Gaussian 09 GINC-KIMIK2070 CBGUSER 000230692 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 297.6726999999998 0 1 AuxInfo=1/0/N:15,20,19,18,17,12,13,10,8,16,14,9,7,11,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s8;s1s11;s14;s16;s17s18;s3;s10;s12;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32548.inp" -scrdir="/scratch/" chk=000230692.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230692 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R33 1 2 2 3 3 4 5 6 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 20 20 20 16 7 11 9 20 6 6 14 9 10 10 12 15 13 21 14 16 13 22 23 17 24 25 26 18 19 27 19 28 29 30 31 32 1.7192 1.7478 1.7558 1.3738 1.4495 1.2197 1.2351 1.4639 1.4097 1.3888 1.4087 1.4022 1.4942 1.3997 1.0916 1.413 1.4069 1.399 1.0904 1.0841 1.4082 1.0996 1.0994 1.0973 1.3964 1.3877 1.0957 1.4043 1.0938 1.0898 1.0935 1.0934 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 4 4 5 2 2 9 10 10 12 3 3 7 7 7 8 2 2 14 8 8 13 9 9 12 6 6 11 8 8 8 24 24 25 1 1 11 14 14 19 16 16 19 17 17 18 3 3 3 30 30 31 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 20 5 14 14 9 10 10 12 15 15 7 13 13 8 21 21 14 16 16 13 22 22 12 23 23 11 17 17 24 25 26 25 26 26 11 18 18 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 107.8382 117.6638 124.428 119.4306 116.1414 119.1362 120.5111 119.8884 119.5246 119.6091 120.8663 112.3612 126.5965 121.0359 119.8686 120.3066 119.8247 112.5811 130.4642 116.9547 121.304 119.7477 118.9482 118.373 121.5988 120.0283 118.493 119.1716 122.3353 111.2309 111.3075 112.7464 107.3074 106.9714 106.9807 122.7041 116.1213 121.1745 119.1423 119.3163 121.5414 120.6161 119.894 119.4899 119.7768 120.45 119.7731 110.1885 110.37 101.6621 112.1315 111.1048 110.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 7 7 20 20 9 9 9 4 4 5 5 2 2 10 10 2 2 9 9 12 12 15 15 10 10 15 15 10 10 10 12 12 12 3 3 7 7 2 2 16 16 2 2 14 14 8 8 22 22 6 6 11 11 1 1 11 11 14 14 27 27 16 16 28 28 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 7 7 11 11 9 9 20 20 20 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 10 14 16 7 13 30 31 32 11 17 11 17 3 13 3 13 8 21 8 21 7 21 7 21 13 22 13 22 24 25 26 24 25 26 12 23 12 23 6 17 6 17 1 18 1 18 9 23 9 23 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 73.0653 -114.7617 -178.2206 1.787 179.6581 -1.2614 63.0539 -61.3273 -179.0659 178.606 -1.3454 -1.4266 178.622 -9.5191 171.3424 178.2582 -0.8802 -171.4046 8.4706 0.7097 -179.4151 -0.1065 -179.9822 179.8101 -0.0656 -0.3513 179.7486 179.7332 -0.1669 -60.9418 58.6689 178.8969 118.9737 -121.4156 -1.1877 -178.5834 1.42 0.4242 -179.5723 -0.1355 179.8142 179.8579 -0.1923 0.3337 -179.8068 -179.6584 0.2011 0.1908 -179.8126 -179.9084 0.0883 -179.9621 0.0358 0.0885 -179.9136 179.7582 -0.1691 -0.1102 179.9626 0.0125 179.9747 -179.9853 -0.0232 -0.0016 -179.9641 179.9259 -0.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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= 11628 NPrTT= 58424 LenC2= 10198 LenP2D= 31889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00572 0.00842 0.00930 0.01485 0.01504 0.01551 0.01752 0.01829 0.01996 0.02025 0.02068 0.02071 0.02083 0.02087 0.02092 0.02109 0.02124 0.02138 0.02171 0.02244 0.02364 0.02878 0.03484 0.05226 0.07191 0.07215 0.09706 0.10081 0.10676 0.15357 0.15819 0.15975 0.15999 0.16001 0.16001 0.16008 0.16013 0.16019 0.16062 0.16145 0.16795 0.19500 0.21803 0.22480 0.23012 0.23602 0.23697 0.24740 0.24993 0.25159 0.25496 0.25712 0.26045 0.27507 0.28795 0.30564 0.31861 0.33117 0.33730 0.33747 0.33966 0.33991 0.34192 0.34373 0.34425 0.34431 0.34630 0.34775 0.34849 0.35607 0.36792 0.37685 0.38194 0.39610 0.40290 0.41559 0.43490 0.43889 0.44480 0.45295 0.45465 0.45794 0.46905 0.48150 0.49549 0.51186 0.63751 0.77971 0.89686 1.01976 RFO step: Lambda=-1.95055733D-07. 1 2 3 0.00127767 0.00000377 0.00000000 0.00000132 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.43255 3.48932 3.48675 2.63970 2.77261 2.44929 2.42840 2.79732 2.69246 2.65818 2.68436 2.67355 2.87023 2.67265 2.07063 2.68894 2.67871 2.67226 2.07209 2.06782 2.66565 2.09074 2.09022 2.08542 2.66534 2.65951 2.06576 2.66647 2.06647 2.06744 2.09206 2.09103 2.07843 1.74277 2.06825 2.17527 2.04537 2.06248 2.09051 2.08850 2.09907 2.05567 2.10442 2.12307 2.02798 2.17718 2.07802 2.11685 2.07217 2.09414 2.13390 2.13044 2.01868 2.12442 2.08322 2.07555 2.09222 2.10267 2.08824 2.11399 2.02289 2.14622 1.94472 1.94474 1.94353 1.86919 1.87860 1.87950 2.10639 2.03408 2.14263 2.08106 2.07688 2.12524 2.08572 2.08671 2.11074 2.09177 2.09934 2.09207 1.93956 1.93596 1.82235 1.91934 1.92191 1.92286 1.09737 -2.15233 -1.92406 1.19731 3.06800 -0.06949 1.10994 -1.03097 -3.10176 2.42821 -0.70001 -0.72562 2.42934 -0.09531 3.04242 -3.12814 0.00959 -3.02896 0.11962 0.00399 -3.13061 -0.01262 3.12190 3.13530 -0.01337 0.00793 -3.13375 -3.14006 0.00145 -1.07753 1.00907 3.10794 2.07064 -2.12595 -0.02708 3.12321 -0.00763 -0.01417 3.13818 -0.02299 3.10426 3.13762 -0.01831 0.03271 -3.12373 -3.12786 -0.00112 0.00543 3.13635 -3.13608 -0.00516 -3.12781 0.01546 0.02742 -3.11249 3.13831 0.00227 0.01100 -3.12504 -0.01647 3.12146 3.12339 -0.02186 -0.00195 -3.13990 3.13401 -0.00394 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00007 -0.00006 0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00016 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00008 0.00009 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 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 -0.00025 -0.00006 0.00019 0.00015 -0.00002 -0.00003 -0.00010 0.00011 -0.00002 0.00004 -0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00011 -0.00005 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00031 -0.00003 0.00003 -0.00006 0.00003 0.00020 -0.00006 -0.00012 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00008 0.00007 -0.00007 -0.00001 0.00001 -0.00017 0.00016 