Gaussian 09 GINC-KIMIK2076 CBGUSER 000084118 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.14946099999986 0 1 AuxInfo=1/0/N:10,11,18,16,17,13,14,9,15,12,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s4;s12;s12;s8;s13s15;s14s15;s5;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10023.inp" -scrdir="/scratch/" chk=000084118.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084118 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 2 3 4 5 9 12 18 8 8 15 10 11 19 20 21 22 23 24 25 13 14 16 26 17 27 16 17 28 29 30 31 32 1.9503 1.627 1.6212 1.6286 1.4175 1.3688 1.4178 1.2549 1.2548 1.4199 1.521 1.5212 1.095 1.0956 1.0935 1.0951 1.0941 1.0954 1.0955 1.3912 1.3912 1.3948 1.0836 1.3949 1.0864 1.3948 1.3949 1.0871 1.087 1.0928 1.0928 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 3 3 4 2 2 2 6 6 7 3 3 3 10 10 11 9 9 9 20 20 21 9 9 9 23 23 24 4 4 13 12 12 16 12 12 17 8 8 16 13 13 15 14 14 15 5 5 5 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 9 12 18 7 15 15 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 14 14 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 30 31 32 31 32 32 117.2681 116.9624 115.891 102.0633 100.9536 101.0459 119.7947 126.4801 119.847 122.0253 118.987 118.9877 109.2166 109.2199 109.1615 111.874 109.6306 107.6926 110.6097 111.7857 111.5315 106.3489 108.0899 108.2611 111.456 110.3406 110.8566 108.6333 108.7398 106.6654 119.7055 119.7516 120.5428 119.7302 122.3681 117.8998 119.7218 120.4721 119.8061 120.052 119.9469 120.0011 120.0023 118.0053 121.9924 120.0019 117.9545 122.0436 108.5448 110.2984 110.2349 108.8594 108.8598 110.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 4 4 14 14 4 4 13 13 12 12 26 26 12 12 27 27 8 8 17 17 8 8 16 16 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 9 9 9 12 12 18 18 18 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 9 9 9 12 12 12 18 18 18 10 11 19 13 14 30 31 32 16 17 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29 50.8276 -179.992 -76.0513 53.2378 -76.134 179.9977 67.4614 -164.7564 -60.0024 59.9974 -177.3626 -59.8548 30.003 -150.0224 178.1096 58.9261 -62.7439 -0.0038 179.9531 179.9831 -0.0601 169.1514 -72.5432 48.8197 48.1136 166.419 -72.218 -71.2859 47.0196 168.3825 178.602 57.8161 -60.1236 -60.3622 178.8519 60.9123 60.1725 -60.6134 -178.5531 179.99 0.4943 0.0156 -179.4801 -179.9828 0.0422 -0.0085 -179.9834 -0.0149 -179.9041 179.5032 -0.386 0.0006 -179.9825 179.9757 -0.0073 179.9639 -0.1515 0.0071 179.8917 -179.9568 0.0255 0.0001 179.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 192 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 8938 LenP2D= 27557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.82D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00295 0.00478 0.00833 0.01429 0.01942 0.01978 0.02081 0.02157 0.02157 0.02159 0.02169 0.02181 0.02186 0.02197 0.02205 0.02384 0.03123 0.04170 0.05158 0.05571 0.05648 0.05775 0.05790 0.08002 0.09856 0.10296 0.10875 0.11674 0.12144 0.13764 0.14586 0.15802 0.15936 0.15998 0.16000 0.16000 0.16000 0.16006 0.16025 0.16049 0.16082 0.16362 0.16389 0.16699 0.17720 0.19849 0.20488 0.21605 0.22044 0.22692 0.23586 0.24917 0.25001 0.25022 0.25389 0.26135 0.26601 0.30346 0.30659 0.33859 0.34171 0.34197 0.34228 0.34275 0.34336 0.34412 0.34499 0.34506 0.34649 0.35121 0.35142 0.35162 0.35480 0.36015 0.39414 0.42095 0.42442 0.42938 0.43511 0.44417 0.46106 0.46476 0.46645 0.47213 0.47614 0.48324 0.52922 0.80148 0.81472 RFO step: Lambda=-8.60988831D-08. 1 2 3 0.00105366 0.00000123 0.00000000 0.00000047 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.88833 3.23617 3.32496 3.24889 2.86833 2.65555 2.80604 2.44325 2.44327 2.79290 2.89649 2.89030 2.09566 2.08885 2.08607 2.08516 2.08816 2.08430 2.08525 2.67789 2.67617 2.65656 2.06623 2.65398 2.06595 2.66974 2.67236 2.06532 2.06511 2.07772 2.08475 2.08911 2.07529 2.05087 2.06461 1.73618 1.77679 1.69205 2.08769 2.17252 2.06433 2.16268 2.06068 2.05982 1.91770 1.81112 1.86546 1.99166 1.93151 1.93863 1.91303 1.94669 1.92693 1.88719 1.89803 1.89087 1.91314 1.93842 1.92798 1.89434 1.89452 1.89454 2.14996 2.01732 2.11538 2.08150 2.09998 2.10156 2.08765 2.07668 2.11885 2.07870 2.07833 2.12615 2.08043 2.11986 2.08288 2.07520 2.12255 2.08540 1.82325 1.91881 1.93468 1.92821 1.92767 1.92883 0.68887 2.93741 -1.61413 0.87996 -1.38458 3.09650 0.83964 -3.13410 -1.36715 1.27281 -2.87404 -0.82380 0.50361 -2.67264 -2.94874 1.26535 -0.87239 -0.00129 -3.14136 3.14028 0.00022 3.09719 -1.09658 1.00674 1.07179 -3.12198 -1.01866 -1.12996 0.95945 3.06278 3.11435 1.02119 -1.08200 -1.08227 3.10775 1.00456 1.11575 -0.97742 -3.08060 3.11259 -0.01068 0.00754 -3.11573 -3.10752 0.03326 0.00016 3.14095 -0.00710 3.13974 3.11615 -0.02020 -0.00805 -3.14144 3.13437 0.00098 -3.14089 -0.00443 -0.00087 3.13559 -3.13463 -0.00107 0.00853 -3.14109 -0.00014 -0.00005 0.00008 0.00001 0.00011 -0.00001 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00002 0.00008 0.00004 0.00030 0.00014 0.00018 0.00002 0.00002 -0.00003 -0.00007 0.00004 0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00007 0.00001 0.00003 0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00007 -0.00003 -0.00017 -0.00010 0.00023 0.00003 0.00013 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00023 -0.00013 -0.00017 0.00006 -0.00001 0.00000 -0.00012 0.00010 0.00008 -0.00003 -0.00003 0.00000 -0.00004 -0.00003 0.00010 -0.00004 0.00001 0.00000 0.00006 -0.00003 -0.00004 -0.00001 0.00010 -0.00010 0.00002 0.00009 -0.00011 0.00008 0.00003 -0.00011 0.00008 -0.00016 0.00008 0.00005 -0.00013 0.00007 -0.00003 -0.00012 -0.00001 0.00006 0.00006 0.00004 0.00119 0.00110 0.00115 0.00054 0.00056 0.00034 -0.00077 -0.00059 -0.00066 -0.00136 -0.00124 -0.00138 0.00050 0.00046 0.00161 0.00161 0.00165 0.00015 0.00014 -0.00016 -0.00016 -0.00013 -0.00019 -0.00007 -0.00017 -0.00022 -0.00011 -0.00020 -0.00026 -0.00014 -0.00091 -0.00082 -0.00086 -0.00068 -0.00058 -0.00063 -0.00064 -0.00055 -0.00059 -0.00005 0.00003 -0.00001 0.00007 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00004 -0.00007 -0.00004 0.00005 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00002 -0.00005 0.00001 -0.00013 -0.00008 0.00017 0.00004 0.00016 -0.00006 0.00002 0.00003 0.00003 -0.00005 -0.00001 -0.00011 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00009 -0.00003 -0.00007 -0.00002 -0.00006 -0.00012 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00014 -0.00003 0.00000 0.00011 0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00002 0.00001 0.00005 -0.00004 0.00003 0.00001 0.00001 -0.00009 0.00008 -0.00001 -0.00004 0.00005 -0.00007 -0.00001 0.00007 -0.00005 0.00007 -0.00002 -0.00004 0.00008 -0.00004 -0.00002 -0.00002 0.00005 0.00000 -0.00002 0.00001 0.00044 0.00040 0.00036 0.00019 0.00019 0.00027 -0.00002 0.00003 -0.00002 -0.00042 -0.00050 -0.00053 0.00018 0.00020 0.00017 0.00018 0.00016 -0.00011 -0.00009 0.00009 0.00010 -0.00006 -0.00007 -0.00006 0.00012 0.00011 0.00012 -0.00003 -0.00004 -0.00003 0.00010 0.00007 0.00006 0.00000 -0.00003 -0.00003 0.00019 0.00016 0.00015 0.00006 0.00001 0.00004 -0.00001 0.00002 0.00005 0.00004 0.00006 -0.00003 -0.00008 0.00001 -0.00004 -0.00012 0.00006 -0.00014 0.00003 -0.00004 0.00002 -0.00005 0.00000 0.00011 -0.00006 0.00013 -0.00004 -0.00053 -0.00006 0.00026 0.00008 0.00046 0.00007 0.00020 0.00004 0.00005 -0.00008 -0.00008 -0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00010 -0.00006 -0.00008 -0.00014 0.00016 0.00001 0.00007 -0.00016 0.00001 0.00001 -0.00003 0.00002 0.00023 -0.00027 -0.00020 0.00006 0.00010 0.00004 -0.00013 0.00010 0.00010 -0.00004 -0.00003 0.00000 -0.00004 -0.00003 0.00001 -0.00002 0.00003 0.00005 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00006 0.00001 0.00003 -0.00004 0.00003 -0.00008 0.00006 0.00001 -0.00005 0.00004 -0.00005 -0.00014 0.00003 0.00007 0.00004 0.00005 0.00163 0.00150 0.00151 0.00074 0.00076 0.00061 -0.00079 -0.00056 -0.00068 -0.00177 -0.00174 -0.00191 0.00069 0.00066 0.00177 0.00179 0.00181 0.00004 0.00005 -0.00007 -0.00006 -0.00019 -0.00026 -0.00013 -0.00005 -0.00012 0.00002 -0.00023 -0.00030 -0.00017 -0.00081 -0.00075 -0.00080 -0.00067 -0.00061 -0.00066 -0.00045 -0.00039 -0.00044 0.00000 0.00004 0.00003 0.00007 0.00004 0.00007 0.00002 0.00004 -0.00002 -0.00004 -0.00006 -0.00007 -0.00007 0.00004 -0.00010 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00007 -0.00004 0.00008 -0.00003 3.88780 3.23611 3.32522 3.24897 2.86878 2.65562 2.80624 2.44329 2.44332 2.79283 2.89641 2.89022 2.09566 2.08887 2.08606 2.08516 2.08817 2.08430 2.08525 2.67788 2.67620 2.65659 2.06624 2.65399 2.06596 2.66973 2.67238 2.06533 2.06511 2.07771 2.08474 2.08912 2.07539 2.05081 2.06453 1.73605 1.77695 1.69206 2.08775 2.17236 2.06434 2.16269 2.06065 2.05984 1.91793 1.81085 1.86525 1.99172 1.93161 1.93867 1.91289 1.94679 1.92703 1.88715 1.89799 1.89087 1.91310 1.93839 1.92799 1.89433 1.89455 1.89459 2.14998 2.01732 2.11535 2.08151 2.09999 2.10154 2.08767 2.07673 2.11879 2.07871 2.07836 2.12611 2.08046 2.11978 2.08294 2.07522 2.12250 2.08544 1.82320 1.91866 1.93471 1.92828 1.92771 1.92888 0.69050 2.93891 -1.61262 0.88069 -1.38383 3.09711 0.83886 -3.13466 -1.36783 1.27104 -2.87578 -0.82570 0.50429 -2.67198 -2.94697 1.26715 -0.87058 -0.00125 -3.14131 3.14021 0.00016 3.09700 -1.09685 1.00661 1.07174 -3.12210 -1.01864 -1.13020 0.95915 3.06261 3.11354 1.02044 -1.08279 -1.08295 3.10714 1.00391 1.11529 -0.97781 -3.08104 3.11259 -0.01064 0.00757 -3.11566 -3.10748 0.03333 0.00018 3.14099 -0.00712 3.13970 3.11609 -0.02027 -0.00812 -3.14140 3.13428 0.00100 -3.14091 -0.00443 -0.00090 3.13558 -3.13456 -0.00111 0.00861 -3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000018 0.004270 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205901e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 2 3 4 5 9 12 18 8 8 15 10 11 19 20 21 22 23 24 25 13 14 16 26 17 27 16 17 28 29 30 31 32 2.0576 1.7125 1.7595 1.7192 1.5179 1.4053 1.4849 1.2929 1.2929 1.4779 1.5328 1.5295 1.109 1.1054 1.1039 1.1034 1.105 1.103 1.1035 1.4171 1.4162 1.4058 1.0934 1.4044 1.0933 1.4128 1.4141 1.0929 1.0928 1.0995 1.1032 1.1055 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 3 3 4 2 2 2 6 6 7 3 3 3 10 10 11 9 9 9 20 20 21 9 9 9 23 23 24 4 4 13 12 12 16 12 12 17 8 8 16 13 13 15 14 14 15 5 5 5 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 9 12 18 7 15 15 10 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 14 14 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 30 31 32 31 32 32 118.9055 117.5065 118.2935 99.476 101.8026 96.9472 119.6157 124.4765 118.2776 123.9127 118.0684 118.0189 109.876 103.7693 106.8827 114.1135 110.6672 111.0755 109.6083 111.5372 110.405 108.1278 108.7489 108.339 109.6147 111.0634 110.4653 108.5378 108.548 108.5492 123.1836 115.5837 121.2023 119.2611 120.3197 120.4108 119.6136 118.9852 121.4012 119.1009 119.0796 121.8194 119.2001 121.4591 119.3402 118.9004 121.6134 119.4846 104.4645 109.9396 110.8488 110.4784 110.4471 110.5136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 3 11 11 11 19 19 19 3 3 3 10 10 10 19 19 19 4 4 14 14 4 4 13 13 12 12 26 26 12 12 27 27 8 8 17 17 8 8 16 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 3 3 4 4 4 5 5 5 9 9 9 12 12 18 18 18 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 9 9 9 12 12 12 18 18 18 10 11 19 13 14 30 31 32 16 17 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 39.4696 168.3013 -92.4828 50.4179 -79.3309 177.4167 48.1081 -179.5707 -78.332 72.9269 -164.6702 -47.2 28.8545 -153.1311 -168.9504 72.4994 -49.984 -0.0741 -179.9864 179.9248 0.0124 177.4557 -62.8296 57.6821 61.4089 -178.8764 -58.3647 -64.7422 54.9725 175.4843 178.4393 58.5097 -61.9938 -62.0096 178.0608 57.5573 63.9275 -56.002 -176.5055 178.338 -0.6118 0.4319 -178.5179 -178.0477 1.9058 0.0095 179.963 -0.4067 179.8939 178.5421 -1.1572 -0.4613 -179.9913 179.5863 0.0563 -179.9595 -0.2537 -0.0496 179.6562 -179.6012 -0.0611 0.4889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:10,11,18,16,17,13,14,9,15,12,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s4;s12;s12;s8;s13s15;s14s15;s5;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.950333 0.000000 3.059202 1.627032 0.000000 3.049477 1.621198 2.525480 0.000000 3.038070 1.628558 2.511254 2.508423 0.000000 7.299269 7.172996 7.159974 6.276268 8.638470 0.000000 7.760666 7.509664 7.842045 6.275166 8.769418 2.195312 0.000000 6.899919 6.663372 6.854537 5.570855 8.028167 1.254866 1.254846 0.000000 3.496376 2.635994 1.417485 3.880334 3.177315 8.136108 9.039338 7.979995 0.000000 3.959770 3.076135 2.396255 4.452630 2.812040 9.488280 10.206256 9.220446 1.521021 0.000000 4.890987 