Gaussian 09 GINC-KIMIK2068 CBGUSER 000263640 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.9883999999999 0 1 AuxInfo=1/0/N:8,9,5,4,6,10,7,11,1,3,2/CRV:8.3,10.1/rA:20BrOO1CCCCCCCC3HHHHHHHHH/rB:;;;;s4;s2s4;s4s5;s5s6;s1s5s7;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5455.inp" -scrdir="/scratch/" chk=000263640.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 000263640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 7 11 11 6 7 8 12 8 9 10 13 9 11 14 10 15 16 17 18 19 20 1.9637 1.458 1.4056 1.1958 1.5657 1.5701 1.5413 1.093 1.5549 1.5581 1.5539 1.0975 1.5576 1.5232 1.1017 1.5568 1.0983 1.1001 1.0983 1.1012 1.1023 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 7 7 8 8 8 8 9 9 10 4 4 4 9 9 11 2 2 2 4 4 10 4 4 4 5 5 16 5 5 5 6 6 18 1 1 1 5 5 7 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 8 12 8 12 12 9 10 13 10 13 13 9 11 14 11 14 14 4 10 15 10 15 15 5 16 17 16 17 17 6 18 19 18 19 19 5 7 20 7 20 20 3 6 6 109.5855 98.6817 104.2734 115.6349 103.481 115.5261 116.8939 101.1482 101.7678 116.2327 107.4274 114.1163 114.5748 103.0557 103.4844 114.5853 109.2143 113.312 112.3544 105.4141 107.7714 105.074 103.1329 117.6417 116.9871 94.7759 113.8701 113.6608 113.9919 113.6022 106.8873 103.2423 112.8124 110.8511 112.8762 110.9632 106.2111 111.0585 111.3778 106.2436 103.4324 113.435 111.4215 119.0544 108.5022 132.4418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 4 4 4 11 11 11 14 14 14 4 4 9 9 14 14 2 2 2 4 4 4 15 15 15 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 4 10 15 3 6 9 11 14 9 11 14 9 11 14 2 10 15 2 10 15 2 10 15 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 17 6 18 19 6 18 19 6 18 19 1 7 20 1 7 20 1 7 20 5 18 19 5 18 19 5 18 19 2 3 2 3 2 3 1 5 20 1 5 20 1 5 20 23.8395 -85.7858 148.7753 179.1676 -0.435 -79.1515 34.6155 157.2868 27.239 141.006 -96.3227 157.0149 -89.2181 33.4532 -35.7813 77.1382 -152.4557 -142.8237 -29.9041 100.502 88.1299 -158.9506 -28.5445 -50.8596 -169.7516 67.5167 51.9172 -66.9748 170.2936 -179.8791 61.2289 -61.5027 55.5749 174.3687 -62.8489 -55.0877 63.7061 -173.5115 179.7257 -61.4805 61.3019 -40.5026 -162.659 78.3745 65.7415 -56.415 -175.3815 -166.0813 71.7622 -47.2043 -81.4347 38.1393 158.9886 172.7585 -67.6675 53.1818 44.8464 164.4204 -74.7303 8.2272 130.3408 -110.5721 -101.3032 20.8104 139.8975 132.628 -105.2584 13.8286 -22.9954 157.4753 86.2476 -93.2816 -147.1355 33.3352 -134.6288 106.0167 -16.1875 114.1858 -5.1688 -127.3729 -16.6147 -135.9693 101.8266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3433 LenP2D= 12781. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 1.89D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00578 0.01022 0.01387 0.01489 0.02435 0.02602 0.02970 0.03467 0.03747 0.03991 0.04279 0.04527 0.04840 0.05034 0.05287 0.05511 0.05570 0.05821 0.05997 0.06613 0.06735 0.07139 0.07381 0.07685 0.07892 0.09029 0.09831 0.10905 0.11621 0.12493 0.15318 0.18507 0.19000 0.22829 0.23805 0.24118 0.24750 0.25286 0.26130 0.26852 0.27703 0.28317 0.32809 0.33427 0.33507 0.33579 0.33647 0.33858 0.33887 0.33956 0.34453 0.34812 0.40786 0.96273 RFO step: Lambda=-3.14957571D-06. 1 2 0.00091944 0.00000075 0.00000632 0.00000628 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.85631 2.82288 2.69961 2.33953 2.95124 2.95964 2.92305 2.07686 2.93869 2.95693 2.92642 2.07734 2.99286 2.89337 2.07636 2.95717 2.07332 2.08354 2.08511 2.08636 2.08593 2.07913 1.88521 1.71309 1.83022 2.01036 1.81392 1.99279 2.06084 1.76564 1.77688 2.04519 1.86704 1.98993 1.99178 1.78592 1.82364 2.02192 1.93082 1.96561 1.92696 1.85181 1.92022 1.86160 1.79717 2.03434 1.99335 1.65663 1.98019 1.97011 1.97484 1.96907 1.90482 1.80253 1.98070 1.91269 1.96606 1.92147 1.87975 1.93940 1.93752 1.80856 1.80732 2.01479 1.96004 2.12674 1.88452 2.27168 0.41165 -1.52079 2.59159 3.13309 0.01338 -1.38042 0.63366 2.75756 0.48422 2.49830 -1.66098 2.77973 -1.48938 0.63452 -0.63854 1.37913 -2.70763 -2.51667 -0.49901 1.69742 1.49742 -2.76810 -0.57167 -0.89837 -2.95559 1.14908 0.89116 -1.16606 2.93861 3.11876 1.06154 -1.11698 0.96582 3.02738 -1.08247 -0.95748 1.10408 -3.00578 3.14027 -1.08136 1.09197 -0.69793 -2.83193 1.34931 1.15489 -0.97910 -3.08105 -2.90930 1.23989 -0.86206 -1.40345 0.67770 2.82719 3.03490 -1.16713 0.98236 0.81701 2.89816 -1.23554 0.13273 2.27649 -1.90833 -1.80190 0.34186 2.44023 2.31553 -1.82389 