Gaussian 09 GINC-KIMIK2028 CBGUSER 000269610 EM64L-G09RevD.01 27-Feb-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 233.1440095999999 0 1 AuxInfo=1/0/N:15,13,11,12,10,8,9,14,2,3,4,6,7,5,1/E:(9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:22SFFFOO1O1C3C3C3C3C3C3CCHHHHHHH/rB:;;;s1;s1;s1;;s5;s8s9;s8;s9;s11s12;s2s3s4s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21780.inp" -scrdir="/scratch/" chk=000269610.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 4 5 8 8 8 9 9 10 11 11 12 12 13 15 15 15 5 6 7 15 14 14 14 9 10 11 14 10 12 16 13 17 13 18 19 20 21 22 1.7294 1.4297 1.4297 1.728 1.3442 1.3438 1.3438 1.3664 1.4031 1.3961 1.5109 1.3995 1.4105 1.0921 1.4041 1.0901 1.3898 1.0885 1.0912 1.1046 1.1046 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 1 10 10 11 5 5 10 8 8 9 8 8 13 9 9 13 11 11 12 2 2 2 3 3 4 1 1 1 20 20 21 1 1 1 1 1 1 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 15 7 15 15 9 11 14 14 10 12 12 9 16 16 13 17 17 13 18 18 12 19 19 3 4 8 4 8 8 20 21 22 21 22 22 106.1574 106.1527 95.5708 120.8382 112.2636 112.2593 123.4623 121.2412 117.9053 120.8535 124.1677 113.8949 121.9374 117.9146 120.2992 121.7862 119.5778 121.4046 119.0175 118.6296 119.441 121.9294 120.6994 119.4458 119.8548 103.4244 103.4119 116.1752 104.0184 114.1404 114.1796 113.3281 113.3287 113.5832 105.0735 105.3488 105.3489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 15 5 5 5 6 6 6 7 7 7 1 1 11 11 14 14 10 10 14 14 10 10 10 11 11 11 5 5 12 12 5 5 10 10 8 8 17 17 9 9 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 5 5 5 15 15 15 15 15 15 15 15 15 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 20 21 22 20 21 22 20 21 22 10 12 9 16 9 16 13 17 13 17 2 3 4 2 3 4 8 16 8 16 13 18 13 18 12 19 12 19 11 19 11 19 -64.7512 65.0066 -179.8751 -59.812 59.8185 -179.9965 -169.8139 -50.1834 70.0016 50.1836 169.8141 -70.0009 0.2409 -179.7773 0.0126 179.9914 179.9794 -0.0418 -0.0226 179.9781 -179.9884 0.0123 179.5717 -60.1786 59.3067 -0.4614 119.7883 -120.7263 179.9869 0.0084 0.0066 -179.9719 -179.9975 0.0085 -0.0153 179.9907 0.0135 -179.9902 -179.9873 0.0091 0.0051 -179.9913 179.9989 0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5222 LenP2D= 17302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.49D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00625 0.00877 0.01322 0.01518 0.02014 0.02051 0.02070 0.02076 0.02084 0.02100 0.02122 0.02154 0.06878 0.07060 0.07702 0.09743 0.10110 0.10346 0.11826 0.14147 0.15278 0.15843 0.15973 0.16000 0.16009 0.16023 0.16319 0.18778 0.20688 0.22138 0.23041 0.23656 0.24251 0.24997 0.25002 0.25114 0.25306 0.25881 0.27968 0.33175 0.33225 0.33553 0.34568 0.34671 0.34750 0.34952 0.39802 0.41260 0.41879 0.44825 0.45920 0.46109 0.47352 0.50354 0.55980 0.56370 0.61452 1.05484 4.84781 RFO could not converge Lambda in 999 iterations. 