3.942533 2.396414 4.876653 4.476024 8.295357 9.413641 8.296465 1.521154 2.520205 0.000000 3.600122 2.672204 3.256463 1.368816 3.851085 4.934380 4.933245 4.202038 4.610171 5.485733 5.394512 0.000000 3.722384 3.092593 3.157626 2.386691 4.554774 4.122730 4.721485 3.714449 4.324916 5.508994 4.873042 1.391171 0.000000 4.638591 3.876112 4.610294 2.387232 4.825089 4.721645 4.120821 3.713813 5.983603 6.778062 6.750486 1.391151 2.416124 0.000000 5.652547 5.278149 5.544081 4.150975 6.613143 2.306008 2.305999 1.419881 6.737027 7.905808 7.172621 2.782158 2.415905 2.416115 0.000000 4.833798 4.465459 4.478120 3.658517 5.935102 2.728712 3.570251 2.438271 5.549242 6.825433 5.910986 2.409433 1.394797 2.789862 1.394817 0.000000 5.570190 5.039950 5.598015 3.658935 6.145086 3.569496 2.726609 2.437069 6.920452 7.885438 7.534026 2.409438 2.789747 1.394942 1.394921 2.415997 0.000000 3.617494 2.638342 3.852532 3.013727 1.417847 9.210132 9.028030 8.449934 4.577735 4.097703 5.893616 4.317729 5.306200 4.952498 7.044576 6.608927 6.328595 0.000000 3.068874 2.877606 2.055983 4.244102 3.687200 8.007573 9.035016 7.937286 1.094951 2.152080 2.127253 4.828660 4.384117 6.205862 6.755344 5.513569 7.049235 4.992869 0.000000 4.787487 4.130483 3.342375 5.532119 3.855867 10.298899 11.147110 10.117512 2.164940 1.095586 2.688685 6.518135 6.428430 7.834427 8.841573 7.694553 8.902814 5.069160 2.570990 0.000000 3.391221 2.855794 2.781305 4.371522 2.421918 9.679139 10.277107 9.340773 2.178044 1.093516 3.468206 5.486523 5.651453 6.715749 7.999093 6.993966 7.879017 3.513708 2.435680 1.752298 0.000000 4.559990 3.268193 2.596801 4.374619 2.615102 9.729525 10.296283 9.373956 2.176085 1.095085 2.889726 5.502277 5.701145 6.710354 8.028274 7.044708 7.883794 3.832486 3.067092 1.773300 1.773543 0.000000 5.500061 4.789719 3.354984 5.874863 5.211432 9.157738 10.385166 9.238126 2.174508 2.792499 1.094090 6.422881 5.857593 7.793603 8.153757 6.852069 8.566150 6.615542 2.479810 2.512654 3.728032 3.303112 0.000000 5.025926 4.191579 2.644217 4.909875 5.043116 7.443017 8.720271 7.559634 2.161503 3.469870 1.095368 5.145422 4.378738 6.474347 6.543969 5.230659 7.078314 6.439417 2.466846 3.719334 4.307870 3.859710 1.778394 0.000000 5.528160 4.241011 2.669929 4.956217 4.523268 8.602991 9.591017 8.530615 2.168127 2.788431 1.095548 5.537051 5.167115 6.820139 7.387910 6.219560 7.648354 5.903283 3.050718 3.004201 3.834403 2.728332 1.779727 1.757369 0.000000 3.405775 2.798864 2.453680 2.663706 4.321707 4.750259 5.662426 4.566048 3.424094 4.739017 3.898866 2.173392 1.083605 3.411632 3.383192 2.129346 3.872805 5.306509 3.422995 5.573864 4.975759 5.048939 4.839093 3.369753 4.318091 0.000000 5.003358 4.165192 5.095701 2.633426 4.782989 5.680549 4.776477 4.587030 6.481263 7.067689 7.345963 2.156000 3.401962 1.086373 3.399286 3.876231 2.152349 4.616677 6.776685 8.154288 6.919258 6.891979 8.388785 7.199625 7.336208 4.316586 0.000000 5.293779 5.077751 4.844798 4.517761 6.612930 2.461560 3.946671 2.699349 5.712943 7.109610 5.880053 3.381490 2.133361 3.876498 2.175784 1.087110 3.414175 7.417229 5.571518 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5.590510 5.259900 7.268524 6.843504 6.576347 1.092573 5.126421 5.377266 3.673395 4.438230 7.019189 6.888031 6.543487 5.589067 4.944286 7.627542 7.192184 1.777580 1.790190 0.000000 0.6757991 0.1702333 0.1522334 -18.79271 -18.79269 -14.21429 -10.01114 -9.97551 -9.97517 -9.96415 -9.94494 -9.94362 -9.94021 -9.93645 -9.89734 -9.88818 -7.67503 -6.51664 -5.70024 -5.68758 -5.68736 -4.73296 -4.73197 -4.73165 -1.14382 -1.06482 -1.01206 -0.99182 -0.97300 -0.83805 -0.77441 -0.74809 -0.72356 -0.71603 -0.67497 -0.66504 -0.63866 -0.60934 -0.59433 -0.57141 -0.54658 -0.51485 -0.50355 -0.49356 -0.49017 -0.47579 -0.44901 -0.43800 -0.43389 -0.43223 -0.42764 -0.42608 -0.41712 -0.40982 -0.39631 -0.38906 -0.36989 -0.36106 -0.35590 -0.34870 -0.34125 -0.33488 -0.32636 -0.31128 -0.29763 -0.28291 -0.27507 -0.27173 -0.26310 -0.25951 -0.25571 -0.23508 -0.23336 -0.23255 -0.13206 -0.07171 -0.05046 -0.03405 -0.00443 -0.00103 0.04840 0.06541 0.08193 0.08905 0.09064 0.09675 0.10204 0.11290 0.11671 0.12395 0.13049 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74110 1.22728 0.97810 1.00926 1.07553 0.91708 1.80450 1.80447 1.78682 0.21031 0.21038 0.21292 0.77098 0.76958 0.55543 0.85011 0.86321 0.34491 0.74223 1.22733 0.95380 1.02591 1.01692 0.40493 1.82879 1.82992 1.83416 0.16614 0.16571 0.16156 0.54099 0.55488 0.65664 0.42084 0.38675 0.29539 1.13222 0.85952 0.92400 0.94238 1.18321 1.07171 1.23068 0.39977 0.29227 0.43478 1.13211 0.85961 0.91830 0.92542 1.01593 1.27016 1.23219 0.22931 0.48767 0.43975 1.13223 0.85952 0.92816 0.92807 1.17470 1.02245 1.28411 0.43102 0.22371 0.46501 1.13267 0.85889 0.98515 0.92024 1.36398 0.92423 1.03329 0.43761 0.19727 0.34994 1.13267 0.85889 0.98500 0.92035 1.12104 1.14671 1.05396 0.30336 0.32144 0.36168 1.15952 0.83050 0.89802 0.58228 1.02238 0.96898 0.98117 0.16124 0.07815 0.28875 1.17439 0.81415 0.75034 0.48962 0.78153 0.83894 0.94958 0.02379 0.00866 0.12983 1.17419 0.81429 0.72820 0.67458 0.87591 0.92506 0.93971 0.13595 0.16651 0.23614 1.17420 0.81429 0.72764 0.67824 0.93506 0.88053 0.91709 0.22155 0.14246 0.19422 1.17441 0.81399 0.78246 0.24529 0.77415 0.95246 0.82876 -0.09818 -0.09148 0.17866 1.17429 0.81405 0.75380 0.52382 0.95200 0.91262 0.79297 0.07457 0.06237 0.23603 1.17431 0.81408 0.75149 0.53978 0.91372 0.93779 0.79688 0.02805 0.16669 0.22982 1.17426 0.81399 0.76956 0.30127 0.81682 0.94398 0.87107 -0.07607 -0.19670 0.18653 1.17436 0.81400 0.75604 0.55864 0.91916 0.95369 0.75441 0.07625 0.15555 0.20231 1.17436 0.81406 0.75750 0.54186 0.95298 0.92073 0.75467 0.13114 0.09488 0.20008 1.17427 0.81440 0.74839 0.65536 0.99509 0.68313 0.99127 0.20502 0.03668 0.18663 0.52050 0.24926 0.51276 0.27212 0.51380 0.23983 0.50921 0.25068 0.51140 0.27038 0.51328 0.25910 0.51120 0.25966 0.51302 0.19254 0.51322 0.22095 0.50976 0.19956 0.50973 0.19674 0.51466 0.23747 0.51621 0.24004 0.51527 0.24550 6.2894 -1.6549 -1.5800 6.6926 -142.5664 -105.9407 -127.6983 7.4161 0.1742 2.5385 -17.1646 19.4611 -2.2965 7.4161 0.1742 2.5385 114.0439 -11.5503 -68.7126 -0.4600 -25.3082 -32.9086 -62.0871 9.4840 -26.7334 5.0146 -7979.5589 -1450.3266 -668.6865 189.8484 -86.5701 6.2929 61.5277 -142.4549 40.1701 -1313.3107 -1272.8857 -377.7932 4.9829 -25.6210 7.9814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:10,11,18,16,17,13,14,9,15,12,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s4;s12;s12;s8;s13s15;s14s15;s5;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057614 0.000000 3.251602 1.712508 0.000000 3.267065 1.759494 2.649650 0.000000 3.247008 1.719240 2.663249 2.604492 0.000000 7.512090 7.397521 7.432850 6.395733 8.880047 0.000000 8.033110 7.735559 8.096005 6.361811 8.951857 2.282233 0.000000 7.140627 6.883791 7.110983 5.668121 8.235504 1.292912 1.292924 0.000000 3.642552 2.793857 1.517853 4.100387 3.561712 8.310460 9.255982 8.174126 0.000000 4.232706 3.370291 2.497033 4.850037 3.409468 9.756639 10.554979 9.533480 1.532757 0.000000 4.961798 4.016477 2.397560 4.935415 4.824757 8.213322 9.368978 8.231886 1.529479 2.569858 0.000000 3.776953 2.805321 3.393915 1.405258 3.979726 5.005298 5.005303 4.265631 4.764457 5.806499 5.344280 0.000000 3.866200 3.254146 3.366790 2.482477 4.759981 4.180279 4.807634 3.778972 4.464166 5.769089 4.791963 1.417077 0.000000 4.864159 4.014682 4.742993 2.387266 4.904241 4.804560 4.177994 3.776118 6.157438 7.130802 6.706919 1.416171 2.468393 0.000000 5.844608 5.438688 5.737302 4.190469 6.759697 2.377843 2.377240 1.477941 6.885737 8.182956 7.075225 2.787693 2.431048 2.427328 0.000000 4.996747 4.641121 4.705685 3.745253 6.141351 2.774966 3.651124 2.492228 5.693089 7.075812 5.816908 2.435530 1.405791 2.837933 1.412767 0.000000 5.808873 5.204947 5.771295 3.684113 6.254594 3.652635 2.774230 2.493139 7.099835 8.224338 7.473304 2.437947 2.844314 1.404426 1.414150 2.470315 0.000000 3.657171 2.753093 4.073510 3.283704 1.484892 9.517220 9.318058 8.748768 4.939277 4.679703 6.273466 4.594755 5.588410 5.211963 7.295255 6.885799 6.585575 0.000000 3.064487 2.900242 2.124003 4.331594 3.958994 8.081781 9.145378 8.023799 1.108977 2.186097 2.188379 4.843357 4.388176 6.250740 6.788957 5.539081 7.108382 5.171333 0.000000 4.920368 4.367552 3.456411 5.896752 4.456388 10.454794 11.408236 10.334027 2.169870 1.105370 2.834689 6.779793 6.604784 8.136096 9.033335 7.849550 9.176034 5.643288 2.550758 0.000000 3.697528 3.051807 2.788496 4.677963 2.836037 9.981219 10.632499 9.668431 2.193226 1.103902 3.526740 5.758752 5.896291 7.021244 8.274434 7.251162 8.193298 3.891227 2.516759 1.788787 0.000000 4.992110 3.731320 2.729594 4.958145 3.425976 10.099134 10.777661 9.809137 2.178583 1.103421 2.822645 5.995664 6.092069 7.244571 8.438819 7.411061 8.383348 4.736928 3.101055 1.795396 1.789592 0.000000 5.574817 4.897424 3.382294 5.967705 5.647901 8.975663 10.278640 9.100693 2.166803 2.838593 1.105004 6.372153 5.737301 7.752056 8.004641 6.692336 8.483128 7.062046 2.548293 2.655844 3.846395 3.198291 0.000000 4.998793 4.161784 2.622712 4.812471 5.263815 7.240041 8.528767 7.352915 2.183674 3.522501 1.102965 4.926456 4.139980 6.257526 6.294420 4.991246 6.850347 6.680681 2.518567 3.844212 4.360341 3.823646 1.792357 0.000000 5.641691 4.342942 2.644535 5.054237 4.867056 8.595563 9.606489 8.533946 2.176499 2.816634 1.103469 5.551604 5.167257 6.831402 7.358388 6.205096 7.644864 6.350649 3.103251 3.181939 3.825934 2.619940 1.792880 1.791237 0.000000 3.477564 2.916601 2.665324 2.748040 4.530785 4.843961 5.780010 4.663846 3.527433 4.926400 3.810370 2.183581 1.093404 3.456681 3.427780 2.174379 3.937461 5.548201 3.395023 5.677024 5.152063 5.338292 4.702614 3.148567 4.316916 0.000000 5.210283 4.246737 5.158164 2.571929 4.768119 5.786350 4.858130 4.672847 6.627129 7.412240 7.292089 2.168236 3.447434 1.093255 3.431638 3.930746 2.183480 4.829218 6.796517 8.466845 7.198631 7.438775 8.356286 6.972149 7.328849 4.343575 0.000000 5.482745 5.311119 5.159629 4.658212 6.900527 2.428265 3.972230 2.688505 5.915616 7.386519 5.851213 3.438777 2.185041 3.930423 2.168762 1.092921 3.449384 7.735549 5.669765 8.044252 7.657713 7.788519 6.606505 4.904221 6.328796 2.529745 5.023425 0.000000 6.739147 6.158415 6.797127 4.570705 7.075058 3.975747 2.430295 2.691938 8.158164 9.239721 8.535836 3.440949 3.936722 2.185324 2.171474 3.450092 1.092807 7.260055 8.182086 10.213302 9.172815 9.359144 9.556384 7.917110 8.663093 5.029907 2.546875 4.334002 0.000000 4.595828 3.635303 4.703360 4.212190 2.056540 10.540768 10.309749 9.761217 5.427504 4.874468 6.731022 5.570867 6.569639 6.160583 8.300863 7.889932 7.553522 1.099483 5.772747 5.775211 4.055805 4.773563 7.457843 7.271603 6.696137 6.480435 5.700478 8.734382 8.193843 0.000000 4.086379 3.095543 4.484423 3.003752 2.130557 9.099410 8.663292 8.219394 5.583138 5.524796 6.814520 4.207016 5.391750 4.548015 6.794566 6.589167 5.920081 1.103204 5.830259 6.544935 4.841564 5.518617 7.698410 7.090975 6.841232 5.566639 3.994896 7.531574 6.481506 1.809595 0.000000 3.143752 2.932487 4.423886 3.724604 2.143720 9.607877 9.489569 8.892032 5.108599 4.874465 6.552351 4.894681 5.764958 5.546137 7.474228 7.021966 6.846572 1.105511 5.110234 5.733207 3.956264 5.157954 7.256081 6.933428 6.800425 5.680383 5.249352 7.816030 7.535064 1.811150 1.814934 0.000000 0.6046041 0.1619809 0.1436974 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 8834 LenP2D= 26966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1557.79563079380 -1557.99929219987 -0.203661406074 -1558.29879343923 -0.299501239355 -1558.32677522923 -0.027981790004 -1558.35003938599 -0.023264156764 -1558.34949657656 0.000542809437 -1558.35138625062 -0.001889674063 -1558.35313970516 -0.001753454540 -1558.35315207755 -0.000012372385 -1558.35340583694 -0.000253759391 -1558.35340650775 -0.000000670817 -1558.35340690933 -0.000000401580 -1558.35340744335 -0.000000534019 -1558.35340772160 -0.000000278242 -1558.35340774937 -0.000000027772 -1558.35340775090 -0.000000001532 -1558.35340775099 -0.000000000092 -1558.35340775096 0.000000000035 -1558.35340775101 -0.000000000057 -1558.35340775 19 1.554338428510e+03 -6.996622943081e+03 2.222021971290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47442960e+00 -6.51105070e-01 -6.21604685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004709914 0.000072971 0.049686261 0.015035026 0.007193352 0.028052957 -0.027292546 0.019837745 -0.034140784 -0.025775676 -0.032687033 -0.036823630 0.027949284 -0.002762860 -0.027646663 -0.002785544 0.050182191 0.014028239 -0.033226877 -0.039188571 -0.010414478 -0.001469667 0.000577873 