Gaussian 09 GINC-KIMIK2021 CBGUSER 000079816 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:8,6,4,3,5,12,13,10,11,7,15,14,9,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:33OO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1517.inp" -scrdir="/scratch/" chk=000079816.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079816 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 7 9 15 4 5 16 17 6 18 19 7 20 21 8 22 23 24 25 26 27 28 10 11 12 29 13 30 14 31 14 32 15 33 1.421 1.3708 1.2342 1.5313 1.5279 1.0971 1.097 1.5292 1.097 1.0972 1.523 1.0971 1.097 1.5213 1.0961 1.096 1.0979 1.0963 1.0946 1.0947 1.0946 1.39 1.39 1.3949 1.0863 1.395 1.0856 1.3949 1.0869 1.3949 1.0869 1.4543 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 6 6 6 26 26 27 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 10 11 11 12 29 29 13 30 30 14 31 31 14 32 32 13 15 15 14 33 33 116.8208 113.4253 108.9299 108.9897 109.2857 109.2413 106.7527 113.4197 109.1521 108.8338 109.1861 109.2998 106.7323 111.5108 110.1427 110.2049 109.5411 109.3787 105.9045 111.3582 109.7901 109.781 109.1251 109.4248 107.2686 108.8597 111.6614 109.1206 107.7117 110.0414 109.4287 110.2318 110.9848 111.0258 108.0902 108.0755 108.3273 119.6403 119.659 120.7007 119.6478 120.5618 119.7904 119.6519 122.6491 117.6758 120.005 119.1303 120.8647 119.9969 118.7538 121.2482 119.9978 120.0257 119.9765 123.0903 120.2452 116.6645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 7 7 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 5 24 25 10 11 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 13 15 13 15 12 15 12 15 2 33 2 33 150.7944 32.0054 -89.0924 -150.0013 30.0032 -178.9859 -57.0103 59.1234 59.0683 -178.9562 -62.8224 -57.0537 64.9219 -178.9443 -178.654 59.5086 -56.9799 -56.9066 -178.744 64.7675 59.5541 -62.2834 -178.7718 -177.0348 -56.065 61.6244 61.0086 -178.0216 -60.3322 -55.4043 65.5655 -176.7451 -179.3614 -58.1254 61.0966 -57.1767 64.0593 -176.7187 58.487 179.723 -61.055 -179.8539 -60.1311 60.4153 58.7878 178.5106 -60.9429 -58.3057 61.4171 -178.0364 179.9933 0.0117 -0.0113 -179.9929 -179.9832 1.8079 0.0214 -178.1876 -0.0058 -179.9907 179.9759 -0.009 -0.0143 -179.6336 178.2828 -1.3365 0.0127 -179.9803 179.9973 0.0043 -0.0026 179.9904 179.607 -0.4 179.9669 -0.0092 -0.0261 179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6657 LenP2D= 21680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.90D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00353 0.00387 0.00399 0.00482 0.00551 0.01368 0.01913 0.02142 0.02155 0.02159 0.02163 0.02183 0.02197 0.02199 0.02289 0.02461 0.03478 0.03530 0.03558 0.03645 0.04816 0.04831 0.04853 0.04898 0.05113 0.05540 0.05609 0.05636 0.07231 0.08254 0.08344 0.08407 0.08430 0.10819 0.12112 0.12206 0.12250 0.12272 0.13812 0.14914 0.15986 0.16000 0.16001 0.16002 0.16024 0.16049 0.16323 0.21083 0.21781 0.21910 0.21970 0.21978 0.22156 0.22411 0.22996 0.24143 0.24351 0.25044 0.28053 0.29378 0.29536 0.29764 0.30104 0.30495 0.33357 0.33772 0.33990 0.33997 0.34004 0.34013 0.34015 0.34064 0.34118 0.34161 0.34227 0.34283 0.34289 0.34582 0.34878 0.35176 0.35194 0.35271 0.36477 0.38412 0.42344 0.43290 0.46288 0.46656 0.47496 0.48732 0.54092 0.89218 RFO step: Lambda=-3.26186981D-07. 1 2 3 0.00275625 0.00000346 0.00000000 0.00000142 0.00000037 0.00000037 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 A54 A55 A56 A57 A58 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.79999 2.63270 2.38722 2.92070 2.92256 2.09794 2.09775 2.92116 2.09726 2.09724 2.88949 2.09141 2.09147 2.91780 2.09605 2.09593 2.09640 2.09644 2.08884 2.09070 2.09068 2.68541 2.69144 2.65020 2.06713 2.65557 2.06661 2.69077 2.07364 2.68461 2.07067 2.79168 2.11827 2.06828 1.96574 1.90437 1.90484 1.91428 1.91440 1.85700 1.97509 1.90845 1.90791 1.90653 1.90688 1.85514 1.95385 1.91938 1.91948 1.90172 1.90105 1.86612 1.96911 1.90574 1.90581 1.91195 1.91238 1.85536 1.86875 1.90605 1.90774 1.94058 1.93924 1.90091 1.94612 1.93742 1.93669 1.88124 1.88135 1.87827 2.01239 2.17064 2.10015 2.08787 2.06871 2.12660 2.08340 2.11109 2.08870 2.10736 2.09030 2.08553 2.10960 2.10992 2.06366 2.07798 2.09251 2.11269 2.18311 2.10175 1.99833 -3.12958 1.05069 -1.02733 3.14152 0.00032 -3.13769 -1.00827 1.01602 1.01541 -3.13835 -1.11406 -1.00711 1.12231 -3.13659 -3.13082 1.03570 -1.01492 -1.00634 -3.12302 1.10955 1.02720 -1.08947 -3.14009 -3.13797 -1.00761 1.01425 1.01471 -3.13811 -1.11625 -1.00793 1.12243 -3.13888 -3.13810 -1.05733 1.06302 -1.01127 1.06951 -3.09333 1.01859 3.09936 -1.06347 3.13923 -1.04610 1.04173 1.01237 3.11023 -1.08513 -1.01670 1.08116 -3.11420 -3.13896 0.00189 0.00225 -3.14008 3.13841 -0.00387 -0.00276 3.13814 -0.00025 3.14155 -3.14108 0.00073 0.00128 -3.14063 -3.13963 0.00164 -0.00121 3.14038 3.14017 -0.00143 0.00068 -3.14090 -3.14059 0.00101 -3.14030 0.00125 0.00128 -3.14035 -0.00020 0.00001 0.00011 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00005 0.00004 0.00000 0.00002 0.00001 0.00008 0.00001 -0.00006 -0.00001 -0.00011 0.00002 0.00004 0.00002 0.00006 0.00003 -0.00006 0.00001 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00003 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00006 -0.00003 -0.00003 0.00007 -0.00005 -0.00005 0.00010 -0.00001 0.00003 -0.00002 0.00003 