1 2 0.00016288 0.00000002 0.00000002 0.00000002 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 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 3.63759 3.05322 3.05274 3.58662 2.66795 2.68593 2.68540 2.66403 2.67493 2.66588 2.84192 2.66619 2.68184 2.06775 2.66963 2.06520 2.66096 2.06689 2.06839 2.07340 2.07345 2.07639 1.91655 1.91693 1.58341 2.09929 1.93824 1.94043 2.09322 2.12146 2.05954 2.10218 2.17906 1.99513 2.10898 2.06881 2.09310 2.12126 2.07515 2.09873 2.10931 2.08440 2.07971 2.11907 2.10756 2.09298 2.08264 1.85560 1.85629 1.97264 1.84006 1.96477 1.96456 1.84644 1.84604 1.84491 1.96709 1.97272 1.97250 -1.17842 1.16730 3.13724 -1.04631 1.04429 3.14036 -2.99400 -0.90340 1.19268 0.90216 2.99276 -1.19436 0.09687 -3.05178 -0.00376 3.13227 3.13787 -0.00928 0.00159 -3.14011 -3.14004 0.00144 3.12184 -1.05852 1.01827 -0.01971 2.08311 -2.12328 3.13551 -0.00043 0.00140 -3.13454 -3.13179 0.00820 0.00305 -3.14013 0.00301 3.14141 -3.13848 -0.00007 -0.00530 3.13946 3.13793 -0.00050 -0.00025 -0.00073 -0.00087 -0.00027 0.00046 0.00025 0.00025 0.00021 0.00008 0.00011 0.00026 0.00017 -0.00005 -0.00001 0.00013 -0.00004 0.00006 0.00002 0.00001 0.00000 0.00001 0.00006 0.00005 0.00004 0.00002 -0.00003 -0.00008 0.00002 0.00014 -0.00006 -0.00003 0.00009 -0.00009 0.00008 0.00002 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00007 -0.00005 0.00016 -0.00014 0.00005 0.00002 0.00001 0.00000 -0.00011 0.00002 0.00003 0.00003 -0.00002 0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00007 -0.00004 -0.00006 0.00003 0.00006 0.00005 0.00070 0.00065 -0.00002 -0.00006 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00008 -0.00001 0.00006 -0.00007 -0.00004 0.00000 0.00001 0.00005 0.00006 0.00006 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00018 -0.00014 -0.00014 -0.00020 0.00003 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00009 0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00003 -0.00001 -0.00003 -0.00004 0.00008 0.00000 -0.00002 0.00003 -0.00003 0.00007 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00004 -0.00022 -0.00021 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00018 -0.00014 -0.00014 -0.00020 0.00003 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00009 0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00003 -0.00001 -0.00003 -0.00004 0.00008 0.00000 -0.00002 0.00003 -0.00003 0.00007 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00004 -0.00022 -0.00021 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 3.63777 3.05308 3.05261 3.58642 2.66799 2.68595 2.68542 2.66398 2.67493 2.66588 2.84201 2.66621 2.68187 2.06776 2.66967 2.06520 2.66096 2.06690 2.06839 2.07340 2.07344 2.07640 1.91660 1.91698 1.58338 2.09928 1.93821 1.94039 2.09330 2.12146 2.05952 2.10220 2.17903 1.99520 2.10893 2.06885 2.09310 2.12122 2.07513 2.09873 2.10932 2.08442 2.07968 2.11908 2.10757 2.09297 2.08264 1.85563 1.85632 1.97264 1.84004 1.96476 1.96455 1.84648 1.84608 1.84488 1.96706 1.97271 1.97250 -1.17848 1.16732 3.13722 -1.04631 1.04429 3.14036 -2.99404 -0.90343 1.19264 0.90219 2.99280 -1.19432 0.09664 -3.05199 -0.00375 3.13229 3.13788 -0.00926 0.00159 -3.14011 -3.14004 0.00145 3.12184 -1.05850 1.01825 -0.01972 2.08313 -2.12331 3.13552 -0.00043 0.00140 -3.13455 -3.13181 0.00818 0.00305 -3.14014 0.00300 3.14141 -3.13848 -0.00007 -0.00529 3.13947 3.13794 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000872 0.000172 0.000668 0.000163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.466462e-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 1 1 1 1 2 3 4 5 8 8 8 9 9 10 11 11 12 12 13 15 15 15 5 6 7 15 14 14 14 9 10 11 14 10 12 16 13 17 13 18 19 20 21 22 1.9249 1.6157 1.6154 1.898 1.4118 1.4213 1.4211 1.4097 1.4155 1.4107 1.5039 1.4109 1.4192 1.0942 1.4127 1.0929 1.4081 