Gaussian 09 GINC-KIMIK2075 CBGUSER 000218794 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 380.01419999999985 0 1 AuxInfo=1/0/N:7,8,9,10,12,11,13,16,17,18,15,14,2,1,5,6,4,3/CRV:8.3,9.3,10.3,11.3,12.3,16.2/rA:36BrBrSONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s5;s3s12;s4s6;s1s14;s15;s6;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s13;s13;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15707.inp" -scrdir="/scratch/" chk=000218794.chk nprocshared=4 mem=3GB #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 000218794 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 79 79 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 15 18 13 34 11 14 10 12 29 14 17 8 9 19 20 10 21 22 11 23 24 25 26 27 28 13 30 31 32 33 15 16 18 35 18 36 1.8852 1.892 1.8171 1.3485 1.4819 1.3486 1.4959 1.4975 1.0259 1.3681 1.3575 1.5333 1.5325 1.1079 1.1085 1.5374 1.1102 1.1069 1.5238 1.11 1.1099 1.1136 1.1114 1.1024 1.1024 1.5266 1.1119 1.1156 1.1041 1.1124 1.423 1.3908 1.4039 1.0957 1.4035 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 11 10 10 12 14 8 8 8 9 9 19 7 7 7 10 10 21 7 7 7 11 11 23 5 5 5 8 8 25 4 4 4 9 9 27 5 5 5 13 13 30 3 3 3 12 12 32 4 4 6 1 1 14 15 15 18 6 6 18 2 2 16 3 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 14 12 29 29 17 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 13 30 31 30 31 31 12 32 33 32 33 33 6 15 15 14 16 16 18 35 35 18 36 36 16 17 17 99.7242 117.7181 111.7672 109.7811 109.6661 117.9308 110.9748 109.9879 109.7975 110.0031 109.9445 106.0139 110.994 110.2366 110.1549 109.3344 110.3744 105.6085 110.7013 110.7876 110.7127 109.6882 109.8142 104.9877 109.0051 107.6899 113.2025 109.8498 110.2701 106.7425 101.6815 108.0601 108.1457 113.9721 113.9498 110.3724 108.0322 113.0043 108.2767 111.0085 109.9438 106.5247 109.8681 110.9779 106.929 112.3733 110.4897 106.0034 119.7897 117.1903 123.02 120.6821 121.1565 118.1614 118.8711 120.5885 120.5404 121.913 115.9965 122.0905 120.1307 119.7655 120.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 34 14 14 14 11 11 12 12 12 29 29 29 10 10 10 29 29 29 17 17 14 14 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 5 5 5 30 30 30 31 31 31 4 4 6 6 1 1 14 14 15 15 35 35 6 6 36 36 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 11 11 11 14 14 10 10 10 10 10 10 12 12 12 12 12 12 14 14 17 17 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 12 32 33 9 27 28 6 15 8 25 26 8 25 26 13 30 31 13 30 31 4 15 18 36 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 5 25 26 5 25 26 5 25 26 4 27 28 4 27 28 4 27 28 3 32 33 3 32 33 3 32 33 1 16 1 16 18 35 18 35 2 17 2 17 2 16 2 16 72.6825 -52.2084 -167.3808 -179.7863 59.9617 -59.5229 -0.1419 179.9005 -176.9379 63.931 -53.8241 -55.0194 -174.1506 68.0944 -172.7054 64.0776 -53.6739 65.31 -57.9069 -175.6585 -179.9934 -0.0383 0.0265 -179.9747 -179.4933 59.2133 -56.9403 -57.5373 -178.8307 65.0157 58.7533 -62.5401 -178.6937 -179.5278 58.5554 -57.5023 58.5252 -63.3916 -179.4493 -57.8604 -179.7772 64.1651 -175.4732 -57.6967 59.6783 -53.6514 64.1251 -178.4999 62.1011 179.8776 -62.7475 -177.1553 -61.1542 66.7525 -54.5957 61.4054 -170.688 60.2943 176.2954 -55.7979 175.3153 -60.6012 57.5688 -60.2636 63.8199 -178.0101 57.3477 -178.5688 -60.3988 -0.0276 179.9925 -179.9838 0.0364 179.9986 -0.0041 -0.0216 179.9756 -179.9929 0.0113 0.0098 -179.986 179.9904 -0.0137 -0.0083 179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 10731 NPrTT= 51761 LenC2= 8259 LenP2D= 25717. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 226 RedAO= T EigKep= 1.32D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00295 0.00299 0.00328 0.00357 0.00411 0.00424 0.00442 0.00607 0.01360 0.01906 0.02005 0.02040 0.02082 0.02097 0.02129 0.02171 0.02293 0.02371 0.03480 0.03507 0.03688 0.04123 0.04300 0.04500 0.04785 0.04801 0.04825 0.05115 0.05339 0.05394 0.05515 0.05687 0.08064 0.08294 0.08313 0.08676 0.08964 0.11092 0.11404 0.11818 0.12025 0.12188 0.12195 0.12466 0.12630 0.13450 0.13859 0.15774 0.16011 0.16230 0.18376 0.18813 0.19804 0.20523 0.21899 0.21910 0.21932 0.22059 0.22078 0.22537 0.23284 0.23601 0.24377 0.24998 0.25017 0.25160 0.25637 0.26233 0.27970 0.28711 0.29190 0.29395 0.29682 0.29987 0.32052 0.32186 0.32256 0.32421 0.32466 0.32533 0.32596 0.32612 0.32737 0.32792 0.32827 0.32904 0.33095 0.33370 0.33420 0.33504 0.33699 0.34206 0.37087 0.40157 0.43465 0.43800 0.44138 0.46512 0.49878 0.52620 0.55820 RFO step: Lambda=-5.02245060D-08. 1 2 0.00091218 0.00000047 0.00000072 0.00000068 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.68111 3.69598 3.58425 2.62061 2.82130 2.59831 2.79661 2.79262 1.94675 2.56456 2.57453 2.91920 2.92280 2.09760 2.09734 2.91222 2.09181 2.09927 2.88790 2.09162 2.09125 2.09452 2.11768 2.08998 2.08960 2.90485 2.11655 2.09011 2.08642 2.08124 2.69648 2.65409 2.67696 2.06494 2.65895 2.06685 1.67768 2.04309 2.01226 1.94273 1.95084 2.09346 1.96413 1.91005 1.90537 1.91213 1.91216 1.85691 1.96586 1.92323 1.90551 1.89568 1.90965 1.86094 1.94247 1.92030 1.92003 1.90638 1.90624 1.86679 1.93758 1.88135 1.96922 1.90866 1.90494 1.85967 1.86124 1.89488 1.89605 1.96169 1.96092 1.88713 1.91962 1.98044 1.88971 1.91300 1.89927 1.85930 1.96585 1.89122 1.83201 1.95121 1.92500 1.89350 2.09338 2.06990 2.11990 2.10927 2.09584 2.07808 2.06788 2.10276 2.11254 2.11896 2.04060 2.12362 2.09658 2.09852 2.08809 1.10606 -1.06184 -3.08221 -3.12807 1.03757 -1.01079 -0.00120 3.13962 3.11180 1.02175 -1.02671 -0.92577 -3.01581 1.21891 -2.93276 1.20062 -0.85949 1.10883 -1.04098 -3.10109 3.14002 -0.00078 0.00028 -3.14140 -3.13237 1.03100 -1.00730 -1.00208 -3.12189 1.12299 1.02379 -1.09602 -3.13432 -3.12569 1.04188 -1.01044 1.02838 -1.08723 -3.13955 -1.00253 -3.11814 1.11272 -3.13381 -1.06014 0.96804 -0.99841 1.07527 3.10344 1.02664 3.10032 -1.15469 -3.13577 -1.06128 1.07196 -1.01203 1.06245 -3.08750 1.02413 3.09861 -1.05134 3.10506 -1.04368 1.06468 -0.98927 1.14517 -3.02965 1.03768 -3.11106 -1.00271 0.00119 -3.14007 -3.14118 0.00074 -3.14145 -0.00007 -0.00018 3.14119 3.14120 -0.00029 -0.00018 3.14151 -3.14123 0.00026 0.00045 -3.14124 0.00001 0.00000 -0.00007 0.00004 0.00001 -0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00019 -0.00001 0.00006 -0.00006 0.00004 0.00007 