0.27448 -0.43139 2.73452 1.47872 -1.63855 -2.61672 0.54919 -2.34297 1.85777 -0.32740 1.97223 -0.11021 -2.29538 -0.25039 -2.33283 1.76518 0.00056 0.00043 -0.00044 -0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00014 0.00003 -0.00014 -0.00003 0.00016 -0.00017 -0.00004 -0.00025 -0.00007 -0.00010 -0.00001 -0.00002 -0.00004 -0.00007 0.00005 -0.00007 0.00007 -0.00002 -0.00003 0.00008 -0.00003 -0.00001 0.00006 -0.00002 -0.00005 -0.00002 0.00005 -0.00004 0.00011 -0.00005 -0.00002 0.00002 -0.00002 -0.00014 -0.00003 0.00004 0.00008 0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00002 -0.00006 -0.00004 0.00002 -0.00001 0.00006 0.00001 0.00003 -0.00004 0.00005 0.00004 0.00001 -0.00002 -0.00005 0.00004 0.00004 0.00007 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00009 0.00000 -0.00005 0.00005 0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00009 -0.00006 -0.00005 -0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 0.00008 0.00005 0.00005 -0.00001 -0.00005 -0.00004 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00009 0.00000 -0.00003 -0.00008 0.00001 0.00001 -0.00004 0.00004 0.00006 0.00004 0.00009 -0.00004 -0.00006 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00004 -0.00006 -0.00006 -0.00011 0.00007 0.00007 0.00002 -0.00002 -0.00003 -0.00007 0.00013 -0.00001 -0.00024 -0.00028 0.00015 -0.00006 0.00007 -0.00006 -0.00010 0.00013 -0.00003 -0.00002 -0.00013 -0.00027 -0.00002 -0.00007 0.00000 -0.00006 -0.00008 -0.00009 -0.00002 0.00000 0.00035 0.00008 0.00004 0.00002 -0.00008 0.00002 -0.00007 -0.00008 -0.00021 -0.00009 0.00025 -0.00003 0.00015 -0.00007 0.00015 0.00002 -0.00007 -0.00002 -0.00001 -0.00024 0.00001 -0.00012 -0.00006 0.00010 0.00029 0.00002 0.00015 0.00006 0.00002 -0.00008 -0.00013 0.00008 -0.00011 0.00020 0.00000 -0.00007 -0.00010 0.00001 0.00000 0.00008 0.00009 -0.00020 0.00002 -0.00002 -0.00013 0.00027 0.00009 0.00028 0.00000 -0.00003 -0.00030 -0.00018 -0.00022 -0.00011 -0.00022 -0.00026 -0.00016 -0.00026 -0.00031 -0.00020 0.00022 0.00011 0.00050 0.00017 0.00006 0.00045 0.00030 0.00019 0.00058 0.00007 -0.00001 0.00001 0.00015 0.00007 0.00008 0.00006 -0.00002 0.00000 0.00002 0.00020 -0.00003 -0.00017 0.00002 -0.00022 -0.00014 0.00005 -0.00019 -0.00019 -0.00019 -0.00014 -0.00037 -0.00037 -0.00032 0.00000 0.00000 0.00005 0.00015 0.00021 0.00017 0.00024 0.00030 0.00026 -0.00003 0.00004 0.00000 0.00023 0.00015 -0.00002 0.00012 0.00004 -0.00013 0.00019 0.00012 -0.00005 0.00039 0.00010 0.00036 0.00007 0.00028 -0.00001 -0.00039 -0.00046 -0.00028 -0.00009 -0.00016 0.00003 -0.00034 -0.00041 -0.00023 0.00419 0.00169 -0.00102 -0.00027 -0.00013 0.00029 -0.00010 0.00002 0.00076 0.00002 -0.00092 -0.00009 0.00114 -0.00102 -0.00011 -0.00149 -0.00024 -0.00031 0.00000 -0.00006 -0.00012 -0.00025 0.00004 -0.00030 -0.00046 0.00009 0.00031 0.00028 0.00002 -0.00090 0.00152 0.00010 -0.00076 -0.00066 0.00066 -0.00005 0.00049 -0.00009 0.00034 -0.00084 0.00024 -0.00084 -0.00057 -0.00090 0.00052 0.00076 0.00089 -0.00012 -0.00015 -0.00017 0.00026 -0.00006 0.00020 -0.00032 -0.00007 -0.00084 0.00053 0.00010 0.00054 -0.00042 -0.00077 -0.00150 0.00029 0.00123 0.00114 0.00015 0.00010 -0.00023 0.00108 0.00116 0.00100 0.00020 -0.00095 -0.00001 0.00052 0.00112 0.00011 0.00064 0.00124 -0.00020 0.00034 0.00094 -0.00056 -0.00131 0.00073 -0.00005 -0.00080 0.00125 -0.00051 -0.00126 0.00078 -0.00109 -0.00127 -0.00127 -0.00146 -0.00164 -0.00165 -0.00080 -0.00098 -0.00099 0.00157 0.00143 0.00185 0.00221 0.00206 0.00248 0.00011 -0.00003 0.00039 -0.00123 -0.00163 -0.00167 -0.00015 -0.00055 -0.00058 -0.00035 -0.00075 -0.00078 -0.00152 -0.00246 -0.00009 -0.00088 -0.00182 0.00055 0.00010 -0.00084 0.00153 0.00085 0.00085 0.00195 0.00019 0.00018 0.00129 0.00024 0.00023 0.00134 0.00025 -0.00104 0.00057 -0.00071 -0.00009 -0.00137 0.00029 0.00099 -0.00137 0.00123 0.00193 -0.00043 -0.00068 0.00002 -0.00234 0.00432 0.00167 -0.00125 -0.00056 0.00002 0.00022 -0.00003 -0.00004 0.00066 0.00015 -0.00094 -0.00011 0.00101 -0.00128 -0.00013 -0.00156 -0.00024 -0.00038 -0.00009 -0.00015 -0.00015 -0.00025 0.00040 -0.00022 -0.00042 0.00011 0.00023 0.00030 -0.00005 -0.00098 0.00131 0.00001 -0.00051 -0.00068 0.00081 -0.00011 0.00064 -0.00008 0.00027 -0.00086 0.00023 -0.00109 -0.00057 -0.00102 0.00045 0.00085 0.00118 -0.00009 0.00000 -0.00012 0.00027 -0.00014 0.00006 -0.00025 -0.00017 -0.00064 0.00054 0.00003 0.00044 -0.00040 -0.00076 -0.00143 0.00038 0.00102 0.00115 0.00009 -0.00005 -0.00001 0.00118 0.00145 0.00101 0.00016 -0.00125 -0.00019 0.00030 0.00101 -0.00011 0.00038 0.00109 -0.00046 0.00003 0.00074 -0.00034 -0.00120 0.00123 0.00012 -0.00074 0.00169 -0.00021 -0.00107 0.00136 -0.00102 -0.00128 -0.00127 -0.00131 -0.00157 -0.00156 -0.00074 -0.00100 -0.00099 0.00159 0.00163 0.00181 0.00204 0.00208 0.00227 -0.00002 0.00002 0.00020 -0.00143 -0.00182 -0.00181 -0.00052 -0.00091 -0.00090 -0.00035 -0.00075 -0.00073 -0.00137 -0.00225 0.00008 -0.00064 -0.00152 0.00081 0.00007 -0.00081 0.00153 0.00108 0.00100 0.00194 0.00030 0.00022 0.00116 0.00043 0.00035 0.00128 0.00063 -0.00094 0.00092 -0.00065 0.00018 -0.00139 -0.00010 0.00053 -0.00165 0.00114 0.00178 -0.00041 -0.00103 -0.00039 -0.00258 3.86064 2.82455 2.69836 2.33897 2.95126 2.95986 2.92302 2.07682 2.93935 2.95708 2.92547 2.07723 2.99387 2.89209 2.07623 2.95561 2.07308 2.08316 2.08503 2.08621 2.08578 2.07887 1.88561 1.71286 1.82980 2.01047 1.81415 1.99310 2.06079 1.76466 1.77819 2.04520 1.86654 1.98924 1.99259 1.78581 1.82429 2.02185 1.93109 1.96475 1.92718 1.85072 1.91965 1.86058 1.79762 2.03520 1.99453 1.65653 1.98019 1.96999 1.97511 1.96892 1.90488 1.80228 1.98052 1.91205 1.96660 1.92150 1.88019 1.93899 1.93676 1.80714 1.80770 2.01581 1.96119 2.12683 1.88447 2.27167 0.41283 -1.51934 2.59260 3.13325 0.01212 -1.38061 0.63396 2.75857 0.48411 2.49868 -1.65990 2.77926 -1.48935 0.63526 -0.63887 1.37793 -2.70639 -2.51655 -0.49975 1.69911 1.49721 -2.76917 -0.57031 -0.89938 -2.95687 1.14781 0.88985 -1.16764 2.93705 3.11802 1.06054 -1.11797 0.96741 3.02901 -1.08066 -0.95544 1.10616 -3.00351 3.14024 -1.08134 1.09218 -0.69936 -2.83375 1.34750 1.15438 -0.98002 -3.08195 -2.90966 1.23914 -0.86279 -1.40482 0.67545 2.82727 3.03426 -1.16865 0.98317 0.81709 2.89736 -1.23401 0.13380 2.27748 -1.90639 -1.80160 0.34208 2.44139 2.31596 -1.82355 0.27576 -0.43077 2.73358 1.47965 -1.63919 -2.61654 0.54780 -2.34308 1.85830 -0.32905 1.97337 -0.10843 -2.29578 -0.25142 -2.33323 1.76261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000623 0.000100 0.005000 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.274740e-06 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 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 7 11 11 6 7 8 12 8 9 10 13 9 11 14 10 15 16 17 18 19 20 2.0407 1.4938 1.4286 1.238 1.5617 1.5662 1.5468 1.099 1.5551 1.5647 1.5486 1.0993 1.5838 1.5311 1.0988 1.5649 1.0972 1.1026 1.1034 1.1041 1.1038 1.1002 -DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 6 6 6 7 7 8 8 8 8 9 9 10 4 4 4 9 9 11 2 2 2 4 4 10 4 4 4 5 5 16 5 5 5 6 6 18 1 1 1 5 5 7 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-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 11 11 11 7 7 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 4 4 4 11 11 11 14 14 14 4 4 9 9 14 14 2 2 2 4 4 4 15 15 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 4 10 15 3 6 9 11 14 9 11 14 9 11 14 2 10 15 2 10 15 2 10 15 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 17 6 18 19 6 18 19 6 18 19 1 7 20 1 7 20 1 7 20 5 18 19 5 18 19 5 18 19 2 3 2 3 2 3 1 5 20 1 5 20 1 5 23.5857 -87.135 148.4872 179.5126 0.7664 -79.0923 36.3059 157.9966 27.7438 143.142 -95.1673 159.2665 -85.3353 36.3554 -36.5855 79.0182 -155.1357 -144.1948 -28.591 97.2551 85.7958 -158.6004 -32.7543 -51.4726 -169.3429 65.8373 51.0599 -66.8104 168.3699 178.6921 60.8218 -63.998 55.3374 173.4562 -62.0212 -54.8597 63.2591 -172.2182 179.924 -61.9572 62.5654 -39.9886 -162.2576 77.3097 66.1706 -56.0984 -176.5311 -166.6908 71.0402 -49.3924 -80.4117 38.8295 161.986 173.8872 -66.8715 56.2849 46.8113 166.0525 -70.7911 7.6047 130.433 -109.3391 -103.2414 19.587 139.8148 132.6703 -104.5014 15.7265 -24.7171 156.6764 84.7246 -93.882 -149.927 31.4665 -134.2426 106.4424 -18.7585 113.0006 -6.3145 -131.5153 -14.3465 -133.6616 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 207.9883999999999 AuxInfo=1/0/N:8,9,5,4,6,10,7,11,1,3,2/CRV:8.3,10.1/rA:20BrOO1CCCCCCCC3HHHHHHHHH/rB:;;;;s4;s2s4;s4s5;s5s6;s1s5s7;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.027902 0.000000 5.991623 2.244659 0.000000 3.858240 2.409933 3.583852 0.000000 2.909250 3.309519 4.383200 2.278711 0.000000 4.721761 2.377994 2.491714 1.565739 2.442482 0.000000 2.916925 1.457995 3.460848 1.570077 