Gaussian 09 GINC-KIMIK2032 CBGUSER 000283645 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.17139999999995 0 1 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:28SO1C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s1s4;s3s4;s3;s4;s1;s8;s9;s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26291.inp" -scrdir="/scratch/" chk=000283645.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283645 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 32 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 5 6 10 5 7 8 6 7 9 13 14 15 11 16 17 12 18 19 20 21 22 23 24 25 26 27 28 1.4629 1.6361 1.6364 1.7597 1.3813 1.4046 1.5136 1.3812 1.4048 1.5136 1.0859 1.086 1.0845 1.5274 1.1091 1.1095 1.5274 1.1095 1.109 1.0972 1.0961 1.0973 1.0956 1.0969 1.0973 1.0956 1.0973 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 5 5 7 6 6 7 1 1 3 1 1 4 3 3 4 3 3 3 11 11 16 4 4 4 12 12 18 1 1 1 20 20 21 8 8 8 23 23 24 9 9 9 26 26 27 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 10 6 10 10 7 8 8 7 9 9 3 13 13 4 14 14 4 15 15 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 114.8118 114.783 104.6182 108.8365 106.5219 106.5249 122.5685 119.2329 118.1981 122.5632 119.2448 118.1915 121.5403 119.5074 118.9101 121.5411 119.477 118.9392 122.8798 118.5635 118.5492 110.5416 110.6115 110.1373 109.9927 110.1141 105.3243 110.5615 110.1047 110.6285 110.1168 109.9833 105.3256 112.8179 112.9629 112.802 106.279 105.0615 106.2904 111.1187 111.2872 111.3764 107.7182 107.7293 107.4245 111.1171 111.3826 111.2863 107.7291 107.7163 107.4226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 6 10 10 2 2 5 5 10 10 2 2 2 5 5 5 6 6 6 7 7 8 8 5 5 8 8 5 5 5 7 7 7 7 7 9 9 6 6 9 9 6 6 6 7 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 13 3 13 3 13 4 14 4 14 4 14 20 21 22 20 21 22 20 21 22 1 13 1 13 4 15 4 15 11 16 17 11 16 17 1 14 1 14 3 15 3 15 12 18 19 12 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 132.0324 -45.5774 1.8173 -175.7924 -112.6806 69.7096 -132.0463 45.5506 -1.8155 175.7814 112.6805 -69.7226 59.9482 -179.4842 -58.9133 -62.0385 58.5291 179.1 -178.097 -57.5293 63.0415 0.1098 177.7335 -179.6579 -2.0342 -2.4432 178.5704 177.3268 -1.6596 -96.2488 25.8254 141.8434 83.9734 -153.9524 -37.9345 -0.1137 -177.7231 179.6352 2.0257 2.4451 -178.5683 -177.3062 1.6803 96.8018 -141.2957 -25.2855 -83.4384 38.4641 154.4743 -179.3058 60.6528 -59.1903 58.2573 -61.7842 178.3728 -57.3843 -177.4258 62.7312 179.2364 59.1179 -60.7263 57.341 -62.7775 177.3783 -58.2983 -178.4167 61.7391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 28740 LenC2= 5592 LenP2D= 18545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00159 0.00287 0.00403 0.00404 0.00908 0.00969 0.01598 0.01903 0.02062 0.02279 0.02444 0.02521 0.04131 0.04276 0.05363 0.05457 0.05568 0.05575 0.05577 0.05599 0.06599 0.06751 0.07199 0.08492 0.08953 0.09267 0.09563 0.11828 0.12778 0.12832 0.14426 0.14777 0.15399 0.15867 0.15963 0.15978 0.15997 0.16000 0.16003 0.16013 0.16038 0.16137 0.19850 0.20873 0.22040 0.22819 0.23486 0.23802 0.24368 0.24823 0.28031 0.28424 0.29699 0.31036 0.31593 0.32642 0.32708 0.32728 0.32900 0.33983 0.33997 0.34023 0.34027 0.34052 0.34140 0.34174 0.34222 0.35185 0.35285 0.35521 0.37509 0.41453 0.43987 0.44670 0.45091 0.46663 0.71836 RFO step: Lambda=-1.38507789D-07. 1 2 3 0.00157390 0.00000163 0.00000000 0.00000122 0.00000033 0.00000033 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 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 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 3.15413 3.39719 3.39700 3.67427 2.64888 2.68143 2.89158 2.64859 2.68150 2.89139 2.06342 2.06341 2.07035 2.93098 2.08971 2.09118 2.93113 2.09128 2.08962 2.07800 2.07524 2.07810 2.08909 2.08791 2.08733 2.08909 2.08737 2.08789 2.05544 2.05479 1.76392 1.79466 1.89520 1.89343 2.17603 2.03021 2.07667 2.17601 2.03046 2.07643 2.12824 1.95834 2.18489 2.12845 1.95851 2.18466 2.15377 2.06459 2.06446 1.96019 1.92297 1.90005 1.90682 1.90628 1.86501 1.95927 1.90011 1.92360 1.90589 1.90722 1.86527 1.83566 1.87640 1.83485 1.97903 1.94646 1.97796 1.93194 1.93466 1.93756 1.88876 1.88778 1.88129 1.93242 1.93742 1.93435 1.88776 1.88886 1.88119 2.15954 -0.82606 -0.13103 -3.11663 -2.13488 1.16271 -2.16062 0.82596 0.13034 3.11693 2.13547 -1.16113 1.01788 3.13189 -1.03896 -1.15530 0.95871 3.07105 -3.09370 -0.97969 1.13264 0.09088 3.05556 -3.07610 -0.11142 -0.01773 -3.12987 -3.13331 0.03774 -1.71923 0.41078 2.45066 1.39849 -2.75468 -0.71480 -0.08939 -3.05523 3.07782 0.11199 0.01692 3.12905 3.13226 -0.03879 1.71824 -2.45269 -0.41211 -1.39927 0.71299 2.75357 -3.12262 1.06450 -1.02588 1.02139 -1.07468 3.11813 -1.01291 -3.10898 1.08383 3.12368 1.02675 -1.06321 1.01475 -1.08218 3.11105 -1.01986 -3.11680 1.07643 0.00007 -0.00002 -0.00004 0.00001 -0.00007 -0.00005 -0.00005 -0.00006 