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00008 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00016 -0.00013 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00004 0.00006 0.00027 0.00023 0.00019 0.00165 0.00190 -0.00166 -0.00173 -0.00166 0.00019 0.00010 0.00007 -0.00002 0.00066 0.00043 0.00045 0.00022 -0.00038 -0.00025 -0.00016 -0.00002 0.00001 -0.00013 0.00003 -0.00011 0.00008 0.00009 0.00006 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00039 -0.00028 -0.00013 -0.00002 -0.00037 -0.00028 -0.00033 -0.00024 0.00020 0.00019 0.00016 0.00015 -0.00002 -0.00013 -0.00003 -0.00014 0.00023 0.00020 0.00014 0.00010 0.00002 0.00005 0.00003 0.00006 0.00005 -0.00001 0.00009 0.00003 -0.00014 -0.00008 -0.00017 -0.00011 -0.00002 -0.00003 -0.00002 -0.00016 0.00001 -0.00002 0.00007 -0.00009 0.00003 0.00000 0.00009 -0.00010 0.00003 0.00006 -0.00002 0.00007 0.00025 0.00010 0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00001 -0.00006 -0.00008 0.00005 0.00005 0.00002 -0.00001 0.00001 0.00007 -0.00010 -0.00002 0.00050 0.00014 -0.00012 -0.00001 -0.00009 0.00003 0.00004 0.00005 0.00001 -0.00006 -0.00031 0.00035 -0.00004 -0.00004 0.00006 -0.00001 0.00027 -0.00014 -0.00014 -0.00002 -0.00007 0.00009 0.00001 -0.00005 0.00004 -0.00017 0.00007 0.00010 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00010 -0.00007 -0.00002 0.00003 0.00000 -0.00003 0.00009 -0.00003 -0.00007 -0.00005 -0.00002 0.00008 -0.00004 0.00017 -0.00003 -0.00015 0.00012 -0.00006 0.00028 0.00013 -0.00012 -0.00011 0.00186 0.00237 -0.00195 -0.00186 -0.00185 -0.00012 -0.00002 0.00012 0.00021 0.00016 -0.00032 0.00031 -0.00017 0.00012 0.00004 -0.00005 -0.00012 0.00016 0.00024 -0.00003 0.00005 -0.00007 -0.00019 0.00012 0.00001 0.00011 0.00007 0.00011 -0.00009 -0.00013 -0.00010 -0.00027 -0.00040 0.00026 0.00012 0.00053 0.00043 0.00052 0.00042 -0.00014 -0.00009 -0.00012 -0.00007 -0.00014 -0.00001 -0.00002 0.00011 -0.00048 -0.00037 -0.00038 -0.00027 -0.00026 -0.00020 -0.00031 -0.00025 -0.00002 0.00014 -0.00014 0.00002 0.00035 0.00019 0.00030 0.00014 -0.00027 -0.00009 0.00017 -0.00001 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00004 0.00005 -0.00008 0.00000 0.00003 -0.00001 -0.00003 0.00020 0.00007 0.00001 -0.00006 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-0.00017 -0.00025 -0.00017 -0.00023 -0.00015 -0.00028 -0.00019 0.00004 0.00013 -0.00005 0.00005 0.00021 0.00012 0.00013 0.00003 3.43228 3.48924 3.48692 2.63969 2.77261 2.44923 2.42837 2.79734 2.69246 2.65823 2.68441 2.67347 2.87023 2.67268 2.07062 2.68891 2.67891 2.67234 2.07210 2.06776 2.66561 2.09074 2.09023 2.08543 2.66533 2.65945 2.06581 2.66649 2.06649 2.06744 2.09206 2.09110 2.07837 1.74244 2.06872 2.17543 2.04519 2.06250 2.09062 2.08848 2.09899 2.05571 2.10444 2.12302 2.02766 2.17745 2.07806 2.11688 2.07216 2.09412 2.13418 2.13013 2.01870 2.12438 2.08317 2.07564 2.09223 2.10266 2.08824 2.11390 2.02292 2.14628 1.94471 1.94475 1.94351 1.86917 1.87861 1.87953 2.10646 2.03416 2.14248 2.08104 2.07692 2.12522 2.08582 2.08668 2.11067 2.09176 2.09930 2.09212 1.93954 1.93612 1.82228 1.91923 1.92204 1.92276 1.09771 -2.15193 -1.92394 1.19739 3.07151 -0.06522 1.10632 -1.03456 -3.10528 2.42828 -0.69994 -0.72544 2.42953 -0.09449 3.04253 -3.12738 0.00964 -3.02923 0.11942 0.00379 -3.13075 -0.01245 3.12200 3.13530 -0.01343 0.00794 -3.13384 -3.13987 0.00153 -1.07743 1.00914 3.10805 2.07056 -2.12605 -0.02715 3.12255 -0.00831 -0.01404 3.13828 -0.02283 3.10442 3.13781 -0.01812 0.03277 -3.12363 -3.12782 -0.00104 0.00526 3.13622 -3.13614 -0.00518 -3.12806 0.01529 0.02718 -3.11265 3.13808 0.00213 0.01072 -3.12523 -0.01644 3.12159 3.12334 -0.02181 -0.00173 -3.13978 3.13414 -0.00390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000025 0.005312 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.799479e-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 R33 1 2 2 3 3 4 5 6 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 20 20 20 16 7 11 9 20 6 6 14 9 10 10 12 15 13 21 14 16 13 22 23 17 24 25 26 18 19 27 19 28 29 30 31 32 1.8164 1.8465 1.8451 1.3969 1.4672 1.2961 1.2851 1.4803 1.4248 1.4067 1.4205 1.4148 1.5189 1.4143 1.0957 1.4229 1.4175 1.4141 1.0965 1.0942 1.4106 1.1064 1.1061 1.1036 1.4104 1.4074 1.0932 1.411 1.0935 1.094 1.1071 1.1065 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 4 4 5 2 2 9 10 10 12 3 3 7 7 7 8 2 2 14 8 8 13 9 9 12 6 6 11 8 8 8 24 24 25 1 1 11 14 14 19 16 16 19 17 17 18 3 3 3 30 30 31 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 20 5 14 14 9 10 10 12 15 15 7 13 13 8 21 21 14 16 16 13 22 22 12 23 23 11 17 17 24 25 26 25 26 26 11 18 18 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 99.8533 118.5021 124.6336 117.1911 118.1712 119.7774 119.6624 120.2677 117.7813 120.5746 121.6431 116.1949 124.743 119.0618 121.2865 118.7268 119.9855 122.2634 122.0651 115.6621 121.7203 119.3595 118.9202 119.8755 120.4743 119.6473 121.1229 115.9028 122.9696 111.4244 111.4251 111.3559 107.0969 107.6356 107.6876 120.6874 116.5439 122.7636 119.2359 118.9966 121.7674 119.5027 119.5599 120.9366 119.8496 120.2834 119.8666 111.1286 110.9223 104.4128 109.9699 110.1172 110.1718 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 7 7 20 20 9 9 9 4 4 5 5 2 2 10 10 2 2 9 9 12 12 15 15 10 10 15 15 10 10 10 12 12 12 3 3 7 7 2 2 16 16 2 2 14 14 8 8 22 22 6 6 11 11 1 1 11 11 14 14 27 27 16 16 28 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 7 7 11 11 9 9 20 20 20 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 10 14 16 7 13 30 31 32 11 17 11 17 3 13 3 13 8 21 8 21 7 21 7 21 13 22 13 22 24 25 26 24 25 26 12 23 12 23 6 17 6 17 1 18 1 18 9 23 9 23 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 62.8745 -123.3193 -110.2403 68.6005 175.7835 -3.9814 63.595 -59.0701 -177.718 139.126 -40.1079 -41.5751 139.191 -5.4611 174.3178 -179.2293 0.5496 -173.5467 6.854 0.2287 -179.3706 -0.7228 178.8715 179.6395 -0.7661 0.4544 -179.5505 -179.9121 