1.0938 1.0945 1.0972 1.0972 1.0988 -DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0001 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 5 5 5 6 6 7 1 10 10 11 5 5 10 8 8 9 8 8 13 9 9 13 11 11 12 2 2 2 3 3 4 1 1 1 20 20 21 1 1 1 1 1 1 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 15 7 15 15 9 11 14 14 10 12 12 9 16 16 13 17 17 13 18 18 12 19 19 3 4 8 4 8 8 20 21 22 21 22 22 109.8102 109.832 90.7228 120.2806 111.0531 111.1785 119.9327 121.5508 118.0032 120.446 124.8508 114.3125 120.8355 118.534 119.926 121.5392 118.8972 120.2482 120.8545 119.4275 119.1588 121.4136 120.7542 119.9189 119.3266 106.3182 106.3576 113.0242 105.4276 112.5732 112.5607 105.7931 105.7701 105.7058 112.7059 113.0283 113.0162 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 = 0.0|-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 6 7 15 5 5 5 6 6 6 7 7 7 1 1 11 11 14 14 10 10 14 14 10 10 10 11 11 11 5 5 12 12 5 5 10 10 8 8 17 17 9 9 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 5 5 5 15 15 15 15 15 15 15 15 15 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 9 9 9 20 21 22 20 21 22 20 21 22 10 12 9 16 9 16 13 17 13 17 2 3 4 2 3 4 8 16 8 16 13 18 13 18 12 19 12 19 11 19 11 -67.5184 66.8812 179.7506 -59.9491 59.8335 179.9296 -171.5433 -51.7608 68.3354 51.6897 171.4722 -68.4316 5.5501 -174.8542 -0.2155 179.4659 179.787 -0.5316 0.0913 -179.9149 -179.9112 0.0826 178.868 -60.6488 58.3424 -1.1295 119.3537 -121.6552 179.6514 -0.0247 0.0804 -179.5956 -179.4386 0.4699 0.175 -179.9165 0.1722 179.9896 -179.8215 -0.0041 -0.3035 179.878 179.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74094 1.22754 0.97474 1.00697 1.18159 0.31237 1.80014 1.79762 1.80146 0.20815 0.20911 0.20731 0.75522 0.71284 0.76362 0.48041 0.42760 0.19109 1.13094 0.86128 1.02809 0.89265 1.12581 1.40940 1.41433 0.29764 0.48478 0.49770 1.13095 0.86129 1.02785 0.89835 1.41638 1.29391 1.23710 0.49745 0.40744 0.36774 1.13095 0.86129 1.02782 0.89842 1.41632 1.29182 1.23928 0.49726 0.40596 0.36945 1.13232 0.85932 0.93462 0.94821 1.05460 1.09314 1.30207 0.28202 0.37715 0.50328 1.13254 0.85900 0.96198 1.01928 1.21735 1.16705 1.02767 0.44594 0.39078 0.29047 1.13254 0.85900 0.96204 1.01916 1.21797 1.16822 1.02579 0.44626 0.39161 0.28910 1.17427 0.81401 0.75595 0.39918 0.90343 0.90841 0.82532 -0.13855 -0.16464 0.23004 1.17440 0.81401 0.77893 0.24378 0.76332 0.96817 0.82691 -0.04774 -0.13687 0.18943 1.17425 0.81399 0.74581 0.56486 0.91124 0.95093 0.79739 0.03117 0.21590 0.23197 1.17433 0.81406 0.74982 0.57025 0.95882 0.90920 0.76752 0.18450 0.05559 0.23279 1.17435 0.81409 0.75444 0.53817 0.94358 0.91271 0.77751 0.10988 0.11929 0.23374 1.17439 0.81413 0.75807 0.50208 0.92011 0.94825 0.75216 -0.06333 0.12194 0.23598 1.17464 0.81376 0.82536 0.24749 0.81022 0.84762 0.72119 0.10907 0.11516 0.08248 1.17403 0.81429 0.73155 0.77190 0.84664 0.96793 0.99608 0.09403 0.20048 0.21559 0.50897 0.19396 0.51333 0.21861 0.51283 0.22430 0.51623 0.24195 0.49277 0.20829 0.49277 0.20829 0.49409 0.20749 -5.5302 -4.6793 0.0102 7.2443 -69.3376 -91.5867 -101.6918 -3.3587 -0.0741 0.0191 18.2011 -4.0480 -14.1531 -3.3587 -0.0741 0.0191 -94.7852 -46.7133 0.3082 35.8865 -25.0318 0.1903 36.7452 -12.4121 -0.0708 -0.0174 -2797.4117 -999.0944 -279.5524 -19.9789 -2.4097 49.5792 -0.3474 -1.6874 -0.3961 -763.6268 -665.4902 -257.4894 0.0798 -0.4228 49.8244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.1440095999999 AuxInfo=1/0/N:15,13,11,12,10,8,9,14,2,3,4,6,7,5,1/E:(9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:22SFFFOO1O1C3C3C3C3C3C3CCHHHHHHH/rB:;;;s1;s1;s1;;s5;s8s9;s8;s9;s11s12;s2s3s4s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.825246 0.000000 5.484266 2.267387 0.000000 5.508458 2.267746 2.261454 0.000000 1.924932 6.176922 5.357143 5.335332 0.000000 1.615696 6.706478 5.514230 4.963295 2.902395 0.000000 1.615441 6.786988 5.049070 5.688303 2.902579 2.802194 0.000000 4.633492 2.432229 2.433692 2.433285 3.758926 4.764470 4.814091 0.000000 2.898425 4.861465 4.323983 4.312688 1.409742 3.531220 3.526136 2.429454 0.000000 3.220034 3.728215 3.007116 2.987751 2.500229 3.462491 3.541284 1.415512 1.410886 0.000000 5.536786 2.772277 3.522502 3.537764 4.233173 5.819522 5.807071 1.410721 2.827880 2.466491 0.000000 4.181181 5.053991 5.029606 5.032071 2.376724 4.855623 4.785050 2.814590 1.419170 2.461155 2.452140 0.000000 5.338346 4.184953 4.697328 4.709218 3.680966 5.842697 5.781521 2.431464 2.441419 2.834237 1.412709 1.408120 0.000000 5.465059 1.411819 1.421332 1.421051 5.002429 5.337831 5.437889 1.503878 3.795561 2.502862 2.530193 4.318303 3.817235 0.000000 1.897956 8.561685 7.326269 7.313652 2.720253 2.901018 2.902972 6.246193 4.094633 4.851967 6.916460 5.039372 6.389358 7.246702 0.000000 2.788188 4.081902 2.869027 2.826947 2.797835 2.792665 2.981160 2.178612 2.191562 1.094204 3.451397 3.460500 3.928297 2.694372 4.620088 0.000000 6.596298 2.399443 3.767275 3.792203 5.325802 6.809747 6.796222 2.176634 3.920700 3.453155 1.092856 3.445091 2.184874 2.746010 8.007627 4.347244 0.000000 4.474725 6.123621 6.087953 6.091443 2.553861 5.291395 5.183074 3.908175 2.173226 3.442549 3.450339 1.093751 2.187365 5.411739 4.915043 4.354394 4.360054 0.000000 6.305394 4.823483 5.606773 5.624311 4.541976 6.852498 6.764572 3.426401 3.431471 3.928761 2.176293 2.165779 1.094543 4.702981 7.192188 5.022836 2.519142 2.514377 0.000000 2.437130 8.740196 7.499319 7.743780 2.777837 3.774811 3.023472 6.381472 4.132834 5.045238 6.913889 4.892561 6.261957 7.478584 1.097197 4.964219 7.997803 4.635014 6.982202 0.000000 2.436816 8.697159 7.707829 7.409422 2.776230 3.021087 3.775860 6.354841 4.133662 5.007364 6.918307 4.935617 6.296587 7.429154 1.097221 4.890385 8.002819 4.712349 7.035627 1.826780 0.000000 2.436924 9.261055 7.861258 7.862293 3.717858 3.149591 3.152670 7.036187 5.037470 5.622212 7.825717 6.075894 7.397128 7.899293 1.098779 5.213435 8.908685 6.002489 8.238032 1.831493 1.831385 0.000000 0.8791742 0.2966690 0.2462941 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5183 LenP2D= 17010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.09D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1230.49562530679 -1230.48694249523 0.008682811556 -1230.84324858440 -0.356306089162 -1230.06514173032 0.778106854077 -1230.98586942459 -0.920727694267 -1231.05335978911 -0.067490364526 -1231.05697533802 -0.003615548905 -1231.05731696601 -0.000341627992 -1231.05735204400 -0.000035077995 -1231.05736570366 -0.000013659654 -1231.05737299093 -0.000007287274 -1231.05737272173 0.000000269201 -1231.05737317462 -0.000000452887 -1231.05737323808 -0.000000063462 -1231.05737327401 -0.000000035929 -1231.05737327464 -0.000000000627 -1231.05737327482 -0.000000000180 -1231.05737327484 -0.000000000026 -1231.05737327486 -0.000000000015 -1231.05737327 19 1.228677575453e+03 -5.287622927514e+03 1.637325933993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17576155e+00 -1.84098450e+00 3.99760993e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 9 9 9 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.057775208 -0.114339323 0.000481817 0.059975547 -0.039096385 0.000431698 -0.019598293 0.035147588 -0.062502360 -0.020375243 0.035509363 0.061969743 -0.017348440 -0.045589815 0.000120598 0.044229887 0.094459763 0.179114708 0.043398215 0.093358372 -0.179881376 0.008631239 0.006658778 0.000079990 0.017096595 -0.006719260 -0.000021245 -0.000240724 0.006103890 0.000001065 0.010219261 -0.005900118 -0.000017764 -0.004918647 0.001267401 -0.000008568 0.007316408 -0.008546293 -0.000014728 -0.021189354 -0.030891708 0.000011356 -0.078758296 -0.035662377 0.000298307 -0.000221398 0.001010645 0.000032163 0.003087677 0.002400180 0.000028245 -0.002839609 -0.001663141 -0.000005758 0.000485465 -0.002235305 -0.000005249 0.010021924 0.003453303 -0.001273947 0.010025853 0.003461586 0.001206611 0.008777141 0.007812858 -0.000045306 0.179881376 0.044541165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1231.15742313241 -1231.15742202479 0.000001107625 -1231.15742303169 -0.000001006908 -1231.15742367300 -0.000000641305 -1231.15747913294 -0.000055459946 -1231.15747856536 0.000000567587 -1231.15747912424 -0.000000558878 -1231.15747922113 -0.000000096889 -1231.15747933868 -0.000000117554 -1231.15747933907 -0.000000000391 -1231.15747933952 -0.000000000449 -1231.15747933957 -0.000000000048 -1231.15747933959 -0.000000000022 -1231.15747934 13 1.226440887952e+03 -5.189891567116e+03 1.590441504121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.340344 -24.306200 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74110 1.22729 0.97828 1.00513 1.17348 0.52645 1.79782 1.79525 1.79631 0.20979 0.21011 0.20788 0.70069 0.66468 0.70445 0.54188 0.45636 0.24083 1.13102 0.86124 1.03066 0.90981 1.11438 1.39100 1.40689 0.33141 0.48647 0.50268 1.13104 0.86124 1.03106 0.91465 1.40726 1.29134 1.20730 0.50363 0.42594 0.38969 1.13104 0.86124 1.03097 0.91476 1.40663 1.29802 1.20152 0.50338 0.42944 0.38658 1.13262 0.85905 0.96314 0.95138 1.03346 1.00141 1.29608 0.29281 0.39625 0.51138 1.13291 0.85884 0.98663 1.01995 1.20763 1.09883 0.93942 0.48767 0.41405 0.33488 1.13292 0.85883 0.98728 1.01897 1.21109 1.14203 0.89161 0.48876 0.43608 0.30976 1.17430 0.81404 0.75722 0.39989 0.89969 0.90017 0.82621 -0.15062 -0.17761 0.23468 1.17446 0.81401 0.77816 0.29112 0.75961 0.95534 0.81507 -0.04761 -0.14617 0.19912 1.17429 0.81401 0.74679 0.57096 0.90321 0.94604 0.79140 0.04073 0.19879 0.23400 1.17436 0.81408 0.75077 0.57625 0.95816 0.90030 0.76127 0.17825 0.05363 0.23259 1.17438 0.81412 0.75496 0.54883 0.93297 0.90922 0.77458 0.10783 0.10548 0.23928 1.17442 0.81415 0.75809 0.51367 0.90976 0.94494 0.75049 -0.05239 0.11916 0.23828 1.17489 0.81369 0.81633 0.35414 0.77397 0.81759 0.69056 0.10524 0.10697 0.08059 1.17432 0.81421 0.74210 0.79480 0.75095 0.94262 0.99230 0.11353 0.18084 0.21226 0.50779 0.20293 0.51094 0.21905 0.51047 0.23196 0.51398 0.24453 0.49868 0.20401 0.49860 0.20364 0.49949 0.21303 