0.000237316 0.036681674 0.027145586 0.006850780 0.014859984 0.002774179 0.004087272 -0.010627117 -0.000982422 -0.007300168 -0.005173056 0.005434025 0.002112170 -0.007807735 0.016224757 0.005230606 -0.003096546 -0.012132919 -0.003951007 0.020611785 -0.006249075 -0.001819217 0.007830745 0.013507884 0.003324361 -0.001642839 -0.016277706 -0.005620569 0.002131011 -0.028834973 0.001479935 -0.002058954 -0.000122993 0.010940480 0.003762454 0.005888019 0.000560408 0.000409622 -0.005306322 0.002793290 -0.001009727 -0.001463273 -0.004306560 0.004295197 0.001662393 0.003471079 -0.005177266 0.004213620 0.001581264 0.002797349 -0.001714500 -0.005714369 0.007021995 0.001732909 -0.000483211 0.002908096 -0.004238330 -0.000922399 -0.006173389 0.002560524 0.000905950 -0.006490197 0.001271411 0.000569190 0.004829322 0.001429114 -0.002854829 -0.006175456 -0.005178935 -0.002916017 -0.000431037 -0.004568640 0.009002345 0.050182191 0.015032706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1558.39766263285 -1558.39767850160 -0.000015868748 -1558.39767796943 0.000000532167 -1558.39767867967 -0.000000710241 -1558.39767867130 0.000000008368 -1558.39767871581 -0.000000044507 -1558.39767872031 -0.000000004497 -1558.39767872069 -0.000000000383 -1558.39767872074 -0.000000000053 -1558.39767872 9 1.552493496412e+03 -6.877659929690e+03 2.164069624319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.085651 -76.536149 -18.832558 -18.820218 -18.818718 -18.797035 -18.797005 -14.208604 -10.007288 -9.986372 -9.976765 -9.969365 -9.945330 -9.944920 -9.940878 -9.940029 -9.907239 -9.904710 -7.686238 -6.504829 -5.712699 -5.698879 -5.698610 -4.721300 -4.720817 -4.720743 -1.105982 -1.010203 -0.970740 -0.954535 -0.950440 -0.821250 -0.749494 -0.735198 -0.716685 -0.702040 -0.658796 -0.645448 -0.642858 -0.597466 -0.580935 -0.552249 -0.534188 -0.505785 -0.488583 -0.486209 -0.466081 -0.462962 -0.436875 -0.431205 -0.427016 -0.424490 -0.424090 -0.417069 -0.412579 -0.404478 -0.389509 -0.387052 -0.365417 -0.361502 -0.353523 -0.345868 -0.337659 -0.333279 -0.319078 -0.315664 -0.305614 -0.280770 -0.277245 -0.268417 -0.260235 -0.254524 -0.246624 -0.235879 -0.235375 -0.233738 -0.135924 -0.099160 -0.070990 -0.054158 -0.039984 -0.027743 0.005856 0.049841 0.056065 0.074508 0.077776 0.082477 0.085652 0.100204 0.103944 0.108919 0.123696 0.129224 0.135523 0.138224 0.146721 0.153112 0.157300 0.159862 0.160545 0.169731 0.177546 0.179190 0.187888 0.196638 0.202187 0.207283 0.226831 0.229825 0.244892 0.250268 0.254414 0.265403 0.274310 0.286864 0.293191 0.301779 0.309797 0.310787 0.314455 0.319247 0.321723 0.328930 0.339455 0.344478 0.358814 0.364043 0.375047 0.377302 0.384126 0.398642 0.407719 0.413287 0.428065 0.439314 0.448086 0.455607 0.471842 0.480484 0.499688 0.518408 0.531500 0.537622 0.548758 0.573176 0.583034 0.595274 0.598285 0.610840 0.622395 0.625408 0.653357 0.659320 0.678040 0.678098 0.694146 0.733098 0.746228 0.759635 0.780673 0.797251 0.813430 0.824481 0.856986 0.859581 0.873354 0.883958 0.896487 0.905960 0.923304 0.936939 0.957368 0.982593 0.988561 1.020222 1.024348 1.038033 1.044828 1.058523 1.083969 1.094349 1.097039 1.104523 1.127777 1.164009 1.198411 1.220259 1.243782 1.286407 1.311095 1.363506 1.435068 1.501629 1.539019 1.600589 1.742919 1.761859 4.560290 4.698242 4.738472 5.113747 5.127351 5.181489 6.243789 7.270790 22.221549 22.448786 22.472518 22.494300 22.541149 22.587624 22.607383 22.610673 22.673852 22.739798 31.345588 41.411485 41.445613 41.463739 41.538067 41.557419 166.609479 191.460114 121.096272 106.133173 29.116000 29.117616 29.117379 29.116637 29.117182 22.046896 15.957560 15.961577 15.954742 15.959177 15.954371 15.954730 15.954209 15.954481 15.956092 15.956169 18.392914 15.610343 17.448289 17.469707 17.469922 14.676631 14.675877 14.676469 2.493457 2.511073 2.641837 2.660347 2.816945 1.624421 1.867007 1.747135 1.642385 2.135435 1.906643 1.835563 1.590711 1.690559 1.912135 1.821276 1.522196 1.831074 2.239689 1.717093 1.698323 1.740306 1.990564 1.745284 1.532212 1.399534 1.425883 1.336611 1.226454 1.407607 1.604200 1.497294 1.359278 1.117617 1.600860 1.526494 1.371459 1.523719 1.831190 1.931180 2.043189 2.118902 2.157554 1.906435 1.726720 2.384648 1.707186 2.073014 2.369877 1.841758 2.483930 3.306457 1.456213 2.215909 2.389874 2.447836 2.537906 2.007232 2.240723 2.083495 1.601847 2.180899 1.459649 1.394507 1.243099 1.701514 1.655978 1.489491 1.364517 1.463314 1.628747 1.190749 1.380243 1.793780 1.665007 1.152897 1.311595 1.179304 1.435795 1.392937 1.708688 1.987669 1.494364 1.443881 1.886717 1.558193 1.410949 1.676761 1.578798 1.876744 1.771311 1.564485 1.689636 1.525776 1.456449 1.388112 1.465759 1.561252 2.102245 1.590547 1.624479 1.694349 1.731270 2.485965 1.865169 2.434787 2.187443 2.486134 2.146344 2.155884 2.204992 1.824226 2.571068 2.310455 2.274117 2.257172 2.279448 2.579465 2.274684 2.885153 2.978514 2.568937 2.415456 2.740144 2.322120 2.372914 2.656732 2.652586 2.523744 2.632877 2.338615 2.343263 2.732880 2.626549 2.678290 2.703990 2.595811 2.390144 2.538656 2.778093 2.888140 2.833112 2.825168 2.848451 2.924662 2.878862 2.906821 2.972555 2.887179 3.023446 2.785383 2.734407 2.630393 2.787311 2.694409 2.640593 2.977245 3.023072 2.731815 2.683884 2.850082 2.809292 2.773236 2.850657 2.717730 4.040228 3.062670 4.885943 4.814883 5.102774 5.363473 5.366059 11.802834 11.478037 11.468646 13.835967 13.838189 13.778572 25.416036 29.524893 57.409499 57.413813 57.391264 57.408366 57.406812 57.393748 57.374226 57.395973 57.397664 57.383317 80.066765 105.851645 105.851375 105.847314 105.842911 105.838670 431.486108 494.980830 1.552493496412D+03 PT3895.700S 2017-06-13T17:54:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.131975 0.787107 -0.470536 -0.510438 -0.448979 -0.203272 -0.205115 0.029013 0.039178 -0.670542 -0.685289 0.439484 -0.296523 -0.352626 0.395270 -0.364426 -0.342256 -0.490238 0.230244 0.215121 0.246366 0.240109 0.218225 0.227620 0.229142 0.294440 0.265833 0.290688 0.293525 0.247868 0.243749 0.239233 0.00000 -18.79703 -18.79701 -14.20860 -10.00729 -9.98637 -9.97676 -9.96936 -9.94533 -9.94492 -9.94088 -9.94003 -9.90724 -9.90471 -7.68624 -6.50483 -5.71270 -5.69888 -5.69861 -4.72130 -4.72082 -4.72074 -1.10598 -1.01020 -0.97074 -0.95453 -0.95044 -0.82125 -0.74949 -0.73520 -0.71668 -0.70204 -0.65880 -0.64545 -0.64286 -0.59747 -0.58093 -0.55225 -0.53419 -0.50579 -0.48858 -0.48621 -0.46608 -0.46296 -0.43687 -0.43121 -0.42702 -0.42449 -0.42409 -0.41707 -0.41258 -0.40448 -0.38951 -0.38705 -0.36542 -0.36150 -0.35352 -0.34587 -0.33766 -0.33328 -0.31908 -0.31566 -0.30561 -0.28077 -0.27724 -0.26842 -0.26024 -0.25452 -0.24662 -0.23588 -0.23537 -0.23374 -0.13592 -0.09916 -0.07099 -0.05416 -0.03998 -0.02774 0.00586 0.04984 0.05606 0.07451 0.07778 0.08248 0.08565 0.10020 0.10394 0.10892 0.12370 0.12922 0.13552 0.13822 0.14672 0.15311 0.15730 0.15986 0.16055 0.16973 0.17755 0.17919 0.18789 0.19664 0.20219 0.20728 0.22683 0.22982 0.24489 0.25027 0.25441 0.26540 0.27431 0.28686 0.29319 0.30178 0.30980 0.31079 0.31445 0.31925 0.32172 0.32893 0.33945 0.34448 0.35881 0.36404 0.37505 0.37730 0.38413 0.39864 0.40772 0.41329 0.42807 0.43931 0.44809 0.45561 0.47184 0.48048 0.49969 0.51841 0.53150 0.53762 0.54876 0.57318 0.58303 0.59527 0.59829 0.61084 0.62239 0.62541 0.65336 0.65932 0.67804 0.67810 0.69415 0.73310 0.74623 0.75963 0.78067 0.79725 0.81343 0.82448 0.85699 0.85958 0.87335 0.88396 0.89649 0.90596 0.92330 0.93694 0.95737 0.98259 0.98856 1.02022 1.02435 1.03803 1.04483 1.05852 1.08397 1.09435 1.09704 1.10452 1.12778 1.16401 1.19841 1.22026 1.24378 1.28641 1.31109 1.36351 1.43507 1.50163 1.53902 1.60059 1.74292 1.76186 4.56029 4.69824 4.73847 5.11375 5.12735 5.18149 6.24379 7.27079 22.22155 22.44879 22.47252 22.49430 22.54115 22.58762 22.60738 22.61067 22.67385 22.73980 31.34559 41.41148 41.44561 41.46374 41.53807 41.55742 166.60948 191.46011 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74115 1.22720 0.97909 1.00880 1.08569 0.91843 1.80445 1.80491 1.78345 0.21088 0.21078 0.21401 0.76199 0.76822 0.49870 0.89956 0.91193 0.37243 0.74234 1.22716 0.95603 1.02462 1.03289 0.46334 1.82688 1.82811 1.83107 0.16670 0.16620 0.16277 0.51060 0.52730 0.60435 0.40832 0.35781 0.30821 1.13250 0.85928 0.94442 0.96638 1.18346 1.02435 1.17265 0.43732 0.32274 0.43986 1.13238 0.85934 0.93966 0.94466 0.98144 1.24060 1.19439 0.25885 0.48010 0.45885 1.13247 0.85932 0.94603 0.94799 1.18354 0.98997 1.21444 0.46524 0.24975 0.46220 1.13276 0.85883 0.99088 0.93021 1.36361 0.89837 1.02419 0.45039 0.21082 0.35281 1.13276 0.85883 0.99085 0.93049 1.10946 1.12377 1.05279 0.31286 0.33314 0.36846 1.15966 0.83047 0.89474 0.64627 0.99860 0.94982 0.95999 0.16304 0.08997 0.28529 1.17457 0.81408 0.75432 0.53757 0.79597 0.78088 0.92671 0.03933 0.01912 0.13361 1.17423 0.81436 0.72818 0.67930 0.86090 0.92353 0.93621 0.11140 0.19657 0.22537 1.17423 0.81432 0.72737 0.68583 0.93088 0.87160 0.91544 0.21360 0.13307 0.19320 1.17450 0.81402 0.78155 0.30793 0.77122 0.92487 0.81688 -0.08787 -0.05255 0.17208 1.17434 0.81410 0.75224 0.53276 0.94190 0.89171 0.79800 0.08189 0.05666 0.23271 1.17436 0.81411 0.75222 0.55391 0.90323 0.92475 0.79717 0.01913 0.16152 0.23011 1.17437 0.81404 0.76732 0.35794 0.79115 0.92531 0.86375 -0.08771 -0.16762 0.17634 1.17439 0.81404 0.75648 0.56362 0.90960 0.93909 0.76242 0.06174 0.15019 0.20419 1.17439 0.81408 0.75737 0.55188 0.95172 0.90073 0.75917 0.12870 0.09376 0.19900 1.17439 0.81439 0.75134 0.67551 0.98451 0.67791 0.96009 0.20722 0.05305 0.17937 0.51311 0.25359 0.50674 0.27829 0.50888 0.25119 0.50672 0.25959 0.50661 0.28128 0.50911 0.25967 0.50719 0.25880 0.50984 0.21875 0.50947 0.22635 0.50595 0.20730 0.50614 0.20372 0.51090 0.23958 0.51118 0.24248 0.50796 0.25049 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.201675 0.855279 -0.482949 -0.490269 -0.450957 -0.212867 -0.213404 0.022137 0.023852 -0.650059 -0.659535 0.377372 -0.276306 -0.330504 0.385100 -0.335760 -0.330799 -0.477764 0.233303 0.214973 0.239930 0.233686 0.212113 0.231211 0.234014 0.271411 0.264176 0.286741 0.290139 0.249518 0.246341 0.241551 0.00000 2.80950819e+00 -4.88914918e-01 -3.05497329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1411 -1.2427 -0.7765 7.2899 -140.0311 -104.0169 -128.7231 9.2525 2.6455 1.1674 -15.7741 20.2401 -4.4661 9.2525 2.6455 1.1674 136.4211 -10.2930 -60.4394 10.7808 -22.9893 -26.3117 -63.7766 14.3079 -22.9619 0.1250 -8263.2461 -1581.1604 -709.7535 312.9087 -72.9978 52.5368 62.5127 -147.0149 43.6395 -1359.8324 -1345.7314 -417.2893 -11.5793 -14.7149 44.2591 0 -1558.3976787 8.961E-9 3.589E-5 -11.7276277,15.0480463,-3.3204186,6.8789755,1.9668696,0.8679518 C01 [X(C10H14N1O5P1S1)] 2.8095082 -0.4889149 -0.3054973 @ -0.000009227 -0.000019374 -0.000134321 0.000075897 0.000082543 0.000157180 -0.000109619 -0.000090840 0.000012685 -0.000067053 -0.000027533 -0.000045114 -0.000002425 0.000019806 -0.000017924 -0.000007803 0.000035732 -0.000004993 -0.000033582 -0.000021469 -0.000035763 0.000057369 -0.000025800 -0.000007089 0.000117495 0.000083339 0.000039395 -0.000014270 -0.000006960 0.000015387 -0.000014317 -0.000019170 0.000008723 0.000023577 0.000002459 -0.000010111 -0.000009113 0.000005844 -0.000003178 -0.000003670 0.000001666 -0.000010846 -0.000012198 0.000013297 -0.000009826 -0.000009089 -0.000001252 -0.000009270 0.000001978 -0.000003395 -0.000025021 0.000009741 -0.000040411 0.000010635 -0.000012658 -0.000007557 0.000008781 -0.000001811 0.000001958 0.000022113 -0.000001406 0.000000226 0.000009586 0.000009532 0.000004410 0.000019363 0.000002914 0.000001433 0.000023646 0.000004492 0.000001713 0.000017709 0.000009331 0.000001487 0.000022116 -0.000000121 -0.000004692 -0.000001272 0.000000762 0.000002969 -0.000014568 -0.000000846 -0.000001998 -0.000003006 0.000002254 0.000003214 -0.000019545 -0.000001257 0.000007870 -0.000001500 0.000002451 0.000005305 -0.000008873 -0.000007328 -0.000004821 -0.000005096 277.14946099999986 AuxInfo=1/0/N:10,11,18,16,17,13,14,9,15,12,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s4;s12;s12;s8;s13s15;s14s15;s5;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000084118 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14NO5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.14946099999986 0 1 AuxInfo=1/0/N:10,11,18,16,17,13,14,9,15,12,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s4;s12;s12;s8;s13s15;s14s15;s5;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21434.inp" -scrdir="/scratch/" chk=000084118-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084118 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 