0.083 -61.7377 57.8153 178.0721 118.6389 -121.8081 -1.5513 178.9467 -0.437 -0.8119 179.8044 -1.3173 177.8613 179.7725 -1.0489 1.8744 -178.9767 -179.213 -0.0641 0.3109 179.6997 -179.6842 -0.2954 -179.2104 0.886 1.5713 -178.3323 179.812 0.1303 0.6302 -179.0516 -0.9439 178.8465 178.9569 -1.2527 -0.1115 -179.9028 179.5657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6726999999998 AuxInfo=1/0/N:15,20,19,18,17,12,13,10,8,16,14,9,7,11,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s8;s1s11;s14;s16;s17s18;s3;s10;s12;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.476963 0.000000 3.031621 2.804615 0.000000 6.302266 4.017110 5.911236 0.000000 5.278468 2.177608 4.481825 2.171707 0.000000 5.219859 2.805524 4.816953 1.219662 1.235077 0.000000 2.904617 1.747792 2.312568 5.748381 3.899410 4.530897 0.000000 4.151816 4.032864 4.158448 8.002214 6.060650 6.795687 2.421133 0.000000 2.886144 2.727869 1.373754 6.487835 4.772642 5.301937 1.409698 2.792883 0.000000 3.581477 2.729179 3.606878 6.630484 4.707725 5.433287 1.388831 1.408684 2.422256 0.000000 2.747456 1.755761 3.123169 3.577773 2.685551 2.472418 2.831526 5.069986 3.455928 3.852906 0.000000 4.139244 4.530085 3.709510 8.532446 6.639224 7.316483 2.791392 1.402217 2.403590 2.428461 5.432293 0.000000 3.574891 4.035238 2.477685 7.880441 6.110249 6.688457 2.445585 2.441692 1.399666 2.823467 4.775236 1.398984 0.000000 4.022543 2.642793 4.215061 2.320590 2.293803 1.463880 4.103571 6.378074 4.745309 5.084967 1.412955 6.795709 6.108205 0.000000 5.326943 5.230342 5.651338 9.061180 7.109917 7.886140 3.784800 1.494192 4.287062 2.509366 6.278838 2.519648 3.811144 7.532509 0.000000 1.719195 2.875419 3.262446 4.722807 4.089638 3.743219 3.258929 5.169441 3.571073 4.187276 1.406863 5.365285 4.684671 2.403709 6.368198 0.000000 4.520608 3.996171 5.158492 2.754801 3.567498 2.477018 5.301278 7.507546 5.809942 6.270258 2.471440 7.863452 7.123658 1.408210 8.647927 2.804617 0.000000 2.649395 4.134088 4.391470 4.947369 4.908046 4.234788 4.654904 6.489761 4.874038 5.545096 2.441905 6.643225 5.924858 2.770914 7.634311 1.396358 2.415248 0.000000 3.975218 4.581016 5.226449 4.140739 4.704001 3.745336 5.519114 7.549717 5.857480 6.457158 2.839810 7.792223 7.040048 2.410830 8.687053 2.432943 1.387710 1.404306 0.000000 3.863404 4.234883 1.449503 6.985874 5.740400 5.988058 3.656121 5.090308 2.416046 4.832138 4.372155 4.281016 2.885747 5.346255 6.562701 4.273840 6.096146 5.160518 6.010655 0.000000 4.138495 2.888008 4.468728 6.426721 4.541919 5.289269 2.156543 2.169264 3.415660 1.091645 4.009953 3.417623 3.915098 5.075052 2.712797 4.486498 6.263375 5.776762 6.555600 5.784688 0.000000 4.979353 5.619146 4.613921 9.621089 7.718824 8.405648 3.881743 2.161561 3.390413 3.416937 6.492496 1.090361 2.150043 7.867036 2.730549 6.335872 8.903315 7.561814 8.764184 4.950895 4.318586 0.000000 4.128238 4.896807 2.792585 8.570882 6.892515 7.412450 3.435477 3.419724 2.173571 3.907504 5.494053 2.156460 1.084089 6.787154 4.675167 5.287580 7.714632 6.412220 7.546812 2.619323 4.999114 2.469296 0.000000 6.094934 5.384589 6.125261 9.078679 7.053515 7.946071 4.141432 2.152172 4.796158 2.833903 6.639588 3.242846 4.452750 7.790967 1.099647 6.937345 8.991105 8.243063 9.185442 7.106868 2.777998 3.483637 5.341080 0.000000 5.233211 5.443070 6.113749 9.093162 7.273932 7.944058 4.133861 2.152962 4.794553 2.819763 6.280563 3.257497 4.461718 7.502553 1.099436 6.262830 8.520930 7.431855 8.484550 7.101204 2.750763 3.508613 5.354293 1.771251 0.000000 5.926753 6.153542 6.191447 10.060252 8.097381 8.870196 4.588804 2.169024 4.821314 3.440631 7.162373 2.644915 4.041904 8.464979 1.097328 7.140821 9.553067 8.381119 9.510424 6.913000 3.785665 2.393003 4.713374 1.765728 1.765665 0.000000 5.616259 4.802174 6.082078 2.439933 3.899902 2.677747 6.246716 8.484898 6.787765 7.203008 3.451274 8.878061 8.130488 2.166661 9.600931 3.899920 1.095652 3.420587 2.171849 6.979778 7.122521 9.930983 8.716058 9.877777 9.471336 10.536126 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-0.06079 0.01749 0.00642 -0.01027 0.01781 0.01648 -0.01530 -0.04383 0.00892 0.04289 0.00056 -0.00210 -0.00373 0.00036 0.00060 -0.00901 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22402 0.97481 1.00889 1.09038 0.93193 1.78698 1.80265 1.79926 0.22790 0.22728 0.22738 0.73049 0.92258 0.88181 0.58890 0.94367 0.87027 0.74116 1.22713 0.98060 1.00359 1.10789 0.84311 1.79019 1.80355 1.80051 0.21135 0.20976 0.21025 0.60442 0.76895 0.73128 0.30821 0.70453 0.56975 1.13228 0.85937 0.94234 0.89531 1.14284 1.20705 1.10348 0.34588 0.37040 0.26277 1.13259 0.85894 0.98100 0.90715 0.96672 1.16000 1.22532 0.19788 0.37935 0.37775 1.13265 0.85880 0.98484 0.92471 1.07385 1.08786 1.18538 0.18888 0.35537 0.37529 1.15946 0.83054 0.89573 0.56788 0.96684 1.00715 1.01892 0.03864 0.25908 0.23266 1.17424 0.81381 0.73600 0.62110 0.89952 0.86574 0.89356 0.05459 0.22342 0.09637 1.17435 0.81405 0.75684 0.35098 0.90640 0.82154 0.87486 -0.19631 0.08969 -0.08214 1.17439 0.81382 0.77504 0.27782 0.84590 0.82762 0.88163 -0.06478 0.11921 -0.07569 1.17436 0.81394 0.75115 0.54447 0.91467 0.81680 0.89707 0.00208 0.21218 0.25373 1.17429 0.81387 0.73871 0.66724 0.90313 0.84012 0.88876 0.04301 0.14867 0.06041 1.17438 0.81400 0.75197 0.55660 0.93294 0.81412 0.87520 0.20209 0.19648 0.12603 1.17428 0.81408 0.74688 0.50354 0.90291 0.85202 0.90343 0.01244 0.23022 0.19818 1.17429 0.81390 0.76139 0.35273 0.93316 0.85672 0.81590 -0.28058 0.12046 0.05184 1.17416 0.81430 0.72409 0.72438 0.90493 0.92067 0.92515 0.19829 0.21474 0.22583 1.17431 0.81389 0.74541 0.63595 0.83153 0.88695 0.89302 -0.05149 0.12132 -0.00105 1.17436 0.81405 0.75570 0.54306 0.94454 0.80633 0.87542 0.15601 0.16922 0.13455 1.17439 0.81402 0.75758 0.51850 0.91117 0.81697 0.88846 -0.00672 0.18456 0.18592 1.17436 0.81415 0.75469 0.51485 0.92589 0.82772 0.87785 0.04283 0.18276 0.07378 1.17433 0.81426 