -1196.2231 -598.7596 72.3656 -92.8239 24.7720 -0.5735 -60.5697 7.5247 -643.2187 -626.7634 -331.0851 -45.9847 -21.3616 -7.1283 0 -1001.8882283 9.657E-9 3.625E-5 4.4823513,-1.829464,-2.6528873,5.5601904,1.6444571,-0.9720924 C01 [X(C8H10Br1N1O3S1)] -1.8919325 0.9644008 0.0696984 @ -0.000003568 -0.000017490 0.000000991 -0.000042283 -0.000010436 0.000018298 -0.000028967 0.000093330 0.000042336 -0.000045947 -0.000021706 -0.000026202 -0.000017807 -0.000000052 -0.000089816 -0.000107468 0.000016646 0.000019606 0.000052351 -0.000063575 0.000041081 -0.000011668 0.000002259 -0.000023396 0.000047151 -0.000029794 0.000001882 -0.000105234 -0.000026702 -0.000000495 0.000107980 -0.000037361 -0.000044013 0.000013032 0.000009282 -0.000016164 0.000024219 0.000016553 0.000033701 0.000072006 0.000012323 0.000041143 -0.000007964 -0.000005094 0.000000913 0.000032184 -0.000019768 -0.000002042 0.000013998 -0.000002441 0.000013973 -0.000005910 -0.000012160 0.000009874 -0.000008440 -0.000012587 0.000026580 -0.000004778 0.000015756 -0.000003498 -0.000003367 0.000015606 0.000002568 0.000007748 0.000022561 0.000002604 0.000011297 0.000022391 -0.000003264 0.000011433 0.000032461 -0.000046661 270.0594999999999 AuxInfo=1/0/N:12,13,10,9,11,7,14,8,1,6,3,4,5,2/E:(1,2)/CRV:5.3,7.3,11.1,13.1/rA:24BrSO1OO1NCCCCC3CCC3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s1s7;s3s6s10;s8;s8;s4s5s9;s7;s9;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000090371 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.0594999999999 0 1 AuxInfo=1/0/N:12,13,10,9,11,7,14,8,1,6,3,4,5,2/E:(1,2)/CRV:5.3,7.3,11.1,13.1/rA:24BrSO1OO1NCCCCC3CCC3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s1s7;s3s6s10;s8;s8;s4s5s9;s7;s9;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13209.inp" -scrdir="/scratch/" chk=000090371-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 000090371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000333 0.000088 0.013717 0.004573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.337824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.6914417142 169 383 169 56 56 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.0594999999999 AuxInfo=1/0/N:12,13,10,9,11,7,14,8,1,6,3,4,5,2/E:(1,2)/CRV:5.3,7.3,11.1,13.1/rA:24BrSO1OO1NCCCCC3CCC3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s1s7;s3s6s10;s8;s8;s4s5s9;s7;s9;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662144 0.000000 3.762571 4.475267 0.000000 7.224884 4.975216 4.885066 0.000000 5.817643 4.771657 4.538480 2.328613 0.000000 3.655619 2.678174 2.434699 3.660150 2.905478 0.000000 3.032665 1.901034 3.372858 4.847638 3.902038 1.489030 0.000000 5.699350 1.953406 4.528842 3.162244 3.434448 2.476950 2.702309 0.000000 5.110596 2.820271 3.250314 2.395928 2.494097 1.461640 2.550851 1.598274 0.000000 2.002599 2.948603 2.608910 5.761652 4.872530 2.124606 1.563030 3.968038 3.457479 0.000000 3.035829 3.414990 1.238967 4.652677 4.019805 1.422656 2.138928 3.672713 2.602540 1.561945 0.000000 6.265906 2.838249 5.676026 3.468280 3.264721 3.345204 3.347673 1.543859 2.615643 4.854699 4.722845 0.000000 6.982513 2.842461 5.298383 3.399572 4.515294 3.718924 4.052770 1.538439 2.583561 5.100434 4.678235 2.553262 0.000000 5.932893 4.142025 4.086648 1.403255 1.243371 2.485943 3.643477 2.582398 1.533027 4.607728 3.624906 2.844165 3.440092 0.000000 3.065068 2.523258 4.204413 5.231080 3.873531 2.208030 1.097620 3.193960 3.180511 2.288431 2.983661 3.329977 4.670648 3.926154 0.000000 5.590469 3.316303 2.992957 2.465931 3.261169 2.101000 3.268938 2.219243 1.105889 3.815323 2.718458 3.489495 2.579360 2.142928 4.085584 0.000000 2.546832 2.996973 3.054810 6.418296 5.807117 2.937963 2.272047 4.352159 4.062477 1.098922 2.255290 5.391575 5.255106 5.387673 3.074286 4.232385 0.000000 5.645099 3.045455 5.565606 3.870240 2.928748 3.140180 2.984835 2.210357 