Gaussian 09 GINC-KIMIK2111 CBGUSER 000121458 EM64L-G09RevD.01 28-Aug-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 221.61979999999988 0 1 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ClSO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22771.inp" -scrdir="/scratch/" chk=000121458.chk nprocshared=8 mem=21GB #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 000121458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 3 4 6 7 14 8 15 16 9 10 14 17 11 18 12 19 13 20 13 21 22 1.787 1.456 1.4566 1.7787 1.7459 1.1605 1.5221 1.0968 1.0954 1.3949 1.3949 1.468 1.0948 1.395 1.0863 1.395 1.0864 1.3948 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 8 8 15 2 2 9 1 1 1 6 6 14 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 7 6 7 7 8 15 16 15 16 16 9 10 10 6 14 17 14 17 17 11 18 18 12 19 19 13 20 20 13 21 21 12 22 22 119.7492 107.8906 107.9433 106.9348 108.9078 104.3692 112.1971 106.5374 107.3605 111.2275 110.6565 108.6657 120.0015 120.0032 119.9953 109.329 107.2159 107.2881 112.3169 110.5065 110.0019 119.9952 121.2149 118.7886 120.0089 121.2651 118.7247 120.0074 120.0059 119.9867 119.9922 120.0167 119.991 120.001 119.9977 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 5 5 14 14 8 8 4 4 -1 -2 180.2373 estimate D2E/DX2|estimate D2E/DX2 179.8622 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 3 3 3 4 4 4 7 7 7 3 3 4 4 6 6 2 2 2 15 15 15 16 16 16 2 2 10 10 2 2 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 1 14 17 1 14 17 1 14 17 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 65.3626 -172.6941 -56.4232 -64.6792 57.2642 173.5351 -179.9995 -58.0561 58.2148 -155.3929 24.5884 -23.9219 156.0595 90.0063 -90.0124 176.7383 57.8551 -65.3944 57.51 -61.3733 175.3773 -63.3784 177.7383 54.4889 179.9775 -0.4309 -0.0038 179.5878 -179.9633 0.4643 0.018 -179.5543 -0.009 179.8896 -179.6105 0.2881 -0.0193 -179.8985 179.5638 -0.3153 0.0077 179.9527 -179.8909 0.0541 0.0065 -179.9386 179.8856 -0.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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= 29236 LenC2= 5275 LenP2D= 17251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.25D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00368 0.00980 0.01776 0.02155 0.02156 0.02156 0.02157 0.02159 0.02160 0.02162 0.02302 0.04120 0.04739 0.05686 0.07183 0.07568 0.07847 0.08327 0.08634 0.09200 0.11491 0.12328 0.14614 0.15711 0.15979 0.15998 0.15999 0.16185 0.16587 0.17676 0.19008 0.21372 0.22003 0.22004 0.23768 0.24342 0.24953 0.25169 0.26609 0.27445 0.31121 0.34068 0.34116 0.34380 0.35236 0.35253 0.35269 0.35275 0.35370 0.37338 0.42153 0.42378 0.46281 0.46471 0.46482 0.48673 0.58182 0.90641 1.26323 RFO step: Lambda=-2.66961991D-08. 1 2 0.00086570 0.00000038 0.00000028 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.62436 3.10343 3.08306 3.75292 3.58254 2.25360 2.87787 2.07639 2.07808 2.65284 2.65351 2.76343 2.08931 2.67370 2.06957 2.67336 2.06971 2.67449 2.06869 2.67510 2.06877 2.06964 2.14354 1.81779 1.88718 1.88524 1.88740 1.81591 1.87452 1.83157 1.81177 2.01170 1.94652 1.96949 2.05151 2.05888 2.17158 1.87677 1.88778 1.82639 2.00148 1.92809 1.93355 2.04726 2.10521 2.13030 2.04713 2.10787 2.12764 2.09669 2.08835 2.09811 2.09671 2.08856 2.09787 2.10665 2.08830 2.08814 3.14501 3.13271 0.60715 2.75614 -1.45636 -1.69749 0.45150 2.52219 2.58273 -1.55146 