0.75137 0.68400 0.98569 0.89234 0.77312 0.22433 0.14776 0.09185 0.51633 0.22420 0.51914 0.24647 0.51956 0.23334 0.51097 0.25669 0.51123 0.25829 0.51429 0.26140 0.50601 0.20779 0.51157 0.22706 0.51551 0.23893 0.51654 0.25900 0.51658 0.25579 0.51397 0.24099 2.0204 -1.4649 -5.1335 5.7079 -121.0835 -124.9311 -127.4006 9.1389 11.3618 -8.9230 3.3882 -0.4594 -2.9288 9.1389 11.3618 -8.9230 23.8258 23.2749 1.3526 -15.3278 -30.7232 -35.2653 23.4810 1.4923 -11.9731 -15.0278 -5061.0935 -1141.8468 -1712.8980 -114.5934 342.6600 -227.3048 -62.7050 241.3422 -92.7236 -1055.8961 -1218.0268 -423.9654 -47.4618 78.0087 -5.9531 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 0 297.6726999999998 AuxInfo=1/0/N:15,20,19,18,17,12,13,10,8,16,14,9,7,11,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s8;s1s11;s14;s16;s17s18;s3;s10;s12;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.324463 0.000000 4.896222 2.982022 0.000000 6.348811 4.292549 3.252528 0.000000 5.618276 2.947188 3.640138 2.285699 0.000000 5.345621 3.186653 3.063430 1.296107 1.285052 0.000000 3.465991 1.846470 2.395487 5.025661 4.335308 4.251009 0.000000 4.579931 4.155856 4.256555 7.324505 6.761830 6.676181 2.464112 0.000000 4.402023 2.837708 1.396870 4.572788 4.513956 4.154738 1.424789 2.862546 0.000000 3.578919 2.821153 3.695540 6.429853 5.592846 5.612794 1.406650 1.420504 2.455415 0.000000 2.817244 1.845111 3.011451 3.580734 2.944258 2.528509 2.824876 5.110513 3.319620 3.925575 0.000000 5.293352 4.652608 3.759165 6.999974 6.854766 6.591344 2.810909 1.414783 2.447935 2.427526 5.370253 0.000000 5.228546 4.148927 2.490640 5.737538 5.882365 5.483299 2.447030 2.470843 1.414307 2.820905 4.635835 1.414101 0.000000 4.105800 2.869172 3.084315 2.371617 2.374595 1.480279 3.847367 6.207642 3.918910 5.118583 1.422925 6.225309 5.235542 0.000000 5.333554 5.362662 5.774812 8.811409 8.108619 8.103496 3.853094 1.518862 4.381379 2.553369 6.382920 2.561883 3.868119 7.579523 0.000000 1.816425 2.861956 3.932379 4.711633 4.305308 3.785134 3.412784 5.256287 3.974858 4.179350 1.417512 5.607252 5.069622 2.404380 6.366382 0.000000 4.620914 4.196306 4.019034 2.816192 3.518022 2.450583 4.994163 7.201897 4.913849 6.210114 2.489797 7.120311 6.091033 1.410599 8.556140 2.806110 0.000000 2.752913 4.189025 4.720861 4.975623 5.040102 4.277167 4.669121 6.397854 4.970406 5.456686 2.482464 6.592380 5.961313 2.798686 7.495527 1.410438 2.438943 0.000000 4.080314 4.717591 4.753928 4.189845 4.719685 3.752912 5.334231 7.285896 5.372847 6.352311 2.872701 7.287245 6.421174 2.430967 8.519181 2.437323 1.407350 1.411036 0.000000 6.180722 4.430620 1.467202 3.430926 4.515224 3.776801 3.743745 5.175105 2.461691 4.914552 4.283963 4.319261 2.907044 4.013206 6.667252 5.117406 4.637322 5.646283 5.430400 0.000000 3.360663 2.922711 4.553863 6.975880 5.837626 6.010341 2.158913 2.185010 3.439826 1.095731 4.140416 3.427390 3.916413 5.456843 2.764118 4.282877 6.566536 5.616839 6.631501 5.868266 0.000000 6.210205 5.748547 4.651643 7.902860 7.888249 7.587172 3.907372 2.173730 3.434457 3.424951 6.421576 1.096502 2.168335 7.233917 2.769843 6.590165 8.059670 7.493785 8.181694 4.966979 4.340729 0.000000 6.109874 5.019082 2.772906 5.843823 6.354225 5.830383 3.445609 3.453614 2.183430 3.915032 5.317257 2.174372 1.094243 5.687405 4.735511 5.771049 6.405091 6.496820 6.786066 2.596148 5.010594 2.485658 0.000000 5.861349 5.525899 6.248455 9.174267 8.244920 8.407450 4.218438 2.181430 4.891235 2.891804 6.794542 3.286938 4.510494 8.006484 1.106374 6.909131 9.093255 8.136334 9.150515 7.197940 2.853118 3.525967 5.401335 0.000000 4.883070 5.554772 6.256953 9.173733 8.424994 8.386896 4.203582 2.181229 4.894688 2.865812 6.407293 3.304721 4.524189 7.691561 1.106098 6.164884 8.580531 7.230675 8.376343 7.239973 2.798145 3.555134 5.423005 1.779623 0.000000 6.208533 6.283853 6.283870 9.443856 8.926797 8.845293 4.641679 2.178431 4.896475 3.471544 7.218923 2.668990 4.081098 8.343341 1.103559 7.182384 9.261431 8.226569 9.210153 6.980638 3.833913 2.415435 4.753607 1.783734 1.784102 0.000000 5.713877 5.030934 4.514131 2.533131 3.741492 2.614327 5.839210 8.075588 5.597791 7.123498 3.462888 7.878450 6.739928 2.163279 9.477608 3.898651 1.093155 3.441830 2.189869 4.857191 7.534023 8.784782 6.920136 10.006734 9.564132 10.145918 0.000000 2.842646 5.030835 5.616228 6.046020 6.109098 5.370594 5.355538 6.780701 5.707305 5.938559 3.460526 7.033916 6.553187 3.891958 7.729103 2.169545 3.436287 1.093527 2.184791 6.509906 6.023477 7.864048 7.095564 8.427201 7.323352 8.425677 4.359251 0.000000 4.926274 5.811618 5.669545 4.873754 5.641196 4.624605 6.372232 8.228389 6.328005 7.361483 3.966715 8.168332 7.289708 3.427088 9.435993 3.429443 2.174958 2.173813 1.094044 6.176398 7.649680 9.006388 7.565097 10.117880 9.250335 10.081391 2.534697 2.518048 0.000000 6.216402 5.043809 2.132904 4.119812 5.379351 4.495013 4.144346 5.264331 2.803756 5.183694 4.657675 4.270120 2.904805 4.439754 6.704116 5.216416 4.814707 5.564996 5.376877 1.107069 6.181211 4.779587 2.377546 7.377462 7.207855 6.907937 5.056285 6.303884 6.006534 0.000000 6.929646 4.916404 2.129928 4.152567 5.039893 4.512875 4.078877 5.192701 2.768816 5.105872 5.116008 4.226929 2.891160 4.935772 6.624207 6.019542 5.675058 6.665170 6.508025 1.106527 6.097771 4.749012 2.418272 7.065189 7.339257 6.845852 5.869752 7.522485 7.276430 1.812938 0.000000 6.603703 4.717314 2.041004 2.590902 4.097346 3.250834 4.433745 6.143048 3.324327 5.721180 4.357546 5.378700 3.973325 3.731420 7.652747 5.294645 4.221019 5.679446 5.204226 1.099858 6.591945 6.061060 3.692505 8.144690 8.188532 8.025851 4.215571 6.616657 5.881268 1.809107 1.809264 0.000000 0.4124919 0.2399093 0.1890225 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= 229 229 229 229 229 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 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 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= 