2.836662 4.524107 4.526460 1.103463 3.523621 2.912829 2.646175 3.884895 5.210582 0.000000 6.818929 2.971506 6.524551 4.435271 4.346428 4.206527 3.905429 2.177621 3.563503 5.419310 5.515037 1.102415 2.803373 3.932618 3.826746 4.341729 5.811663 1.787513 0.000000 7.098530 3.846739 6.140337 2.911281 3.043417 3.935409 4.249535 2.192992 2.930316 5.701501 5.328482 1.107087 2.797003 2.638153 4.237023 3.691216 6.296656 1.790203 1.787236 0.000000 7.567360 3.061913 6.252116 4.327734 5.334516 4.556324 4.596327 2.188724 3.553512 5.723824 5.538232 2.764939 1.104024 4.362376 5.102024 3.660006 5.780470 3.799127 2.562377 3.072251 0.000000 6.916870 2.982048 4.914024 3.858056 5.086089 3.807709 4.199619 2.197183 2.828859 4.941074 4.456795 3.517732 1.103645 3.929400 5.014236 2.436288 4.922321 4.379260 3.789192 3.835407 1.790629 0.000000 7.688602 3.840396 5.681438 2.751425 4.322935 4.190450 4.791717 2.174431 2.822207 5.852394 5.200188 2.839671 1.105606 3.211747 5.346211 2.721321 6.118243 3.838378 3.227366 2.634715 1.788844 1.792190 0.000000 7.848340 5.847096 5.596391 0.995824 2.418517 4.414775 5.600782 4.015071 3.274300 6.534674 5.408775 4.036170 4.282807 1.973950 5.855390 3.422991 7.266758 4.327222 4.991719 3.296111 5.130163 4.811244 3.539136 0.000000 C8H10BrNO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.0594999999999 AuxInfo=1/0/N:12,13,10,9,11,7,14,8,1,6,3,4,5,2/E:(1,2)/CRV:5.3,7.3,11.1,13.1/rA:24BrSO1OO1NCCCCC3CCC3HHHHHHHHHH/rB:;;;;;s2s6;s2;s6s8;s1s7;s3s6s10;s8;s8;s4s5s9;s7;s9;s10;s12;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7926420 0.2659777 0.2355202 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= 5778 NPrTT= 28511 LenC2= 5473 LenP2D= 18427. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.80D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1001.57304579903 -1001.35130979523 0.221736003801 -1001.74135271016 -0.390042914930 -1001.77594370129 -0.034590991129 -1001.88108007193 -0.105136370639 -1001.88718589964 -0.006105827714 -1001.88795834395 -0.000772444311 -1001.88820732026 -0.000248976304 -1001.88823654665 -0.000029226391 -1001.88823702951 -0.000000482858 -1001.88823713360 -0.000000104098 -1001.88823713863 -0.000000005026 -1001.88823713954 -0.000000000914 -1001.88823713966 -0.000000000118 -1001.88823713965 0.000000000010 -1001.88823713968 -0.000000000024 -1001.88823714 16 9.892295728522e+02 -4.404890636205e+03 1.387081384499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746795. IVT= 106585 IEndB= 106585 NGot= 939524096 MDV= 836233717 LenX= 836233717 LenY= 836204715 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523683 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105647606. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 8.44D-15 1.33D-09 XBig12= 2.40D+02 4.36D+00. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.44D-15 1.33D-09 XBig12= 1.04D+02 2.41D+00. 72 vectors produced by pass 2 Test12= 8.44D-15 1.33D-09 XBig12= 4.10D-01 1.11D-01. 72 vectors produced by pass 3 Test12= 8.44D-15 1.33D-09 XBig12= 2.62D-04 2.35D-03. 56 vectors produced by pass 4 Test12= 8.44D-15 1.33D-09 XBig12= 4.41D-08 2.04D-05. 7 vectors produced by pass 5 Test12= 8.44D-15 1.33D-09 XBig12= 6.97D-12 3.69D-07. 3 vectors produced by pass 6 Test12= 8.44D-15 1.33D-09 XBig12= 2.06D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.523 4.311 117.251 6.384 -0.132 104.195 286.344 9.626 215.784 21.543 -0.780 206.