0.00005 -0.00008 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00011 -0.00001 0.00002 0.00003 0.00005 0.00006 -0.00003 -0.00003 -0.00010 -0.00003 -0.00003 0.00002 0.00003 0.00001 -0.00005 0.00002 -0.00007 0.00012 0.00008 -0.00008 0.00003 -0.00014 -0.00002 -0.00003 -0.00007 0.00014 -0.00006 0.00001 0.00001 -0.00010 -0.00009 0.00008 -0.00018 0.00017 0.00013 0.00005 0.00001 -0.00007 0.00006 -0.00002 -0.00004 0.00007 -0.00010 0.00029 -0.00009 0.00009 -0.00025 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00003 -0.00024 0.00023 0.00002 -0.00001 -0.00004 0.00006 -0.00008 -0.00009 0.00016 0.00002 0.00005 -0.00007 0.00010 0.00011 -0.00021 -0.00005 -0.00004 0.00008 0.00000 0.00007 -0.00007 0.00086 0.00098 0.00117 -0.00130 -0.00170 0.00052 0.00037 0.00042 0.00034 0.00019 0.00024 0.00036 0.00021 0.00026 -0.00090 -0.00055 -0.00070 -0.00069 -0.00034 -0.00049 -0.00078 -0.00043 -0.00057 -0.00072 -0.00060 -0.00068 -0.00056 -0.00045 -0.00053 -0.00054 -0.00043 -0.00051 0.00138 0.00125 0.00094 0.00108 0.00096 0.00064 0.00123 0.00110 0.00079 -0.00015 -0.00015 -0.00021 -0.00023 -0.00023 -0.00030 -0.00021 -0.00021 -0.00028 -0.00039 -0.00022 -0.00001 0.00016 0.00053 0.00024 0.00011 -0.00017 -0.00016 0.00012 -0.00034 -0.00005 -0.00004 -0.00015 0.00024 0.00013 0.00023 0.00020 -0.00005 -0.00009 -0.00013 -0.00009 -0.00002 0.00002 -0.00010 0.00032 -0.00014 0.00028 -0.00052 0.00005 0.00008 -0.00010 0.00004 0.00002 0.00007 0.00005 0.00005 -0.00001 0.00010 0.00005 -0.00004 -0.00006 0.00003 0.00005 0.00015 0.00008 0.00000 0.00004 0.00001 0.00010 -0.00001 -0.00006 0.00001 -0.00015 0.00007 0.00009 0.00004 0.00011 0.00007 -0.00008 0.00002 -0.00003 0.00014 -0.00005 0.00000 -0.00002 -0.00005 -0.00002 -0.00016 0.00006 0.00005 0.00009 -0.00002 -0.00002 -0.00015 0.00007 0.00003 -0.00006 -0.00002 0.00014 0.00010 0.00003 -0.00005 -0.00002 0.00000 -0.00008 0.00035 0.00080 -0.00029 -0.00035 -0.00001 -0.00047 -0.00003 -0.00002 0.00004 0.00005 0.00000 -0.00003 0.00008 -0.00029 0.00021 -0.00011 -0.00018 0.00028 -0.00016 -0.00029 0.00045 -0.00005 0.00011 -0.00007 0.00006 0.00024 -0.00030 0.00004 -0.00005 0.00001 0.00002 0.00002 -0.00005 -0.00076 -0.00100 -0.00073 0.00055 0.00126 0.00045 0.00050 0.00055 0.00042 0.00047 0.00052 0.00047 0.00053 0.00057 0.00007 0.00019 -0.00004 0.00008 0.00021 -0.00002 0.00001 0.00014 -0.00009 -0.00014 -0.00008 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-0.00008 0.00007 0.00007 0.00002 -0.00006 -0.00017 -0.00007 0.00023 -0.00012 -0.00022 0.00034 -0.00024 -0.00038 0.00061 -0.00003 0.00016 -0.00013 0.00016 0.00035 -0.00051 -0.00001 -0.00008 0.00009 0.00002 0.00010 -0.00012 0.00010 -0.00001 0.00045 -0.00075 -0.00044 0.00097 0.00087 0.00096 0.00076 0.00067 0.00076 0.00083 0.00074 0.00083 -0.00083 -0.00035 -0.00073 -0.00061 -0.00013 -0.00051 -0.00076 -0.00029 -0.00067 -0.00086 -0.00068 -0.00086 -0.00074 -0.00056 -0.00075 -0.00074 -0.00056 -0.00075 0.00299 0.00385 0.00269 0.00264 0.00350 0.00234 0.00291 0.00377 0.00261 -0.00042 -0.00040 -0.00049 -0.00060 -0.00058 -0.00066 -0.00048 -0.00046 -0.00054 -0.00031 -0.00005 -0.00062 -0.00036 0.00010 0.00056 0.00043 0.00089 0.00050 0.00004 0.00023 -0.00023 -0.00014 0.00014 -0.00059 -0.00031 -0.00020 -0.00019 0.00025 0.00027 0.00002 0.00001 -0.00025 -0.00026 0.00001 0.00005 0.00003 0.00007 2.79901 2.63277 2.38733 2.92061 2.92259 2.09797 2.09782 2.92123 2.09733 2.09724 2.88959 2.09143 2.09142 2.91774 2.09611 2.09600 2.09658 2.09663 2.08884 2.09075 2.09072 2.68556 2.69149 2.65010 2.06711 2.65532 2.06664 2.69083 2.07370 2.68474 2.07075 2.79155 2.11831 2.06817 1.96600 1.90440 1.90476 1.91428 1.91421 1.85696 1.97490 1.90844 1.90810 1.90656 1.90687 1.85513 1.95360 1.91936 1.91959 1.90149 1.90120 1.86639 1.96926 1.90577 1.90570 1.91199 1.91237 1.85525 1.86916 1.90675 1.90774 1.94015 1.93932 1.90019 1.94610 1.93734 1.93675 1.88131 1.88137 1.87820 2.01222 2.17058 2.10038 2.08776 2.06849 2.12694 2.08316 2.11072 2.08931 2.10733 2.09046 2.08540 2.10976 2.11027 2.06315 2.07797 2.09243 2.11278 2.18313 2.10185 1.99821 -3.12948 1.05068 -1.02689 3.14076 -0.00011 -3.13673 -1.00739 1.01698 1.01617 -3.13768 -1.11330 -1.00628 1.12305 -3.13576 -3.13165 1.03534 -1.01566 -1.00695 -3.12315 1.10903 1.02644 -1.08976 -3.14076 -3.13883 -1.00829 1.01339 1.01397 -3.13868 -1.11699 -1.00867 1.12187 -3.13963 -3.13511 -1.05348 1.06571 -1.00863 1.07300 -3.09099 1.02150 3.10313 -1.06086 3.13880 -1.04650 1.04124 1.01177 3.10965 -1.08580 -1.01718 1.08071 -3.11474 -3.13927 0.00184 0.00164 -3.14044 3.13851 -0.00331 -0.00233 3.13903 0.00025 -3.14159 -3.14085 0.00050 0.00115 -3.14050 -3.14021 0.00133 -0.00141 3.14019 3.14043 -0.00116 0.00070 -3.14090 -3.14084 0.00074 -3.14029 0.00130 0.00131 -3.14028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000030 0.008782 0.002756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.260358e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 7 9 15 4 5 16 17 6 18 19 7 20 21 8 22 23 24 25 26 27 28 10 11 12 29 13 30 14 31 14 32 15 33 1.4817 1.3932 1.2633 1.5456 1.5465 1.1102 1.1101 1.5458 1.1098 1.1098 1.5291 1.1067 1.1068 1.544 1.1092 1.1091 1.1094 1.1094 1.1054 1.1063 1.1063 1.4211 1.4242 1.4024 1.0939 1.4053 1.0936 1.4239 1.0973 1.4206 1.0958 1.4773 1.1209 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 6 6 