11628 NPrTT= 58424 LenC2= 10229 LenP2D= 32043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.88D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1677.38325616851 -1677.05414120660 0.329114961905 -1672.16064102997 4.893500176632 -1677.51468202676 -5.354040996788 -1676.59765239173 0.917029635024 -1677.82438733477 -1.226734943038 -1677.79130979258 0.033077542187 -1677.82265472525 -0.031344932668 -1677.85362936905 -0.030974643796 -1677.85495447156 -0.001325102513 -1677.85510142634 -0.000146954781 -1677.85510821519 -0.000006788854 -1677.85517290511 -0.000064689917 -1677.85517395031 -0.000001045201 -1677.85517184429 0.000002106020 -1677.85517457481 -0.000002730513 -1677.85517595937 -0.000001384562 -1677.85517598396 -0.000000024592 -1677.85517598471 -0.000000000751 -1677.85517598477 -0.000000000063 -1677.85517598480 -0.000000000028 -1677.85517598483 -0.000000000026 -1677.85517598 22 1.673434101144e+03 -7.688320881216e+03 2.469504396936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.94876530e-01 -5.76347209e-01 -2.01966198e+00 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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.036903902 -0.016380744 -0.022632850 0.035376892 0.011477500 0.022126675 -0.007246512 0.006542201 -0.005107624 -0.093996584 0.004871288 0.028872989 0.031245738 0.041439250 0.056219655 0.005241173 -0.037176680 -0.054347144 0.028014348 -0.006848547 -0.021519279 0.006053701 -0.001703024 0.001430998 0.006464601 0.003772403 0.007121068 0.003777548 0.000294210 0.003180335 -0.008545927 0.000885491 0.002546804 0.005943794 -0.001505147 -0.000373400 -0.005133680 0.005202584 -0.003466283 -0.011217399 -0.008851377 -0.010101250 0.008517915 -0.005359561 0.005596248 -0.026387022 -0.000256611 0.005174594 -0.010512856 0.006177942 0.011988736 -0.004361831 -0.004502432 -0.005455744 -0.004899222 -0.005383559 -0.006628976 -0.013548618 -0.000211470 0.004362339 -0.001532125 -0.001553297 0.002322232 0.004020401 -0.000495094 -0.000634302 0.000865087 0.003307667 -0.006023594 0.000552312 0.000504329 0.004785486 -0.000563452 -0.004594222 0.001536187 0.003138301 0.001204051 -0.003003065 0.002039391 0.000788379 0.000646324 0.002118144 0.000285167 0.000026595 -0.002045661 -0.001261551 -0.001169772 0.003490212 -0.001805665 -0.008143974 0.005168144 0.006825528 -0.002282639 0.001059284 0.004310993 -0.007047366 0.093996584 0.017050748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1677.91609123161 -1677.91614384304 -0.000052611430 -1677.91614235042 0.000001492619 -1677.91614436674 -0.000002016312 -1677.91614431659 0.000000050149 -1677.91614457483 -0.000000258244 -1677.91614469257 -0.000000117742 -1677.91614469294 -0.000000000369 -1677.91614469316 -0.000000000214 -1677.91614469312 0.000000000038 -1677.91614469 10 1.671673828582e+03 -7.611354216302e+03 2.432207256683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717837 -88.104360 -18.804142 -18.800769 -18.799142 -14.208969 -9.993311 -9.986807 -9.976792 -9.975272 -9.951728 -9.945589 -9.944029 -9.943335 -9.941413 -9.918907 -9.914635 -9.913578 -9.913347 -9.895653 -9.196820 -7.704924 -7.022844 -7.008872 -7.008187 -5.728748 -5.723548 -5.713121 -1.109040 -0.977276 -0.954178 -0.841604 -0.793019 -0.790990 -0.749832 -0.730345 -0.706705 -0.694249 -0.661226 -0.654672 -0.637790 -0.607309 -0.573469 -0.552541 -0.544900 -0.524330 -0.493386 -0.482826 -0.475961 -0.461790 -0.452025 -0.442511 -0.429359 -0.421951 -0.417569 -0.414015 -0.402929 -0.398355 -0.381906 -0.379987 -0.375616 -0.367984 -0.356310 -0.347870 -0.343876 -0.327665 -0.321768 -0.312087 -0.308330 -0.293193 -0.285989 -0.275856 -0.269617 -0.262149 -0.254729 -0.248041 -0.237656 -0.233834 -0.206974 -0.192657 -0.133424 -0.076207 -0.064696 -0.056037 -0.038412 -0.029906 0.011934 0.024984 0.045744 0.069665 0.074855 0.087577 0.095437 0.102112 0.103529 0.108464 0.116178 0.126242 0.130660 0.144894 0.152082 0.153903 0.164677 0.168396 0.178335 0.180956 0.182167 0.190927 0.204951 0.209947 0.212857 0.216465 0.234112 0.237117 0.246239 0.257041 0.261153 0.264619 0.279072 0.283778 0.291979 0.295575 0.309332 0.315751 0.317207 0.325453 0.327317 0.337396 0.347561 0.351117 0.356081 0.361539 0.365070 0.369792 0.374182 0.380584 0.387211 0.396768 0.400115 0.409077 0.414645 0.419401 0.427845 0.437351 0.439625 0.452470 0.458812 0.477390 0.482467 0.491732 0.495705 0.512857 0.516272 0.525499 0.534620 0.545869 0.567957 0.579438 0.598589 0.606270 0.614408 0.624677 0.632895 0.639106 0.649344 0.668537 0.682333 0.700415 0.712894 0.728610 0.734396 0.750885 0.766637 0.780663 0.801501 0.810085 0.834312 0.843718 0.865686 0.871811 0.888551 0.893173 0.918916 0.920286 0.947167 0.957168 0.963311 0.978092 0.994240 1.009986 1.017943 1.043903 1.056180 1.066172 1.074525 1.104201 1.107264 1.133556 1.140027 1.174222 1.185668 1.219880 1.238325 1.273552 1.305257 1.340849 1.354794 1.425620 1.442920 1.614074 1.708827 1.807837 5.155749 5.177235 5.262555 5.875084 5.903770 5.950743 7.518169 8.845723 22.235561 22.294442 22.513808 22.520510 22.533020 22.540192 22.577774 22.612191 22.629928 22.653193 22.665561 22.701690 22.750572 22.784744 31.343140 41.463565 41.535397 41.563720 191.781512 217.750116 137.016823 121.096011 29.116581 29.116153 29.116946 22.046818 15.955915 15.954183 15.955419 15.956053 15.958123 15.954544 15.954068 15.955638 15.954690 15.956375 15.954473 15.954071 15.955099 15.956143 21.398192 18.393493 20.478752 20.497580 20.497915 17.453018 17.460963 17.474402 2.498336 2.538722 2.823130 1.759959 2.245234 1.690611 1.749053 2.096168 1.755162 1.762024 1.858644 1.698805 1.937690 1.622906 1.670688 1.564255 2.004236 1.639517 1.907464 1.657936 1.565071 1.589835 2.024239 1.376846 2.071305 1.575840 1.198627 1.747991 1.292350 1.393946 1.306278 1.238404 0.986173 1.453770 1.611153 1.252242 1.174427 1.513163 1.522157 1.720243 1.742664 1.825060 2.253243 1.595653 2.373408 1.779012 2.322298 