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 S F F F O O O C C C C C C C C H H H H H H H 1.022206 -0.165570 -0.163153 -0.163568 -0.437584 -0.480808 -0.477329 0.322029 0.406889 -0.420241 -0.399664 -0.361647 -0.170560 0.266031 -0.717925 0.289279 0.270012 0.257569 0.241492 0.297307 0.297760 0.287476 0.00000 -2.09453839e+00 -2.00168511e+00 5.14990663e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3238 -5.0878 0.1309 7.3651 -69.8650 -92.7555 -102.2713 -3.0571 -0.7974 0.2729 18.4323 -4.4582 -13.9740 -3.0571 -0.7974 0.2729 -87.6312 -58.7217 4.6469 40.9283 -28.1766 2.0384 37.6578 -14.9743 -0.8726 -0.1957 -2941.0897 -1094.1006 -319.4243 25.2835 -25.6837 105.4616 -0.7804 -25.4159 -0.1944 -808.0231 -698.4307 -283.4782 1.0124 -4.2647 69.2693 0 -1231.1574793 4.057E-9 2.394E-4 13.7039434,-3.3145863,-10.3893571,-2.2729099,-0.5928359,0.2029096 C01 [X(C8H7F3O3S1)] -2.0945384 -2.0016851 0.0514991 @ 0.000207133 0.000226451 -0.000601778 0.000467009 -0.000059140 0.000006128 -0.000022403 0.000218639 -0.000147147 -0.000046261 0.000216207 0.000141887 -0.000250290 0.000423758 0.000821875 -0.000206665 -0.000316021 -0.000631990 -0.000171770 -0.000285709 0.000808219 -0.000093260 -0.000054307 -0.000010850 0.000083938 -0.000333555 -0.000506413 0.000054112 0.000139623 0.000246354 0.000119310 -0.000055752 0.000002911 -0.000054303 0.000046747 -0.000256367 -0.000039884 -0.000052605 0.000090147 -0.000196892 -0.000223343 -0.000020224 0.000232460 0.000000091 0.000020188 -0.000025533 -0.000019608 0.000093267 -0.000041303 0.000010949 -0.000011268 -0.000025419 -0.000004091 -0.000054713 -0.000003762 -0.000016853 0.000005113 -0.000005088 0.000023071 -0.000014494 0.000003856 0.000018623 0.000013864 0.000015013 0.000096826 0.000005290 233.1440095999999 AuxInfo=1/0/N:15,13,11,12,10,8,9,14,2,3,4,6,7,5,1/E:(9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:22SFFFOO1O1C3C3C3C3C3C3CCHHHHHHH/rB:;;;s1;s1;s1;;s5;s8s9;s8;s9;s11s12;s2s3s4s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000269610 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H7F3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.1440095999999 0 1 AuxInfo=1/0/N:15,13,11,12,10,8,9,14,2,3,4,6,7,5,1/E:(9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:22SFFFOO1O1C3C3C3C3C3C3CCHHHHHHH/rB:;;;s1;s1;s1;;s5;s8s9;s8;s9;s11s12;s2s3s4s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22412.inp" -scrdir="/scratch/" chk=000269610-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 000269610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000856 0.000247 0.167346 0.036104 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.861666e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.8516572765 172 400 172 61 61 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 22 22 22 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 0 233.1440095999999 AuxInfo=1/0/N:15,13,11,12,10,8,9,14,2,3,4,6,7,5,1/E:(9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:22SFFFOO1O1C3C3C3C3C3C3CCHHHHHHH/rB:;;;s1;s1;s1;;s5;s8s9;s8;s9;s11s12;s2s3s4s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.825246 0.000000 5.484266 2.267387 0.000000 5.508457 2.267746 2.261454 0.000000 1.924931 6.176922 5.357144 5.335333 0.000000 1.615697 6.706478 5.514230 4.963294 2.902395 0.000000 1.615441 6.786989 5.049071 5.688303 2.902580 