6 26 26 27 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 10 11 11 12 29 29 13 30 30 14 31 31 14 32 32 13 15 15 14 33 33 118.5037 112.6284 109.1121 109.1394 109.6799 109.6872 106.3983 113.1643 109.3462 109.3151 109.2364 109.2559 106.2916 111.9475 109.9724 109.9779 108.9606 108.9223 106.9209 112.8217 109.1909 109.1951 109.5468 109.5712 106.3042 107.0712 109.2088 109.3053 111.1872 111.1103 108.914 111.5043 111.006 110.9639 107.7871 107.7933 107.6169 115.3015 124.3687 120.3298 119.6264 118.5282 121.8454 119.3698 120.9567 119.6735 120.7428 119.7652 119.492 120.8714 120.8894 118.2392 119.0597 119.8921 121.0482 125.0828 120.4214 114.4958 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 7 7 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 5 24 25 10 11 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 13 15 13 15 12 15 12 15 2 33 2 -179.3117 60.2004 -58.8618 179.9957 0.0185 -179.7766 -57.7694 58.2137 58.1788 -179.814 -63.8309 -57.7034 64.3038 -179.7131 -179.3825 59.341 -58.1508 -57.6593 -178.9358 63.5724 58.8543 -62.4222 -179.914 -179.7927 -57.7321 58.1124 58.1386 -179.8007 -63.9563 -57.7499 64.3108 -179.8448 -179.8001 -60.5804 60.9068 -57.9415 61.2782 -177.2347 58.3607 177.5805 -60.9324 179.8644 -59.9369 59.6865 58.0043 178.2029 -62.1736 -58.2526 61.9461 -178.4305 -179.8491 0.1084 0.1291 -179.9134 179.8177 -0.2219 -0.1583 179.8021 -0.0145 -180.0023 -179.9705 0.0417 0.0736 -179.9451 -179.8873 0.094 -0.0692 179.9304 179.9187 -0.0817 0.0391 -179.9606 -179.9427 0.0577 -179.926 0.0715 0.0736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:8,6,4,3,5,12,13,10,11,7,15,14,9,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:33OO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.363260 0.000000 3.757249 9.226694 0.000000 4.952544 10.660413 1.531329 0.000000 2.395430 8.357582 1.527946 2.557336 0.000000 6.280895 11.634325 2.558341 1.529246 3.925901 0.000000 1.421034 6.948965 2.522052 3.902159 1.523009 5.080242 0.000000 7.471508 13.040034 3.899355 2.519435 5.076394 1.521309 6.386572 0.000000 1.370755 5.015674 4.843603 6.135050 3.614094 7.386036 2.378253 8.644602 0.000000 2.386560 4.779114 5.941141 7.097598 4.598320 8.427132 3.606660 9.594207 1.390001 0.000000 2.386788 4.223675 5.171901 6.618638 4.251622 7.680823 2.775396 9.062462 1.390003 2.416008 0.000000 3.658376 3.607246 7.112055 8.336287 5.862847 9.600123 4.741833 10.819570 2.407496 1.394890 2.789729 0.000000 3.658621 2.830472 6.483285 7.932487 5.595103 8.952140 4.144914 10.350966 2.407606 2.789851 1.394957 2.416017 0.000000 4.150781 2.366040 7.345030 8.704483 6.281204 9.834866 4.956965 11.162883 2.780026 2.416079 2.416066 1.394888 1.394919 0.000000 5.605099 1.234187 8.720888 10.093034 7.708204 11.177590 6.373626 12.524266 4.234344 3.746984 3.746606 2.467982 2.467399 1.454318 0.000000 4.044651 9.338461 1.097091 2.153742 2.155346 2.788249 2.733876 4.176391 5.103477 6.331384 5.241502 7.464572 6.565615 7.565104 8.927433 0.000000 4.050945 8.885383 1.097032 2.154468 2.154733 2.773536 2.754172 4.198219 4.905997 5.995150 5.062649 7.036427 6.260966 7.151242 8.453155 1.760940 0.000000 5.072889 10.729493 2.156556 1.097032 2.775028 2.155165 4.195019 2.762283 6.206437 7.002302 6.825342 8.235186 8.085250 8.717088 10.086793 3.057954 2.508619 0.000000 5.078978 11.108720 2.152604 1.097227 2.786513 2.156768 4.186209 2.719622 6.372109 7.304410 6.961291 8.613871 8.324938 9.064999 10.491747 2.488977 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|33 H 1S|2S 1.13221 0.85946 0.93804 0.88894 0.99698 1.17771 1.30084 0.15669 0.33924 0.44535 1.13250 0.85919 0.97561 0.85243 1.28616 1.08270 1.01247 0.41238 0.23482 0.35623 1.17425 0.81423 0.72465 0.60273 0.87096 0.88511 0.92176 0.05907 0.13684 0.17813 1.17427 0.81422 0.72663 0.59811 0.86554 0.88633 0.92056 0.04321 0.13242 0.19269 1.17424 0.81416 0.72567 0.60719 0.85980 0.89520 0.93025 0.05283 0.13876 0.21466 1.17426 0.81426 0.72618 0.58957 0.86556 0.88691 0.92306 0.04769 0.14276 0.19870 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0.52030 0.30783 -4.2568 -1.3160 -0.3376 4.4684 -108.0728 -92.7869 -89.9074 -16.5100 -3.4123 4.3817 -11.1504 4.1354 7.0150 -16.5100 -3.4123 4.3817 -64.5889 -13.9266 3.5944 10.8530 -92.2218 -9.7771 23.1371 0.5026 -1.2811 12.2388 -10076.4789 -558.9244 -245.4351 -539.4455 -112.2696 -19.7109 6.6729 -16.8199 -9.0735 -1737.4492 -1531.0769 -130.4353 35.4603 -7.0122 14.8049 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 0 188.13789999999995 AuxInfo=1/0/N:8,6,4,3,5,12,13,10,11,7,15,14,9,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:33OO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.532789 0.000000 3.819617 9.708573 0.000000 4.994017 11.167130 1.545570 0.000000 2.421481 8.719215 1.546550 2.572927 0.000000 6.352853 12.238971 2.580305 1.545813 3.958567 0.000000 1.481690 7.245278 2.549019 3.930850 1.529051 5.129310 0.000000 7.567613 13.666262 3.958058 2.573922 5.146813 1.544033 6.469201 0.000000 1.393162 5.147253 5.004714 6.295069 3.735008 7.579584 2.471128 8.864578 0.000000 2.377506 4.884792 6.193293 7.351284 4.786249 8.729676 3.744685 9.920448 1.421058 0.000000 2.491912 4.345021 5.370816 6.822383 4.406451 7.920760 2.907012 9.327519 1.424249 2.468192 0.000000 3.672353 3.691930 7.431279 8.665635 6.092789 9.997161 4.910127 