0.51923 -2.69986 0.39105 -0.34335 2.74755 1.65808 -1.53420 -2.73966 1.44349 -0.75633 1.50970 -0.59034 -2.79015 -0.76553 -2.86557 1.21780 3.11410 0.00286 0.02679 -3.08446 -3.11408 -0.00714 -0.02698 3.07997 -0.00703 -3.13966 3.10375 -0.02888 0.00741 3.13861 -3.09911 0.03209 -0.01084 -3.13785 3.12174 -0.00527 0.01064 3.13765 -3.12050 0.00650 0.00000 -0.00009 0.00004 0.00000 0.00001 0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 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 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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 0.00007 -0.00010 -0.00003 -0.00010 0.00013 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00009 -0.00002 0.00001 -0.00005 -0.00003 0.00012 0.00003 0.00004 -0.00007 -0.00008 -0.00004 0.00001 0.00003 0.00013 0.00002 -0.00008 -0.00003 -0.00006 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 0.00050 0.00060 0.00057 0.00055 0.00065 0.00063 0.00058 0.00067 0.00065 0.00010 0.00007 0.00014 0.00011 0.00009 0.00006 0.00034 0.00025 0.00029 0.00019 0.00010 0.00014 0.00033 0.00024 0.00028 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00010 0.00004 0.00001 0.00004 0.00002 0.00018 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00005 -0.00005 0.00005 0.00003 0.00015 0.00000 -0.00007 -0.00007 0.00007 0.00000 0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00004 0.00000 0.00005 -0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00009 -0.00006 -0.00006 -0.00002 -0.00002 0.00004 0.00008 0.00008 -0.00008 -0.00004 -0.00005 0.00064 0.00058 0.00052 0.00045 0.00066 0.00059 0.00042 0.00043 0.00033 0.00047 0.00048 0.00038 0.00034 0.00034 0.00025 -0.00007 -0.00012 0.00000 -0.00004 0.00007 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00006 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00020 0.00001 -0.00009 0.00016 0.00002 0.00018 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00009 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00011 -0.00006 0.00004 0.00003 0.00004 0.00010 -0.00003 0.00005 -0.00004 0.00011 -0.00007 -0.00003 -0.00006 0.00002 0.00004 0.00010 0.00001 -0.00015 0.00001 -0.00006 0.00008 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00044 0.00058 0.00055 0.00060 0.00074 0.00071 0.00049 0.00063 0.00061 0.00074 0.00065 0.00066 0.00056 0.00075 0.00066 0.00077 0.00068 0.00062 0.00066 0.00057 0.00051 0.00067 0.00058 0.00052 -0.00009 -0.00011 0.00001 -0.00001 0.00009 0.00005 -0.00001 -0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00006 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 3.62439 3.10323 3.08306 3.75282 3.58271 2.25363 2.87806 2.07639 2.07809 2.65284 2.65351 2.76339 2.08940 2.67372 2.06958 2.67338 2.06971 2.67450 2.06870 2.67511 2.06878 2.06965 2.14343 1.81773 1.88722 1.88527 1.88744 1.81601 1.87449 1.83162 1.81174 2.01181 1.94645 1.96946 2.05144 2.05889 2.17163 1.87688 1.88779 1.82624 2.00149 1.92803 1.93362 2.04724 2.10520 2.13034 2.04710 2.10792 2.12762 2.09669 2.08835 2.09811 2.09671 2.08855 2.09788 2.10665 2.08830 2.08814 3.14495 3.13270 0.60758 2.75672 -1.45581 -1.69690 0.45223 2.52290 2.58323 -1.55083 0.51984 -2.69912 0.39169 -0.34270 2.74811 1.65883 -1.53355 -2.73889 1.44417 -0.75571 1.51036 -0.58976 -2.78964 -0.76486 -2.86498 1.21833 3.11402 0.00275 0.02680 -3.08446 -3.11399 -0.00709 -0.02699 3.07991 -0.00705 -3.13967 