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00003 0.00006 -0.00003 0.00002 -0.00002 -0.00001 -0.00007 0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00042 -0.00044 -0.00047 0.00034 -0.00003 -0.00005 -0.00016 -0.00002 -0.00004 -0.00013 -0.00003 -0.00004 -0.00005 0.00006 0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00007 -0.00003 -0.00008 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 0.00004 0.00001 -0.00034 0.00027 -0.00005 0.00004 -0.00001 -0.00010 0.00012 -0.00002 -0.00003 0.00005 -0.00002 0.00044 -0.00038 -0.00002 0.00044 -0.00039 0.00000 0.00000 -0.00001 -0.00011 -0.00003 0.00029 -0.00012 0.00003 -0.00007 -0.00008 0.00017 0.00004 -0.00008 -0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00005 0.00002 -0.00002 -0.00009 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00010 -0.00002 0.00001 0.00004 0.00003 0.00005 0.00186 0.00163 0.00157 0.00134 0.00142 0.00119 -0.00178 -0.00164 -0.00148 -0.00133 -0.00139 -0.00124 0.00047 0.00043 0.00044 0.00063 0.00059 0.00060 0.00032 0.00028 0.00029 -0.00083 -0.00049 -0.00050 -0.00016 -0.00045 -0.00006 -0.00079 -0.00040 0.00468 0.00443 0.00451 0.00499 0.00474 0.00482 0.00062 0.00037 0.00042 0.00017 0.00057 0.00017 0.00077 0.00038 0.00000 -0.00004 0.00004 -0.00019 -0.00022 -0.00015 -0.00028 -0.00025 -0.00030 -0.00009 -0.00006 -0.00011 0.00004 0.00007 0.00002 0.00003 0.00006 0.00001 -0.00009 -0.00005 -0.00010 0.00001 0.00005 0.00000 -0.00011 0.00018 0.00028 -0.00031 -0.00001 -0.00002 0.00005 -0.00006 0.00002 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00008 0.00008 -0.00007 0.00010 0.00005 0.00003 0.00010 -0.00012 0.00001 0.00006 -0.00006 -0.00003 -0.00013 0.00023 -0.00002 -0.00016 0.00026 0.00003 -0.00004 0.00002 -0.00003 0.00004 -0.00019 0.00019 -0.00008 0.00006 0.00006 -0.00010 -0.00006 0.00007 0.00003 0.00000 0.00003 0.00009 0.00003 -0.00004 -0.00008 -0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00002 -0.00004 -0.00003 -0.00004 -0.00064 -0.00109 -0.00042 -0.00088 -0.00049 -0.00094 0.00054 0.00114 0.00035 0.00095 0.00045 0.00105 0.00011 0.00013 0.00018 0.00007 0.00009 0.00014 0.00009 0.00011 0.00015 0.00010 0.00058 0.00016 0.00063 0.00042 0.00004 0.00037 -0.00002 -0.00281 -0.00255 -0.00256 -0.00276 -0.00250 -0.00251 0.00006 -0.00057 -0.00004 -0.00068 -0.00051 -0.00013 -0.00040 -0.00002 0.00179 0.00185 0.00175 0.00169 0.00175 0.00165 0.00019 0.00016 0.00017 0.00002 -0.00001 0.00000 -0.00012 -0.00015 -0.00014 0.00008 0.00008 0.00007 0.00012 0.00011 0.00011 0.00006 0.00006 0.00006 0.00030 -0.00026 -0.00019 0.00003 -0.00004 -0.00008 -0.00011 -0.00008 -0.00002 -0.00008 -0.00002 -0.00003 -0.00004 0.00004 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00005 -0.00002 -0.00006 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00004 -0.00001 -0.00007 -0.00026 0.00020 0.00005 0.00009 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00030 -0.00015 -0.00004 0.00028 -0.00013 0.00003 -0.00004 0.00001 -0.00014 0.00001 0.00011 0.00007 -0.00005 0.00000 -0.00003 0.00007 -0.00002 0.00000 0.00002 -0.00004 0.00004 0.00013 0.00004 -0.00009 -0.00006 -0.00003 -0.00006 0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00007 0.00003 0.00004 0.00000 0.00000 0.00001 0.00123 0.00054 0.00115 0.00047 0.00093 0.00025 -0.00124 -0.00049 -0.00113 -0.00038 -0.00094 -0.00019 0.00058 0.00056 0.00061 0.00070 0.00069 0.00073 0.00040 0.00039 0.00043 -0.00073 0.00009 -0.00034 0.00048 -0.00003 -0.00002 -0.00042 -0.00041 0.00187 0.00188 0.00195 0.00223 0.00224 0.00231 0.00068 -0.00021 0.00037 -0.00051 0.00005 0.00004 0.00037 0.00036 0.00178 0.00181 0.00179 0.00149 0.00152 0.00150 -0.00010 -0.00010 -0.00013 -0.00007 -0.00007 -0.00011 -0.00008 -0.00008 -0.00012 0.00010 0.00014 0.00008 0.00003 0.00006 0.00001 0.00007 0.00011 0.00005 3.15443 3.39693 3.39681 3.67430 2.64885 2.68136 2.89147 2.64851 2.68148 2.89131 2.06340 2.06338 2.07031 2.93101 2.08972 2.09120 2.93114 2.09131 2.08960 2.07795 2.07521 2.07804 2.08904 2.08787 2.08730 2.08904 2.08733 2.08785 2.05544 2.05472 1.76367 1.79486 1.89525 1.89353 2.17605 2.03020 2.07667 2.17601 2.03049 2.07642 2.12819 1.95865 2.18473 2.12841 1.95879 2.18453 2.15381 2.06455 2.06447 1.96005 1.92299 1.90016 1.90690 1.90623 1.86501 1.95925 1.90018 1.92358 1.90588 1.90724 1.86523 1.83570 1.87653 1.83489 1.97894 1.94640 1.97793 1.93188 1.93471 1.93754 1.88877 1.88780 1.88130 1.93234 1.93745 1.93438 1.88775 1.88886 1.88120 2.16077 -0.82552 -0.12988 -3.11616 -2.13395 1.16295 -2.16187 0.82547 0.12921 3.11655 2.13453 -1.16133 1.01846 3.13245 -1.03834 -1.15460 0.95939 3.07178 -3.09330 -0.97931 1.13308 0.09016 3.05565 -3.07644 -0.11094 -0.01776 -3.12989 -3.13373 0.03732 -1.71736 0.41266 2.45260 1.40073 -2.75243 -0.71249 -0.08871 -3.05544 3.07820 0.11147 0.01697 3.12910 3.13262 -0.03843 1.72002 -2.45088 -0.41032 -1.39777 0.71451 2.75507 -3.12272 1.06440 -1.02601 1.02132 -1.07475 