11.239432 2.440610 1.402425 2.833568 0.000000 3.748095 2.941793 6.767803 8.226912 5.803063 9.306188 4.311369 10.725549 2.442633 2.831057 1.405266 2.451679 0.000000 4.223016 2.433821 7.696363 9.069649 6.538342 10.272796 5.155481 11.622471 2.832809 2.456794 2.457985 1.423893 1.420633 0.000000 5.699560 1.263263 9.137271 10.531110 8.009838 11.707111 6.607403 13.076151 4.310048 3.802370 3.813253 2.511278 2.522983 1.477296 0.000000 4.131954 9.614632 1.110181 2.178279 2.186490 2.807851 2.779852 4.244499 5.174810 6.432244 5.354074 7.590326 6.709314 7.727415 9.128700 0.000000 4.135708 9.643107 1.110083 2.178560 2.186511 2.804506 2.789369 4.244630 5.186715 6.439705 5.376450 7.603131 6.734612 7.748127 9.152139 1.777815 0.000000 5.105679 11.409739 2.181049 1.109822 2.798434 2.179837 4.223079 2.801928 6.443442 7.392147 7.096340 8.736883 8.491968 9.242331 10.710368 3.094715 2.535665 0.000000 5.105836 11.386931 2.180637 1.109811 2.801451 2.180083 4.218412 2.799169 6.436472 7.389188 7.080627 8.728879 8.473102 9.227071 10.692292 2.531619 3.094582 1.776071 0.000000 2.631941 9.007850 2.187673 2.819627 1.106724 4.259575 2.159285 5.282029 3.964223 4.835648 4.800706 6.178642 6.153445 6.757770 8.225496 3.103507 2.539891 2.589536 3.147825 0.000000 2.634864 8.991428 2.187769 2.810365 1.106758 4.255744 2.158815 5.272202 3.959771 4.834082 4.789776 6.172655 6.139991 6.746477 8.212166 2.547576 3.103626 3.127851 2.582612 1.778414 0.000000 6.541849 12.158968 2.805254 2.178774 4.246820 1.109184 5.243483 2.181818 7.688730 8.897168 7.904138 10.111875 9.258276 10.291179 11.695316 2.575423 3.123311 3.093734 2.534883 4.792021 4.450718 0.000000 6.543772 12.183915 2.808277 2.178778 4.246490 1.109116 5.250017 2.182083 7.697093 8.901634 7.921602 10.121119 9.279047 10.307870 11.714999 3.133805 2.575139 2.532213 3.093882 4.446355 4.788386 1.775151 0.000000 2.123140 7.103421 2.821376 4.261745 2.189708 5.294685 1.109369 6.696281 2.762122 4.082165 2.860126 5.107304 4.203642 5.173885 6.570754 3.148506 2.604518 4.453515 4.792251 2.523317 3.093390 5.470178 5.179603 0.000000 2.124386 7.082950 2.822830 4.255712 2.188756 5.292828 1.109391 6.688949 2.754282 4.077843 2.842657 5.098172 4.184627 5.158517 6.553628 2.595927 3.166695 4.790878 4.435341 3.092975 2.519346 5.171185 5.482253 1.805359 0.000000 8.505077 14.437949 4.777792 3.537607 6.088469 2.203895 7.324677 1.105368 9.762570 10.874668 10.124125 12.166785 11.507749 12.473641 13.910296 4.933231 4.932721 3.818503 3.815489 6.271224 6.263485 2.528839 2.530747 7.477287 7.471760 0.000000 7.683997 13.903565 4.282711 2.841648 5.304662 2.198349 6.690202 1.106349 9.011925 9.993783 9.568167 11.336916 10.968453 11.798161 13.261058 4.810983 4.470301 2.616673 3.162236 5.206180 5.490375 3.108289 2.547478 6.856963 7.078422 1.786899 0.000000 7.679342 13.879177 4.278553 2.839040 5.302022 2.197810 6.682473 1.106341 9.001880 9.986637 9.551204 11.325576 10.948386 11.780786 13.240913 4.463564 4.807369 3.163351 2.610817 5.502961 5.193422 2.547999 3.108119 7.078104 6.836581 1.786963 1.785745 0.000000 2.556379 5.849117 6.272000 7.249387 4.765213 8.710393 4.036316 9.777483 2.168127 1.093879 3.447856 2.186828 3.924529 3.459164 4.695990 6.619320 6.619347 7.189313 7.193769 4.664546 4.669242 8.960928 8.958710 4.505684 4.507217 10.785075 9.777231 9.775872 0.000000 2.781354 5.014078 4.798840 6.317812 4.116266 7.264382 2.596828 8.731689 2.197007 3.463852 1.093602 3.927147 2.166182 3.444677 4.687566 4.674781 4.701509 6.687708 6.669160 4.644565 4.632776 7.177178 7.198319 2.365273 2.345197 9.452150 9.038801 9.019789 4.354261 0.000000 4.544269 3.982796 8.355184 9.515181 6.953106 10.896973 5.875431 12.081619 3.436186 2.167692 3.930875 1.097322 3.445424 2.184032 2.719906 8.554997 8.565152 9.528228 9.522736 6.957459 6.953240 11.047212 11.053975 6.112042 6.104895 13.041407 12.135198 12.125802 2.524457 5.024440 0.000000 4.662597 2.629452 7.304440 8.814503 6.513592 9.769822 4.987590 11.240750 3.445040 3.926515 2.180934 3.435786 1.095751 2.166091 2.717666 7.148618 7.178919 9.143307 9.119965 6.931390 6.915304 9.647887 9.673905 4.752524 4.730708 11.952287 11.536557 11.512504 5.020137 2.509220 4.338044 0.000000 6.222436 2.070357 9.840548 11.169936 8.610510 12.420675 7.291824 13.736744 4.876157 4.060778 4.651031 2.660344 3.487009 2.193652 1.120938 9.889807 9.909842 11.289108 11.274051 8.747289 8.736016 12.455027 12.471473 7.326769 7.312224 14.615763 13.875219 13.857495 4.763913 5.612973 2.392229 3.818531 0.000000 2.7859144 0.1380050 0.1321556 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6566 LenP2D= 21277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.94D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.409720649601 -655.451021456851 -0.041300807250 -655.632413807363 -0.181392350511 -652.696628918738 2.935784888625 -655.445309077078 -2.748680158340 -655.720726087930 -0.275417010852 -655.733882251076 -0.013156163146 -655.734774807439 -0.000892556363 -655.735175066461 -0.000400259022 -655.735188417605 -0.000013351144 -655.735087108004 0.000101309601 -655.735086167782 0.000000940222 -655.735087571752 -0.000001403970 -655.735087581020 -0.000000009267 -655.735087629371 -0.000000048351 -655.735087631597 -0.000000002226 -655.735087631619 -0.000000000023 -655.735087631663 -0.000000000044 -655.735087631666 -0.000000000003 -655.735087632 19 6.533934700230e+02 -3.321390715949e+03 1.115092128988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67476452e+00 -5.17760091e-01 -1.32821578e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 1 1 1 1 1 1 0.004423398 -0.032751474 -0.008304608 0.020462039 0.038546168 0.008311382 -0.000943641 -0.000651416 -0.000165332 0.004599445 0.002396770 0.001386544 -0.000706059 -0.004269234 0.002531168 0.002035934 -0.003803202 0.000382866 -0.025918292 0.011457015 0.001196918 -0.005051644 0.003116796 -0.001004479 -0.009002814 0.001548347 0.005231841 0.006830876 -0.019713814 -0.007083965 0.014170445 0.023909523 0.005161127 -0.005346514 -0.012649361 -0.001866556 -0.013172267 0.010093927 0.008343816 0.011398273 0.000932663 -0.004093569 -0.004822255 -0.018466674 -0.005724656 -0.000645841 0.004608686 0.007110172 0.001879985 0.006884414 -0.004940937 -0.000073187 -0.004386582 -0.006886073 -0.002705972 -0.006043834 0.004633128 0.002039121 -0.001846832 -0.006357496 -0.001754610 -0.004538155 0.005083772 0.001111208 0.004817210 0.006621967 0.002734092 0.006157948 -0.004496127 0.005344828 0.005960992 -0.002820154 -0.001744137 0.006434166 0.007027172 -0.007132984 0.003315969 -0.000854189 -0.000916222 -0.004002390 -0.006094281 -0.002461819 -0.005240587 0.004458975 -0.004852126 -0.004053743 -0.000237899 -0.005810789 0.001152837 0.001991475 0.005200533 -0.003009652 -0.003126491 0.006565552 0.003642162 -0.000402349 0.004265444 -0.009548647 -0.005013162 0.038546168 0.008813122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.750752716253 -655.750798303199 -0.000045586946 -655.750797380339 0.000000922860 -655.750864434251 -0.000067053912 -655.750864470150 -0.000000035899 -655.750864485381 -0.000000015231 -655.750864568519 -0.000000083138 -655.750864573032 -0.000000004513 -655.750864573401 -0.000000000368 -655.750864573456 -0.000000000056 -655.750864573456 0.000000000001 -655.750864573 11 6.523745069512e+02 -3.283525181762e+03 1.096790112985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.806876 -18.751722 -9.984215 -9.976177 -9.965476 -9.926192 -9.922748 -9.921932 -9.918394 -9.918059 -9.906455 -9.904219 -9.896548 -9.895636 -9.884974 -0.983408 -0.940582 -0.792075 -0.743157 -0.713999 -0.696326 -0.689298 -0.650123 -0.597656 -0.582076 -0.558750 -0.535465 -0.522398 -0.518012 -0.488533 -0.452933 -0.451297 -0.423145 -0.420327 -0.407510 -0.392497 -0.388810 -0.383279 -0.371992 -0.362806 -0.361404 -0.354813 -0.343169 -0.340485 -0.325437 -0.322789 -0.317845 -0.297499 -0.294016 -0.290998 -0.283719 -0.282457 -0.281952 -0.244503 -0.209651 -0.198204 -0.092792 -0.052146 -0.000923 0.037973 0.069573 0.077090 0.084476 0.096519 0.098475 0.104061 0.117178 0.131276 0.131722 0.133838 0.135066 0.142291 0.148422 0.149513 0.162989 0.167518 0.172697 0.174242 0.183167 0.184024 0.192301 0.196896 0.201845 0.212528 0.218769 0.225830 0.233067 0.246722 0.249089 0.255537 0.260765 0.269488 0.272723 0.289628 0.291089 0.296825 0.303970 0.307216 0.316477 0.320004 0.333129 0.333495 0.341537 0.343625 0.355124 0.367355 0.374425 0.380319 0.388242 0.397008 0.405542 0.410170 0.422905 0.423809 0.430717 0.434074 0.448429 0.451565 0.466354 0.483281 0.487499 0.499692 0.516051 0.525811 0.529762 0.559342 0.601962 0.612978 0.627334 0.648606 0.674414 0.712203 0.725338 0.726734 0.791792 0.820142 0.821184 0.839445 0.849605 0.885879 0.903503 0.915512 0.926142 0.940192 0.951031 0.979189 0.985294 0.987335 0.991099 1.022987 1.036103 1.068389 1.078278 1.080670 1.085045 1.108030 1.131413 1.138836 1.143368 1.172734 1.174134 1.183018 1.200545 1.227996 1.270928 1.341329 1.354022 1.452429 1.495213 1.676243 1.787226 22.257821 22.473725 22.485847 22.540473 22.549539 22.558090 22.592699 22.633925 22.636573 22.663564 22.670035 22.705631 22.763544 41.537039 41.549595 29.115841 29.117643 15.957021 15.955915 15.958663 15.955121 15.954487 15.954415 15.953831 15.954394 15.956905 15.958333 15.958386 15.958828 15.957703 2.534516 2.661927 1.550997 1.396611 1.502489 1.617477 1.602217 1.529526 1.582621 1.538589 1.589303 1.323578 1.280223 1.385190 1.589970 1.329577 0.939614 1.491859 0.934556 1.294778 1.206813 1.256911 1.054520 1.581494 1.429798 1.090781 1.324267 1.919531 1.379573 1.611712 1.192315 1.215190 1.109806 1.600608 1.475726 1.262747 1.392501 1.553274 1.140736 1.790796 2.255052 1.858343 1.399746 1.824708 2.046453 1.051307 1.118099 1.037101 1.166313 1.751963 1.137628 1.394262 1.225226 1.251079 1.193485 1.356279 0.970967 1.407008 1.293841 1.326260 1.372197 0.846564 1.411958 1.137026 1.233753 1.192048 1.363995 1.305515 1.348578 1.402387 1.601914 1.610432 1.482699 1.271607 1.575972 1.770290 1.251460 1.217878 1.558315 1.103585 1.288009 1.223215 1.472172 1.959459 1.301934 1.365014 1.822074 1.836147 1.498712 1.703827 1.628304 2.134972 1.406694 1.479376 1.690411 1.760563 2.188639 1.444749 2.503845 2.440813 2.286152 1.394538 2.332272 2.187745 2.695352 1.369587 2.379193 2.528973 1.227545 2.557108 1.874321 2.511343 2.780957 2.526907 2.070112 2.294126 2.332148 2.224098 2.673774 2.466420 2.761414 2.775121 2.788411 2.741335 2.975358 2.814010 2.825548 3.054651 2.948966 2.891258 3.089768 2.406654 3.067803 3.026378 2.954379 3.072991 2.479757 2.603021 2.672056 2.887825 2.685999 2.577461 2.566231 2.541223 2.753985 