3.10375 -0.02888 0.00743 3.13859 -3.09905 0.03211 -0.01081 -3.13784 3.12176 -0.00526 0.01062 3.13764 -3.12049 0.00653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.003765 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.431448e-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 2 2 2 2 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 3 4 6 7 14 8 15 16 9 10 14 17 11 18 12 19 13 20 13 21 22 1.9179 1.6423 1.6315 1.986 1.8958 1.1926 1.5229 1.0988 1.0997 1.4038 1.4042 1.4623 1.1056 1.4149 1.0952 1.4147 1.0952 1.4153 1.0947 1.4156 1.0947 1.0952 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 2 8 8 15 2 2 9 1 1 1 6 6 14 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 7 6 7 7 8 15 16 15 16 16 9 10 10 6 14 17 14 17 17 11 18 18 12 19 19 13 20 20 13 21 21 12 22 22 122.816 104.1517 108.1274 108.0165 108.1399 104.044 107.4021 104.941 103.807 115.262 111.5273 112.8435 117.5426 117.9649 124.4226 107.5313 108.1621 104.6442 114.6763 110.4714 110.7841 117.2996 120.6196 122.057 117.2919 120.7721 121.9051 120.1316 119.6535 120.2129 120.1326 119.6656 120.1992 120.7019 119.651 119.6418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 5 14 8 4 -1 180.196 -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 3 3 3 4 4 4 7 7 7 3 3 4 4 6 6 2 2 2 15 15 15 16 16 16 2 2 10 10 2 2 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 1 14 17 1 14 17 1 14 17 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 34.7868 157.9149 -83.4432 -97.2592 25.8689 144.5108 147.9797 -88.8922 29.7497 -154.6904 22.4053 -19.6726 157.4231 95.001 -87.9034 -156.9708 82.7058 -43.3343 86.4994 -33.8239 -159.8641 -43.8615 -164.1848 69.775 178.4249 0.1637 1.5349 -176.7264 -178.4236 -0.4089 -1.5456 176.469 -0.4028 -179.8892 177.8316 -1.6548 0.4244 179.8291 -177.5662 1.8385 -0.621 -179.7853 178.8625 -0.3018 0.6097 179.7741 -178.7917 -DE/DX = 0.0|-DE/DX = 0.0|-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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160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97436 1.01127 1.09093 0.92633 1.79836 1.79641 1.79315 0.22748 0.22779 0.22792 0.86994 0.84354 0.80395 0.84840 0.80268 0.72257 0.74089 1.22759 0.97468 1.00651 1.14571 0.43008 1.80028 1.80030 1.80006 0.20819 0.20755 0.20783 0.75660 0.75646 0.75127 0.51935 0.27573 0.32231 1.13253 0.85908 0.95342 1.03316 1.24160 1.18197 0.98646 0.46805 0.43772 0.28504 1.13254 0.85904 0.95585 1.03618 1.21341 0.97704 1.21559 0.43226 0.27370 0.45663 1.16043 0.82955 0.95754 0.74167 0.86561 1.04078 0.81128 0.18490 0.15193 0.19394 1.17417 0.81405 0.72197 0.70986 0.85960 0.94068 0.92923 0.06198 0.20790 0.18690 1.17422 0.81387 0.74577 0.52628 0.86220 0.91627 0.89782 -0.06890 0.09375 0.11651 1.17428 0.81408 0.71788 0.77019 0.86667 0.85202 0.92096 0.06069 0.10357 0.16501 1.17436 0.81402 0.75597 0.52839 0.92792 0.86861 0.82982 0.06218 0.17688 0.12813 1.17436 0.81402 0.75606 0.52453 0.91169 0.86342 0.85129 -0.00149 0.16602 0.20184 1.17438 0.81412 0.75822 0.51111 0.90658 0.86736 0.85097 -0.01170 0.14050 0.18957 1.17438 0.81412 0.75807 0.51097 0.91415 0.87199 0.83898 0.04021 0.15501 0.12359 1.17441 0.81411 0.76132 0.52409 0.93934 0.84715 0.82851 0.14832 0.06865 0.11528 1.17453 0.81388 0.77537 0.27178 0.83476 0.91770 0.80810 0.17840 0.07863 0.20530 0.50236 0.20112 0.50408 0.19404 0.50325 0.14434 0.51252 0.19844 0.51292 