1.880591 1.506087 2.238621 1.885387 1.801847 2.558914 1.612659 1.772322 1.879032 1.892330 2.002387 2.116254 2.604257 1.996291 2.152433 2.928543 1.296917 1.767161 1.425680 1.138429 1.471166 1.313213 1.159482 1.370780 1.383190 1.577266 1.368081 1.340518 1.371711 0.983410 1.320099 1.902683 2.145166 1.120153 1.804355 1.299623 2.445723 1.649478 1.359543 1.496882 1.250738 1.435450 1.478167 1.541289 1.571481 1.580404 1.521944 1.637122 1.938641 1.610360 1.661126 1.766986 1.705665 1.745555 1.717856 1.852509 1.847794 1.897757 2.109399 1.900078 1.916219 1.701490 1.791395 1.856305 2.025452 2.125251 1.808391 2.170001 2.350332 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.016976 0.383789 -0.261714 -0.186712 -0.167647 0.023112 -0.378351 0.489729 0.425038 -0.380441 -0.278198 -0.443799 -0.337962 0.400197 -0.826531 -0.049836 -0.373232 -0.244849 -0.188868 -0.539057 0.259479 0.234389 0.247096 0.232335 0.230483 0.224307 0.286205 0.261371 0.245558 0.224460 0.227634 0.245038 0.00000 -14.20897 -9.99331 -9.98681 -9.97679 -9.97527 -9.95173 -9.94559 -9.94403 -9.94333 -9.94141 -9.91891 -9.91463 -9.91358 -9.91335 -9.89565 -9.19682 -7.70492 -7.02284 -7.00887 -7.00819 -5.72875 -5.72355 -5.71312 -1.10904 -0.97728 -0.95418 -0.84160 -0.79302 -0.79099 -0.74983 -0.73035 -0.70670 -0.69425 -0.66123 -0.65467 -0.63779 -0.60731 -0.57347 -0.55254 -0.54490 -0.52433 -0.49339 -0.48283 -0.47596 -0.46179 -0.45202 -0.44251 -0.42936 -0.42195 -0.41757 -0.41402 -0.40293 -0.39835 -0.38191 -0.37999 -0.37562 -0.36798 -0.35631 -0.34787 -0.34388 -0.32767 -0.32177 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0.00017 -0.02520 -0.00106 0.00742 -0.00139 -0.02715 -0.00301 -0.00469 -0.02404 -0.10637 -0.06857 0.03104 0.06005 0.00791 0.00246 0.01738 0.02375 -0.01024 -0.04347 0.00070 0.04732 0.00421 0.00168 0.01585 0.00152 -0.00523 -0.00100 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97491 1.00965 1.09314 0.92618 1.79056 1.79497 1.80176 0.22818 0.22791 0.22743 0.76870 0.82461 0.91021 0.72733 0.80481 0.93773 0.74108 1.22727 0.97893 1.00616 1.08873 0.87060 1.78995 1.80975 1.79442 0.21183 0.20883 0.21181 0.59612 0.84989 0.64494 0.29319 0.79504 0.51957 1.13231 0.85937 0.94190 0.90855 1.10651 1.13913 1.18931 0.32491 0.31847 0.36060 1.13276 0.85884 0.98875 0.93755 1.03437 1.08891 1.16231 0.35933 0.31395 0.34698 1.13280 0.85876 0.99621 0.92979 1.04305 1.35042 0.88234 0.35504 0.43919 0.17976 1.15965 0.83050 0.89051 0.66649 0.97212 0.98979 0.94830 0.29678 0.17014 0.06973 1.17438 0.81394 0.73249 0.65670 0.86407 0.86993 0.84838 0.09383 0.22039 0.08645 1.17440 0.81408 0.75637 0.37593 0.89272 0.83484 0.85218 -0.14349 0.02857 -0.04844 1.17444 0.81391 0.77367 0.30326 0.80502 0.83678 0.89192 -0.02235 0.02868 -0.05343 1.17439 0.81396 0.75195 0.56658 0.89994 0.84430 0.86741 -0.00450 0.22236 0.24485 1.17440 0.81392 0.73400 0.62737 0.85868 0.87864 0.83252 0.12556 0.12483 0.13155 1.17441 0.81403 0.75224 0.56259 0.91873 0.83107 0.85572 0.18902 0.16610 0.16222 1.17432 0.81411 0.74741 0.51909 0.89628 0.86711 0.87402 0.01362 0.22287 0.20390 1.17440 0.81388 0.76867 0.38223 0.90838 0.78697 0.87015 -0.14875 -0.00601 -0.02446 1.17419 0.81433 0.72306 0.73219 0.88258 0.91907 0.92965 0.17341 0.21999 0.23947 1.17450 0.81388 0.74657 0.69200 0.79934 0.85515 0.87760 0.04266 -0.02654 0.06940 1.17437 0.81405 0.75560 0.55672 0.88755 0.91034 0.82145 0.18291 0.12298 0.13889 1.17440 0.81406 0.75691 0.52824 0.85911 0.92249 0.82880 0.05537 0.17608 0.11701 1.17440 0.81415 0.75669 0.53511 0.87478 0.88694 0.84781 0.10666 0.01045 0.19206 1.17435 0.81429 0.74821 0.69802 0.98910 0.81233 0.83323 0.23788 0.11525 0.12077 0.51334 0.22727 0.51609 0.25262 0.51472 0.24186 0.50788 0.25931 0.50808 0.26003 0.51132 0.26562 0.50786 0.21397 0.51017 0.22384 0.51313 0.24051 0.51199 0.27041 0.51135 0.26230 0.50939 0.21777 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 Cl S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.015941 0.361874 -0.281046 -0.223750 -0.167378 0.005999 -0.360549 0.462853 0.448107 -0.381236 -0.301457 -0.426136 -0.332726 0.474541 -0.807942 -0.044547 -0.364866 -0.232474 -0.199072 -0.543421 0.259386 0.231290 0.243421 0.232813 0.231888 0.223061 0.278176 0.265985 0.246360 0.217598 0.226348 0.272840 0.00000 6.99562171e-01 -7.30340967e-01 -1.80158464e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7781 -1.8563 -4.5792 5.2513 -115.6581 -127.2315 -128.0224 11.2007 8.7816 -5.0923 7.9792 -3.5942 -4.3851 11.2007 8.7816 -5.0923 -1.0842 80.9272 -38.3696 0.1289 -12.8733 -35.4254 -6.1311 25.5483 -40.3928 -19.6269 -4412.4224 -2250.4100 -992.9626 50.3500 -25.1263 68.1750 75.2082 -60.3657 52.8936 -1222.4996 -918.8837 -511.8530 11.0070 4.9958 46.1176 0 -1677.9161447 7.701E-9 3.36E-5 5.9323548,-2.6721641,-3.2601907,8.3274173,6.5288712,-3.7860302 C01 [X(C14H12Cl1N1O3S1)] 0.6995622 -0.730341 -1.8015846 @ -0.000013494 0.000003863 -0.000007275 0.000010955 -0.000022808 -0.000003234 0.000097955 0.000043574 0.000069397 0.000031708 -0.000035181 0.000004703 0.000027181 -0.000009004 0.000072073 -0.000002522 -0.000006480 -0.000059544 -0.000003014 -0.000031253 -0.000006552 -0.000003007 0.000024116 -0.000062545 -0.000082237 -0.000012214 -0.000077491 -0.000026564 -0.000004516 0.000034447 -0.000015217 0.000118818 0.000049419 0.000029381 -0.000031294 0.000029322 0.000034627 0.000029266 0.000011779 -0.000057479 -0.000030900 -0.000052069 0.000009993 -0.000001543 -0.000011746 -0.000000476 -0.000062560 -0.000031206 0.000026009 -0.000022978 0.000011330 0.000037706 0.000033319 0.000037824 -0.000033073 0.000024423 -0.000007821 -0.000107999 -0.000033625 -0.000002746 0.000005566 0.000001633 -0.000009964 0.000007472 -0.000003973 0.000004396 -0.000001143 -0.000020851 0.000018028 -0.000002841 -0.000008927 -0.000009585 -0.000003158 -0.000004733 -0.000006331 -0.000001686 -0.000000343 -0.000008913 -0.000018424 0.000010482 0.000001493 0.000003194 0.000003305 -0.000013657 -0.000004561 