2.726680 2.801594 2.573903 2.658572 2.674494 2.801169 2.719767 2.915222 2.882819 5.050810 5.343356 57.411082 57.413100 57.408314 57.409473 57.401421 57.406611 57.406955 57.390188 57.391846 57.379669 57.370835 57.398766 57.382233 105.844758 105.841943 6.523745069512D+02 PT1564.800S 2017-06-12T04:51:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 H H H H H H -0.235452 -0.204489 -0.367740 -0.353993 -0.412752 -0.368940 -0.336771 -0.698031 0.377019 -0.375501 -0.352218 -0.369564 -0.383881 0.411731 -0.227773 0.192651 0.192638 0.195946 0.193026 0.215400 0.219236 0.200192 0.202142 0.213266 0.212794 0.219648 0.212711 0.212655 0.260327 0.263063 0.244543 0.276238 0.171878 0.00000 -9.92619 -9.92275 -9.92193 -9.91839 -9.91806 -9.90646 -9.90422 -9.89655 -9.89564 -9.88497 -0.98341 -0.94058 -0.79207 -0.74316 -0.71400 -0.69633 -0.68930 -0.65012 -0.59766 -0.58208 -0.55875 -0.53547 -0.52240 -0.51801 -0.48853 -0.45293 -0.45130 -0.42315 -0.42033 -0.40751 -0.39250 -0.38881 -0.38328 -0.37199 -0.36281 -0.36140 -0.35481 -0.34317 -0.34049 -0.32544 -0.32279 -0.31784 -0.29750 -0.29402 -0.29100 -0.28372 -0.28246 -0.28195 -0.24450 -0.20965 -0.19820 -0.09279 -0.05215 -0.00092 0.03797 0.06957 0.07709 0.08448 0.09652 0.09848 0.10406 0.11718 0.13128 0.13172 0.13384 0.13507 0.14229 0.14842 0.14951 0.16299 0.16752 0.17270 0.17424 0.18317 0.18402 0.19230 0.19690 0.20184 0.21253 0.21877 0.22583 0.23307 0.24672 0.24909 0.25554 0.26076 0.26949 0.27272 0.28963 0.29109 0.29683 0.30397 0.30722 0.31648 0.32000 0.33313 0.33350 0.34154 0.34363 0.35512 0.36736 0.37442 0.38032 0.38824 0.39701 0.40554 0.41017 0.42290 0.42381 0.43072 0.43407 0.44843 0.45156 0.46635 0.48328 0.48750 0.49969 0.51605 0.52581 0.52976 0.55934 0.60196 0.61298 0.62733 0.64861 0.67441 0.71220 0.72534 0.72673 0.79179 0.82014 0.82118 0.83945 0.84961 0.88588 0.90350 0.91551 0.92614 0.94019 0.95103 0.97919 0.98529 0.98733 0.99110 1.02299 1.03610 1.06839 1.07828 1.08067 1.08505 1.10803 1.13141 1.13884 1.14337 1.17273 1.17413 1.18302 1.20054 1.22800 1.27093 1.34133 1.35402 1.45243 1.49521 1.67624 1.78723 22.25782 22.47372 22.48585 22.54047 22.54954 22.55809 22.59270 22.63393 22.63657 22.66356 22.67003 22.70563 22.76354 41.53704 41.54960 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 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 -18.80688 -18.75172 -9.98422 -9.97618 -9.96548 -9.92619 -9.92275 -9.92193 -9.91839 -9.91806 -9.90646 -9.90422 -9.89655 -9.89564 -9.88497 -0.98341 -0.94058 -0.79207 -0.74316 -0.71400 -0.69633 -0.68930 -0.65012 -0.59766 -0.58208 -0.55875 -0.53547 -0.52240 -0.51801 -0.48853 -0.45293 -0.45130 -0.42315 -0.42033 -0.40751 -0.39250 -0.38881 -0.38328 -0.37199 -0.36281 -0.36140 -0.35481 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|33 H 1S|2S 1.13234 0.85933 0.94592 0.90709 0.97661 1.16692 1.28437 0.17353 0.35744 0.45054 1.13256 0.85914 0.97832 0.86381 1.29693 1.10210 0.95781 0.41759 0.26502 0.34754 1.17430 0.81425 0.72310 0.62039 0.85851 0.87990 0.91537 0.05745 0.14103 0.17710 1.17431 0.81424 0.72512 0.61325 0.85436 0.88101 0.91505 0.03826 0.13714 0.19513 1.17427 0.81418 0.72388 0.62543 0.84723 0.89011 0.93206 0.04524 0.13915 0.21162 1.17431 0.81428 0.72431 0.60836 0.85324 0.88122 0.91517 0.04486 0.14774 0.19164 1.17443 0.81411 0.74617 0.63352 0.80198 0.82128 0.95459 0.06016 0.11380 0.20052 1.17426 0.81436 0.72492 0.68501 0.87715 0.90639 0.91626 0.15597 0.20957 0.22933 1.17450 0.81402 0.78222 0.29963 0.77979 0.94241 0.79770 -0.06422 -0.06245 0.17147 1.17434 0.81411 0.74928 0.54795 0.91344 0.92016 0.79725 0.03965 0.17224 0.23925 1.17431 0.81414 0.74737 0.53131 0.93401 0.90020 0.80575 0.04641 0.11104 0.26653 1.17442 0.81405 0.75548 0.54981 0.93104 0.91807 0.75068 0.13089 0.09184 0.23063 1.17441 0.81396 0.75386 0.58597 0.91794 0.93929 0.74093 0.07823 0.15163 0.20673 1.17434 0.81402 0.75564 0.41516 0.90701 0.90336 0.80809 -0.11538 -0.23896 0.19565 1.17462 0.81395 0.79266 0.48630 0.93188 0.87758 0.68001 0.13925 0.13274 0.18062 0.51312 0.29791 0.51315 0.29711 0.51324 0.29550 0.51325 0.29557 0.51149 0.27168 0.51149 0.27217 0.51400 0.29068 0.51402 0.29041 0.51429 0.27201 0.51430 0.27261 0.51118 0.27102 0.51080 0.27843 0.51080 0.27851 0.51108 0.23251 0.51587 0.22925 0.51371 0.25072 0.50977 0.22052 0.51248 0.32678 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 33 O O 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 H H H H H H -0.254094 -0.220835 -0.361416 -0.347877 -0.403177 -0.355140 -0.320563 -0.693215 0.364919 -0.367667 -0.331069 -0.346913 -0.362950 0.381052 -0.209610 0.188966 0.189737 0.191260 0.191184 0.216824 0.216343 0.195321 0.195565 0.213700 0.213093 0.217798 0.210767 0.210692 0.256410 0.254879 0.235564 0.269708 0.160741 0.00000 -2.03780974e+00 -4.60396555e-01 -1.93786582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1796 -1.1702 -0.4926 5.3329 -112.6210 -90.0047 -92.6366 -16.8913 -5.2414 0.2785 -14.2003 8.4161 5.7842 -16.8913 -5.2414 0.2785 -131.8821 -12.3512 7.7655 16.8799 -100.0498 -30.3082 9.7815 -1.1226 -0.7814 -0.7814 -11215.4871 -507.5148 -173.4251 -581.3882 -316.2642 31.8504 -46.6183 -94.8191 -56.1281 -1818.3081 -1705.1941 -117.4222 -53.5062 -52.5454 26.5361 0 -655.7508646 6.155E-9 6.231E-5 -10.5575513,6.2571609,4.3003905,-12.5582985,-3.8968713,0.2070571 C01 [X(C13H18O2)] -2.0378097 -0.4603966 -0.1937866 @ -0.000148768 0.000090115 0.000053310 0.000040617 0.000099879 0.000026788 -0.000043691 -0.000011348 -0.000006824 0.000043353 0.000015020 0.000014783 -0.000018931 -0.000043027 -0.000006852 -0.000036592 -0.000049035 -0.000007085 0.000154632 -0.000249166 -0.000108584 0.000011544 0.000044417 0.000014856 0.000003125 0.000099236 -0.000005404 0.000128414 -0.000121442 0.000015293 0.000146228 0.000121937 0.000018431 -0.000098545 -0.000018747 -0.000036449 -0.000243955 -0.000047845 -0.000038343 0.000137742 0.000032823 0.000035368 -0.000093352 -0.000100903 -0.000038224 0.000002668 0.000007116 0.000007612 0.000006493 0.000015672 -0.000016750 -0.000000508 -0.000020578 -0.000016329 -0.000010494 -0.000000081 0.000005560 0.000016041 0.000003398 -0.000009329 -0.000000849 0.000031316 0.000021450 0.000001073 0.000023854 0.000010346 0.000011563 0.000022625 -0.000015998 -0.000034068 0.000086009 0.000024296 0.000036476 0.000034785 0.000030095 0.000004021 0.000005229 0.000002523 0.000004900 -0.000012222 -0.000016056 -0.000003667 -0.000013212 0.000003829 -0.000044865 0.000017833 0.000016829 -0.000070080 -0.000038752 0.000006185 0.000031814 -0.000005956 0.000015630 0.000070941 0.000002436 -0.000000026 -0.000003278 -0.000021386 -0.000000936 188.13789999999995 AuxInfo=1/0/N:8,6,4,3,5,12,13,10,11,7,15,14,9,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:33OO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000079816 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:8,6,4,3,5,12,13,10,11,7,15,14,9,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:33OO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19635.inp" -scrdir="/scratch/" chk=000079816-Freq.chk nprocshared=8 mem=31GB #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 000079816 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000363 0.000091 0.075356 0.023060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.968459e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.6097095759 186 432 186 56 56 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 33 33 33 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 0 188.13789999999995 AuxInfo=1/0/N:8,6,4,3,5,12,13,10,11,7,15,14,9,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:33OO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.532788 0.000000 3.819617 9.708572 0.000000 4.994017 11.167129 1.545570 0.000000 2.421482 8.719215 1.546549 2.572927 0.000000 6.352853 12.238971 2.580305 1.545814 3.958567 0.000000 1.481690 7.245278 2.549018 3.930849 1.529051 5.129310 0.000000 7.567614 13.666262 3.958058 2.573922 5.146813 1.544034 6.469201 0.000000 1.393162 5.147252 5.004714 6.295069 3.735008 7.579584 2.471128 8.864578 0.000000 2.377506 4.884791 6.193294 7.351284 4.786249 8.729677 3.744685 9.920449 1.421058 0.000000 2.491912 4.345021 5.370816 6.822383 4.406451 7.920760 2.907012 9.327519 1.424249 2.468193 0.000000 3.672353 3.691929 7.431279 8.665635 6.092789 9.997161 4.910127 11.239432 2.440610 1.402425 2.833569 0.000000 3.748094 2.941792 6.767803 8.226912 5.803063 9.306188 4.311370 10.725549 2.442632 2.831056 1.405266 2.451679 0.000000 4.223015 2.433821 7.696363 9.069649 6.538342 10.272796 5.155481 11.622471 2.832809 2.456793 2.457986 1.423893 1.420633 0.000000 5.699560 1.263262 9.137272 10.531110 8.009838 11.707112 6.607404 13.076151 4.310048 3.802370 3.813254 2.511278 2.522983 1.477296 0.000000 4.131954 9.614632 1.110181 2.178279 2.186489 2.807851 2.779852 4.244499 5.174810 6.432244 5.354073 7.590326 6.709314 7.727415 9.128700 0.000000 4.135709 9.643107 1.110083 2.178560 2.186511 2.804506 2.789369 4.244630 5.186715 6.439705 5.376450 7.603132 6.734612 7.748127 9.152140 1.777815 0.000000 5.105678 11.409738 2.181048 1.109822 2.798434 2.179838 4.223078 2.801928 6.443442 7.392147 7.096339 8.736882 8.491968 9.242330 10.710368 3.094714 2.535665 0.000000 5.105837 11.386931 2.180636 1.109810 2.801451 2.180083 4.218412 2.799169 6.436472 7.389189 7.080627 8.728879 8.473102 9.227071 10.692292 2.531619 3.094582 1.776071 0.000000 2.631941 9.007850 2.187673 2.819627 1.106725 4.259575 2.159285 5.282029 3.964223 4.835649 4.800707 6.178643 6.153445 6.757770 8.225497 3.103508 2.539892 2.589535 3.147825 0.000000 2.634864 8.991428 2.187769 2.810365 1.106758 4.255744 2.158815 5.272203 3.959771 4.834082 4.789776 6.172655 6.139991 6.746477 8.212166 2.547576 3.103627 3.127851 2.582612 1.778415 0.000000 6.541849 12.158968 2.805255 2.178774 4.246820 1.109184 5.243483 2.181818 7.688731 8.897168 7.904138 10.111876 9.258277 10.291179 11.695316 2.575423 3.123311 3.093734 2.534883 4.792022 4.450719 0.000000 6.543772 12.183915 2.808277 2.178779 4.246490 1.109116 5.250016 2.182083 7.697094 8.901634 7.921601 10.121119 9.279047 10.307870 11.714999 3.133804 2.575139 2.532214 3.093882 4.446356 4.788386 1.775151 0.000000 2.123140 7.103421 2.821375 4.261745 2.189708 5.294685 1.109369 6.696281 2.762122 4.082166 2.860126 5.107305 4.203643 5.173886 6.570755 3.148506 2.604518 4.453514 4.792250 2.523317 3.093390 5.470178 5.179603 0.000000 2.124386 7.082949 2.822830 4.255712 2.188755 5.292828 1.109390 6.688949 2.754281 4.077843 2.842657 5.098172 4.184627 5.158517 6.553628 2.595927 3.166695 4.790878 4.435341 3.092975 2.519346 5.171186 5.482253 1.805359 0.000000 