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000181 0.000046 0.106273 0.030064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.804725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.6991911904 224 512 224 76 76 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:10,11,18,16,17,13,14,9,15,12,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s4;s12;s12;s8;s13s15;s14s15;s5;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057614 0.000000 3.251602 1.712509 0.000000 3.267065 1.759494 2.649650 0.000000 3.247007 1.719239 2.663249 2.604492 0.000000 7.512089 7.397521 7.432850 6.395732 8.880046 0.000000 8.033110 7.735559 8.096006 6.361811 8.951856 2.282232 0.000000 7.140627 6.883791 7.110983 5.668121 8.235503 1.292912 1.292924 0.000000 3.642553 2.793858 1.517852 4.100387 3.561712 8.310460 9.255982 8.174125 0.000000 4.232705 3.370290 2.497032 4.850036 3.409467 9.756638 10.554979 9.533479 1.532757 0.000000 4.961798 4.016477 2.397559 4.935414 4.824757 8.213322 9.368978 8.231886 1.529478 2.569858 0.000000 3.776953 2.805321 3.393916 1.405259 3.979726 5.005297 5.005302 4.265630 4.764458 5.806499 5.344280 0.000000 3.866200 3.254146 3.366790 2.482477 4.759980 4.180279 4.807635 3.778972 4.464166 5.769088 4.791962 1.417076 0.000000 4.864159 4.014683 4.742994 2.387266 4.904240 4.804560 4.177994 3.776117 6.157438 7.130801 6.706919 1.416171 2.468393 0.000000 5.844608 5.438688 5.737302 4.190468 6.759696 2.377843 2.377240 1.477941 6.885737 8.182955 7.075225 2.787692 2.431048 2.427327 0.000000 4.996747 4.641121 4.705685 3.745253 6.141350 2.774966 3.651124 2.492228 5.693089 7.075811 5.816909 2.435529 1.405791 2.837933 1.412767 0.000000 5.808874 5.204947 5.771296 3.684114 6.254594 3.652635 2.774230 2.493138 7.099835 8.224338 7.473304 2.437947 2.844314 1.404427 1.414150 2.470315 0.000000 3.657171 2.753093 4.073510 3.283704 1.484892 9.517219 9.318059 8.748768 4.939278 4.679702 6.273466 4.594756 5.588410 5.211963 7.295255 6.885799 6.585576 0.000000 3.064487 2.900242 2.124003 4.331593 3.958994 8.081780 9.145377 8.023799 1.108977 2.186097 2.188379 4.843357 4.388175 6.250740 6.788957 5.539081 7.108382 5.171333 0.000000 4.920368 4.367552 3.456410 5.896752 4.456388 10.454794 11.408236 10.334027 2.169870 1.105370 2.834689 6.779793 6.604783 8.136095 9.033335 7.849550 9.176034 5.643288 2.550758 0.000000 3.697528 3.051807 2.788496 4.677963 2.836037 9.981219 10.632499 9.668431 2.193227 1.103902 3.526740 5.758752 5.896291 7.021244 8.274434 7.251162 8.193299 3.891227 2.516759 1.788787 0.000000 4.992110 3.731320 2.729594 4.958145 3.425977 10.099134 10.777662 9.809136 2.178583 1.103421 2.822645 5.995665 6.092069 7.244571 8.438819 7.411062 8.383349 4.736929 3.101056 1.795395 1.789593 0.000000 5.574818 4.897425 3.382294 5.967705 5.647901 8.975663 10.278640 9.100693 2.166803 2.838594 1.105005 6.372153 5.737301 7.752056 8.004642 6.692337 8.483129 7.062046 2.548294 2.655844 3.846396 3.198291 0.000000 4.998793 4.161784 2.622711 4.812471 5.263815 7.240041 8.528767 7.352915 2.183673 3.522500 1.102965 4.926455 4.139980 6.257526 6.294421 4.991247 6.850347 6.680681 2.518567 3.844211 4.360341 3.823646 1.792357 0.000000 5.641691 4.342943 2.644535 5.054236 4.867056 8.595563 9.606489 8.533946 2.176498 2.816634 1.103468 5.551604 5.167257 6.831402 7.358388 6.205097 7.644865 6.350649 3.103251 3.181939 3.825934 2.619940 1.792880 1.791237 0.000000 3.477564 2.916601 2.665325 2.748039 4.530784 4.843961 5.780010 4.663845 3.527433 4.926400 3.810370 2.183581 1.093403 3.456681 3.427780 2.174379 3.937461 5.548201 3.395023 5.677023 5.152063 5.338292 4.702614 3.148567 4.316916 0.000000 5.210283 4.246737 5.158165 2.571930 4.768119 5.786349 4.858130 4.672847 6.627129 7.412239 7.292089 2.168236 3.447435 1.093256 3.431638 3.930746 2.183481 4.829219 6.796517 8.466845 7.198631 7.438776 8.356287 6.972149 7.328850 4.343575 0.000000 5.482746 5.311119 5.159630 4.658212 6.900527 2.428264 3.972230 2.688504 5.915617 7.386519 5.851213 3.438777 2.185042 3.930423 2.168763 1.092922 3.449384 7.735550 5.669765 8.044253 7.657713 7.788520 6.606505 4.904222 6.328797 2.529745 5.023426 0.000000 6.739147 6.158415 6.797127 4.570706 7.075058 3.975747 2.430296 2.691939 8.158165 9.239721 8.535837 3.440949 3.936722 2.185324 2.171474 3.450092 1.092807 7.260056 8.182087 10.213302 9.172815 9.359144 9.556385 7.917111 8.663093 5.029907 2.546875 4.334002 0.000000 4.595827 3.635303 4.703360 4.212190 2.056541 10.540768 10.309749 9.761217 5.427504 4.874468 6.731022 5.570868 6.569639 6.160583 8.300863 7.889932 7.553523 1.099483 5.772747 5.775211 4.055805 4.773564 7.457844 7.271603 6.696137 6.480436 5.700479 8.734382 8.193843 0.000000 4.086378 3.095542 4.484423 3.003752 2.130557 9.099409 8.663292 8.219394 5.583138 5.524795 6.814519 4.207016 5.391750 4.548015 6.794565 6.589166 5.920081 1.103204 5.830258 6.544935 4.841564 5.518617 7.698410 7.090974 6.841232 5.566639 3.994896 7.531574 6.481505 1.809595 0.000000 3.143751 2.932487 4.423887 3.724604 2.143720 9.607876 9.489569 8.892032 5.108600 4.874465 6.552351 4.894682 5.764957 5.546137 7.474227 7.021966 6.846572 1.105511 5.110235 5.733207 3.956265 5.157955 7.256082 6.933428 6.800425 5.680383 5.249352 7.816030 7.535063 1.811150 1.814934 0.000000 C10H14NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:10,11,18,16,17,13,14,9,15,12,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.1,13.1,17.4,18.1/rA:32S1P4OOOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s4;s12;s12;s8;s13s15;s14s15;s5;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6046042 0.1619809 0.1436974 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= 10440 NPrTT= 51778 LenC2= 8834 LenP2D= 26966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1557.81665255835 -1558.01930655253 -0.202653994183 -1558.30846612236 -0.289159569826 -1557.75368981847 0.554776303893 -1558.33807375569 -0.584383937219 -1558.38717499353 -0.049101237843 -1558.39126127532 -0.004086281795 -1558.39779707212 -0.006535796793 -1558.39785336669 -0.000056294569 -1558.39786315686 -0.000009790167 -1558.39786662556 -0.000003468700 -1558.39767912747 0.000187498084 -1558.39768006459 -0.000000937120 -1558.39767971012 0.000000354476 -1558.39768012969 -0.000000419573 -1558.39768018672 -0.000000057028 -1558.39768019255 -0.000000005834 -1558.39768019318 -0.000000000629 -1558.39768019328 -0.000000000096 -1558.39768019328 -0.000000000005 -1558.39768019326 0.000000000021 -1558.39768019 21 1.552493468708e+03 -6.877660157172e+03 2.164069817081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237429. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 6.11D+02 1.38D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 4.77D+02 4.80D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 1.85D+00 1.90D-01. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 1.48D-03 3.88D-03. 72 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 2.29D-07 6.12D-05. 17 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 2.02D-11 6.13D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 4.16D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.083 -6.105 175.279 -0.773 14.726 131.744 442.924 -8.166 365.413 -8.785 67.250 311.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1958.300S 2017-06-14T21:55:01.000+02:00 -88.08567 -76.53615 -18.83255 -18.82021 -18.81872 -18.79704 -18.79701 -14.20860 -10.00729 -9.98637 -9.97676 -9.96935 -9.94533 -9.94492 -9.94088 -9.94003 -9.90723 -9.90471 -7.68625 -6.50483 -5.71271 -5.69889 -5.69862 -4.72130 -4.72082 -4.72074 -1.10598 -1.01020 -0.97074 -0.95453 -0.95044 -0.82125 -0.74949 -0.73519 -0.71668 -0.70204 -0.65879 -0.64545 -0.64286 -0.59746 -0.58093 -0.55225 -0.53419 -0.50578 -0.48858 -0.48621 -0.46608 -0.46296 -0.43687 -0.43120 -0.42701 -0.42448 -0.42408 -0.41706 -0.41258 -0.40448 -0.38951 -0.38705 -0.36542 -0.36150 -0.35352 -0.34587 -0.33766 -0.33328 -0.31908 -0.31566 -0.30561 -0.28077 -0.27724 -0.26842 -0.26023 -0.25452 -0.24663 -0.23588 -0.23538 -0.23374 -0.13592 -0.09916 -0.07099 -0.05416 -0.03998 -0.02777 0.00586 0.04985 0.05606 0.07451 0.07777 0.08247 0.08565 0.10020 0.10395 0.10892 0.12370 0.12922 0.13553 0.13822 0.14672 0.15312 0.15730 0.15986 0.16055 0.16974 0.17755 0.17919 0.18789 0.19664 0.20219 0.20729 0.22684 0.22983 0.24491 0.25029 0.25442 0.26541 0.27431 0.28687 0.29319 0.30177 0.30979 0.31080 0.31446 0.31926 0.32171 0.32894 0.33946 0.34448 0.35882 0.36405 0.37504 0.37730 0.38413 0.39864 0.40771 0.41328 0.42807 0.43929 0.44809 0.45558 0.47184 0.48049 0.49965 0.51840 0.53150 0.53761 0.54874 0.57317 0.58305 0.59526 0.59830 0.61083 0.62237 0.62537 0.65336 0.65930 0.67804 0.67809 0.69414 0.73311 0.74622 0.75960 0.78067 0.79727 0.81344 0.82448 0.85698 0.85957 0.87335 0.88396 0.89650 0.90597 0.92330 0.93695 0.95735 0.98260 0.98857 1.02020 1.02435 1.03803 1.04483 1.05852 1.08396 1.09435 1.09706 1.10452 1.12778 1.16401 1.19841 1.22027 1.24378 1.28640 1.31110 1.36349 1.43506 1.50163 1.53902 1.60058 1.74292 1.76185 4.56029 4.69825 4.73846 5.11375 5.12735 5.18149 6.24379 7.27078 22.22155 22.44879 22.47253 22.49430 22.54115 22.58762 22.60739 22.61068 22.67385 22.73980 31.34559 41.41149 41.44561 41.46374 41.53807 41.55742 166.60948 191.46010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.201487 0.854791 -0.482921 -0.490187 -0.450878 -0.212864 -0.213408 0.022138 0.023919 -0.650033 -0.659525 0.377421 -0.276264 -0.330516 0.385110 -0.335774 -0.330754 -0.477714 0.233315 0.214952 0.239937 0.233665 0.212095 0.231197 0.233997 0.271406 0.264167 0.286727 0.290119 0.249501 0.246323 0.241548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O O O N C C C C C C C C C C -0.201487 0.854791 -0.482921 -0.490187 -0.450878 -0.212864 -0.213408 0.022138 0.257233 0.038521 0.017763 0.377421 -0.004858 -0.066350 0.385110 -0.049046 -0.040635 0.259658 0.00000 2.81855564e+00 -3.60855906e-01 -3.88142440e-01 2.59082746e+02 -6.10506993e+00 1.75278522e+02 -7.73135145e-01 1.47255685e+01 1.31743813e+02 -7.2827 -4.1195 -0.0017 -0.0014 0.0003 8.3767 14.2727 16.5326 29.5666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7814 15.9883 29.5124 46.3639 54.9764 69.5253 84.9797 96.1719 109.2073 134.3987 150.2716 168.0612 178.2046 206.1977 219.8020 233.2044 257.6948 272.5502 291.3875 314.1004 347.9434 370.3331 414.0887 416.3984 435.6837 451.4100 489.1383 500.6554 518.2510 576.7680 624.1605 660.9109 673.3623 688.3293 699.1586 729.9910 777.4981 824.1939 826.4774 839.6737 858.4253 898.8928 929.6488 939.7754 960.4869 977.1695 986.2965 998.4513 1093.1310 1094.7144 1106.1148 1113.6893 1133.1634 1155.9179 1164.4440 1179.6591 1205.7803 1223.2805 1287.5979 1322.4380 1337.1473 1358.3652 1385.6751 1399.9175 1402.4704 1424.3029 1426.0277 1454.2685 1459.4204 1460.9816 1468.8950 1470.9195 1471.6453 1482.2765 1593.4430 1603.0834 2987.6849 2991.3587 2994.8291 2997.4377 3088.1266 3094.1387 3095.9912 3101.9587 3107.9796 3136.7982 3168.4930 3171.5888 3187.7039 3191.5964 4.9925 3.1938 4.1863 6.6817 3.3581 7.3880 4.4833 8.0248 7.0163 1.4982 2.0196 4.0976 1.1466 2.7517 2.5771 2.6608 6.4493 4.9147 3.6475 6.9823 5.7855 3.5306 3.0712 6.9724 2.9928 5.7643 3.8426 5.4512 6.3516 8.9251 7.4626 4.5437 10.2618 6.7582 8.2287 5.0139 9.9856 3.7108 1.4931 6.8115 1.6490 2.9719 1.2205 1.3481 10.9857 1.3402 1.3484 2.9620 1.6370 3.1939 1.2528 1.2436 1.2951 2.0855 1.4174 1.9438 3.3930 6.8071 1.2701 1.1779 1.4855 7.9505 1.2558 1.2116 9.8741 1.1620 3.7545 1.0485 1.0495 1.0483 1.0481 1.2145 1.8556 1.0515 7.7820 6.8400 1.0302 1.0369 1.0712 1.0489 1.0992 1.1047 1.0994 1.1008 1.1005 1.1037 1.0892 1.0891 1.0963 1.0975 0.0005 0.0005 0.0021 0.0085 0.0060 0.0210 0.0191 0.0437 0.0493 0.0159 0.0269 0.0682 0.0215 0.0689 0.0734 0.0853 0.2523 0.2151 0.1825 0.4059 0.4127 0.2853 0.3103 0.7123 0.3347 0.6921 0.5417 0.8050 1.0051 1.7493 1.7129 1.1693 2.7414 1.8866 2.3699 1.5742 3.5565 1.4852 0.6009 2.8295 0.7159 1.4148 0.6215 0.7015 5.9712 0.7540 0.7728 1.7397 1.1525 2.2551 0.9031 0.9088 0.9798 1.6417 1.1323 1.5937 2.9065 6.0016 1.2407 1.2137 1.5649 8.6433 1.4207 1.3990 11.4429 1.3889 4.4984 1.3065 1.3170 1.3183 1.3324 1.5482 2.3678 1.3612 11.6416 10.3566 5.4180 5.4668 5.6608 5.5523 6.1764 6.2313 6.2090 6.2408 6.2632 6.3983 6.4429 6.4543 6.5632 6.5870 0.0421 0.0380 0.0871 0.0138 4.0864 0.0960 4.0472 3.2462 3.2246 0.8036 2.3661 0.7852 0.1083 5.4096 9.7492 3.0518 4.5525 13.1583 0.4359 9.0713 9.6281 8.9620 0.5772 0.5008 6.3807 22.2892 13.6995 10.4857 20.9063 55.3387 12.6620 17.0794 209.0526 48.1893 116.7009 8.6750 15.7572 265.5059 77.1952 164.9721 71.0045 86.3782 3.1111 0.0424 179.0864 3.7093 0.0277 6.4445 99.8791 15.1170 24.4857 0.8185 0.8668 20.1301 242.5398 20.4052 268.0249 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