0.20130 0.51766 0.23255 0.51782 0.23314 0.51841 0.23310 5.8064 4.5116 3.0490 7.9603 -92.0371 -100.4314 -100.4940 -8.6478 4.0642 -5.4244 5.6170 -2.7772 -2.8398 -8.6478 4.0642 -5.4244 189.0156 -20.5886 9.4610 54.2663 27.4852 -4.6105 30.9395 -18.9273 -3.7954 -9.3852 -3845.1265 -776.2441 -605.1885 67.1729 188.4992 105.2299 -58.6469 71.9796 -39.8937 -833.0226 -724.5524 -205.4322 -58.5678 28.4081 32.3109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.61979999999988 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ClSO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.536060 0.000000 4.629849 1.642265 0.000000 5.503405 1.631484 2.874519 0.000000 3.728725 4.320536 4.567379 4.183576 0.000000 2.785198 1.985958 2.869817 2.934281 3.573398 0.000000 5.598132 1.895800 2.868527 2.860370 6.111073 3.060288 0.000000 1.917926 2.841184 2.988116 3.710491 2.654871 1.522904 4.294737 0.000000 6.522690 2.833028 4.103202 3.104644 6.759701 3.852418 1.403822 5.249541 0.000000 5.871038 2.839435 3.128988 4.107301 6.964004 3.780677 1.404177 4.813489 2.484160 0.000000 7.570962 4.148825 5.235070 4.499248 8.139490 5.051914 2.407171 6.475223 1.414862 2.848412 0.000000 7.022602 4.152992 4.519606 5.234825 8.308100 4.997700 2.407222 6.130232 2.848325 1.414682 2.460237 0.000000 7.783498 4.664645 5.399574 5.389225 8.818600 5.522137 2.769279 6.843494 2.452597 2.452731 1.415280 1.415600 0.000000 2.750519 3.486559 3.710675 3.750256 1.192556 2.513404 5.205112 1.462343 5.980764 5.947010 7.317157 7.289632 7.880073 0.000000 3.273032 2.505304 3.732145 2.874771 3.533023 1.098777 3.447179 2.225930 3.853649 4.413748 5.070215 5.503667 5.771753 2.707654 0.000000 2.822071 2.489114 3.210902 3.718142 4.566544 1.099670 2.906577 2.181181 3.775862 3.304346 4.753617 4.391829 5.002925 3.444406 1.831595 0.000000 2.443974 2.841890 2.366925 3.947647 3.214404 2.172410 4.284955 1.105614 5.439304 4.564661 6.620676 5.930011 6.821788 2.123266 3.106482 2.595600 0.000000 6.647164 2.932766 4.409401 2.628231 6.383364 3.896434 2.176292 5.276540 1.095171 3.464372 2.201382 3.942567 3.457752 5.759078 3.635253 4.077532 5.612010 0.000000 5.486288 2.946281 2.667993 4.425289 6.760547 3.775945 2.178287 4.494391 3.465392 1.095241 3.942668 2.199694 3.456953 5.701495 4.621806 3.288584 4.025985 4.349937 0.000000 8.400580 5.008324 6.205488 5.088591 8.804584 5.852250 3.405349 7.318566 2.175504 3.943039 1.094705 3.450968 2.181896 8.059866 5.703410 5.612123 7.554480 2.537998 5.037129 0.000000 7.511450 5.014672 5.114667 6.210082 9.079468 5.769924 3.405585 6.773083 3.942983 2.175507 3.450855 1.094747 2.182072 8.016149 6.375509 5.064478 6.460524 5.037072 2.535632 4.353388 0.000000 8.739634 5.759795 6.454747 6.444133 9.898836 6.563749 3.864486 7.892613 3.442000 3.442025 2.176267 2.176456 1.095207 8.953835 6.783906 5.984947 7.868440 4.363952 4.362605 2.507980 2.507944 0.000000 0.9977196 0.2793374 0.2486792 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 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 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= 29236 LenC2= 5208 LenP2D= 16820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.10D-03 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= 166 166 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1409.43582385213 -1409.22613749928 0.209686352857 -1409.77910784518 -0.552970345900 -1409.80915703315 -0.030049187974 -1409.90914928098 -0.099992247830 -1409.93188313520 -0.022733854214 -1409.93330910838 -0.001425973182 -1409.93358741610 -0.000278307722 -1409.93361772238 -0.000030306281 -1409.93361913971 -0.000001417331 -1409.93370387346 -0.000084733751 -1409.93370389831 -0.000000024853 -1409.93370395744 -0.000000059126 -1409.93370408851 -0.000000131072 -1409.93370412550 -0.000000036990 -1409.93370412695 -0.000000001443 -1409.93370412715 -0.000000000202 -1409.93370412716 -0.000000000010 -1409.93370412716 0.000000000002 -1409.93370413 19 1.406915056987e+03 -5.505581193554e+03 1.598591283745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 2818572288 MDV= 2707777654 LenX= 2707777654 LenY= 2707747629 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. 2.28443140e+00 1.77498386e+00 1.19958518e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.017898987 0.028432984 0.027318664 0.045760783 0.048522093 0.074029454 -0.014454546 0.074789296 -0.165615388 -0.053140151 -0.165618652 0.030348323 -0.032054450 -0.061278980 0.003799957 -0.016676829 0.032912761 0.036970363 0.047885285 0.007748742 0.020908933 0.009274881 -0.024216089 -0.019882324 -0.008504170 -0.010392977 0.008059996 -0.004395525 0.011549791 -0.009860102 0.003788288 -0.005934418 0.005914393 0.005767917 0.005917221 -0.003549580 0.011226739 0.000720588 0.003500796 0.026327187 0.055310374 -0.006586352 -0.001616877 -0.000978628 0.003806098 -0.000053021 0.004489623 -0.000609726 -0.000470285 0.000837239 -0.005292020 -0.006169572 -0.005006594 -0.000494930 -0.004997585 0.001485998 -0.005840240 0.001392502 -0.004054877 0.003965503 0.002918004 0.004300647 -0.002804685 0.006090409 0.000463859 0.001912865 0.165618652 0.037434737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.01520546584 -1410.01522554436 -0.000020078514 -1410.01521794606 0.000007598295 -1410.01522617858 -0.000008232521 -1410.01522645066 -0.000000272074 -1410.01522650088 -0.000000050218 -1410.01522650742 -0.000000006542 -1410.01522650835 -0.000000000931 -1410.01522650841 -0.000000000066 -1410.01522650842 -0.000000000009 -1410.01522651 10 1.404938326344e+03 -5.394399503062e+03 1.544537165414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 2818572288 MDV= 2707777654 LenX= 2707777654 LenY= 2707747629 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725621 -88.307260 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74387 1.22398 0.97465 1.01164 1.09150 0.92913 1.80036 1.78759 1.79849 0.22780 0.22912 0.22792 0.88953 0.72367 0.86643 0.92249 0.67892 0.87241 0.74104 1.22737 0.97780 1.00538 1.13258 0.62173 1.79792 1.79660 1.79685 0.20964 0.20849 0.20903 0.70582 0.70165 0.69885 0.54717 0.33133 0.40325 1.13287 0.85892 0.97775 1.02213 1.22950 1.12329 0.90482 0.50166 0.46511 0.32912 1.13288 0.85889 0.98121 1.02017 1.23281 0.82685 1.19475 0.49442 0.28554 0.48890 1.16051 0.82953 0.96296 0.76231 0.93784 0.92932 0.81694 0.17914 0.18167 0.21043 1.17442 0.81404 0.72933 0.75225 0.84024 0.91211 0.86013 0.10003 0.21208 0.16144 1.17447 0.81391 0.75022 0.57328 0.78270 0.90991 0.87330 -0.00563 0.04491 0.11723 1.17442 0.81407 0.72232 0.76665 0.85249 0.77550 0.94984 0.05307 0.08607 0.19928 1.17440 0.81407 0.75654 0.54526 0.90553 0.89297 0.81234 0.03776 0.18328 0.14304 1.17439 0.81407 0.75591 0.54408 0.90525 0.86757 0.83887 0.03735 0.12482 0.20246 1.17443 0.81415 