2.441779 2.378830 0.000000 3.388748 3.598263 4.783380 1.541334 1.554908 2.453010 2.443189 0.000000 4.290136 3.137409 3.342512 2.445309 1.558107 1.557611 2.909828 2.404638 0.000000 1.963697 2.436177 4.120558 2.449390 1.553937 2.883695 1.556801 2.412057 2.508525 0.000000 4.947004 1.405636 1.195842 2.425680 3.325731 1.523202 2.339987 3.627514 2.511559 3.073106 0.000000 4.616584 2.959084 4.007636 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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 -18.80518 -18.76761 -10.03076 -9.98190 -9.97017 -9.94057 -9.93752 -9.93680 -9.92850 -9.91818 -1.03384 -0.96794 -0.83445 -0.76760 -0.70579 -0.68858 -0.65946 -0.60228 -0.54451 -0.52789 -0.51072 -0.49397 -0.46877 -0.43332 -0.41398 -0.40277 -0.39587 -0.38064 -0.36766 -0.35392 -0.34366 -0.33864 -0.32088 -0.31433 -0.30852 -0.30556 -0.26713 -0.25172 -0.24653 -0.23305 -0.05309 -0.04637 0.02363 0.03397 0.04020 0.05966 0.07260 0.08970 0.09801 0.09914 0.11119 0.11274 0.11519 0.11997 0.14228 0.15182 0.16189 0.17455 0.18320 0.19247 0.19607 0.20195 0.22420 0.23649 0.25116 0.27170 0.28152 0.29015 0.30328 0.32034 0.33453 0.34325 0.34988 0.36717 0.37045 0.38929 0.39483 0.40417 0.41269 0.41807 0.42363 0.43549 0.44509 0.45130 0.45987 0.47409 0.49321 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21269 0.76855 0.99220 1.31457 1.35705 0.20937 0.50322 0.53757 0.02086 0.02989 0.02871 1.13242 0.85921 0.95696 0.88182 1.01422 1.17052 1.23614 0.18485 0.33165 0.42659 1.13246 0.85919 0.97838 0.82173 1.08721 1.30445 1.01785 0.21063 0.41703 0.32665 1.17435 0.81408 0.72679 0.58820 0.85570 0.83721 0.92076 0.05725 0.03236 0.22372 1.17438 0.81407 0.72760 0.57392 0.88536 0.83633 0.88117 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:8,9,5,4,6,10,7,11,1,3,2/CRV:8.3,10.1/rA:20BrOO1CCCCCCCC3HHHHHHHHH/rB:;;;;s4;s2s4;s4s5;s5s6;s1s5s7;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.149036 0.000000 6.201120 2.332438 0.000000 3.904200 2.445821 3.634365 0.000000 2.973175 3.373721 4.488120 2.285462 0.000000 4.798729 2.394803 2.514325 1.561728 2.468799 0.000000 2.983822 1.493805 3.547241 1.566176 2.445944 2.363392 0.000000 3.427283 3.653024 4.849590 1.546810 1.555090 2.463933 2.451926 0.000000 4.363497 3.173876 3.408735 2.450158 1.564740 1.583754 2.896939 2.410182 0.000000 2.040673 2.506159 4.257249 2.449874 1.548593 2.896892 1.564866 2.408734 2.502266 0.000000 5.083852 1.428571 1.238026 2.445328 3.396348 1.531104 2.364783 3.669085 2.561466 3.148853 0.000000 4.643395 2.960049 4.017073 1.099027 3.342658 2.260013 2.251837 2.280508 3.444777 3.432635 2.960873 0.000000 3.079916 4.377956 5.423361 3.337780 1.099281 3.470057 3.445939 2.277828 2.248748 2.235600 4.404736 4.353253 0.000000 5.820221 3.297771 2.766194 2.267715 3.322416 1.098763 3.368191 3.069357 2.248161 3.968068 2.173646 2.583648 4.221472 0.000000 2.912044 2.091658 4.328509 2.278876 3.316808 3.361000 1.097154 3.080550 3.973588 2.249606 3.232407 2.568620 4.216356 4.280147 0.000000 2.991433 4.193016 5.725721 2.228449 2.232057 3.463639 2.775856 1.102559 3.424571 2.693988 4.503221 2.696627 2.693595 4.095567 3.037557 0.000000 4.425166 4.493694 5.288195 2.221982 2.228610 2.775431 3.450683 1.103393 2.674271 3.417088 4.213878 2.706430 2.692622 3.006507 4.108210 1.797442 0.000000 4.650988 3.229063 3.185343 3.296778 2.245945 2.252507 3.326040 3.407725 1.104054 2.753532 2.614210 4.298495 2.717662 2.914897 4.401899 4.341368 3.762793 0.000000 5.158718 4.211213 4.106264 3.118207 2.196588 2.219871 3.885992 2.776929 1.103826 3.470947 3.414587 3.979935 2.530860 2.402125 4.932885 3.814806 2.590842 1.782832 0.000000 2.536235 2.553338 4.099354 3.297295 2.252194 3.336324 2.228465 3.413719 2.777887 1.100227 3.204730 4.285338 2.727786 4.413599 2.889154 3.782243 4.342846 2.571555 3.792513 0.000000 1.8119815 0.4997469 0.4482178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3430 LenP2D= 12755. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 1.90D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -473.294360430055 -473.260688605865 0.033671824190 -473.427534375408 -0.166845769544 -473.417516746210 0.010017629199 -473.474815924220 -0.057299178010 -473.487005302888 -0.012189378669 -473.487223578000 -0.000218275112 -473.487264756002 -0.000041178002 -473.487266155668 -0.000001399666 -473.487266220487 -0.000000064818 -473.487266224780 -0.000000004294 -473.487266225007 -0.000000000227 -473.487266225028 -0.000000000021 -473.487266225024 0.000000000005 -473.487266225 14 4.628210906586e+02 -2.349170429545e+03 7.879017749468e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 402653184 MDV= 367424819 LenX= 367424819 LenY= 367407737 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.17636869e-01 -1.54661388e+00 4.81579206e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019988252 0.008132236 0.000993075 0.002901142 0.015800267 0.000688400 0.067380092 0.003797590 -0.025909496 -0.005574245 -0.002842368 -0.001600083 -0.002129517 -0.003428664 0.001956467 0.002016203 0.001289916 0.009859073 -0.000279402 -0.003468548 0.003984382 -0.002700570 -0.000507142 0.000207587 -0.004309486 -0.004325202 -0.007893521 0.010026239 -0.007790169 -0.006291367 -0.041549836 -0.008649402 0.021823702 0.002475078 0.001996144 0.003293969 -0.000842484 0.000950744 -0.001829027 0.000636014 0.002935689 -0.001783389 -0.005767821 -0.003505315 -0.000533029 -0.001542679 0.003358222 -0.000335067 0.002888248 -0.003717780 -0.001396731 0.001026107 0.001877636 -0.001751822 -0.001750169 -0.001378518 0.001540993 -0.002914663 -0.000525337 0.004975882 0.067380092 0.012178906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -473.494321355042 -473.495069180191 -0.000747825148 -473.494980488269 0.000088691921 -473.495087422016 -0.000106933746 -473.495090216853 -0.000002794837 -473.495090629322 -0.000000412470 -473.495090689702 -0.000000060379 -473.495090690926 -0.000000001224 -473.495090691034 -0.000000000109 -473.495090691042 -0.000000000008 -473.495090691 10 4.624057371675e+02 -2.334815796856e+03 7.809585289456e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 402653184 MDV= 367424819 LenX= 367424819 LenY= 367407737 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= 8385 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 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 -18.813632 -18.772334 -10.036212 -9.986379 -9.976725 -9.944024 -9.941230 -9.940736 -9.933543 -9.922681 -1.014808 -0.952782 -0.834380 -0.757799 -0.704032 -0.692041 -0.660302 -0.601986 -0.543905 -0.526758 -0.512261 -0.495121 -0.466251 -0.437037 -0.410670 -0.396427 -0.394544 -0.378285 -0.364862 -0.355257 -0.346018 -0.340240 -0.321571 -0.314144 -0.310963 -0.306169 -0.267770 -0.252744 -0.250100 -0.233530 -0.072099 -0.060100 0.021917 0.030762 0.038894 0.054259 0.068878 0.088228 0.092037 0.098424 0.104345 0.108521 0.111483 0.115926 0.139586 0.149283 0.157076 0.166934 0.177360 0.186190 0.191713 0.197920 0.218267 0.231020 0.244092 0.269658 0.279299 0.287899 0.292783 0.319484 0.329211 0.339171 0.345765 0.360706 0.366105 0.386894 0.395136 0.398299 0.406291 0.414349 0.417608 0.433773 0.440162 0.447482 0.457599 0.471879 0.488954 0.495793 0.511551 0.527858 0.542992 0.612069 0.659152 0.717692 0.745043 0.781811 0.800930 0.846457 0.889907 0.898176 0.918428 0.966656 0.999095 1.015836 1.018640 1.025922 1.068289 1.134287 1.146235 1.173487 1.190265 1.212345 1.239005 1.326510 1.359550 1.420086 1.659417 1.750235 6.728013 22.376100 22.457338 22.551964 22.559247 22.602452 22.606193 22.636491 22.641770 41.499080 41.538318 29.115627 29.116836 15.956158 15.958525 15.958657 15.956667 15.957157 15.958035 15.957601 15.956717 2.442657 2.699777 1.390085 0.907249 1.318596 1.514116 1.462127 1.616192 1.404142 1.427106 1.465341 1.084677 1.271313 1.254796 1.490717 1.535640 1.707229 1.341611 1.341072 1.540413 1.333275 1.268015 1.337546 1.587561 2.019571 1.284893 1.915911 0.784035 1.197291 2.367936 1.438329 2.267624 1.109794 0.672301 0.454317 0.837340 1.303527 1.412424 1.493586 1.251415 1.586850 1.365828 1.204710 1.213459 1.527406 1.387376 1.671598 1.494641 1.418835 1.569764 1.423736 1.594365 1.735443 1.535183 1.486059 1.322814 1.642201 1.322525 1.837780 1.347552 1.916755 1.519424 1.482503 1.511209 2.227823 1.766424 1.776723 2.621982 2.210748 1.940402 1.980008 1.581125 2.622362 1.720819 1.545469 1.510446 2.255492 1.637487 2.052888 1.793696 2.107865 1.551656 1.965612 2.630741 2.329444 2.439301 2.617707 2.781293 2.751362 2.934578 2.797510 3.060075 3.066330 3.114168 3.104245 3.035516 3.048134 2.835679 2.848558 2.748744 2.847926 2.791231 2.873099 2.830397 2.929026 2.968698 5.067214 5.301054 3.182643 57.410802 57.410093 57.413270 57.416341 57.407944 57.387562 57.368348 57.367804 105.847818 105.840877 