0.00003 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-0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00013 -0.00015 -0.00011 -0.00014 -0.00016 -0.00012 -0.00014 -0.00016 -0.00012 0.00023 0.00020 0.00023 0.00023 0.00021 0.00023 0.00021 0.00018 0.00021 0.00009 0.00006 0.00013 0.00015 0.00012 0.00019 0.00005 0.00002 0.00009 -0.00024 -0.00011 -0.00037 -0.00025 -0.00011 -0.00038 -0.00023 -0.00009 -0.00036 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00023 0.00015 -0.00002 -0.00008 -0.00009 -0.00017 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00007 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00017 0.00020 0.00004 0.00007 0.00000 -0.00004 -0.00005 0.00002 0.00007 0.00004 -0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00005 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00003 -0.00005 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-0.00028 -0.00005 -0.00004 -0.00013 0.00063 0.00067 0.00059 0.00049 0.00054 0.00046 0.00052 -0.00019 -0.00003 0.00017 -0.00013 -0.00012 -0.00016 -0.00010 -0.00009 -0.00013 -0.00017 -0.00015 -0.00019 -0.00066 -0.00065 -0.00067 -0.00063 -0.00062 -0.00064 -0.00065 -0.00064 -0.00066 -0.00008 -0.00006 -0.00006 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00014 -0.00015 -0.00003 -0.00009 -0.00010 0.00002 -0.00018 -0.00020 -0.00007 -0.00017 -0.00004 -0.00053 -0.00013 0.00000 -0.00049 -0.00012 0.00002 -0.00048 -0.00040 -0.00044 0.00030 0.00026 -0.00015 -0.00013 -0.00011 -0.00009 -0.00004 -0.00010 -0.00007 -0.00012 0.00012 0.00018 -0.00008 -0.00003 3.68107 3.69596 3.58382 2.62075 2.82133 2.59817 2.79655 2.79251 1.94674 2.56463 2.57454 2.91919 2.92272 2.09762 2.09734 2.91224 2.09181 2.09929 2.88791 2.09163 2.09126 2.09451 2.11769 2.08997 2.08960 2.90495 2.11654 2.09007 2.08646 2.08127 2.69652 2.65407 2.67694 2.06495 2.65895 2.06685 1.67785 2.04305 2.01243 1.94270 1.95087 2.09342 1.96408 1.91001 1.90538 1.91219 1.91221 1.85687 1.96590 1.92326 1.90546 1.89563 1.90963 1.86098 1.94255 1.92033 1.92005 1.90631 1.90617 1.86678 1.93753 1.88140 1.96926 1.90865 1.90489 1.85970 1.86117 1.89488 1.89596 1.96176 1.96099 1.88715 1.91955 1.98054 1.88970 1.91296 1.89928 1.85932 1.96613 1.89130 1.83224 1.95096 1.92484 1.89334 2.09331 2.06996 2.11991 2.10925 2.09589 2.07805 2.06793 2.10275 2.11251 2.11900 2.04055 2.12364 2.09662 2.09851 2.08806 1.10547 -1.06235 -3.08269 -3.12835 1.03725 -1.01107 -0.00139 3.14012 3.11159 1.02156 -1.02699 -0.92582 -3.01585 1.21879 -2.93213 1.20129 -0.85890 1.10932 -1.04045 -3.10064 3.14054 -0.00097 0.00025 -3.14123 -3.13250 1.03088 -1.00746 -1.00219 -3.12198 1.12286 1.02363 -1.09617 -3.13451 -3.12635 1.04123 -1.01111 1.02775 -1.08785 -3.14019 -1.00318 -3.11878 1.11206 -3.13390 -1.06019 0.96797 -0.99846 1.07524 3.10341 1.02660 3.10031 -1.15471 -3.13591 -1.06144 1.07193 -1.01213 1.06234 -3.08748 1.02394 3.09841 -1.05141 3.10490 -1.04371 1.06415 -0.98939 1.14518 -3.03014 1.03756 -3.11105 -1.00318 0.00079 -3.14051 -3.14088 0.00100 3.14158 -0.00020 -0.00030 3.14110 3.14115 -0.00039 -0.00025 3.14139 -3.14110 0.00044 0.00037 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.004302 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.418141e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 15 18 13 34 11 14 10 12 29 14 17 8 9 19 20 10 21 22 11 23 24 25 26 27 28 13 30 31 32 33 15 16 18 35 18 36 1.948 1.9558 1.8967 1.3868 1.493 1.375 1.4799 1.4778 1.0302 1.3571 1.3624 1.5448 1.5467 1.11 1.1099 1.5411 1.1069 1.1109 1.5282 1.1068 1.1066 1.1084 1.1206 1.106 1.1058 1.5372 1.12 1.106 1.1041 1.1013 1.4269 1.4045 1.4166 1.0927 1.4071 1.0937 -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|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 13 11 10 10 12 14 8 8 8 9 9 19 7 7 7 10 10 21 7 7 7 11 11 23 5 5 5 8 8 25 4 4 4 9 9 27 5 5 5 13 13 30 3 3 3 12 12 32 4 4 6 1 1 14 15 15 18 6 6 18 2 2 16 3 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 14 12 29 29 17 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 13 30 31 30 31 31 12 32 33 32 33 33 6 15 15 14 16 16 18 35 35 18 36 36 16 17 17 96.1243 117.0606 115.2941 111.3102 111.7751 119.9465 112.5362 109.4377 109.1695 109.5569 109.5587 106.3931 112.6354 110.1931 109.1776 108.6144 109.4147 106.6243 111.295 110.0252 110.0095 109.2276 109.2194 106.9594 111.0154 107.7935 112.8277 109.3582 109.1451 106.5514 106.6409 108.5689 108.6356 112.3968 112.3525 108.1244 109.9864 113.4711 108.2724 109.6067 108.8202 106.5299 112.6348 108.3588 104.9664 111.7963 110.2946 108.4898 119.9417 118.5967 121.4616 120.8525 120.0826 119.0649 118.4808 120.4795 121.0396 121.4077 116.9179 121.6744 120.1252 120.2363 119.6385 -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 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 34 34 34 14 14 14 11 11 12 12 12 29 29 29 10 10 10 29 29 29 17 17 14 14 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 5 5 5 30 30 30 31 31 31 4 4 6 6 1 1 14 14 15 15 35 35 6 6 36 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 13 11 11 11 14 14 10 10 10 10 10 10 12 12 12 12 12 12 14 14 17 17 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 12 32 33 9 27 28 6 15 8 25 26 8 25 26 13 30 31 13 30 31 4 15 18 36 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 5 25 26 5 25 26 5 25 26 4 27 28 4 27 28 4 27 28 3 32 33 3 32 33 3 32 33 1 16 1 16 18 35 18 35 2 17 2 17 2 16 2 63.3724 -60.8387 -176.5978 -179.225 59.4481 -57.9138 -0.0689 179.887 178.2929 58.5421 -58.8261 -53.0426 -172.7934 69.8385 -168.0347 68.7902 -49.2454 63.5311 -59.644 -177.6796 179.9097 -0.0448 0.0159 -179.9888 -179.4718 59.072 -57.7139 -57.415 -178.8713 64.3428 58.6591 -62.7972 -179.5831 -179.0888 59.6955 -57.8939 58.922 -62.2938 -179.8832 -57.4406 -178.6563 63.7543 -179.5543 -60.7413 55.4644 -57.2047 61.6083 177.814 58.8223 177.6354 -66.1589 -179.6661 -60.8071 61.4185 -57.9853 60.8737 -176.9007 58.6782 177.5372 -60.2372 177.9071 -59.7984 61.0016 -56.6808 65.6137 -173.5863 59.4546 -178.2509 -57.4509 0.0683 -179.9129 -179.9765 0.0422 180.008 -0.0043 -0.0106 179.9771 179.9772 -0.0169 -0.0104 179.9955 -179.979 0.0151 0.026 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 380.01419999999985 