3.11803 -1.01299 -3.10906 1.08372 3.12378 1.02688 -1.06313 1.01478 -1.08212 3.11106 -1.01979 -3.11669 1.07649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000021 0.006935 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.235869e-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 1 1 1 1 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 5 6 10 5 7 8 6 7 9 13 14 15 11 16 17 12 18 19 20 21 22 23 24 25 26 27 28 1.6691 1.7977 1.7976 1.9443 1.4017 1.419 1.5302 1.4016 1.419 1.5301 1.0919 1.0919 1.0956 1.551 1.1058 1.1066 1.5511 1.1067 1.1058 1.0996 1.0982 1.0997 1.1055 1.1049 1.1046 1.1055 1.1046 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 5 5 6 5 5 7 6 6 7 1 1 3 1 1 4 3 3 4 3 3 3 11 11 16 4 4 4 12 12 18 1 1 1 20 20 21 8 8 8 23 23 24 9 9 9 26 26 27 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 10 6 10 10 7 8 8 7 9 9 3 13 13 4 14 14 4 15 15 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.7683 117.7307 101.0652 102.8265 108.5868 108.4858 124.6776 116.3227 118.9842 124.6765 116.3368 118.9709 121.9391 112.2047 125.1847 121.9511 112.2144 125.1716 123.402 118.2923 118.2849 112.3105 110.1783 108.8648 109.2529 109.2218 106.8574 112.2582 108.8683 110.2143 109.1994 109.2759 106.8723 105.1756 107.5099 105.1294 113.39 111.5239 113.329 110.692 110.8481 111.0141 108.218 108.1621 107.7897 110.7194 111.0059 110.83 108.1605 108.2237 107.7843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 6 10 10 2 2 5 5 10 10 2 2 2 5 5 5 6 6 6 7 7 8 8 5 5 8 8 5 5 5 7 7 7 7 7 9 9 6 6 9 9 6 6 6 7 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 13 3 13 3 13 4 14 4 14 4 14 20 21 22 20 21 22 20 21 22 1 13 1 13 4 15 4 15 11 16 17 11 16 17 1 14 1 14 3 15 3 15 12 18 19 12 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 123.7328 -47.3296 -7.5073 -178.5698 -122.3194 66.6182 -123.7946 47.3241 7.4681 178.5868 122.3532 -66.528 58.3203 179.4441 -59.5278 -66.1938 54.93 175.9581 -177.2561 -56.1324 64.8958 5.2071 175.0708 -176.2475 -6.3838 -1.016 -179.3282 -179.5255 2.1623 -98.5048 23.5362 140.4123 80.1277 -157.8313 -40.9552 -5.1219 -175.0519 176.3463 6.4163 0.9692 179.2816 179.4652 -2.2225 98.4479 -140.5288 -23.6122 -80.172 40.8513 157.7679 -178.9132 60.9912 -58.7785 58.5213 -61.5744 178.6559 -58.0355 -178.1312 62.0992 178.9737 58.8282 -60.9173 58.141 -62.0045 178.25 -58.4339 -178.5794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.17139999999995 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:28SO1C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s1s4;s3s4;s3;s4;s1;s8;s9;s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462949 0.000000 2.636173 3.752212 0.000000 2.636294 3.752021 2.467503 0.000000 1.636139 2.612673 1.381315 2.911253 0.000000 1.636381 2.612463 2.911154 1.381191 2.661494 0.000000 3.000689 4.199069 1.404595 1.404762 2.443309 2.443284 0.000000 4.028772 5.009356 1.513558 3.824042 2.498185 4.420664 2.504566 0.000000 4.029013 5.009086 3.823935 1.513554 4.420738 2.498227 2.504617 4.997780 0.000000 1.759708 2.556602 3.733411 3.733554 2.722327 2.722570 4.125065 4.967781 4.968250 0.000000 4.804300 5.970631 2.499246 4.532080 3.360759 5.168275 3.250824 1.527412 5.593209 5.275245 0.000000 4.808718 5.975602 4.528497 2.499556 5.168339 3.366048 3.246135 5.586994 1.527429 5.281890 5.785827 0.000000 2.367794 2.942012 2.130175 3.994777 1.085943 3.673926 3.412039 2.671534 5.501744 3.125711 3.458339 6.226383 0.000000 2.367684 2.941071 3.994714 2.130390 3.673725 1.085960 3.412281 5.501732 2.672176 3.125705 6.226635 3.467547 4.628117 0.000000 4.085011 5.263516 2.146085 2.146080 3.404499 3.404365 1.084498 2.665947 2.665722 5.138525 3.227171 3.218214 4.272787 4.272978 0.000000 4.250050 4.976790 2.168592 4.595622 2.631911 4.963275 3.392946 1.109080 5.872019 5.201016 2.172883 6.572059 2.371133 6.034457 3.687731 0.000000 4.738568 5.655491 2.162858 4.036363 3.334355 4.862557 2.670762 1.109452 4.975245 5.862005 2.174714 5.648228 3.611604 5.901628 2.461463 1.763894 0.000000 4.736594 5.651021 4.037430 2.162509 4.862137 3.331857 2.672961 4.977695 1.109544 5.862026 5.660994 2.174832 5.901045 3.608429 2.465993 5.868461 4.708954 0.000000 4.249426 4.976676 4.597024 2.168758 4.963903 2.630419 3.394646 5.874277 1.109020 5.197736 6.577824 2.172733 6.035301 2.368597 3.689912 6.655736 5.870841 1.763936 0.000000 2.407925 2.849212 4.183242 4.671210 3.003477 3.698860 4.857759 5.206482 5.988460 1.097249 5.451086 6.318971 3.013877 4.145468 5.863606 5.237266 6.195355 6.828025 6.248229 0.000000 2.408963 3.523610 3.670667 3.664907 2.977004 2.969329 3.944177 4.810207 4.801615 1.096127 4.827818 4.823211 3.459834 3.448178 4.837431 5.207032 5.715498 5.710173 5.191577 1.754917 0.000000 2.407777 2.841180 4.675315 4.193308 3.698742 3.011679 4.866001 5.991308 5.219240 1.097326 6.318145 5.475375 4.141961 3.022494 5.872926 6.251255 6.832172 6.206002 5.244498 