4.624057371675D+02 PT563.900S Tue Mar 6 11:40:08 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O C C C C C C C C H H H H H H H H H 0.025311 -0.194385 -0.155569 -0.230431 -0.126615 -0.294256 -0.111505 -0.476887 -0.519172 -0.545496 0.136147 0.285271 0.287689 0.289629 0.303606 0.257881 0.238892 0.246163 0.255474 0.328256 0.00000 -9.94402 -9.94123 -9.94074 -9.93354 -9.92268 -1.01481 -0.95278 -0.83438 -0.75780 -0.70403 -0.69204 -0.66030 -0.60199 -0.54390 -0.52676 -0.51226 -0.49512 -0.46625 -0.43704 -0.41067 -0.39643 -0.39454 -0.37829 -0.36486 -0.35526 -0.34602 -0.34024 -0.32157 -0.31414 -0.31096 -0.30617 -0.26777 -0.25274 -0.25010 -0.23353 -0.07210 -0.06010 0.02192 0.03076 0.03889 0.05426 0.06888 0.08823 0.09204 0.09842 0.10434 0.10852 0.11148 0.11593 0.13959 0.14928 0.15708 0.16693 0.17736 0.18619 0.19171 0.19792 0.21827 0.23102 0.24409 0.26966 0.27930 0.28790 0.29278 0.31948 0.32921 0.33917 0.34577 0.36071 0.36611 0.38689 0.39514 0.39830 0.40629 0.41435 0.41761 0.43377 0.44016 0.44748 0.45760 0.47188 0.48895 0.49579 0.51155 0.52786 0.54299 0.61207 0.65915 0.71769 0.74504 0.78181 0.80093 0.84646 0.88991 0.89818 0.91843 0.96666 0.99909 1.01584 1.01864 1.02592 1.06829 1.13429 1.14623 1.17349 1.19027 1.21235 1.23901 1.32651 1.35955 1.42009 1.65942 1.75023 6.72801 22.37610 22.45734 22.55196 22.55925 22.60245 22.60619 22.63649 22.64177 41.49908 41.53832 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 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21417 0.76421 0.98892 1.31019 1.35075 0.23192 0.51539 0.54739 0.02049 0.03048 0.02973 1.13249 0.85916 0.96099 0.89646 0.99412 1.15844 1.23568 0.19711 0.33519 0.43693 1.13255 0.85912 0.98180 0.84567 1.05478 1.30742 1.00974 0.21959 0.43498 0.34342 1.17436 0.81409 0.72659 0.59141 0.85589 0.83630 0.91933 0.05808 0.02751 0.22333 1.17438 0.81408 0.72793 0.57644 0.88345 0.83722 0.88207 0.14282 0.01540 0.07403 1.17430 0.81411 0.72443 0.60602 0.88984 0.88742 0.85566 0.10818 0.17611 0.05748 1.17452 0.81395 0.74728 0.56823 0.73693 0.90569 0.88186 0.02019 0.14386 0.11113 1.17430 0.81419 0.72339 0.64226 0.89486 0.91369 0.85124 0.15864 0.20892 0.08955 1.17433 0.81418 0.72360 0.65878 0.83584 0.92591 0.88080 0.07668 0.26636 0.14893 1.17458 0.81393 0.72837 0.76477 0.71181 0.89050 0.91745 0.15573 0.11730 0.24230 1.17469 0.81386 0.80551 0.26623 0.84651 0.84500 0.73172 0.04087 0.15440 0.16052 0.51606 0.20020 0.51523 0.19900 0.51417 0.19612 0.51474 0.18026 0.51144 0.23082 0.51361 0.24861 0.51243 0.24047 0.51308 0.23416 0.50993 0.16593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O C C C C C C C C H H H H H H H H H -0.003640 -0.206572 -0.189073 -0.226886 -0.127836 -0.293560 -0.103635 -0.471044 -0.505410 -0.516749 0.160684 0.283740 0.285771 0.289704 0.304999 0.257746 0.237775 0.247096 0.252757 0.324131 0.00000 -8.61891329e-01 -1.55646010e+00 4.36836253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1907 -3.9561 1.1103 4.6565 -91.8084 -74.3933 -69.4421 -2.5478 1.4300 1.2359 -13.2605 4.1546 9.1058 -2.5478 1.4300 1.2359 65.7887 -42.1082 8.6053 29.8418 -26.8703 16.0921 32.9264 -8.5644 3.6715 -2.2650 -1822.1940 -617.1261 -300.7120 88.7214 -11.7458 106.8339 15.8809 -26.6974 11.8730 -390.8142 -335.0253 -151.6150 12.5567 -10.5602 39.5918 0 -473.4950907 7.665E-9 2.797E-4 -9.8588235,3.0888634,6.7699601,-1.894237,1.0631423,0.9188329 C01 [X(C8H9Br1O2)] -0.8618913 -1.5564601 0.4368363 @ -0.000513064 0.000216307 0.000079993 0.000728505 -0.000346229 -0.000128696 -0.000563333 -0.000112024 0.000251141 0.000080151 -0.000036762 0.000100985 -0.000259806 0.000399271 -0.000070660 0.000265082 0.000450506 0.000181953 -0.001050076 -0.000138335 -0.000026851 -0.000002125 -0.000162234 0.000136167 0.000058308 -0.000126161 -0.000185821 0.001075957 -0.000325077 -0.000037496 0.000232769 0.000265168 -0.000261546 -0.000020390 -0.000058957 -0.000001686 0.000060539 -0.000042531 0.000003728 -0.000074521 -0.000024306 -0.000034784 0.000151251 0.000013171 -0.000034353 0.000087105 -0.000055502 -0.000026588 -0.000007546 0.000003946 -0.000013500 -0.000055048 0.000003223 -0.000002084 -0.000071907 0.000043494 0.000006768 -0.000121849 0.000033033 0.000063328 207.9883999999999 AuxInfo=1/0/N:8,9,5,4,6,10,7,11,1,3,2/CRV:8.3,10.1/rA:20BrOO1CCCCCCCC3HHHHHHHHH/rB:;;;;s4;s2s4;s4s5;s5s6;s1s5s7;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000263640 