AuxInfo=1/0/N:7,8,9,10,12,11,13,16,17,18,15,14,2,1,5,6,4,3/CRV:8.3,9.3,10.3,11.3,12.3,16.2/rA:36BrBrSONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s5;s3s12;s4s6;s1s14;s15;s6;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s13;s13;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.716540 0.000000 13.589041 17.028958 0.000000 3.030683 5.980255 11.356134 0.000000 9.525943 13.117077 4.074091 7.322016 0.000000 4.179025 4.144437 12.888160 2.350242 9.009728 0.000000 6.429256 9.308989 7.734951 3.729956 3.835578 5.182922 0.000000 7.179403 10.672628 6.514584 4.854065 2.469667 6.594420 1.533350 0.000000 4.899870 8.189336 9.025881 2.330765 4.994876 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0.51611 0.29756 0.51413 0.25277 0.51401 0.25097 0.51144 0.25242 0.51456 0.29387 0.50959 0.26037 0.51054 0.23900 0.50251 0.20646 0.51176 0.39778 0.50728 0.21836 0.51066 0.23043 -0.2265 0.4320 2.0956 2.1516 -162.5437 -134.5391 -133.6058 -0.8148 16.9664 -0.5979 -18.9809 9.0238 9.9571 -0.8148 16.9664 -0.5979 -310.8188 36.2786 -1.3423 -3.0267 -20.9484 144.8868 30.3993 14.4406 1.6913 2.8397 -28723.9948 -1403.4080 -215.0088 -154.5533 1295.8818 -175.6287 19.2936 -6.6983 28.7484 -4355.1222 -4108.2790 -284.4884 62.8241 14.2128 -47.7412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.01419999999985 AuxInfo=1/0/N:7,8,9,10,12,11,13,16,17,18,15,14,2,1,5,6,4,3/CRV:8.3,9.3,10.3,11.3,12.3,16.2/rA:36BrBrSONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s5;s3s12;s4s6;s1s14;s15;s6;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s13;s13;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.834020 0.000000 14.096469 17.251490 0.000000 3.118871 6.103493 11.628727 0.000000 9.935706 13.266133 4.187828 7.483779 0.000000 4.222743 4.214113 13.045431 2.365369 9.057167 0.000000 6.677597 9.398159 7.909714 3.818788 3.871673 5.186632 0.000000 7.533814 10.830325 6.651501 4.993749 2.490143 6.640154 1.544773 0.000000 5.141102 8.350308 9.210466 2.423041 5.061132 4.236246 1.546679 2.570991 0.000000 9.024705 11.935490 5.350962 6.341596 1.479903 7.721855 2.567817 1.541080 3.947694 0.000000 4.604218 6.908800 10.443512 1.492966 6.374004 2.735836 2.538594 3.922001 1.528210 5.106386 0.000000 11.362420 14.425537 2.864360 8.805408 1.477788 10.213728 5.064452 3.846283 6.389919 2.498563 7.602532 0.000000 12.278389 15.704922 1.896702 9.924497 2.469748 11.495559 6.316305 4.941693 7.506492 3.821632 8.825078 1.537181 0.000000 2.946443 4.728534 12.858733 1.374966 8.749681 1.357109 4.970956 6.265540 3.709751 7.534616 2.446881 10.023793 11.198092 0.000000 1.947959 4.239666 14.031828 2.409308 9.881603 2.428834 6.217039 7.393507 4.826595 8.750319 3.763057 11.213676 12.313232 1.426915 0.000000 2.917162 2.934803 15.284986 3.686003 11.160618 2.818397 7.409522 8.671197 6.101736 9.970303 4.886793 12.455107 13.602701 2.440457 1.404485 0.000000 4.729820 2.928593 14.338729 3.611569 10.390782 1.362384 6.519998 7.990907 5.598179 9.033518 4.096781 11.516307 12.820917 2.354516 2.782186 2.440884 0.000000 4.234480 1.955829 15.422775 4.148131 11.386923 2.415332 7.533668 8.930021 6.421287 10.091161 5.013623 12.588217 13.832896 2.773202 2.424214 1.416587 1.407055 0.000000 7.070073 9.364624 8.056668 4.130516 4.166137 5.191144 1.110004 2.181668 2.184883 2.793129 2.775033 5.205389 6.572000 5.146823 6.447078 7.557619 6.470563 7.560555 0.000000 7.074810 9.336191 7.953168 4.126827 4.163333 5.165695 1.109863 2.178089 2.184801 2.798678 2.763189 5.193284 6.477136 5.133422 6.438013 7.542230 6.441403 7.536378 1.777437 0.000000 7.438776 11.042809 6.721574 5.126853 2.705604 6.920230 2.189096 1.106937 2.818376 2.165469 4.228204 4.093732 4.950163 6.430119 7.462560 8.772528 8.269512 9.126738 3.101978 2.536266 0.000000 7.403407 11.045582 6.869869 5.103581 2.732462 6.919408 2.178955 1.110888 2.793364 2.178790 4.215110 4.135080 5.097386 6.416384 7.443379 8.760116 8.272917 9.124402 2.537659 3.093768 1.778480 0.000000 4.946305 8.608543 9.385938 2.633806 5.203422 4.643529 2.188548 2.821155 1.106837 4.251468 2.162081 6.583419 7.629026 3.945578 4.891715 6.213581 5.974308 6.671239 2.538001 3.102753 3.169292 2.587178 0.000000 4.956501 8.594877 9.285728 2.639438 5.188666 4.633082 2.188203 2.806653 1.106643 4.247210 2.161831 6.563483 7.534023 3.942483 4.891113 6.208156 5.961141 6.660367 3.102644 2.547338 2.600333 3.120367 1.778854 0.000000 9.334000 11.912785 5.388479 6.549427 2.102643 7.733425 2.816732 2.176187 4.252972 1.108373 5.243314 2.725764 4.051184 7.663614 8.926981 10.089917 9.003765 10.117638 3.146902 2.591167 2.503302 3.093328 4.799148 4.449322 0.000000 9.302021 11.874901 5.601358 6.510786 2.175484 7.692023 2.776301 2.182544 4.220841 1.120628 5.200834 2.811720 4.270957 7.624405 8.890442 10.053120 8.963363 10.079101 2.535707 3.096119 3.091445 2.551562 4.430637 4.769511 1.786609 0.000000 5.105697 6.794409 10.620960 2.122199 6.619557 2.675602 2.826928 4.270562 2.201488 5.286799 1.105968 7.762318 9.073582 2.719845 4.066859 5.039116 3.950233 4.983685 2.607172 3.143011 4.814517 4.465406 2.540199 3.102696 5.489278 5.142696 0.000000 5.107138 6.774345 10.536496 2.122909 6.611371 2.656095 2.831043 4.263528 2.200787 5.288031 1.105769 7.749897 8.996937 2.709994 4.059371 5.026692 3.929083 4.965653 3.168583 2.599238 4.459367 4.797243 3.102205 2.535142 5.190015 5.444910 1.790744 0.000000 9.799165 13.417901 4.514420 7.522316 1.030173 9.237038 4.127426 2.669049 5.136823 2.087934 6.525633 2.091558 2.731305 8.826688 9.885809 11.199195 10.584420 11.513097 4.357827 4.653233 2.945814 2.472293 5.058023 5.300207 2.975533 2.558183 6.734763 6.922123 0.000000 11.766742 14.629525 3.022252 9.138697 2.181007 10.436874 5.380736 4.298171 6.756859 2.895730 7.890150 1.120031 2.184689 10.317267 11.539374 12.749349 11.714348 12.823641 5.289509 5.588299 4.779688 4.454038 6.869292 7.093533 3.252529 2.761860 7.895061 8.097332 2.509004 0.000000 11.572183 14.319503 3.030328 8.895558 2.105261 10.136615 5.121648 4.098838 6.526650 2.663614 7.621024 1.106039 2.164072 10.051527 11.291829 12.483594 11.402785 12.528091 5.299963 5.011723 4.281746 4.641607 6.894139 6.666945 2.421105 3.017490 7.806502 7.610788 2.982582 1.784015 0.000000 12.245299 15.944492 2.477023 10.048386 2.749685 11.747524 6.578519 5.122986 7.651030 4.194267 9.038131 2.200520 1.104087 11.358485 12.410413 13.732828 