2.802194 0.000000 4.633492 2.432228 2.433691 2.433284 3.758927 4.764470 4.814092 0.000000 2.898425 4.861465 4.323983 4.312688 1.409742 3.531220 3.526136 2.429455 0.000000 3.220033 3.728215 3.007116 2.987751 2.500230 3.462491 3.541284 1.415513 1.410886 0.000000 5.536786 2.772276 3.522502 3.537764 4.233173 5.819521 5.807071 1.410721 2.827881 2.466491 0.000000 4.181180 5.053990 5.029606 5.032071 2.376724 4.855623 4.785050 2.814590 1.419170 2.461155 2.452140 0.000000 5.338346 4.184953 4.697329 4.709218 3.680966 5.842697 5.781521 2.431465 2.441419 2.834238 1.412709 1.408120 0.000000 5.465060 1.411819 1.421331 1.421051 5.002430 5.337831 5.437890 1.503878 3.795562 2.502862 2.530193 4.318303 3.817236 0.000000 1.897957 8.561685 7.326269 7.313652 2.720253 2.901019 2.902972 6.246193 4.094633 4.851967 6.916460 5.039372 6.389358 7.246702 0.000000 2.788188 4.081901 2.869027 2.826947 2.797835 2.792665 2.981160 2.178612 2.191561 1.094203 3.451397 3.460500 3.928297 2.694372 4.620088 0.000000 6.596297 2.399442 3.767274 3.792203 5.325802 6.809747 6.796222 2.176634 3.920700 3.453155 1.092856 3.445091 2.184875 2.746010 8.007627 4.347244 0.000000 4.474725 6.123620 6.087954 6.091443 2.553861 5.291395 5.183074 3.908176 2.173227 3.442549 3.450339 1.093751 2.187364 5.411739 4.915044 4.354394 4.360053 0.000000 6.305394 4.823482 5.606773 5.624311 4.541976 6.852499 6.764572 3.426401 3.431472 3.928761 2.176293 2.165779 1.094543 4.702981 7.192188 5.022836 2.519142 2.514377 0.000000 2.437130 8.740196 7.499320 7.743780 2.777837 3.774811 3.023472 6.381473 4.132834 5.045238 6.913889 4.892561 6.261957 7.478584 1.097197 4.964219 7.997803 4.635014 6.982203 0.000000 2.436815 8.697159 7.707829 7.409421 2.776229 3.021087 3.775860 6.354841 4.133661 5.007363 6.918307 4.935617 6.296586 7.429155 1.097221 4.890385 8.002819 4.712350 7.035628 1.826780 0.000000 2.436924 9.261055 7.861258 7.862293 3.717858 3.149592 3.152670 7.036188 5.037470 5.622212 7.825717 6.075894 7.397128 7.899293 1.098779 5.213435 8.908685 6.002489 8.238032 1.831493 1.831385 0.000000 C8H7F3O3S 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 0 233.1440095999999 AuxInfo=1/0/N:15,13,11,12,10,8,9,14,2,3,4,6,7,5,1/E:(9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1/rA:22SFFFOO1O1C3C3C3C3C3C3CCHHHHHHH/rB:;;;s1;s1;s1;;s5;s8s9;s8;s9;s11s12;s2s3s4s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8791742 0.2966690 0.2462941 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= 5886 NPrTT= 30225 LenC2= 5183 LenP2D= 17010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.09D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1230.53462528793 -1230.23408222209 0.300543065835 -1230.37585715207 -0.141774929975 -1230.28246056790 0.093396584171 -1231.13068634512 -0.848225777228 -1231.03622902714 0.094457317985 -1231.12120270974 -0.084973682602 -1231.14460954499 -0.023406835251 -1231.15734580469 -0.012736259695 -1231.15738653427 -0.000040729588 -1231.15742042269 -0.000033888415 -1231.15742255044 -0.000002127755 -1231.15746504451 -0.000042494063 -1231.15746326468 0.000001779828 -1231.15746528746 -0.000002022787 -1231.15746526105 0.000000026417 -1231.15746531098 -0.000000049929 -1231.15746531300 -0.000000002019 -1231.15746531390 -0.000000000904 -1231.15746531393 -0.000000000029 -1231.15746531397 -0.000000000037 -1231.15746531 21 1.226441014310e+03 -5.189891774380e+03 1.590441637479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280450. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.81D-15 1.45D-09 XBig12= 3.68D+02 9.85D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.81D-15 1.45D-09 XBig12= 2.98D+02 4.46D+00. 66 vectors produced by pass 2 Test12= 9.81D-15 1.45D-09 XBig12= 1.63D+00 2.87D-01. 66 vectors produced by pass 3 Test12= 9.81D-15 1.45D-09 XBig12= 1.15D-03 5.01D-03. 59 vectors produced by pass 4 Test12= 9.81D-15 1.45D-09 XBig12= 3.29D-07 8.32D-05. 15 vectors produced by pass 5 Test12= 9.81D-15 1.45D-09 XBig12= 3.02D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.45D-09 XBig12= 3.94D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 341 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.466 13.225 131.933 0.553 0.579 79.647 281.602 20.283 315.144 -0.787 2.565 208.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.800S 2018-02-27T13:41:51.000+01:00 -88.34035 -24.30620 -24.29839 -24.29806 -18.83557 -18.81395 -18.81367 -10.15197 -9.99913 -9.98694 -9.95626 -9.94095 -9.93797 -9.93736 -9.93475 -7.93132 -5.95108 -5.94989 -5.94833 -1.18626 -1.11228 -1.10462 -1.02681 -0.96565 -0.92739 -0.81306 -0.75920 -0.73314 -0.70129 -0.64960 -0.62935 -0.58094 -0.56928 -0.52318 -0.51504 -0.51202 -0.49014 -0.47123 -0.46696 -0.46448 -0.44576 -0.43090 -0.42109 -0.41228 -0.39215 -0.38948 -0.38495 -0.38347 -0.36746 -0.35777 -0.35632 -0.34966 -0.34045 -0.33529 -0.32234 -0.29638 -0.28681 -0.28558 -0.27810 -0.25905 -0.23069 -0.16036 -0.09385 -0.08249 -0.05905 -0.04060 -0.00710 0.03169 0.04326 0.04401 0.05751 0.08096 0.10771 0.11271 0.11861 0.12235 0.13291 0.13623 0.15154 0.17500 0.19867 0.20079 0.20634 0.20821 0.21362 0.24204 0.24650 0.26357 0.28371 0.29540 0.30237 0.30767 0.33279 0.34512 0.35260 0.35949 0.37668 0.37834 0.38025 0.40181 0.41275 0.41694 0.42328 0.43287 0.45883 0.48909 0.49954 0.53307 0.56178 0.57954 0.59418 0.60380 0.62129 0.64334 0.65770 0.67325 0.67731 0.68597 0.71291 0.74208 0.75640 0.75719 0.76899 0.80413 0.80754 0.82576 0.85623 0.88116 0.90672 0.91898 0.94996 0.95788 0.97821 1.00995 1.01475 1.02600 1.03725 1.05967 1.06376 1.08667 1.10359 1.11702 1.13928 1.18017 1.26188 1.29440 1.31962 1.38625 1.45649 1.70915 1.76550 1.86375 2.18891 5.00613 5.02087 5.11969 7.20186 22.19830 22.40402 22.47459 22.51142 22.53657 22.62085 22.66940 22.74740 41.35763 41.37301 41.50848 52.89885 52.93782 53.06349 191.41992 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 S F F F O O O C C C C C C C C H H H H H H H 1.022193 -0.165571 -0.163147 -0.163568 -0.437580 -0.480807 -0.477331 0.321936 0.406805 -0.420126 -0.399491 -0.361636 -0.170561 0.266040 -0.717912 0.289204 0.269971 0.257552 0.241487 0.297306 0.297760 0.287475 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 S F F F O O O C C C C C C C C 1.022193 -0.165571 -0.163147 -0.163568 -0.437580 -0.480807 -0.477331 0.321936 0.406805 -0.130922 -0.129520 -0.104084 0.070926 0.266040 0.164629 0.00000 -2.00514530e+00 2.08989329e+00 -9.02395409e-02 1.67466438e+02 1.32249184e+01 1.31933134e+02 5.53130414e-01 5.79170140e-01 7.96473525e+01 -54.6377 -23.6562 -7.4626 -0.0020 -0.0017 0.0012 1.6519 6.7706 28.8543 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 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