0.75910 0.52427 0.89466 0.87689 0.82739 0.02245 0.10613 0.20006 1.17443 0.81416 0.75910 0.52388 0.89449 0.88313 0.82125 0.02287 0.16208 0.14438 1.17445 0.81416 0.76046 0.53040 0.93012 0.85617 0.80814 0.15239 0.05351 0.13324 1.17460 0.81392 0.78524 0.27029 0.87460 0.85950 0.79026 0.13324 0.12157 0.20240 0.50171 0.19080 0.50266 0.19200 0.49136 0.14768 0.50579 0.20057 0.50643 0.20261 0.51320 0.23916 0.51323 0.23975 0.51375 0.24305 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 Cl S O O N C C C C C C C C C H H H H H H H H 0.000497 0.887509 -0.545180 -0.516421 0.029361 -0.556061 -0.034308 -0.393702 -0.265187 -0.264775 -0.199541 -0.199762 -0.213052 -0.025624 0.307485 0.305340 0.360959 0.293635 0.290963 0.247643 0.247015 0.243205 0.00000 2.78361118e+00 1.42587889e+00 1.31992376e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0752 3.6242 3.3549 8.6284 -99.2022 -101.6225 -99.8517 -4.6503 1.8559 -6.6928 1.0233 -1.3970 0.3737 -4.6503 1.8559 -6.6928 255.9056 -39.0539 16.2853 56.5111 14.0409 11.4767 30.5290 -21.6607 1.1213 -7.4900 -4496.6082 -1031.7169 -513.1148 169.2504 76.9201 229.3582 -68.8299 -26.0425 -57.4261 -906.9356 -779.3817 -230.6329 -73.7727 -6.9741 66.7525 0 -1410.0152265 8.878E-9 2.223E-5 0.7607842,-1.0386496,0.2778654,-3.4573921,1.3798325,-4.9759154 C01 [X(C9H8Cl1N1O2S1)] 2.7836112 1.4258789 1.3199238 @ 0.000003660 0.000007869 -0.000008957 -0.000003545 0.000071161 -0.000061050 0.000012742 -0.000050995 0.000082451 -0.000013188 -0.000035462 0.000009158 -0.000023041 -0.000022302 0.000007206 0.000028009 -0.000012700 0.000027154 0.000004634 -0.000000354 -0.000003852 -0.000067775 -0.000018086 -0.000005475 0.000006688 -0.000012155 0.000000707 -0.000004661 0.000006567 -0.000002895 0.000002469 0.000006400 -0.000001913 -0.000000375 -0.000001818 -0.000006778 0.000000457 -0.000003463 -0.000004633 0.000034622 0.000041304 0.000012449 0.000008555 0.000004070 0.000002330 0.000000336 0.000008439 -0.000008037 0.000008597 0.000010825 -0.000022943 -0.000004061 0.000005623 0.000006266 0.000001470 -0.000006130 -0.000007301 0.000002518 0.000004191 0.000004064 -0.000000213 -0.000003563 -0.000012153 0.000002100 0.000000580 -0.000005796 221.61979999999988 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ClSO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000121458 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.61979999999988 0 1 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ClSO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10086.inp" -scrdir="/scratch/" chk=000121458-Freq.chk nprocshared=8 mem=21GB #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 000121458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000148 0.000046 0.107162 0.035708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.408958e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.9087303948 172 392 172 59 59 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 0 221.61979999999988 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ClSO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.536061 0.000000 4.629850 1.642265 0.000000 5.503406 1.631484 2.874519 0.000000 3.728726 4.320537 4.567379 4.183576 0.000000 2.785199 1.985958 2.869817 2.934281 3.573398 0.000000 5.598133 1.895800 2.868527 2.860371 6.111074 3.060288 0.000000 1.917927 2.841185 2.988116 3.710491 2.654871 1.522904 4.294737 