13.090770 14.044325 6.804111 6.909631 5.160000 5.039371 7.615843 7.695181 4.667696 4.584556 9.266410 9.334927 2.580975 2.582093 3.098484 0.000000 12.130590 15.687669 2.426804 9.877039 2.735322 11.508258 6.398562 5.005330 7.497150 4.055098 8.839490 2.179516 1.101347 11.160063 12.232654 13.532648 12.835617 13.807577 6.827109 6.469970 4.772182 5.267055 7.695730 7.365929 4.130483 4.738214 9.215425 8.943111 3.110915 3.100564 2.485861 1.789758 0.000000 14.243709 17.273584 1.386765 11.721490 4.369124 13.075604 7.977633 6.780442 9.313911 5.431196 10.505810 3.018338 2.466134 12.930413 14.126170 15.361536 14.355403 15.462809 7.941900 8.130245 7.058770 6.868202 9.392071 9.541614 5.633478 5.415514 10.545798 10.684963 4.532725 2.654511 3.398028 2.704585 3.374443 0.000000 3.027948 3.056460 16.201875 4.577990 12.054834 3.911115 8.368350 9.566535 6.998627 10.913383 5.874570 13.382839 14.484771 3.438640 2.173364 1.092718 3.438369 2.190222 8.549114 8.536214 9.617627 9.602152 7.034909 7.030921 11.061757 11.026408 6.060969 6.049957 12.051559 13.696916 13.442278 14.576488 14.389484 16.292666 0.000000 5.822462 3.061804 14.561588 4.462590 10.742593 2.097974 6.908460 8.429731 6.190086 9.330668 4.661983 11.772476 13.136222 3.324699 3.875297 3.444865 1.093730 2.189113 6.758834 6.723529 8.773330 8.784185 6.643519 6.627317 9.223977 9.183044 4.376869 4.353254 11.001542 11.919037 11.587771 13.466767 13.186371 14.548351 4.363031 0.000000 0.4762067 0.0413372 0.0381376 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= 201 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10731 NPrTT= 51761 LenC2= 8187 LenP2D= 25464. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 226 RedAO= T EigKep= 1.37D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1076.33902174429 -1076.40891669978 -0.069894955494 -1076.59988780325 -0.190971103464 -1076.58930786242 0.010579940829 -1076.61680520367 -0.027497341252 -1076.62061654903 -0.003811345360 -1076.62066577788 -0.000049228845 -1076.62070412851 -0.000038350639 -1076.62070556406 -0.000001435551 -1076.62070567321 -0.000000109142 -1076.62070568907 -0.000000015867 -1076.62070569032 -0.000000001244 -1076.62070569048 -0.000000000166 -1076.62070569049 -0.000000000003 -1076.62070569 14 1.055038740483e+03 -4.915240834301e+03 1.583446104883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022716. IVT= 174562 IEndB= 174562 NGot= 402653184 MDV= 73478897 LenX= 73478897 LenY= 73427380 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.91174423e-02 1.69978449e-01 8.24456375e-01 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 35 35 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004709633 -0.022180006 0.001105385 -0.023267941 0.007589425 -0.000445158 0.029699215 0.007615835 -0.020935340 0.006062160 -0.004341738 0.000012233 0.001371228 0.020402774 0.000219282 0.002382265 -0.011056985 0.000513456 -0.000047901 -0.002652829 0.000470366 0.002705708 0.004814312 -0.004205897 0.002422264 0.003000284 -0.000274603 0.004447179 -0.012350297 -0.008640483 -0.000351697 -0.013824054 0.000466412 -0.013607750 -0.009050965 -0.008501339 -0.014427874 -0.010240173 -0.003690348 -0.010879991 0.009823372 -0.000525063 0.001122523 0.016625721 -0.000843843 -0.009601404 -0.007148677 0.000328480 0.001046507 0.008451310 -0.000365293 0.011314643 0.003233103 -0.000121210 0.000015421 0.000079779 0.001443705 0.000563536 -0.000362772 -0.000984363 0.001014434 0.002819911 0.000470319 0.000032811 0.000405503 0.003155802 -0.000623457 0.003839135 0.000408441 -0.000597089 0.003549957 -0.000315197 -0.000192002 -0.002770859 0.002416400 -0.000111269 0.001554249 0.004109733 0.002245181 0.002989132 -0.000209394 0.002121966 0.003063066 0.000151238 -0.000845102 -0.004900492 0.003835688 0.001492322 0.001099489 0.003514825 0.000831813 -0.005610587 0.003207592 -0.000408030 0.000881299 0.002100728 0.000449869 0.005508836 0.004812661 -0.001131531 0.002029818 0.017170169 0.001285319 0.000910206 -0.000035337 -0.001242959 -0.003796082 0.000179955 0.029699215 0.007268143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.63211232754 -1076.63212288837 -0.000010560835 -1076.63212254786 0.000000340512 -1076.63212309516 -0.000000547297 -1076.63212312127 -0.000000026114 -1076.63212313045 -0.000000009180 -1076.63212313058 -0.000000000127 -1076.63212313066 -0.000000000079 -1076.63212313066 -0.000000000009 -1076.63212313 9 1.054519273491e+03 -4.883827598464e+03 1.567978818795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022716. IVT= 174562 IEndB= 174562 NGot= 402653184 MDV= 73478897 LenX= 73478897 LenY= 73427380 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.076993 -18.812068 -14.029217 -13.986053 -10.021208 -9.986109 -9.981449 -9.967174 -9.959110 -9.955487 -9.928709 -9.928475 -9.924353 -9.905544 -9.904157 -9.899532 -7.678809 -5.702124 -5.697510 -5.687193 -1.000017 -0.892673 -0.828307 -0.796280 -0.782223 -0.741295 -0.724480 -0.722065 -0.701522 -0.677451 -0.638134 -0.611351 -0.590249 -0.572514 -0.549287 -0.545582 -0.529587 -0.499420 -0.486455 -0.451651 -0.444522 -0.441655 -0.421878 -0.416225 -0.414582 -0.402651 -0.399791 -0.394050 -0.381276 -0.369657 -0.363452 -0.358817 -0.342896 -0.334818 -0.326750 -0.321076 -0.314706 -0.310448 -0.305107 -0.302712 -0.300643 -0.289712 -0.281371 -0.275796 -0.273326 -0.263246 -0.251441 -0.240342 -0.216511 -0.201103 -0.174876 -0.085466 -0.073191 -0.062926 -0.046029 0.002551 0.019439 0.030651 0.034433 0.041649 0.047725 0.050806 0.055441 0.057192 0.066633 0.068859 0.080797 0.090363 0.095163 0.113087 0.116734 0.122265 0.130584 0.131650 0.139219 0.143146 0.151744 0.158823 0.160867 0.169536 0.175625 0.177327 0.183040 0.188420 0.195529 0.198796 0.200085 0.214869 0.219768 0.223442 0.230932 0.234778 0.240271 0.252137 0.256011 0.263731 0.277068 0.278269 0.287540 0.288715 0.294787 0.298443 0.304771 0.314596 0.322351 0.325895 0.334807 0.348424 0.351725 0.352609 0.362229 0.363493 0.370044 0.375063 0.386813 0.396929 0.402442 0.407669 0.416992 0.433341 0.438269 0.442256 0.447727 0.449806 0.462935 0.467820 0.470331 0.471139 0.479150 0.494007 0.501529 0.503445 0.528407 0.540164 0.547365 0.562390 0.576707 0.583265 0.601647 0.607331 0.624827 0.656583 0.685385 0.722804 0.731443 0.751267 0.781454 0.790699 0.820369 