0.000014867 0.000006641 0.000025901 0.000008165 0.000009094 0.000000320 0.000033270 -0.000004418 0.000028928 -0.000005917 0.000015149 297.6726999999998 AuxInfo=1/0/N:15,20,19,18,17,12,13,10,8,16,14,9,7,11,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s8;s1s11;s14;s16;s17s18;s3;s10;s12;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000230692 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6726999999998 0 1 AuxInfo=1/0/N:15,20,19,18,17,12,13,10,8,16,14,9,7,11,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s8;s1s11;s14;s16;s17s18;s3;s10;s12;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1580.inp" -scrdir="/scratch/" chk=000230692-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 000230692 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000336 0.000061 0.090108 0.024662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.684309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1829.5570161728 240 552 240 80 80 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 0 297.6726999999998 AuxInfo=1/0/N:15,20,19,18,17,12,13,10,8,16,14,9,7,11,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s8;s1s11;s14;s16;s17s18;s3;s10;s12;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.324463 0.000000 4.896222 2.982023 0.000000 6.348810 4.292549 3.252528 0.000000 5.618276 2.947187 3.640139 2.285699 0.000000 5.345620 3.186653 3.063430 1.296106 1.285052 0.000000 3.465991 1.846470 2.395487 5.025660 4.335308 4.251008 0.000000 4.579931 4.155856 4.256554 7.324505 6.761830 6.676181 2.464112 0.000000 4.402022 2.837708 1.396870 4.572787 4.513955 4.154738 1.424789 2.862545 0.000000 3.578918 2.821153 3.695540 6.429853 5.592846 5.612794 1.406650 1.420505 2.455415 0.000000 2.817243 1.845111 3.011451 3.580734 2.944258 2.528509 2.824875 5.110513 3.319619 3.925574 0.000000 5.293352 4.652609 3.759164 6.999973 6.854766 6.591344 2.810910 1.414782 2.447935 2.427526 5.370252 0.000000 5.228546 4.148927 2.490639 5.737537 5.882365 5.483299 2.447031 2.470843 1.414307 2.820906 4.635835 1.414102 0.000000 4.105799 2.869173 3.084316 2.371617 2.374596 1.480280 3.847367 6.207643 3.918910 5.118582 1.422925 6.225309 5.235542 0.000000 5.333553 5.362661 5.774812 8.811408 8.108618 8.103496 3.853094 1.518862 4.381379 2.553369 6.382919 2.561884 3.868119 7.579523 0.000000 1.816425 2.861956 3.932380 4.711632 4.305308 3.785135 3.412784 5.256286 3.974857 4.179349 1.417512 5.607252 5.069622 2.404380 6.366382 0.000000 4.620914 4.196306 4.019035 2.816192 3.518022 2.450583 4.994163 7.201898 4.913849 6.210114 2.489798 7.120311 6.091033 1.410598 8.556139 2.806111 0.000000 2.752913 4.189025 4.720861 4.975622 5.040102 4.277167 4.669122 6.397855 4.970406 5.456686 2.482464 6.592380 5.961313 2.798685 7.495527 1.410439 2.438943 0.000000 4.080314 4.717591 4.753928 4.189845 4.719686 3.752912 5.334231 7.285896 5.372847 6.352310 2.872701 7.287245 6.421174 2.430966 8.519180 2.437323 1.407351 1.411035 0.000000 6.180722 4.430620 1.467201 3.430925 4.515223 3.776800 3.743745 5.175105 2.461692 4.914552 4.283963 4.319261 2.907044 4.013206 6.667252 5.117406 4.637321 5.646283 5.430400 0.000000 3.360663 2.922711 4.553862 6.975879 5.837625 6.010341 2.158913 2.185010 3.439825 1.095731 4.140415 3.427390 3.916414 5.456844 2.764117 4.282877 6.566536 5.616839 6.631501 5.868266 0.000000 6.210205 5.748547 4.651643 7.902860 7.888249 7.587172 3.907372 2.173729 3.434457 3.424951 6.421576 1.096501 2.168335 7.233917 2.769844 6.590164 8.059670 7.493786 8.181694 4.966979 4.340729 0.000000 6.109873 5.019082 2.772906 5.843822 6.354224 5.830383 3.445609 3.453613 2.183429 3.915032 5.317257 2.174372 1.094242 5.687405 4.735511 5.771048 6.405091 6.496821 6.786065 2.596148 5.010594 2.485658 0.000000 5.861349 5.525899 6.248455 9.174266 8.244919 8.407449 4.218438 2.181430 4.891235 2.891804 6.794541 3.286938 4.510495 8.006484 1.106373 6.909130 9.093255 8.136334 9.150515 7.197940 2.853118 3.525967 5.401334 0.000000 4.883070 5.554772 6.256953 9.173733 8.424994 8.386897 4.203583 2.181230 4.894688 2.865813 6.407292 3.304722 4.524190 7.691561 1.106098 6.164884 8.580531 7.230675 8.376343 7.239973 2.798145 3.555134 5.423006 1.779623 0.000000 6.208533 6.283853 6.283870 9.443856 8.926797 8.845293 4.641680 2.178431 4.896475 3.471544 7.218923 2.668990 4.081099 8.343341 1.103559 7.182384 9.261432 8.226570 9.210153 6.980638 3.833913 2.415435 4.753607 1.783734 1.784103 0.000000 5.713876 5.030934 4.514131 2.533131 3.741492 2.614327 5.839210 8.075588 5.597791 7.123497 3.462888 7.878450 6.739928 2.163279 9.477608 3.898651 1.093155 3.441830 2.189870 4.857190 7.534023 8.784782 6.920136 10.006734 9.564132 10.145919 0.000000 2.842646 5.030835 5.616228 6.046020 6.109098 5.370595 5.355538 6.780701 5.707305 5.938559 3.460526 7.033917 6.553187 3.891958 7.729103 2.169545 3.436287 1.093528 2.184791 6.509906 6.023478 7.864048 7.095565 8.427201 7.323352 8.425678 4.359251 0.000000 4.926274 5.811618 5.669546 4.873753 5.641196 4.624606 6.372232 8.228389 6.328005 7.361483 3.966716 8.168332 7.289708 3.427088 9.435993 3.429444 2.174958 2.173813 1.094044 6.176397 7.649680 9.006388 7.565097 10.117880 9.250336 10.081392 2.534697 2.518049 0.000000 6.216402 5.043809 2.132903 4.119811 5.379350 4.495012 4.144346 5.264330 2.803756 5.183694 4.657675 4.270120 2.904805 4.439754 6.704116 5.216416 4.814707 5.564996 5.376877 1.107068 6.181211 4.779588 2.377546 7.377462 7.207856 6.907938 5.056285 6.303884 6.006534 0.000000 6.929645 4.916404 2.129927 4.152567 5.039892 4.512875 4.078876 5.192700 2.768816 5.105871 5.116008 4.226929 2.891159 4.935772 6.624207 6.019542 5.675058 6.665170 6.508025 1.106527 6.097771 4.749012 2.418271 7.065188 7.339257 6.845851 5.869752 7.522485 7.276430 1.812937 0.000000 6.603703 4.717314 2.041004 2.590902 4.097347 3.250834 4.433745 6.143048 3.324327 5.721180 4.357546 5.378700 3.973325 3.731420 7.652747 5.294645 4.221019 5.679446 5.204226 1.099858 6.591945 