1.741791 1.755110 0.000000 5.822202 6.911096 3.459576 5.544906 4.304382 6.227378 4.208454 2.176983 6.540004 6.299908 1.095614 6.721232 4.238402 7.292831 4.028803 2.511224 2.507803 6.493799 7.546572 6.385895 5.861488 7.359726 0.000000 4.570972 5.730486 2.769299 4.787077 3.206572 5.169833 3.688410 2.180073 5.969600 4.714305 1.096913 6.077731 3.137672 6.200309 3.912758 2.536903 3.095222 6.222509 6.894851 4.739953 4.222842 5.773273 1.770617 0.000000 5.021274 6.324214 2.759221 4.241997 3.799931 5.063181 3.027361 2.181455 5.077976 5.425472 1.097266 5.049170 4.154182 6.060588 2.777135 3.095080 2.546548 5.133267 6.129330 5.773796 4.824163 6.387695 1.771027 1.768629 0.000000 5.826196 6.915622 5.541598 3.459787 6.227369 4.308905 4.204428 6.534089 2.176980 6.306227 6.722726 1.095618 7.292503 4.246756 4.020840 7.540381 6.481020 2.507614 2.511301 7.361095 5.855784 6.410175 7.602133 7.077774 5.921593 0.000000 5.025796 6.328440 4.236260 2.759139 5.062308 3.805323 3.020259 5.068297 2.181550 5.434874 5.048291 1.097269 6.059102 4.163403 2.763571 6.120743 5.113977 2.547045 3.095018 6.388169 4.826796 5.801155 5.918349 5.391665 4.197457 1.771031 0.000000 4.578363 5.740178 4.783334 2.770253 5.170977 3.215093 3.683274 5.962398 2.180068 4.722800 6.072439 1.096903 6.201265 3.152130 3.902866 6.890075 6.209478 3.095310 2.536435 5.776770 4.215514 4.768585 7.070953 6.170856 5.384186 1.770590 1.768602 0.000000 0.7993580 0.7777171 0.4666013 -9.90193 -9.90190 -9.89734 -9.89728 -9.88598 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 S 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1.17444 0.81392 0.76352 0.33907 0.93777 0.90778 0.72693 -0.21461 -0.24966 0.18615 1.17396 0.81412 0.72727 0.65234 0.86738 0.92909 0.98899 0.20730 0.08983 0.32942 1.17396 0.81412 0.72733 0.65250 0.89330 0.90321 0.98866 0.25585 0.04139 0.32962 1.17417 0.81403 0.72903 0.57013 0.89306 0.91993 0.87606 0.02756 0.26884 0.30609 1.17424 0.81420 0.72311 0.68992 0.87687 0.91743 0.88783 0.13691 0.19954 0.11971 1.17425 0.81420 0.72310 0.68988 0.89107 0.90300 0.88805 0.15941 0.17622 0.12045 1.17415 0.81416 0.73032 0.75816 0.96363 0.95176 0.86401 0.25653 0.21810 0.11171 1.17423 0.81436 0.72863 0.66784 0.92402 0.92086 0.87297 0.22318 0.22674 0.13811 1.17423 0.81436 0.72862 0.66790 0.92712 0.91731 0.87345 0.22925 0.21992 0.13889 0.50484 0.18905 0.50485 0.18888 0.52065 0.23220 0.51318 0.27631 0.51179 0.26798 0.51171 0.26808 0.51323 0.27633 0.50217 0.21734 0.50317 0.23933 0.50212 0.21705 0.51500 0.26193 0.51396 0.26233 0.51398 0.25496 0.51498 0.26194 0.51400 0.25482 0.51395 0.26236 0.2648 -2.6535 -3.3397 4.2737 -73.1746 -88.9383 -84.6436 1.6182 1.1376 -11.3697 9.0776 -6.6861 -2.3915 1.6182 1.1376 -11.3697 2.0703 -73.2883 4.9118 5.7187 -8.2591 7.9599 0.8821 -10.6972 -24.8367 3.4138 -1547.2243 -1695.5743 -392.7034 -5.7542 5.1072 19.6954 -104.0574 4.7679 -21.1505 -500.9752 -341.1384 -334.6037 -9.8666 9.5415 -0.8080 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 0 168.17139999999995 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:28SO1C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s1s4;s3s4;s3;s4;s1;s8;s9;s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.669093 0.000000 2.804064 4.068043 0.000000 2.804006 4.067825 2.498767 0.000000 1.797716 2.968762 1.401729 2.997886 0.000000 1.797616 2.968090 2.997787 1.401576 2.810344 0.000000 3.182672 4.509812 1.418954 1.418987 2.498314 2.498196 0.000000 4.191962 5.306566 1.530159 3.875432 2.491669 4.523946 2.541462 0.000000 4.191939 5.306649 3.875204 1.530059 4.523908 2.491644 2.541230 5.073246 0.000000 1.944338 2.795002 4.139402 4.137743 3.039814 3.037811 4.576020 5.358767 5.355848 0.000000 5.050478 6.382815 2.559088 4.583661 3.417769 5.286508 3.296291 1.551006 5.635609 5.777910 0.000000 5.048388 6.381000 4.582302 2.558288 5.284454 3.416503 3.295581 5.635143 1.551087 5.772123 5.785591 0.000000 2.430582 3.179211 2.218332 4.087233 1.091917 3.800803 3.505519 2.754205 5.613533 3.308948 3.624735 6.356621 0.000000 2.430614 3.178460 4.087133 2.218058 3.800884 1.091910 3.505322 5.613538 2.754097 3.305883 6.358781 3.623544 4.716198 0.000000 4.277075 5.559960 2.165036 2.164985 3.459442 3.459255 1.095584 2.705980 2.705557 5.631085 3.268280 3.268318 4.377957 4.377623 0.000000 4.357528 5.220562 2.175224 4.649420 2.584887 5.066691 3.429287 1.105829 5.958644 5.476397 2.181647 6.622006 2.400259 6.134245 3.730244 0.000000 4.878110 5.888137 2.158927 4.089048 3.316714 4.955946 2.703222 1.106606 5.070372 6.249706 2.181819 5.717192 3.663484 6.014813 2.498004 1.776843 0.000000 4.878910 5.889679 4.088566 2.158924 4.956298 3.317232 2.702407 5.069598 1.106660 6.247719 5.715628 2.181640 6.015302 3.664188 2.496187 5.980336 4.825335 0.000000 4.358673 5.221601 4.649689 2.175556 5.067576 2.585893 3.429268 5.958827 1.105779 5.474271 6.623048 2.181977 6.135173 2.401315 