0.823660 0.842095 0.883090 0.889336 0.902414 0.911099 0.924292 0.937013 0.939895 0.960583 0.970911 0.979669 0.989999 0.998104 1.010599 1.026739 1.049541 1.056792 1.098165 1.102277 1.115484 1.140317 1.147959 1.154187 1.158345 1.179457 1.207321 1.222617 1.245636 1.275457 1.326998 1.415953 1.464484 1.561218 1.782228 5.118221 5.150440 5.153323 7.170420 7.330739 8.056645 22.266473 22.447468 22.478384 22.519917 22.545910 22.557694 22.599815 22.606681 22.617941 22.658042 22.669754 22.708414 31.499398 31.506789 41.545259 191.555142 121.096293 29.115491 22.045422 22.049037 15.955903 15.956183 15.956548 15.955228 15.958700 15.954486 15.959334 15.957297 15.959168 15.958442 15.956857 15.957584 18.391408 17.451785 17.458916 17.473498 2.470660 1.930739 1.736675 1.239114 0.885497 1.379588 1.102903 1.628412 1.584676 1.639567 1.769110 1.717914 1.654406 1.686166 1.325517 1.549954 1.234101 1.500767 1.434669 0.974308 1.124486 1.311563 1.061403 1.225505 1.207891 1.228182 1.122555 1.258936 1.258591 1.353275 1.258844 1.263504 1.289507 1.277741 1.198962 1.427560 1.621638 1.055015 1.212529 1.259328 1.627732 1.047182 1.787308 1.330671 0.850284 0.851285 0.940658 1.750439 1.562761 1.838025 1.643953 1.606075 1.464489 1.716886 1.463606 1.730238 1.804572 0.485290 0.470656 1.521906 0.804890 0.396377 0.436422 0.242312 1.164671 1.720270 1.052534 1.015694 1.107437 1.162263 1.239870 1.281517 1.536864 1.443211 1.541355 1.307482 0.974659 1.304185 1.284437 1.244094 1.312909 1.327011 1.199747 1.327784 1.315036 1.299628 1.247693 1.559271 1.299403 2.034359 1.670735 1.437920 1.493192 1.540004 1.154871 1.635874 1.236442 1.221666 1.267438 1.144602 1.209846 1.434082 1.605740 1.433630 1.419765 1.467910 1.452315 1.748077 1.876969 1.827749 1.959477 2.279726 1.528899 2.013506 1.894378 2.144936 1.468427 1.461856 2.302290 2.086633 2.168657 1.039293 2.231055 1.211499 1.681745 2.104549 2.062458 1.208542 2.563486 2.473179 2.459593 2.124535 1.523189 2.837214 2.661478 2.507477 2.632920 2.369980 1.798658 2.232489 2.078449 2.115001 2.105010 2.409587 2.228562 2.364109 2.313079 2.485752 2.709067 2.487712 2.847535 2.816853 2.709382 2.771754 2.727335 2.820840 2.917156 3.016086 3.148229 3.030867 2.539612 3.007402 2.997167 2.766273 2.783153 2.549075 2.677220 2.619824 2.609979 2.610395 2.625137 2.592793 2.705494 2.740596 2.851010 2.677530 2.772837 2.797989 2.946312 2.827767 3.667797 3.220297 3.384427 5.381830 13.845873 13.886149 13.884463 3.372232 29.607064 3.507098 57.400410 57.403360 57.409953 57.408066 57.401004 57.407998 57.395253 57.386535 57.387625 57.385537 57.372091 57.378357 80.070141 80.072962 105.842356 495.077380 1.054519273491D+03 PT1926.600S 2017-11-27T09:54:31.000+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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br Br S O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.061629 0.036342 0.002829 -0.233470 -0.275176 -0.051633 -0.378045 -0.393959 -0.387543 -0.389963 -0.306447 -0.296393 -0.747796 0.272181 -0.339022 -0.018374 -0.315180 -0.174831 0.195009 0.197994 0.223414 0.189747 0.217772 0.219904 0.213591 0.186326 0.233105 0.235023 0.236139 0.191567 0.230044 0.250455 0.291030 0.090460 0.274359 0.258915 0.00000 -9.98611 -9.98145 -9.96717 -9.95911 -9.95549 -9.92871 -9.92848 -9.92435 -9.90554 -9.90416 -9.89953 -7.67881 -5.70212 -5.69751 -5.68719 -1.00002 -0.89267 -0.82831 -0.79628 -0.78222 -0.74130 -0.72448 -0.72207 -0.70152 -0.67745 -0.63813 -0.61135 -0.59025 -0.57251 -0.54929 -0.54558 -0.52959 -0.49942 -0.48645 -0.45165 -0.44452 -0.44165 -0.42188 -0.41623 -0.41458 -0.40265 -0.39979 -0.39405 -0.38128 -0.36966 -0.36345 -0.35882 -0.34290 -0.33482 -0.32675 -0.32108 -0.31471 -0.31045 -0.30511 -0.30271 -0.30064 -0.28971 -0.28137 -0.27580 -0.27333 -0.26325 -0.25144 -0.24034 -0.21651 -0.20110 -0.17488 -0.08547 -0.07319 -0.06293 -0.04603 0.00255 0.01944 0.03065 0.03443 0.04165 0.04772 0.05081 0.05544 0.05719 0.06663 0.06886 0.08080 0.09036 0.09516 0.11309 0.11673 0.12227 0.13058 0.13165 0.13922 0.14315 0.15174 0.15882 0.16087 0.16954 0.17562 0.17733 0.18304 0.18842 0.19553 0.19880 0.20009 0.21487 0.21977 0.22344 0.23093 0.23478 0.24027 0.25214 0.25601 0.26373 0.27707 0.27827 0.28754 0.28872 0.29479 0.29844 0.30477 0.31460 0.32235 0.32590 0.33481 0.34842 0.35173 0.35261 0.36223 0.36349 0.37004 0.37506 0.38681 0.39693 0.40244 0.40767 0.41699 0.43334 0.43827 0.44226 0.44773 0.44981 0.46294 0.46782 0.47033 0.47114 0.47915 0.49401 0.50153 0.50344 0.52841 0.54016 0.54737 0.56239 0.57671 0.58327 0.60165 0.60733 0.62483 0.65658 0.68538 0.72280 0.73144 0.75127 0.78145 0.79070 0.82037 0.82366 0.84209 0.88309 0.88934 0.90241 0.91110 0.92429 0.93701 0.93990 0.96058 0.97091 0.97967 0.99000 0.99810 1.01060 1.02674 1.04954 1.05679 1.09816 1.10228 1.11548 1.14032 1.14796 1.15419 1.15834 1.17946 1.20732 1.22262 1.24564 1.27546 1.32700 1.41595 1.46448 1.56122 1.78223 5.11822 5.15044 5.15332 7.17042 7.33074 8.05665 22.26647 22.44747 22.47838 22.51992 22.54591 22.55769 22.59982 22.60668 22.61794 22.65804 22.66975 22.70841 31.49940 31.50679 41.54526 191.55514 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21540 0.79238 1.37992 0.91782 1.35552 0.51545 0.17381 0.54418 0.02602 0.01062 0.02060 1.21508 0.79097 0.98777 1.30795 1.36218 0.22672 0.47880 0.55234 0.00961 0.02256 0.01921 0.74103 1.22739 0.97700 1.00975 1.07117 0.88373 1.79711 1.80494 1.79407 0.21183 0.21061 0.21145 0.67450 0.77548 0.64786 0.63454 0.81666 0.53972 1.13235 0.85931 0.94848 0.90226 0.96799 1.17732 1.28320 0.15655 0.36342 0.45344 1.15935 0.83102 0.83249 0.76069 0.89246 0.99140 1.16047 0.08087 0.22408 0.35229 1.15969 0.83039 0.88384 0.73147 1.06771 0.99894 0.88029 0.14417 0.03667 0.31644 1.17429 0.81427 0.72205 0.62176 0.85470 0.88052 0.92049 0.05788 0.13789 0.17751 1.17429 0.81420 0.72405 0.62177 0.85386 0.87927 0.92472 0.06199 0.14061 0.19623 1.17426 0.81419 0.72396 0.62536 0.84993 0.88558 0.93578 0.04599 0.12358 0.21303 1.17435 0.81425 0.73128 0.62122 0.81119 0.87265 0.93736 0.03351 0.12653 0.25217 1.17445 0.81409 0.74933 0.62894 0.76152 0.83365 0.97729 0.02990 0.09117 0.22386 1.17436 0.81428 0.73380 0.59370 0.80470 0.87689 0.94027 0.00616 0.12637 0.21771 1.17437 0.81417 0.71735 0.79622 0.79059 0.88046 0.95483 0.10765 0.17224 0.29780 