0.000000 6.522691 2.833028 4.103202 3.104644 6.759701 3.852418 1.403822 5.249541 0.000000 5.871038 2.839434 3.128987 4.107301 6.964004 3.780677 1.404176 4.813488 2.484161 0.000000 7.570962 4.148825 5.235070 4.499247 8.139490 5.051914 2.407171 6.475223 1.414861 2.848412 0.000000 7.022601 4.152991 4.519606 5.234825 8.308100 4.997699 2.407221 6.130232 2.848325 1.414682 2.460237 0.000000 7.783499 4.664645 5.399574 5.389225 8.818601 5.522137 2.769279 6.843495 2.452598 2.452732 1.415280 1.415600 0.000000 2.750519 3.486560 3.710676 3.750256 1.192556 2.513404 5.205113 1.462343 5.980764 5.947010 7.317157 7.289632 7.880074 0.000000 3.273033 2.505305 3.732145 2.874771 3.533023 1.098777 3.447179 2.225930 3.853649 4.413748 5.070215 5.503667 5.771754 2.707654 0.000000 2.822071 2.489115 3.210902 3.718142 4.566544 1.099670 2.906578 2.181181 3.775862 3.304346 4.753616 4.391829 5.002925 3.444407 1.831595 0.000000 2.443974 2.841890 2.366926 3.947648 3.214404 2.172410 4.284955 1.105614 5.439304 4.564660 6.620675 5.930011 6.821788 2.123265 3.106482 2.595600 0.000000 6.647165 2.932765 4.409401 2.628231 6.383364 3.896434 2.176292 5.276540 1.095170 3.464372 2.201381 3.942568 3.457753 5.759079 3.635253 4.077531 5.612010 0.000000 5.486288 2.946280 2.667993 4.425289 6.760547 3.775944 2.178286 4.494392 3.465392 1.095240 3.942668 2.199694 3.456953 5.701495 4.621806 3.288584 4.025985 4.349936 0.000000 8.400581 5.008324 6.205488 5.088591 8.804585 5.852250 3.405349 7.318567 2.175504 3.943040 1.094706 3.450969 2.181897 8.059867 5.703411 5.612123 7.554480 2.537998 5.037130 0.000000 7.511450 5.014672 5.114666 6.210082 9.079469 5.769924 3.405585 6.773083 3.942983 2.175507 3.450855 1.094747 2.182072 8.016150 6.375509 5.064478 6.460525 5.037072 2.535632 4.353388 0.000000 8.739634 5.759795 6.454747 6.444134 9.898837 6.563749 3.864486 7.892614 3.442001 3.442026 2.176268 2.176456 1.095207 8.953836 6.783906 5.984947 7.868441 4.363953 4.362605 2.507980 2.507944 0.000000 C9H8ClNO2S 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 0 221.61979999999988 AuxInfo=1/0/N:13,11,12,9,10,14,6,8,7,1,5,3,4,2/E:(2,3)(4,5)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.1,12.1,13.1/rA:22ClSO1O1N1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;;s2;s2;s1s6;s7;s7;s9;s10;s11s12;s5s8;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9977194 0.2793374 0.2486792 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= 29236 LenC2= 5208 LenP2D= 16820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.10D-03 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1409.48675618180 -1408.51136022731 0.975395954482 -1409.34398243405 -0.832622206739 -1408.91940952462 0.424572909439 -1409.99938017516 -1.079970650548 -1409.97485865610 0.024521519060 -1409.99595575435 -0.021097098249 -1410.01306650561 -0.017110751256 -1410.01506890711 -0.002002401504 -1410.01515817336 -0.000089266244 -1410.01516548457 -0.000007311213 -1410.01519445406 -0.000028969493 -1410.01519396235 0.000000491716 -1410.01519464248 -0.000000680137 -1410.01519472392 -0.000000081435 -1410.01519484444 -0.000000120522 -1410.01519485599 -0.000000011550 -1410.01519485667 -0.000000000683 -1410.01519485680 -0.000000000131 -1410.01519485682 -0.000000000018 -1410.01519485685 -0.000000000027 -1410.01519486 21 1.404938371652e+03 -5.394399432409e+03 1.544537135506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 2818572288 MDV= 2707777374 LenX= 2707777374 LenY= 2707747349 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= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280429. 