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1255.300S 2017-06-16T20:58:04.000+02:00 -88.10283 -18.83641 -18.79300 -18.77809 -14.06525 -10.06342 -10.03357 -9.99930 -9.99271 -9.98922 -9.98918 -9.91468 -9.91370 -7.70362 -5.72656 -5.72317 -5.71234 -1.04258 -0.99080 -0.96426 -0.92910 -0.79982 -0.76513 -0.73419 -0.68490 -0.65566 -0.65061 -0.59347 -0.58689 -0.53789 -0.50494 -0.48706 -0.46989 -0.44947 -0.44129 -0.43439 -0.42250 -0.40732 -0.39691 -0.39236 -0.38074 -0.37180 -0.36873 -0.35974 -0.34805 -0.34289 -0.33327 -0.33050 -0.30758 -0.30064 -0.26705 -0.25967 -0.25877 -0.24650 -0.23550 -0.22007 -0.09283 -0.08404 -0.04447 -0.03812 -0.00255 0.01472 0.03560 0.04169 0.04678 0.06012 0.06451 0.08537 0.08628 0.09548 0.10706 0.11180 0.12383 0.13033 0.13945 0.15106 0.15297 0.16084 0.16832 0.17939 0.18688 0.20460 0.20839 0.22601 0.23105 0.23668 0.25862 0.27797 0.28364 0.28653 0.29833 0.30524 0.32360 0.32830 0.33332 0.35052 0.35938 0.36920 0.38318 0.38685 0.40494 0.41088 0.41752 0.43240 0.43831 0.45889 0.46437 0.47228 0.48902 0.50665 0.51383 0.52166 0.54930 0.56824 0.58357 0.60783 0.61936 0.65763 0.66412 0.67856 0.70552 0.73242 0.74918 0.76345 0.79571 0.81486 0.82729 0.83297 0.86380 0.88533 0.89582 0.90454 0.93763 0.97799 0.99877 1.01284 1.05058 1.07395 1.08871 1.11264 1.11882 1.14255 1.16216 1.21124 1.23384 1.27211 1.32684 1.48998 1.63189 1.64866 1.70773 5.13467 5.14505 5.22272 6.51260 7.45018 22.35932 22.39849 22.46169 22.51399 22.56677 22.61584 22.62480 22.63447 31.48230 41.44358 41.51270 41.51984 191.66050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br S O O O N C C C C C C C C H H H H H H H H H H 0.043865 0.217455 -0.168498 -0.413564 -0.192829 -0.118113 -0.404450 -0.159719 -0.083044 -0.532913 0.213005 -0.653334 -0.685977 0.161756 0.330937 0.293783 0.325646 0.253981 0.242142 0.223987 0.231106 0.240727 0.245120 0.388931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br S O O O N C C C C C C C C 0.043865 0.217455 -0.168498 -0.024633 -0.192829 -0.118113 -0.073512 -0.159719 0.210738 -0.207267 0.213005 0.066776 0.030976 0.161756 0.00000 1.86698450e+00 9.62715087e-01 -3.23156316e-01 1.77523339e+02 4.31128184e+00 1.17251468e+02 6.38414107e+00 -1.32154522e-01 1.04195403e+02 -9.6873 -7.4110 0.0011 0.0025 0.0025 7.7148 29.9310 46.1922 54.1195 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 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 29.2516 46.0391 54.1080 100.1377 108.8281 141.5451 175.8411 196.0653 225.9431 241.2939 251.4836 285.5766 290.4980 339.5484 357.7862 371.6635 423.7448 459.3085 505.6272 529.1924 552.8942 601.7645 625.6304 681.9617 693.8702 748.9510 781.6976 824.3711 839.6703 903.2550 936.3546 943.5054 980.7092 996.5314 1008.2673 1034.7342 1060.0026 1124.5994 1134.1329 1146.5704 1168.2242 1194.4895 1204.6878 1213.5915 1248.9417 1281.1966 1283.1816 1360.0550 1384.9190 1403.2673 1457.3746 1462.3252 1477.3383 1478.6137 1680.5026 1741.1112 2982.1819 2988.0210 3028.6100 3077.4018 3085.4804 3096.6681 3106.9406 3110.1978 3118.1858 3514.4324 5.5351 9.3312 8.9124 7.8950 9.8710 8.1486 9.4930 5.0104 2.8789 1.5676 1.8150 1.6863 2.0790 3.9661 4.8847 3.6051 7.0615 4.0082 4.6242 5.6424 4.3192 2.2358 2.2362 4.7541 4.6797 8.3542 4.6832 4.2077 5.0838 5.3015 2.0682 1.7252 3.9983 3.5483 1.4331 2.7428 2.5005 1.7772 1.4688 1.1235 2.2173 2.2796 1.3387 1.5662 1.7358 1.8617 4.6514 1.5038 1.1950 1.1945 1.0496 1.0472 1.0490 1.0497 9.0836 12.6884 1.0382 1.0359 1.0842 1.0965 1.0991 1.1008 1.1000 1.0907 1.0885 1.0642 0.0028 0.0117 0.0154 0.0466 0.0689 0.0962 0.1729 0.1135 0.0866 0.0538 0.0676 0.0810 0.1034 0.2694 0.3684 0.2934 0.7471 0.4982 0.6965 0.9310 0.7779 0.4770 0.5157 1.3027 1.3275 2.7610 1.6860 1.6848 2.1118 2.5484 1.0684 0.9049 2.2657 2.0761 0.8584 1.7302 1.6554 1.3243 1.1131 0.8702 1.7829 1.9164 1.1447 1.3590 1.5953 1.8005 4.5124 1.6390 1.3504 1.3858 1.3134 1.3194 1.3489 1.3522 15.1143 22.6627 5.4400 5.4493 5.8595 6.1182 6.1649 6.2196 6.2560 6.2165 6.2357 7.7446 0.7303 0.7899 1.0789 1.4495 0.7133 1.1251 3.0836 1.9125 0.1910 1.3368 0.4122 0.6276 0.1459 0.0230 3.7260 7.5725 7.0772 5.7912 11.6945 60.4035 35.4459 80.6687 39.2436 6.1647 39.4106 16.1686 15.0844 7.6230 9.7524 14.3808 1.2480 1.6251 14.2697 20.3531 1.5389 158.7621 174.1543 50.2424 24.1470 14.0843 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