1.17437 0.81410 0.78046 0.22907 0.83215 0.88676 0.82121 -0.00261 0.02171 0.17456 1.17447 0.81397 0.73861 0.73256 0.92760 0.77441 0.84279 0.06382 -0.02299 0.27892 1.17441 0.81406 0.76178 0.48198 0.93464 0.91795 0.75873 0.04809 -0.05356 0.19478 1.17440 0.81416 0.76744 0.48858 0.85271 0.96940 0.76913 0.10618 0.16572 0.19907 1.17450 0.81402 0.74609 0.66536 0.79146 0.90943 0.83995 -0.01108 -0.04850 0.28084 0.51313 0.29591 0.51295 0.29453 0.51174 0.26602 0.51317 0.30257 0.51165 0.27362 0.51152 0.27086 0.51581 0.27137 0.51299 0.30781 0.51294 0.26074 0.51277 0.25934 0.50653 0.25146 0.51184 0.30416 0.51334 0.25736 0.51077 0.24226 0.50808 0.20889 0.49459 0.41484 0.50738 0.21296 0.51247 0.22450 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 25 26 27 28 29 30 31 32 33 34 35 36 Br Br S O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.048283 0.026814 -0.028839 -0.244304 -0.285120 -0.049605 -0.361346 -0.391006 -0.391671 -0.374521 -0.284201 -0.288241 -0.705699 0.268214 -0.324162 -0.032852 -0.306796 -0.162067 0.190953 0.192514 0.222241 0.184262 0.214736 0.217626 0.212815 0.179197 0.226319 0.227890 0.242009 0.183999 0.229304 0.246972 0.283023 0.090570 0.279656 0.263032 0.00000 -1.13538909e-01 2.89483452e-01 7.62911191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2886 0.7358 1.9391 2.0940 -165.2847 -135.6090 -134.0113 -0.7176 15.8536 -0.1145 -20.3164 9.3593 10.9571 -0.7176 15.8536 -0.1145 -335.7465 29.1503 10.2116 4.2585 -15.7299 139.1273 34.9390 9.9455 5.6904 5.3784 -30013.8101 -1525.6846 -221.7496 -51.7986 1225.8958 -165.9813 15.5405 -27.6896 21.1543 -4520.5417 -4279.3435 -309.0389 98.5451 16.2537 -49.4611 0 -1076.6321231 4.835E-9 2.151E-5 -15.1047238,6.9584217,8.1463021,-0.5335076,11.7867331,-0.0851111 C01 [X(C12H18Br2N2O1S1)] -0.1135389 0.2894835 0.7629112 @ 0.000001847 -0.000005739 0.000006691 -0.000003150 0.000006996 -0.000002212 -0.000061630 -0.000071343 -0.000023283 -0.000037452 -0.000000192 0.000007872 0.000018447 0.000017387 -0.000013657 -0.000007124 0.000012689 0.000004000 -0.000026564 -0.000013980 -0.000001446 -0.000002628 -0.000012226 -0.000001755 0.000020929 -0.000002964 0.000000666 0.000018362 -0.000004283 -0.000012900 0.000017486 0.000011627 0.000013373 -0.000063512 -0.000005837 0.000009530 0.000118280 0.000060294 -0.000035198 0.000055228 -0.000033016 -0.000040541 -0.000025326 0.000032428 0.000012090 0.000004540 0.000002809 0.000004911 -0.000004725 0.000007974 0.000014744 0.000012051 -0.000008302 -0.000003142 0.000005692 0.000007777 -0.000000454 0.000003803 0.000001657 -0.000001492 0.000002771 0.000001976 -0.000001590 -0.000002931 0.000003325 0.000009247 -0.000003209 0.000003335 0.000003460 -0.000004878 0.000004085 -0.000001090 -0.000001670 -0.000004682 0.000000655 -0.000002221 0.000000887 0.000004804 -0.000002862 0.000006573 -0.000004386 -0.000008423 0.000002699 -0.000002067 -0.000004493 -0.000001920 0.000007683 0.000006413 -0.000003443 -0.000002395 -0.000000490 -0.000015445 0.000007441 -0.000012490 -0.000005382 0.000008245 -0.000024039 -0.000018038 -0.000000193 0.000008381 0.000018645 0.000037054 0.000000291 0.000002900 0.000002068 0.000005293 0.000000728 -0.000006732 380.01419999999985 AuxInfo=1/0/N:7,8,9,10,12,11,13,16,17,18,15,14,2,1,5,6,4,3/CRV:8.3,9.3,10.3,11.3,12.3,16.2/rA:36BrBrSONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s5;s3s12;s4s6;s1s14;s15;s6;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s13;s13;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000218794 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18Br2N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.01419999999985 0 1 AuxInfo=1/0/N:7,8,9,10,12,11,13,16,17,18,15,14,2,1,5,6,4,3/CRV:8.3,9.3,10.3,11.3,12.3,16.2/rA:36BrBrSONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s5;s3s12;s4s6;s1s14;s15;s6;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s13;s13;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12345.inp" -scrdir="/scratch/" chk=000218794-Freq.chk nprocshared=4 mem=3GB #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 000218794 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 79 79 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000129 0.000024 0.095575 0.027737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.571823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.6973911018 226 506 226 71 71 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 36 36 36 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 0 0 0 0 0 0 0 0 0 0 0 0 380.01419999999985 AuxInfo=1/0/N:7,8,9,10,12,11,13,16,17,18,15,14,2,1,5,6,4,3/CRV:8.3,9.3,10.3,11.3,12.3,16.2/rA:36BrBrSONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s5;s3s12;s4s6;s1s14;s15;s6;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s13;s13;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.834020 0.000000 14.096468 17.251490 0.000000 3.118870 6.103492 11.628727 0.000000 9.935706 13.266133 4.187827 7.483780 0.000000 4.222744 4.214113 13.045431 2.365368 9.057167 0.000000 6.677597 9.398158 7.909714 3.818788 3.871674 5.186632 0.000000 7.533813 10.830325 6.651501 4.993749 2.490143 6.640153 1.544774 0.000000 5.141101 8.350307 9.210466 2.423041 5.061132 4.236246 1.546679 2.570991 0.000000 9.024705 11.935489 5.350962 6.341596 1.479903 7.721855 2.567818 1.541080 3.947694 0.000000 4.604218 6.908800 10.443512 1.492966 6.374005 2.735836 2.538594 3.922001 1.528210 5.106387 0.000000 11.362420 14.425537 2.864360 8.805408 1.477788 10.213728 5.064452 3.846283 6.389919 2.498563 7.602532 0.000000 12.278389 15.704921 1.896701 9.924497 2.469748 11.495559 6.316305 4.941693 7.506492 3.821632 8.825079 1.537181 0.000000 2.946443 4.728533 12.858733 1.374966 8.749682 1.357109 4.970956 6.265540 3.709752 7.534616 2.446881 10.023793 11.198092 0.000000 1.947959 4.239666 14.031827 2.409308 9.881602 2.428834 6.217038 7.393507 4.826595 8.750319 3.763056 11.213675 12.313232 1.426915 0.000000 2.917161 2.934803 15.284985 3.686003 11.160618 2.818397 7.409521 8.671196 6.101736 9.970303 4.886792 12.455106 13.602701 2.440457 1.404485 0.000000 4.729821 2.928593 14.338729 3.611569 10.390783 1.362385 6.519998 7.990907 5.598179 9.033518 4.096780 11.516307 12.820917 2.354516 2.782186 2.440884 0.000000 4.234480 1.955828 