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.9883999999999 0 1 AuxInfo=1/0/N:8,9,5,4,6,10,7,11,1,3,2/CRV:8.3,10.1/rA:20BrOO1CCCCCCCC3HHHHHHHHH/rB:;;;;s4;s2s4;s4s5;s5s6;s1s5s7;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9180.inp" -scrdir="/scratch/" chk=000263640-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 000263640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001085 0.000303 0.015892 0.004981 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.599776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.9564256492 129 295 129 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:8,9,5,4,6,10,7,11,1,3,2/CRV:8.3,10.1/rA:20BrOO1CCCCCCCC3HHHHHHHHH/rB:;;;;s4;s2s4;s4s5;s5s6;s1s5s7;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.149036 0.000000 6.201120 2.332439 0.000000 3.904200 2.445820 3.634365 0.000000 2.973175 3.373721 4.488121 2.285463 0.000000 4.798729 2.394803 2.514325 1.561728 2.468799 0.000000 2.983822 1.493804 3.547241 1.566177 2.445944 2.363392 0.000000 3.427283 3.653024 4.849590 1.546810 1.555090 2.463933 2.451926 0.000000 4.363496 3.173876 3.408735 2.450157 1.564740 1.583754 2.896939 2.410181 0.000000 2.040673 2.506159 4.257250 2.449874 1.548593 2.896893 1.564866 2.408734 2.502265 0.000000 5.083852 1.428571 1.238025 2.445328 3.396349 1.531104 2.364783 3.669085 2.561466 3.148854 0.000000 4.643394 2.960049 4.017074 1.099026 3.342658 2.260014 2.251837 2.280508 3.444777 3.432635 2.960873 0.000000 3.079916 4.377956 5.423362 3.337781 1.099281 3.470058 3.445940 2.277828 2.248748 2.235600 4.404737 4.353253 0.000000 5.820220 3.297772 2.766194 2.267715 3.322417 1.098764 3.368191 3.069357 2.248162 3.968069 2.173646 2.583648 4.221472 0.000000 2.912043 2.091658 4.328509 2.278877 3.316808 3.361000 1.097154 3.080550 3.973588 2.249606 3.232407 2.568620 4.216356 4.280147 0.000000 2.991433 4.193016 5.725721 2.228449 2.232056 3.463639 2.775857 1.102559 3.424570 2.693987 4.503221 2.696626 2.693595 4.095567 3.037557 0.000000 4.425165 4.493694 5.288196 2.221982 2.228610 2.775432 3.450684 1.103393 2.674272 3.417089 4.213879 2.706430 2.692623 3.006508 4.108210 1.797441 0.000000 4.650987 3.229063 3.185343 3.296778 2.245945 2.252508 3.326040 3.407724 1.104055 2.753532 2.614210 4.298495 2.717662 2.914898 4.401899 4.341367 3.762793 0.000000 5.158718 4.211213 4.106264 3.118207 2.196589 2.219871 3.885993 2.776929 1.103827 3.470947 3.414588 3.979935 2.530860 2.402126 4.932886 3.814806 2.590843 1.782833 0.000000 2.536234 2.553338 4.099355 3.297295 2.252194 3.336324 2.228465 3.413719 2.777887 1.100227 3.204731 4.285337 2.727786 4.413600 2.889154 3.782242 4.342846 2.571555 3.792514 0.000000 C8H9BrO2 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 0 207.9883999999999 AuxInfo=1/0/N:8,9,5,4,6,10,7,11,1,3,2/CRV:8.3,10.1/rA:20BrOO1CCCCCCCC3HHHHHHHHH/rB:;;;;s4;s2s4;s4s5;s5s6;s1s5s7;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.8119815 0.4997469 0.4482178 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= 3486 NPrTT= 17448 LenC2= 3430 LenP2D= 12755. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 1.90D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -473.304018052833 -473.229901475605 0.074116577229 -473.415782200343 -0.185880724738 -473.396965753383 0.018816446960 -473.468326136071 -0.071360382688 -473.494744189771 -0.026418053700 -473.494975817387 -0.000231627615 -473.495076098078 -0.000100280691 -473.495077274645 -0.000001176567 -473.495077516477 -0.000000241832 -473.495077553921 -0.000000037444 -473.495077555610 -0.000000001689 -473.495077555717 -0.000000000107 -473.495077555716 0.000000000001 -473.495077556 14 4.624057963117e+02 -2.334815763280e+03 7.809584637635e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327013. IVT= 70273 IEndB= 70273 NGot= 939524096 MDV= 904295519 LenX= 904295519 LenY= 904278437 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36262843. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.65D-15 1.59D-09 XBig12= 1.82D+02 5.60D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.65D-15 1.59D-09 XBig12= 6.22D+01 1.75D+00. 60 vectors produced by pass 2 Test12= 5.65D-15 1.59D-09 XBig12= 3.51D-01 8.54D-02. 60 vectors produced by pass 3 Test12= 5.65D-15 1.59D-09 XBig12= 3.37D-04 1.62D-03. 40 vectors produced by pass 4 Test12= 5.65D-15 1.59D-09 XBig12= 4.70D-08 2.29D-05. 