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= 9.66D-15 1.45D-09 XBig12= 3.29D+02 6.64D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.66D-15 1.45D-09 XBig12= 1.86D+02 2.57D+00. 66 vectors produced by pass 2 Test12= 9.66D-15 1.45D-09 XBig12= 9.43D-01 1.48D-01. 66 vectors produced by pass 3 Test12= 9.66D-15 1.45D-09 XBig12= 9.69D-04 4.84D-03. 58 vectors produced by pass 4 Test12= 9.66D-15 1.45D-09 XBig12= 4.06D-07 9.70D-05. 10 vectors produced by pass 5 Test12= 9.66D-15 1.45D-09 XBig12= 3.47D-11 6.42D-07. 3 vectors produced by pass 6 Test12= 9.66D-15 1.45D-09 XBig12= 4.82D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.096 -10.929 133.752 7.331 14.890 103.236 299.180 -22.732 323.264 21.626 63.144 245.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT722.900S 2017-08-28T02:20:14.000+02:00 -100.72562 -88.30726 -18.78039 -18.77997 -14.04384 -10.03346 -9.98673 -9.98133 -9.97489 -9.95707 -9.95633 -9.95113 -9.95077 -9.94994 -9.20383 -7.89965 -7.03046 -7.01577 -7.01537 -5.91957 -5.91756 -5.91664 -0.98258 -0.89326 -0.86627 -0.82664 -0.82033 -0.74743 -0.72982 -0.72263 -0.67277 -0.62622 -0.59303 -0.56802 -0.51859 -0.51508 -0.47532 -0.46281 -0.45212 -0.44017 -0.42611 -0.42386 -0.41940 -0.40928 -0.39621 -0.37066 -0.35916 -0.34892 -0.32708 -0.32232 -0.31894 -0.29300 -0.28793 -0.27664 -0.27181 -0.26574 -0.25600 -0.25430 -0.24909 -0.12188 -0.10012 -0.08408 -0.08254 -0.03964 -0.03465 -0.02692 -0.01263 0.01920 0.05679 0.06620 0.06934 0.08444 0.10083 0.10411 0.11288 0.12696 0.13093 0.14606 0.16594 0.18430 0.19490 0.19909 0.22367 0.23073 0.23897 0.24656 0.25890 0.28579 0.28905 0.29847 0.30548 0.30791 0.31762 0.32950 0.33331 0.33818 0.34949 0.36589 0.37028 0.37326 0.38812 0.40919 0.41250 0.42628 0.43557 0.44309 0.45213 0.46431 0.50063 0.54697 0.55152 0.55963 0.56702 0.57910 0.58819 0.59996 0.61654 0.61955 0.65396 0.67547 0.68149 0.69021 0.70827 0.71933 0.74728 0.77631 0.78055 0.81470 0.82810 0.85114 0.85505 0.88864 0.90086 0.91510 0.93720 0.96092 0.97054 0.99946 1.02033 1.07601 1.09717 1.13706 1.16375 1.18645 1.21462 1.28173 1.29660 1.38098 1.43435 1.48892 5.05244 5.11893 5.15035 5.87004 5.87412 5.89135 7.36547 8.63488 22.24004 22.37755 22.48678 22.51249 22.53169 22.57782 22.59330 22.62974 22.72806 31.45391 41.40675 41.42112 191.60907 217.50745 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 Cl S O O N C C C C C C C C C H H H H H H H H 0.000499 0.887606 -0.545232 -0.516415 0.029374 -0.556159 -0.034284 -0.393675 -0.265218 -0.264768 -0.199608 -0.199722 -0.213006 -0.025652 0.307500 0.305353 0.360973 0.293634 0.290944 0.247674 0.246996 0.243186 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 Cl S O O N C C C C C C C C C 0.000499 0.887606 -0.545232 -0.516415 0.029374 0.056694 -0.034284 -0.032702 0.028416 0.026176 0.048066 0.047273 0.030180 -0.025652 0.00000 -2.54727621e+00 2.05821767e+00 -8.93716778e-01 1.88096412e+02 -1.09294866e+01 1.33751920e+02 7.33095983e+00 1.48896494e+01 1.03235755e+02 -12.5240 -6.9746 0.0016 0.0020 0.0023 3.2210 18.6181 26.6369 39.5602 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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