3.729597 6.757749 5.980580 1.777016 0.000000 2.471646 2.915318 4.509989 4.983629 3.230953 3.936949 5.218780 5.534161 6.305037 1.099631 5.963479 6.777662 3.123756 4.272072 6.273700 5.437044 6.491081 7.128966 6.460510 0.000000 2.504249 3.734355 4.022776 4.027386 3.171630 3.178953 4.374848 5.161780 5.168473 1.098167 5.303144 5.307773 3.545371 3.556269 5.341866 5.419969 6.088638 6.093933 5.430231 1.836831 0.000000 2.471005 2.925348 4.978777 4.494316 3.937451 3.216395 5.207381 6.302885 5.514143 1.099683 6.776137 5.937374 4.278721 3.106668 6.261100 6.461513 7.124951 6.473575 5.418082 1.818188 1.836231 0.000000 6.056294 7.295760 3.516261 5.606572 4.348218 6.352636 4.262086 2.199880 6.599275 6.785391 1.105501 6.735645 4.387036 7.432303 4.079929 2.520065 2.516872 6.568106 7.610340 6.878024 6.325843 7.809728 0.000000 4.825471 6.189715 2.833481 4.827243 3.276017 5.283353 3.726420 2.201394 5.987401 5.200468 1.104876 6.047082 3.331085 6.318840 3.948316 2.541773 3.105485 6.254575 6.911297 5.293091 4.652537 6.243304 1.790701 0.000000 5.298551 6.762301 2.818626 4.282602 3.879692 5.171728 3.064179 2.203265 5.094529 6.007578 1.104566 5.028114 4.333728 6.197163 2.803858 3.106367 2.547423 5.151915 6.144813 6.371186 5.413670 6.925134 1.789818 1.785090 0.000000 6.054603 7.294538 5.605748 3.515899 6.351114 4.347230 4.261888 6.599290 2.200298 6.779082 6.735457 1.105499 7.430667 4.385925 4.080423 7.610001 6.570428 2.517713 2.520326 7.809721 6.330867 6.850666 7.630252 7.058307 5.910488 0.000000 5.296295 6.760395 4.280967 2.817909 5.169282 3.878503 3.063384 5.093953 2.203251 6.002388 5.027593 1.104590 6.194591 4.332697 2.804084 6.143706 5.153989 2.546458 3.106534 6.930558 5.415598 6.346441 5.910449 5.346630 4.158472 1.789818 0.000000 4.821365 6.185737 4.824468 2.831644 5.279341 3.273387 3.724691 5.985777 2.201224 5.192213 6.046898 1.104862 6.314566 3.328806 3.947726 6.908547 6.254972 3.105235 2.542546 6.241262 4.656997 5.263222 7.058557 6.109204 5.347556 1.790753 1.785037 0.000000 0.7754751 0.6698821 0.4240052 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 28740 LenC2= 5554 LenP2D= 18136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.62D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -862.444829494563 -862.518555273777 -0.073725779213 -862.820133672724 -0.301578398948 -860.505395709818 2.314737962907 -862.732093768870 -2.226698059052 -862.962737893846 -0.230644124976 -862.971295772803 -0.008557878956 -862.972448159089 -0.001152386287 -862.972568384492 -0.000120225402 -862.972570059082 -0.000001674590 -862.972511674832 0.000058384251 -862.972511934056 -0.000000259225 -862.972511931726 0.000000002330 -862.972512081247 -0.000000149521 -862.972512093115 -0.000000011868 -862.972512093295 -0.000000000180 -862.972512093283 0.000000000012 -862.972512093313 -0.000000000031 -862.972512093 18 8.612120083152e+02 -3.731307809469e+03 1.154465925564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04174439e-01 -1.04395977e+00 -1.31394412e+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 16 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004228423 -0.043663279 -0.074254164 -0.015927266 0.156945678 0.111658012 0.001676107 -0.015793283 0.007652750 0.001616670 -0.015758741 0.007568275 0.073343536 -0.044251195 0.004748546 -0.062569120 -0.058231677 0.005204687 0.001170821 -0.011868004 -0.001586935 0.004109779 0.003577428 0.010533095 -0.004813146 0.002824536 0.010535510 -0.003346311 0.029189465 -0.072230326 0.004292229 -0.003995573 -0.005721041 -0.003295354 -0.004827673 -0.005655840 -0.002775877 0.010276514 -0.000653508 0.000614412 0.010586101 -0.000665493 0.000767879 -0.007055070 0.002602204 -0.000912781 0.000341019 -0.001934290 -0.001758651 0.000633594 -0.002484215 0.001527940 0.000948624 -0.002513548 0.000806465 0.000500430 -0.001939325 0.006683526 0.001761398 0.007293742 0.000830421 -0.008053294 0.002987856 -0.006775086 0.000411525 0.007399115 0.005889616 -0.003164640 0.000332640 0.000285647 0.004287769 -0.003267722 -0.003485974 -0.003101762 -0.001371488 -0.005097675 -0.004323497 0.000383674 0.004097170 -0.002329011 -0.001314701 -0.001183400 0.004132620 -0.003307511 0.156945678 0.028353368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -863.046390421266 -863.046707321297 -0.000316900032 -863.046674832767 0.000032488531 -863.046707895707 -0.000033062940 -863.046709840837 -0.000001945131 -863.046794399580 -0.000084558743 -863.046794646070 -0.000000246490 -863.046794508464 0.000000137607 -863.046794681357 -0.000000172893 -863.046794685395 -0.000000004038 -863.046794685962 -0.000000000567 -863.046794686048 -0.000000000086 -863.046794686060 -0.000000000012 -863.046794686074 -0.000000000014 -863.046794686 14 8.595486285931e+02 -3.652599647567e+03 1.116484279347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -88.256938 -18.723797 -9.934679 -9.929850 -9.929819 -9.920223 -9.920187 -9.906498 -9.906492 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0.814938 0.818831 0.867453 0.891987 0.900151 0.920367 0.960612 0.963687 0.965072 1.009634 1.039328 1.064038 1.070017 1.077127 1.079103 1.080297 1.088557 1.093941 1.095865 1.110551 1.113982 1.135692 1.151441 1.264359 1.264626 1.284352 1.363850 1.418940 1.446468 5.110473 5.171680 5.209766 7.480845 22.343734 22.520511 22.522353 22.578913 22.582899 22.641736 22.646983 22.666132 22.676012 22.764850 41.442214 191.747467 121.097765 29.120862 15.954833 15.956400 15.956591 15.953460 15.953943 15.957451 15.957664 15.957738 15.957758 15.953896 18.403323 17.467770 17.469798 17.473115 2.485855 1.858979 1.461067 1.995154 1.419450 1.526382 1.551163 1.481544 1.556665 1.614019 1.454099 1.113277 1.313224 1.637764 1.252265 1.338963 0.991325 1.126021 1.120972 1.188784 1.610117 1.188735 1.348437 1.211297 1.259844 1.194325 1.212262 1.229055 1.316698 1.204323 1.233364 2.124101 2.150255 1.412165 1.445306 2.786475 2.219801 2.513709 2.086716 1.590279 1.236004 1.045744 1.002200 1.255164 0.997333 1.209915 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74095 1.22750 0.97651 1.00666 1.09717 0.69477 1.79879 1.79744 1.79779 0.20938 0.20851 0.20968 0.71750 0.71175 0.70386 0.52582 0.39298 0.53517 1.13290 0.85896 0.97393 1.02491 1.21292 0.95542 1.07733 0.52907 0.37310 0.43320 1.17448 0.81396 0.76439 0.35778 0.92345 0.89593 0.73559 -0.20136 -0.26108 0.17663 1.17448 0.81396 0.76440 0.35759 0.92913 0.89042 0.73554 -0.20467 -0.25778 0.17622 1.17429 0.81410 0.72753 0.73212 0.79958 0.88961 0.94680 0.19156 0.07856 0.35943 1.17429 0.81410 0.72750 0.73196 0.84144 0.84790 0.94687 0.23490 0.03541 0.35939 1.17422 0.81408 0.73067 0.57571 0.88524 0.91156 0.86653 0.00780 0.26138 0.30310 1.17428 0.81421 0.72306 0.69942 0.86970 0.91118 0.88680 0.13720 0.18613 0.13104 1.17428 0.81421 0.72306 0.69947 0.88679 0.89420 0.88669 0.15812 0.16536 0.13111 1.17438 0.81422 0.73572 0.77521 0.95895 0.91652 0.78654 0.23087 0.20023 0.13500 1.17427 0.81438 0.72736 0.67864 0.91794 0.91002 0.86932 0.21936 0.21853 0.14836 1.17427 0.81438 0.72734 0.67869 0.92183 0.90607 0.86935 0.22639 0.21145 0.14842 0.50625 0.21315 0.50626 0.21309 0.51518 0.25066 0.51409 0.27405 0.51227 0.26916 0.51226 0.26920 0.51410 0.27396 0.50252 0.22575 0.50365 0.24273 0.50257 0.22624 0.51093 0.27025 0.51050 0.26632 0.51112 0.26186 0.51093 0.27025 0.51111 0.26184 0.51050 0.26630 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 S O C C C C C C C C C C H H H H H H H H H H H H H H H H 0.647772 -0.571735 0.620238 0.620703 -0.713587 -0.713761 -0.530288 -0.533012 -0.533283 -0.727649 -0.678185 -0.678188 0.280604 0.280650 0.234152 0.211860 0.218579 0.218542 0.211935 0.271736 0.253627 0.271184 0.218822 0.223188 0.227023 0.218821 0.227055 0.223196 0.00000 1.10575271e-01 -1.11084897e+00 -1.35802480e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2811 -2.8235 -3.4518 4.4683 -72.8076 -88.6983 -85.8967 1.6158 1.3355 -13.2906 9.6599 -6.2307 -3.4292 1.6158 1.3355 -13.2906 2.5884 -81.7636 5.8469 6.1900 -10.2499 7.5378 1.3449 -15.3277 -30.2812 3.9394 -1576.0053 -1971.0694 -412.4341 5.6365 4.6486 36.1132 -127.4104 3.8772 -17.9196 -544.9845 -352.9109 -391.0631 -10.1477 11.8068 4.0796 0 -863.0467947 4.045E-9 3.067E-5 7.1819154,-4.6324064,-2.5495089,1.201302,0.9928925,-9.8812198 C01[X(C10H16O1S1)] 0.1105753 -1.110849 -1.3580248 @ 0.000005920 -0.000206465 -0.000009281 -0.000002586 0.000066337 0.000026927 0.000014308 0.000022286 -0.000069495 -0.000002351 0.000016146 -0.000026320 0.000001414 0.000038410 0.000020310 0.000005707 0.000056242 0.000011281 -0.000002888 0.000023469 0.000013760 -0.000013184 0.000036300 0.000023470 0.000007802 0.000022600 0.000002395 0.000005504 0.000013078 0.000012176 -0.000028115 -0.000015560 -0.000036124 0.000007073 0.000000774 -0.000022952 0.000019087 -0.000042753 0.000005380 -0.000007153 -0.000043699 0.000007514 0.000002435 0.000021772 -0.000014166 -0.000002962 -0.000013212 -0.000002301 0.000006990 -0.000016603 0.000010023 -0.000007682 -0.000006016 0.000010179 0.000009583 0.000001091 0.000003552 -0.000024665 -0.000018558 -0.000010451 -0.000002266 0.000028473 0.000010151 0.000036761 -0.000009660 -0.000006420 -0.000027328 0.000012052 0.000003787 0.000000726 -0.000019921 0.000011881 0.000000193 0.000009259 0.000006127 0.000018603 0.000024470 0.000003483 -0.000022008 0.000012398 0.000001732 0.000001081 -0.000012707 0.000013381 168.17139999999995 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:28SO1C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s1s4;s3s4;s3;s4;s1;s8;s9;s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000283645 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.17139999999995 0 1 