3 vectors produced by pass 5 Test12= 5.65D-15 1.59D-09 XBig12= 4.33D-12 2.05D-07. 1 vectors produced by pass 6 Test12= 5.65D-15 1.59D-09 XBig12= 1.34D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 284 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.118 -0.966 83.098 8.017 -0.186 74.549 232.126 0.290 137.976 25.717 0.175 125.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT734.700S Tue Mar 6 11:43:16 2018 -18.81362 -18.77234 -10.03621 -9.98637 -9.97672 -9.94403 -9.94123 -9.94074 -9.93355 -9.92269 -1.01480 -0.95278 -0.83439 -0.75780 -0.70403 -0.69204 -0.66030 -0.60199 -0.54391 -0.52676 -0.51226 -0.49513 -0.46625 -0.43704 -0.41067 -0.39643 -0.39455 -0.37829 -0.36486 -0.35526 -0.34602 -0.34024 -0.32157 -0.31414 -0.31096 -0.30617 -0.26777 -0.25274 -0.25010 -0.23353 -0.07209 -0.06010 0.02192 0.03076 0.03889 0.05426 0.06889 0.08823 0.09203 0.09842 0.10435 0.10853 0.11149 0.11593 0.13958 0.14928 0.15708 0.16693 0.17736 0.18619 0.19171 0.19792 0.21827 0.23102 0.24409 0.26966 0.27930 0.28790 0.29278 0.31949 0.32920 0.33918 0.34576 0.36071 0.36611 0.38690 0.39513 0.39830 0.40629 0.41436 0.41760 0.43379 0.44016 0.44749 0.45759 0.47188 0.48895 0.49578 0.51155 0.52786 0.54301 0.61206 0.65914 0.71772 0.74504 0.78181 0.80093 0.84647 0.88990 0.89819 0.91842 0.96665 0.99910 1.01583 1.01864 1.02592 1.06828 1.13428 1.14622 1.17350 1.19027 1.21233 1.23900 1.32651 1.35955 1.42009 1.65943 1.75026 6.72802 22.37610 22.45734 22.55197 22.55925 22.60244 22.60620 22.63649 22.64177 41.49909 41.53832 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 Br O O C C C C C C C C H H H H H H H H H -0.003667 -0.206652 -0.189072 -0.227172 -0.127875 -0.293641 -0.103297 -0.471000 -0.505335 -0.516813 0.160776 0.283788 0.285774 0.289750 0.304963 0.257729 0.237801 0.247052 0.252757 0.324133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O C C C C C C C C -0.003667 -0.206652 -0.189072 0.056617 0.157899 -0.003892 0.201665 0.024530 -0.005526 -0.192680 0.160776 0.00000 4.19208938e-01 1.74505136e+00 3.67698643e-01 1.33118286e+02 -9.66133939e-01 8.30981951e+01 8.01690009e+00 -1.85874132e-01 7.45485044e+01 -16.7372 -10.3025 -0.0007 0.0002 0.0003 19.6254 81.5518 144.8382 171.3494 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 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 81.5326 144.8315 171.3310 222.4528 281.7016 326.4525 387.5950 457.1014 517.6647 573.7807 637.5500 682.3061 713.3763 758.3130 772.5554 834.8975 860.0548 870.6274 887.1833 933.9669 934.9476 941.0887 951.4801 968.9712 995.5778 1013.7620 1053.7087 1079.3660 1120.7707 1128.1422 1148.5029 1171.2650 1199.9665 1209.3748 1241.5213 1249.9583 1268.2375 1271.0648 1275.6992 1281.8756 1309.6311 1316.7220 1462.8828 1477.1417 1715.2034 3016.8602 3028.9126 3078.9314 3095.5429 3096.7268 3099.2490 3103.9410 3108.7907 3126.5242 9.3450 6.5240 6.5766 5.7459 2.9480 4.7369 2.9680 2.7919 5.7356 4.2706 6.4042 6.9284 5.9376 3.6737 4.5568 3.5619 3.1433 2.5902 3.0453 2.1090 3.0267 2.5522 3.2772 2.0630 1.6988 2.1390 1.6416 1.5470 1.1415 1.8109 1.7559 1.2877 1.3587 1.6942 1.6003 1.4187 1.3935 1.5213 1.3694 1.4526 1.4828 1.6116 1.0830 1.0939 12.4637 1.0604 1.0607 1.1042 1.0907 1.0881 1.1036 1.0900 1.0919 1.0923 0.0366 0.0806 0.1137 0.1675 0.1378 0.2974 0.2627 0.3437 0.9056 0.8284 1.5337 1.9004 1.7803 1.2447 1.6024 1.4629 1.3699 1.1568 1.4122 1.0839 1.5588 1.3317 1.7480 1.1412 0.9921 1.2952 1.0739 1.0619 0.8448 1.3579 1.3646 1.0408 1.1527 1.4600 1.4533 1.3060 1.3205 1.4481 1.3131 1.4063 1.4984 1.6463 1.3656 1.4063 21.6037 5.6864 5.7334 6.1672 6.1580 6.1480 6.2458 6.1871 6.2173 6.2912 2.7852 2.9002 0.4067 4.4443 2.5529 3.7329 1.3071 3.5896 2.5170 0.7530 26.3057 5.3284 23.3866 6.9084 7.4733 22.4004 55.7976 12.9356 3.4642 0.8069 23.7653 54.5622 41.4248 28.4885 17.8193 7.7867 26.7103 6.8535 2.7095 12.1229 33.2185 3.0067 14.2079 1.3175 6.3910 3.0843 3.9788 1.2138 13.7063 15.3900 2.7519 5.3879 18.2931 10.5283 376.2898 24.1777 25.4952 10.1577 2.7387 18.1722 18.6064 17.7174 10.1791 5.5852 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.04 0.08 0.09 -0.07 -0.02 -0.31 -0.28 0.13 0.34 0.10 -0.14 -0.08 0.02 -0.08 -0.11 0.02 0.00 0.03 0.00 -0.14 -0.22 0.09 -0.13 -0.09 -0.01 -0.08 -0.04 0.06 -0.07 -0.15 -0.13 0.05 0.05 0.18 -0.19 -0.05 -0.02 -0.05 -0.12 0.12 0.10 0.11 -0.04 -0.26 -0.28 0.11 -0.13 -0.14 0.08 -0.13 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