6.061060 3.692504 8.144690 8.188533 8.025851 4.215571 6.616658 5.881267 1.809106 1.809264 0.000000 C14H12ClNO3S 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 0 297.6726999999998 AuxInfo=1/0/N:15,20,19,18,17,12,13,10,8,16,14,9,7,11,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s8;s1s11;s14;s16;s17s18;s3;s10;s12;s13;s15;s15;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4124919 0.2399093 0.1890225 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= 11628 NPrTT= 58424 LenC2= 10229 LenP2D= 32043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.88D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1677.46598397269 -1677.11891262292 0.347071349770 -1671.80076124270 5.318151380212 -1677.55353402196 -5.752772779251 -1676.70985583812 0.843678183834 -1677.88969766436 -1.179841826236 -1677.88767841139 0.002019252963 -1677.89692529189 -0.009246880493 -1677.91561796361 -0.018692671719 -1677.91602481412 -0.000406850518 -1677.91606931120 -0.000044497074 -1677.91607952821 -0.000010217009 -1677.91614706084 -0.000067532636 -1677.91614301402 0.000004046821 -1677.91614554241 -0.000002528384 -1677.91614674808 -0.000001205678 -1677.91615032344 -0.000003575355 -1677.91615120509 -0.000000881656 -1677.91615120913 -0.000000004040 -1677.91615120977 -0.000000000635 -1677.91615120980 -0.000000000033 -1677.91615120986 -0.000000000059 -1677.91615121 22 1.671673703128e+03 -7.611353786270e+03 2.432206915760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.29D-14 1.01D-09 XBig12= 6.73D+02 1.17D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.29D-14 1.01D-09 XBig12= 2.73D+02 5.31D+00. 96 vectors produced by pass 2 Test12= 1.29D-14 1.01D-09 XBig12= 1.43D+00 8.32D-02. 96 vectors produced by pass 3 Test12= 1.29D-14 1.01D-09 XBig12= 1.27D-03 2.89D-03. 83 vectors produced by pass 4 Test12= 1.29D-14 1.01D-09 XBig12= 2.63D-07 3.99D-05. 19 vectors produced by pass 5 Test12= 1.29D-14 1.01D-09 XBig12= 2.10D-11 5.98D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.01D-09 XBig12= 3.83D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 489 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.179 -20.986 186.382 -17.468 2.794 153.449 496.606 -90.066 373.879 -61.003 32.436 366.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3722.900S Thu Jan 4 04:33:01 2018 -100.71783 -88.10439 -18.80415 -18.80077 -18.79915 -14.20897 -9.99331 -9.98681 -9.97680 -9.97527 -9.95173 -9.94559 -9.94402 -9.94333 -9.94142 -9.91891 -9.91464 -9.91358 -9.91335 -9.89566 -9.19682 -7.70495 -7.02284 -7.00887 -7.00819 -5.72877 -5.72357 -5.71315 -1.10904 -0.97728 -0.95418 -0.84160 -0.79302 -0.79100 -0.74983 -0.73035 -0.70670 -0.69425 -0.66123 -0.65467 -0.63779 -0.60731 -0.57347 -0.55254 -0.54490 -0.52433 -0.49338 -0.48283 -0.47596 -0.46179 -0.45203 -0.44251 -0.42936 -0.42195 -0.41757 -0.41402 -0.40293 -0.39836 -0.38191 -0.37999 -0.37562 -0.36798 -0.35631 -0.34787 -0.34387 -0.32767 -0.32177 -0.31208 -0.30833 -0.29319 -0.28599 -0.27586 -0.26962 -0.26215 -0.25473 -0.24804 -0.23766 -0.23384 -0.20699 -0.19266 -0.13343 -0.07621 -0.06470 -0.05603 -0.03842 -0.02990 0.01193 0.02499 0.04574 0.06966 0.07486 0.08757 0.09543 0.10211 0.10353 0.10846 0.11617 0.12624 0.13066 0.14489 0.15206 0.15389 0.16466 0.16838 0.17832 0.18094 0.18216 0.19092 0.20495 0.20992 0.21282 0.21647 0.23411 0.23712 0.24623 0.25701 0.26114 0.26460 0.27908 0.28377 0.29198 0.29556 0.30931 0.31574 0.31722 0.32544 0.32733 0.33740 0.34756 0.35110 0.35607 0.36159 0.36507 0.36980 0.37417 0.38058 0.38721 0.39677 0.40013 0.40908 0.41466 0.41939 0.42785 0.43734 0.43963 0.45246 0.45881 0.47739 0.48248 0.49173 0.49573 0.51286 0.51628 0.52551 0.53463 0.54585 0.56793 0.57943 0.59857 0.60627 0.61439 0.62466 0.63290 0.63910 0.64936 0.66852 0.68232 0.70041 0.71288 0.72861 0.73438 0.75089 0.76664 0.78066 0.80148 0.81007 0.83430 0.84370 0.86569 0.87181 0.88855 0.89317 0.91891 0.92028 0.94716 0.95717 0.96332 0.97808 0.99422 1.01000 1.01796 1.04388 1.05616 1.06618 1.07452 1.10418 1.10725 1.13355 1.14000 1.17421 1.18567 1.21988 1.23833 1.27356 1.30524 1.34083 1.35478 1.42562 1.44292 1.61408 1.70883 1.80784 5.15573 5.17721 5.26255 5.87513 5.90378 5.95079 7.51814 8.84574 22.23556 22.29444 22.51381 22.52051 22.53302 22.54019 22.57777 22.61219 22.62993 22.65319 22.66556 22.70169 22.75057 22.78474 31.34314 41.46356 41.53539 41.56372 191.78149 217.75012 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 Cl S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.015941 0.361778 -0.281023 -0.223772 -0.167343 0.006041 -0.360572 0.462890 0.448141 -0.381212 -0.301556 -0.426162 -0.332578 0.474589 -0.807961 -0.044602 -0.364823 -0.232496 -0.199099 -0.543481 0.259371 0.231289 0.243393 0.232813 0.231891 0.223076 0.278161 0.265988 0.246377 0.217609 0.226359 0.272854 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 19 20 Cl S O O O N C C C C C C C C C C C C C C -0.015941 0.361778 -0.281023 -0.223772 -0.167343 0.006041 -0.360572 0.462890 0.448141 -0.121841 -0.301556 -0.194873 -0.089185 0.474589 -0.120180 -0.044602 -0.086662 0.033492 0.047279 0.173341 0.00000 -6.39213490e-01 5.17592805e-01 -1.89528319e+00 2.65179376e+02 -2.09861936e+01 1.86381875e+02 -1.74681990e+01 2.79426488e+00 1.53448932e+02 -0.0029 -0.0026 -0.0020 3.8737 5.2959 7.2456 25.9574 39.6888 43.7925 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 25.9033 39.6818 43.7824 54.3102 73.3294 87.6535 92.1088 132.8929 142.8792 169.4266 175.7294 188.8180 204.9375 233.3633 239.9840 254.1551 314.7509 332.2873 335.0615 349.8556 388.6849 404.6432 437.2661 444.9489 450.3382 471.0703 517.1708 546.3466 575.0245 579.2502 667.1913 671.3372 687.5400 708.7311 712.5291 720.9764 732.8881 802.9384 807.2412 817.4423 854.5973 892.3142 913.3763 941.2501 978.1764 982.0076 998.1785 1017.2729 1040.7837 1049.0100 1083.3735 1113.9781 1125.2455 1144.1782 1156.3160 1168.4564 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