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:28SO1C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s1s4;s3s4;s3;s4;s1;s8;s9;s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18309.inp" -scrdir="/scratch/" chk=000283645-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283645 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 32 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000046 0.078754 0.032620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.765637e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.5199641733 160 364 160 50 50 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 28 28 28 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 0 168.17139999999995 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:28SO1C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s1s4;s3s4;s3;s4;s1;s8;s9;s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.669092 0.000000 2.804064 4.068042 0.000000 2.804006 4.067825 2.498766 0.000000 1.797715 2.968762 1.401728 2.997885 0.000000 1.797616 2.968090 2.997787 1.401576 2.810344 0.000000 3.182672 4.509812 1.418954 1.418986 2.498313 2.498196 0.000000 4.191962 5.306566 1.530159 3.875432 2.491669 4.523946 2.541463 0.000000 4.191939 5.306649 3.875204 1.530059 4.523908 2.491644 2.541230 5.073247 0.000000 1.944338 2.795001 4.139402 4.137743 3.039814 3.037811 4.576020 5.358767 5.355848 0.000000 5.050478 6.382815 2.559088 4.583660 3.417769 5.286508 3.296291 1.551007 5.635609 5.777909 0.000000 5.048389 6.381000 4.582302 2.558288 5.284454 3.416503 3.295581 5.635144 1.551087 5.772123 5.785590 0.000000 2.430582 3.179211 2.218333 4.087234 1.091918 3.800803 3.505519 2.754206 5.613534 3.308948 3.624735 6.356622 0.000000 2.430614 3.178459 4.087133 2.218058 3.800884 1.091910 3.505322 5.613538 2.754097 3.305882 6.358781 3.623545 4.716198 0.000000 4.277075 5.559960 2.165037 2.164985 3.459442 3.459255 1.095584 2.705980 2.705557 5.631085 3.268280 3.268318 4.377958 4.377624 0.000000 4.357528 5.220562 2.175224 4.649420 2.584888 5.066691 3.429288 1.105829 5.958644 5.476398 2.181647 6.622006 2.400259 6.134245 3.730243 0.000000 4.878110 5.888137 2.158927 4.089047 3.316713 4.955947 2.703222 1.106606 5.070372 6.249706 2.181819 5.717192 3.663484 6.014813 2.498004 1.776843 0.000000 4.878909 5.889678 4.088566 2.158924 4.956297 3.317232 2.702406 5.069597 1.106660 6.247718 5.715627 2.181640 6.015302 3.664188 2.496187 5.980335 4.825335 0.000000 4.358673 5.221600 4.649689 2.175556 5.067575 2.585892 3.429267 5.958827 1.105779 5.474270 6.623047 2.181977 6.135173 2.401314 3.729597 6.757749 5.980580 1.777017 0.000000 2.471646 2.915317 4.509989 4.983629 3.230953 3.936949 5.218779 5.534161 6.305037 1.099632 5.963479 6.777663 3.123756 4.272072 6.273701 5.437044 6.491081 7.128966 6.460510 0.000000 2.504249 3.734354 4.022776 4.027386 3.171630 3.178953 4.374848 5.161781 5.168473 1.098167 5.303144 5.307773 3.545370 3.556269 5.341867 5.419970 6.088638 6.093933 5.430231 1.836831 0.000000 2.471006 2.925348 4.978777 4.494317 3.937451 3.216396 5.207381 6.302885 5.514144 1.099682 6.776137 5.937375 4.278721 3.106668 6.261101 6.461514 7.124952 6.473575 5.418082 1.818188 1.836230 0.000000 6.056294 7.295760 3.516261 5.606572 4.348218 6.352637 4.262086 2.199880 6.599275 6.785391 1.105502 6.735645 4.387037 7.432303 4.079928 2.520065 2.516872 6.568105 7.610340 6.878024 6.325843 7.809729 0.000000 4.825471 6.189715 2.833481 4.827243 3.276017 5.283353 3.726420 2.201394 5.987401 5.200468 1.104875 6.047082 3.331085 6.318840 3.948315 2.541773 3.105485 6.254574 6.911297 5.293092 4.652537 6.243304 1.790701 0.000000 5.298552 6.762301 2.818626 4.282601 3.879693 5.171728 3.064179 2.203266 5.094529 6.007578 1.104567 5.028114 4.333729 6.197163 2.803858 3.106368 2.547424 5.151914 6.144813 6.371186 5.413670 6.925134 1.789819 1.785090 0.000000 6.054603 7.294538 5.605748 3.515899 6.351114 4.347230 4.261888 6.599291 2.200298 6.779081 6.735457 1.105499 7.430667 4.385926 4.080423 7.610001 6.570429 2.517714 2.520326 7.809721 6.330868 6.850667 7.630252 7.058307 5.910488 0.000000 5.296295 6.760395 4.280967 2.817909 5.169282 3.878503 3.063383 5.093953 2.203250 6.002387 5.027592 1.104590 6.194592 4.332697 2.804084 6.143707 5.153990 2.546458 3.106534 6.930558 5.415598 6.346441 5.910449 5.346630 4.158472 1.789818 0.000000 4.821365 6.185737 4.824468 2.831644 5.279341 3.273387 3.724691 5.985777 2.201224 5.192212 6.046897 1.104862 6.314566 3.328806 3.947727 6.908547 6.254973 3.105235 2.542546 6.241263 4.656997 5.263222 7.058557 6.109204 5.347555 1.790753 1.785036 0.000000 C10H16OS 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 0 168.17139999999995 AuxInfo=1/0/N:11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:28SO1C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s1s4;s3s4;s3;s4;s1;s8;s9;s5;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7754752 0.6698821 0.4240052 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= 28740 LenC2= 5554 