15.422775 4.148131 11.386923 2.415333 7.533668 8.930021 6.421288 10.091162 5.013623 12.588218 13.832897 2.773202 2.424214 1.416587 1.407055 0.000000 7.070073 9.364624 8.056667 4.130517 4.166136 5.191144 1.110003 2.181668 2.184883 2.793129 2.775034 5.205389 6.572000 5.146824 6.447078 7.557619 6.470564 7.560556 0.000000 7.074811 9.336191 7.953167 4.126827 4.163333 5.165695 1.109863 2.178089 2.184801 2.798678 2.763190 5.193283 6.477135 5.133423 6.438013 7.542230 6.441403 7.536379 1.777437 0.000000 7.438776 11.042809 6.721574 5.126854 2.705604 6.920230 2.189097 1.106937 2.818376 2.165469 4.228204 4.093731 4.950163 6.430119 7.462560 8.772527 8.269513 9.126738 3.101978 2.536266 0.000000 7.403407 11.045581 6.869868 5.103581 2.732462 6.919407 2.178954 1.110887 2.793363 2.178789 4.215110 4.135080 5.097386 6.416384 7.443379 8.760116 8.272917 9.124402 2.537658 3.093767 1.778480 0.000000 4.946305 8.608542 9.385938 2.633806 5.203423 4.643529 2.188548 2.821154 1.106837 4.251469 2.162081 6.583419 7.629027 3.945578 4.891715 6.213580 5.974308 6.671239 2.538001 3.102753 3.169292 2.587178 0.000000 4.956501 8.594876 9.285728 2.639438 5.188666 4.633081 2.188203 2.806654 1.106643 4.247210 2.161831 6.563483 7.534024 3.942483 4.891113 6.208156 5.961141 6.660367 3.102644 2.547338 2.600334 3.120367 1.778854 0.000000 9.334000 11.912784 5.388478 6.549427 2.102643 7.733425 2.816732 2.176188 4.252972 1.108373 5.243314 2.725763 4.051184 7.663614 8.926980 10.089917 9.003765 10.117639 3.146902 2.591167 2.503302 3.093328 4.799148 4.449323 0.000000 9.302021 11.874901 5.601358 6.510786 2.175484 7.692023 2.776301 2.182544 4.220841 1.120628 5.200834 2.811720 4.270957 7.624405 8.890441 10.053119 8.963364 10.079102 2.535707 3.096119 3.091445 2.551561 4.430638 4.769511 1.786609 0.000000 5.105698 6.794409 10.620959 2.122199 6.619557 2.675602 2.826928 4.270561 2.201488 5.286799 1.105969 7.762317 9.073582 2.719845 4.066859 5.039116 3.950234 4.983685 2.607172 3.143011 4.814517 4.465405 2.540199 3.102696 5.489278 5.142695 0.000000 5.107137 6.774345 10.536496 2.122909 6.611371 2.656095 2.831042 4.263528 2.200786 5.288031 1.105768 7.749897 8.996937 2.709995 4.059372 5.026692 3.929083 4.965654 3.168584 2.599238 4.459367 4.797242 3.102205 2.535141 5.190014 5.444910 1.790744 0.000000 9.799164 13.417900 4.514419 7.522316 1.030173 9.237037 4.127426 2.669049 5.136823 2.087934 6.525633 2.091557 2.731305 8.826688 9.885808 11.199194 10.584421 11.513097 4.357826 4.653232 2.945814 2.472293 5.058024 5.300207 2.975532 2.558182 6.734763 6.922123 0.000000 11.766742 14.629525 3.022252 9.138698 2.181007 10.436874 5.380736 4.298171 6.756859 2.895730 7.890151 1.120032 2.184689 10.317267 11.539374 12.749349 11.714348 12.823642 5.289509 5.588299 4.779689 4.454038 6.869292 7.093534 3.252529 2.761860 7.895061 8.097332 2.509003 0.000000 11.572183 14.319502 3.030328 8.895558 2.105261 10.136615 5.121649 4.098839 6.526650 2.663614 7.621024 1.106039 2.164072 10.051527 11.291829 12.483594 11.402785 12.528091 5.299962 5.011722 4.281746 4.641607 6.894139 6.666945 2.421105 3.017490 7.806502 7.610788 2.982582 1.784015 0.000000 12.245299 15.944492 2.477022 10.048386 2.749685 11.747524 6.578519 5.122986 7.651030 4.194268 9.038131 2.200521 1.104087 11.358486 12.410413 13.732828 13.090771 14.044326 6.804111 6.909631 5.160000 5.039372 7.615844 7.695182 4.667697 4.584556 9.266410 9.334928 2.580976 2.582093 3.098485 0.000000 12.130590 15.687669 2.426804 9.877039 2.735321 11.508258 6.398563 5.005330 7.497150 4.055098 8.839490 2.179516 1.101347 11.160063 12.232654 13.532648 12.835618 13.807577 6.827109 6.469970 4.772181 5.267055 7.695731 7.365930 4.130484 4.738214 9.215425 8.943111 3.110915 3.100564 2.485862 1.789758 0.000000 14.243709 17.273583 1.386765 11.721490 4.369124 13.075604 7.977633 6.780442 9.313911 5.431196 10.505810 3.018338 2.466135 12.930413 14.126170 15.361536 14.355403 15.462809 7.941899 8.130244 7.058770 6.868202 9.392071 9.541615 5.633478 5.415513 10.545798 10.684963 4.532725 2.654511 3.398028 2.704586 3.374443 0.000000 3.027948 3.056460 16.201874 4.577990 12.054833 3.911115 8.368349 9.566534 6.998627 10.913383 5.874569 13.382838 14.484770 3.438640 2.173364 1.092718 3.438369 2.190222 8.549114 8.536214 9.617626 9.602152 7.034908 7.030920 11.061757 11.026408 6.060969 6.049957 12.051559 13.696916 13.442278 14.576488 14.389484 16.292666 0.000000 5.822462 3.061804 14.561587 4.462589 10.742592 2.097973 6.908459 8.429730 6.190086 9.330668 4.661982 11.772476 13.136221 3.324699 3.875297 3.444865 1.093729 2.189113 6.758834 6.723529 8.773330 8.784184 6.643518 6.627316 9.223977 9.183044 4.376868 4.353254 11.001541 11.919037 11.587771 13.466767 13.186370 14.548350 4.363031 0.000000 C12H18Br2N2OS 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 0 0 0 0 0 0 0 0 0 0 0 0 380.01419999999985 AuxInfo=1/0/N:7,8,9,10,12,11,13,16,17,18,15,14,2,1,5,6,4,3/CRV:8.3,9.3,10.3,11.3,12.3,16.2/rA:36BrBrSONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s5;s3s12;s4s6;s1s14;s15;s6;s2s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s13;s13;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4762067 0.0413372 0.0381376 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= 10731 NPrTT= 51761 LenC2= 8187 LenP2D= 25464. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 226 RedAO= T EigKep= 1.37D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1076.35953183670 -1075.97750444224 0.382027394468 -1076.37501060823 -0.397506165993 -1076.46141594118 -0.086405332949 -1076.61300524587 -0.151589304695 -1076.62313515497 -0.010129909095 -1076.63158453261 -0.008449377638 -1076.63204587569 -0.000461343081 -1076.63211463229 -0.000068756600 -1076.63211923686 -0.000004604574 -1076.63212004944 -0.000000812575 -1076.63212018078 -0.000000131349 -1076.63212022159 -0.000000040809 -1076.63212022766 -0.000000006071 -1076.63212022792 -0.000000000253 -1076.63212022794 -0.000000000027 -1076.63212023 16 1.054519328069e+03 -4.883827726789e+03 1.567978887390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023088. IVT= 174934 IEndB= 174934 NGot= 402653184 MDV= 73478525 LenX= 73478525 LenY= 73427008 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652594 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859039. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 4.04D+02 1.17D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.74D+02 3.84D+00. 108 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.28D+00 1.80D-01. 108 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.29D-03 4.68D-03. 68 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.33D-07 4.74D-05. 9 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.67D-11 3.72D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.84D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 514 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.192 -20.004 203.374 -1.540 -2.368 110.668 427.203 -33.628 389.345 -3.169 -5.259 186.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2009.300S 2017-11-27T10:03:03.000+01:00 -88.07699 -18.81207 -14.02922 -13.98605 -10.02121 -9.98611 -9.98145 -9.96717 -9.95911 -9.95549 -9.92871 -9.92848 -9.92435 -9.90554 -9.90416 -9.89953 -7.67881 -5.70212 -5.69751 -5.68719 -1.00002 -0.89267 -0.82831 -0.79628 -0.78222 -0.74129 -0.72448 -0.72207 -0.70152 -0.67745 -0.63813 -0.61135 -0.59025 -0.57251 -0.54929 -0.54558 -0.52959 -0.49942 -0.48645 -0.45165 -0.44452 -0.44165 -0.42188 -0.41622 -0.41458 -0.40265 -0.39979 -0.39405 -0.38128 -0.36966 -0.36345 -0.35882 -0.34290 -0.33482 -0.32675 -0.32108 -0.31471 -0.31045 -0.30511 -0.30271 -0.30064 -0.28971 -0.28137 -0.27579 -0.27333 -0.26325 -0.25144 -0.24034 -0.21651 -0.20110 -0.17488 -0.08547 -0.07319 -0.06293 -0.04603 0.00255 0.01944 0.03065 0.03444 0.04165 0.04772 0.05081 0.05544 0.05720 0.06663 0.06886 0.08080 0.09036 0.09516 0.11309 0.11673 0.12227 0.13058 0.13165 0.13922 0.14315 0.15174 0.15882 0.16087 0.16954 0.17563 0.17733 0.18304 0.18842 0.19553 0.19880 0.20009 0.21487 0.21977 0.22344 0.23093 0.23478 0.24027 0.25214 0.25602 0.26373 0.27707 0.27827 0.28755 0.28872 0.29479 0.29844 0.30477 0.31460 0.32235 0.32590 0.33481 0.34842 0.35173 0.35261 0.36223 0.36349 0.37005 0.37506 0.38681 0.39694 0.40244 0.40767 0.41699 0.43334 0.43827 0.44226 0.44773 0.44981 0.46294 0.46782 0.47033 0.47114 0.47915 0.49401 0.50153 0.50344 0.52841 0.54016 0.54737 0.56239 0.57671 0.58327 0.60165 0.60733 0.62483 0.65658 0.68539 0.72281 0.73144 0.75127 0.78145 0.79070 0.82037 0.82366 0.84210 0.88309 0.88934 0.90241 0.91110 0.92429 0.93701 0.93990 0.96058 0.97091 0.97967 0.99000 0.99810 1.01060 1.02674 1.04954 1.05679 1.09816 1.10228 1.11548 1.14032 1.14796 1.15419 1.15835 1.17946 1.20732 1.22262 1.24564 1.27546 1.32700 1.41596 1.46448 1.56122 1.78223 5.11821 5.15045 5.15333 7.17043 7.33074 8.05665 22.26647 22.44747 22.47839 22.51992 22.54591 22.55770 22.59982 22.60668 22.61794 22.65804 22.66976 22.70841 31.49940 31.50679 41.54526 191.55514 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 25 26 27 28 29 30 31 32 33 34 35 36 Br Br S O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.048291 0.026813 -0.028834 -0.244303 -0.285116 -0.049620 -0.361350 -0.390987 -0.391663 -0.374508 -0.284210 -0.288254 -0.705711 0.268239 -0.324178 -0.032847 -0.306783 -0.162082 0.190952 0.192515 0.222235 0.184257 0.214734 0.217623 0.212812 0.179191 0.226322 0.227889 0.242003 0.183999 0.229308 0.246976 0.283027 0.090572 0.279656 0.263032 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 15 16 17 18 Br Br S O N N C C C C C C C C C C C C 0.048291 0.026813 0.061738 -0.244303 -0.043113 -0.049620 0.022116 0.015505 0.040694 0.017496 0.170001 0.125054 -0.175707 0.268239 -0.324178 0.246809 -0.043752 -0.162082 0.00000 1.09274994e-01 -2.66008193e-01 7.72022217e-01 3.02192247e+02 -2.00043892e+01 2.03373533e+02 -1.54049970e+00 -2.36830421e+00 1.10667555e+02 -2.6026 -1.4815 -0.0017 0.0006 0.0015 3.5340 12.4860 17.1421 30.5200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 12.4042 17.1231 30.3882 40.6621 53.5665 66.1322 84.2775 94.5925 101.3521 110.9822 121.6205 134.3202 139.5122 141.4808 164.0946 168.2655 199.4662 213.7889 239.1820 281.1224 300.9952 337.9149 352.6476 374.1182 449.1508 463.9435 469.2927 542.2696 548.0874 620.3356 671.0093 685.1715 689.7463 734.4799 738.8195 747.7778 772.5450 824.6697 837.5719 844.9994 891.5698 906.3769 937.7023 957.1296 994.8052 999.1169 1012.9869 1042.9212 1061.1532 1071.8107 1082.7053 1089.5344 1108.9034 1126.3695 1143.2604 1153.8323 1204.1470 1218.5232 1233.5005 1238.2051 1259.1832 1265.7195 1270.5289 1279.2281 1287.6489 1291.6533 1298.7993 1317.6200 1334.6806 1348.2440 1357.4128 1369.2820 1389.5298 1423.0338 1448.3162 1454.5283 1466.6477 1469.1146 1474.6960 1481.7960 1488.6664 1496.3650 1514.3481 1549.2985 2435.3463 2847.3492 2858.7002 2958.2388 2965.0741 2993.3170 2998.0371 3001.2729 3004.3840 3024.8777 3035.9188 3039.8936 3050.7342 3077.5014 3114.2057 3162.4933 3183.1515 3426.9830 7.3090 11.1295 4.1556 2.1406 6.2661 4.4675 1.6907 12.1079 4.4362 3.5219 2.3893 3.1358 6.9236 3.9681 2.9655 2.9126 1.9828 1.7064 7.6561 6.5454 7.1708 9.5303 4.8181 5.3996 4.7345 3.8414 3.9517 5.0682 3.6898 8.8715 1.5547 5.7473 2.6764 8.0729 1.0690 1.2319 1.1114 7.4700 1.1584 1.1965 1.4292 1.3625 8.6102 1.2426 7.7368 2.9856 4.1706 2.3746 2.9000 2.0636 2.2948 2.3003 3.0733 1.3006 3.9097 1.2733 1.4347 1.8775 1.2940 1.2497 1.2877 3.5039 1.1407 1.1192 1.1079 1.1088 1.3201 3.5102 1.4417 2.2982 1.6613 1.6340 1.4569 2.4661 1.1363 1.1531 1.0889 1.0682 1.0957 1.0922 1.0967 1.0894 8.8366 7.3444 1.0382 1.0715 1.0714 1.0604 1.0637 1.0605 1.0830 1.0589 1.0967 1.0713 1.0770 1.1014 1.1041 1.1076 1.1043 1.0933 1.0937 1.0739 0.0007 0.0019 0.0023 0.0021 0.0106 0.0115 0.0071 0.0638 0.0268 0.0256 0.0208 0.0333 0.0794 0.0468 0.0470 0.0486 0.0465 0.0460 0.2581 0.3048 0.3828 0.6412 0.3530 0.4453 0.5627 0.4872 0.5128 0.8781 0.6531 2.0114 0.4124 1.5897 0.7502 2.5659 0.3438 0.4058 0.3908 2.9932 0.4788 0.5034 0.6693 0.6595 4.4606 0.6707 4.5112 1.7560 2.5215 1.5217 1.9240 1.3967 1.5849 1.6089 2.2266 0.9722 3.0108 0.9988 1.2256 1.6425 1.1600 1.1288 1.2030 3.3074 1.0849 1.0790 1.0823 1.0899 1.3120 3.5906 1.5131 2.4614 1.8035 1.8051 1.6574 2.9423 1.4043 1.4373 1.3801 1.3584 1.4039 1.4129 1.4320 1.4372 11.9395 10.3867 3.6280 5.1181 5.1587 5.4675 5.5100 5.5982 5.7353 5.6197 5.8326 5.7752 5.8483 5.9968 6.0545 6.1808 6.3103 6.4422 6.5292 7.4310 0.2999 0.1612 1.2775 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