LenP2D= 18136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.62D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -862.481801984896 -862.053391998727 0.428409986169 -861.968761945148 0.084630053580 -862.382461536375 -0.413699591228 -863.002283094864 -0.619821558489 -863.025741925646 -0.023458830782 -863.045223576844 -0.019481651198 -863.046302454847 -0.001078878003 -863.046638238753 -0.000335783906 -863.046645006813 -0.000006768060 -863.046857082470 -0.000212075656 -863.046856127016 0.000000955454 -863.046857465634 -0.000001338617 -863.046857539471 -0.000000073837 -863.046857603830 -0.000000064359 -863.046857609384 -0.000000005554 -863.046857609609 -0.000000000225 -863.046857609626 -0.000000000017 -863.046857609641 -0.000000000015 -863.046857610 19 8.595482925632e+02 -3.652599106360e+03 1.116483992014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048432. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.32D-15 1.15D-09 XBig12= 4.08D+02 1.39D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.32D-15 1.15D-09 XBig12= 1.68D+02 2.45D+00. 84 vectors produced by pass 2 Test12= 6.32D-15 1.15D-09 XBig12= 9.73D-01 1.03D-01. 84 vectors produced by pass 3 Test12= 6.32D-15 1.15D-09 XBig12= 5.91D-04 4.09D-03. 45 vectors produced by pass 4 Test12= 6.32D-15 1.15D-09 XBig12= 5.64D-08 3.27D-05. 4 vectors produced by pass 5 Test12= 6.32D-15 1.15D-09 XBig12= 1.69D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 6.32D-15 1.15D-09 XBig12= 6.06D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.83D-15 Solved reduced A of dimension 387 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.804 0.059 150.029 -8.043 -0.026 103.753 365.875 0.253 282.568 -1.938 -0.029 190.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1188.800S 2018-03-27T05:01:02.000+02:00 -88.25694 -18.72379 -9.93468 -9.92986 -9.92984 -9.92024 -9.92022 -9.90650 -9.90650 -9.89025 -9.89024 -9.88685 -7.85097 -5.87001 -5.86884 -5.86827 -0.89890 -0.78413 -0.73271 -0.73186 -0.67645 -0.66235 -0.65153 -0.58530 -0.58230 -0.55190 -0.51909 -0.45738 -0.45695 -0.44170 -0.40949 -0.40146 -0.39805 -0.39496 -0.38841 -0.37513 -0.37298 -0.35902 -0.35417 -0.33613 -0.33540 -0.31625 -0.30495 -0.30158 -0.29331 -0.27751 -0.23407 -0.20397 -0.19819 -0.16319 -0.04851 -0.04748 -0.02178 0.02209 0.03249 0.06132 0.07833 0.09720 0.09787 0.10779 0.10972 0.11574 0.13088 0.14595 0.14957 0.15079 0.15511 0.16117 0.16419 0.16485 0.17430 0.18679 0.18722 0.19826 0.20146 0.21069 0.21683 0.23125 0.24353 0.24966 0.25305 0.25798 0.26934 0.27240 0.28871 0.30030 0.30387 0.30932 0.33709 0.34018 0.34824 0.35957 0.38127 0.39933 0.40568 0.41448 0.42030 0.43482 0.45592 0.45844 0.46643 0.47695 0.51694 0.52109 0.56008 0.58167 0.58613 0.58841 0.64230 0.64572 0.68093 0.68893 0.70637 0.75098 0.76232 0.81495 0.81881 0.86745 0.89198 0.90016 0.92036 0.96060 0.96368 0.96507 1.00961 1.03932 1.06404 1.07001 1.07713 1.07909 1.08030 1.08855 1.09395 1.09586 1.11055 1.11397 1.13569 1.15144 1.26435 1.26460 1.28435 1.36385 1.41894 1.44646 5.11045 5.17169 5.20976 7.48084 22.34372 22.52051 22.52234 22.57891 22.58289 22.64173 22.64697 22.66612 22.67600 22.76484 41.44222 191.74746 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 S O C C C C C C C C C C H H H H H H H H H H H H H H H H 0.647950 -0.571743 0.620049 0.620415 -0.713683 -0.713788 -0.530094 -0.532950 -0.533102 -0.727584 -0.678209 -0.678201 0.280628 0.280655 0.234139 0.211858 0.218581 0.218530 0.211924 0.271715 0.253628 0.271150 0.218826 0.223193 0.227040 0.218817 0.227055 0.223201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O C C C C C C C C C C 0.647950 -0.571743 0.620049 0.620415 -0.433055 -0.433133 -0.295956 -0.102511 -0.102648 0.068909 -0.009150 -0.009128 0.00000 1.12675019e+00 5.37533657e-03 1.34927480e+00 1.75804346e+02 5.88642043e-02 1.50029308e+02 -8.04349992e+00 -2.62194038e-02 1.03753399e+02 0.0016 0.0019 0.0024 7.7792 10.5421 12.7324 19.9705 25.8927 86.7607 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 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 18.4385 25.7658 86.7568 94.6707 107.9871 139.2794 176.2136 185.8777 192.4768 226.1464 229.3960 264.6375 286.0427 290.5772 344.7887 376.9414 385.6431 443.6530 508.0731 547.5240 617.3405 641.9319 692.8362 693.2274 737.2681 754.9848 779.6371 789.9153 796.9660 812.1841 870.9324 918.2263 944.8900 972.0125 982.4902 1020.4079 1061.8909 1062.7082 1069.8287 1073.4830 1157.8808 1191.0786 1234.9198 1243.6702 1250.3933 1273.6566 1303.9357 1307.1754 1343.0399 1387.2916 1389.6760 1403.9524 1417.4201 1453.8903 1470.6788 1471.3133 1473.4213 1473.7512 1487.6863 1489.1173 1521.5342 1562.3020 2981.9139 2982.2217 2994.0084 2994.3900 3020.5174 3046.5681 3046.8322 3079.3054 3079.7136 3087.9110 3088.3349 3133.2727 3171.3313 3182.3229 3188.0838 3189.6354 2.2194 2.4972 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