8.505077 14.437948 4.777792 3.537607 6.088468 2.203894 7.324677 1.105369 9.762569 10.874668 10.124124 12.166786 11.507749 12.473641 13.910296 4.933230 4.932721 3.818504 3.815489 6.271224 6.263485 2.528838 2.530747 7.477287 7.471759 0.000000 7.683997 13.903565 4.282711 2.841648 5.304662 2.198349 6.690202 1.106348 9.011925 9.993784 9.568167 11.336917 10.968453 11.798161 13.261058 4.810983 4.470301 2.616673 3.162236 5.206180 5.490375 3.108289 2.547479 6.856963 7.078422 1.786899 0.000000 7.679342 13.879177 4.278553 2.839040 5.302021 2.197811 6.682473 1.106342 9.001880 9.986638 9.551204 11.325576 10.948386 11.780786 13.240914 4.463564 4.807369 3.163351 2.610817 5.502962 5.193422 2.547999 3.108120 7.078104 6.836581 1.786963 1.785746 0.000000 2.556379 5.849117 6.271999 7.249387 4.765213 8.710392 4.036316 9.777482 2.168127 1.093879 3.447856 2.186829 3.924528 3.459164 4.695990 6.619319 6.619347 7.189312 7.193769 4.664546 4.669241 8.960928 8.958710 4.505684 4.507217 10.785074 9.777231 9.775872 0.000000 2.781353 5.014077 4.798840 6.317812 4.116266 7.264381 2.596828 8.731689 2.197007 3.463852 1.093601 3.927148 2.166183 3.444677 4.687566 4.674781 4.701509 6.687708 6.669160 4.644565 4.632775 7.177178 7.198319 2.365273 2.345196 9.452150 9.038801 9.019789 4.354260 0.000000 4.544269 3.982795 8.355183 9.515182 6.953107 10.896973 5.875431 12.081619 3.436186 2.167691 3.930876 1.097321 3.445424 2.184032 2.719906 8.554998 8.565152 9.528228 9.522736 6.957459 6.953240 11.047213 11.053975 6.112043 6.104896 13.041407 12.135198 12.125802 2.524457 5.024440 0.000000 4.662597 2.629453 7.304440 8.814503 6.513593 9.769821 4.987590 11.240750 3.445040 3.926515 2.180934 3.435786 1.095751 2.166091 2.717666 7.148618 7.178919 9.143307 9.119964 6.931390 6.915304 9.647887 9.673904 4.752524 4.730708 11.952287 11.536557 11.512504 5.020137 2.509220 4.338044 0.000000 6.222436 2.070356 9.840548 11.169936 8.610511 12.420676 7.291824 13.736744 4.876157 4.060778 4.651031 2.660344 3.487008 2.193653 1.120938 9.889807 9.909842 11.289107 11.274051 8.747289 8.736016 12.455028 12.471473 7.326770 7.312224 14.615763 13.875219 13.857495 4.763913 5.612973 2.392230 3.818531 0.000000 C13H18O2 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 0 188.13789999999995 AuxInfo=1/0/N:8,6,4,3,5,12,13,10,11,7,15,14,9,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1/rA:33OO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;s9;s9;s10;s11;s12s13;s2s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7859148 0.1380050 0.1321556 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= 8001 NPrTT= 40272 LenC2= 6566 LenP2D= 21277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.94D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.441976438031 -655.449473100023 -0.007496661992 -655.638481455331 -0.189008355309 -655.630436729596 0.008044725736 -655.733913597724 -0.103476868128 -655.749449657879 -0.015536060155 -655.750434128020 -0.000984470141 -655.750717354994 -0.000283226974 -655.750734234034 -0.000016879040 -655.750735808793 -0.000001574759 -655.750834057937 -0.000098249144 -655.750834160259 -0.000000102322 -655.750834138231 0.000000022028 -655.750834178097 -0.000000039866 -655.750834183005 -0.000000004908 -655.750834183170 -0.000000000165 -655.750834183197 -0.000000000027 -655.750834183203 -0.000000000006 -655.750834183 18 6.523745257613e+02 -3.283525162260e+03 1.096790092740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 4160749568 MDV= 4009392113 LenX= 4009392113 LenY= 4009357076 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511411. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 5.43D+02 1.96D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 2.39D+02 2.63D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 7.83D-01 8.27D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 4.53D-04 2.10D-03. 53 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 5.45D-08 2.26D-05. 6 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 2.45D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 8.75D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 457 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.878 -9.641 139.084 -0.514 -0.120 85.432 406.125 -47.869 285.525 -1.511 -0.040 139.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1022.800S 2017-06-12T04:53:54.000+02:00 -18.80687 -18.75172 -9.98421 -9.97618 -9.96548 -9.92619 -9.92275 -9.92193 -9.91839 -9.91806 -9.90646 -9.90423 -9.89656 -9.89564 -9.88498 -0.98341 -0.94058 -0.79207 -0.74316 -0.71400 -0.69632 -0.68930 -0.65012 -0.59766 -0.58207 -0.55875 -0.53547 -0.52240 -0.51801 -0.48853 -0.45293 -0.45130 -0.42314 -0.42033 -0.40751 -0.39250 -0.38881 -0.38328 -0.37199 -0.36281 -0.36140 -0.35481 -0.34317 -0.34048 -0.32544 -0.32279 -0.31784 -0.29750 -0.29401 -0.29100 -0.28372 -0.28246 -0.28195 -0.24450 -0.20965 -0.19820 -0.09279 -0.05214 -0.00092 0.03797 0.06957 0.07708 0.08447 0.09651 0.09848 0.10406 0.11718 0.13128 0.13172 0.13384 0.13506 0.14229 0.14842 0.14951 0.16299 0.16752 0.17269 0.17424 0.18317 0.18402 0.19231 0.19690 0.20184 0.21253 0.21877 0.22583 0.23306 0.24672 0.24907 0.25554 0.26076 0.26951 0.27272 0.28962 0.29107 0.29682 0.30395 0.30720 0.31647 0.32000 0.33311 0.33349 0.34153 0.34363 0.35513 0.36736 0.37443 0.38032 0.38824 0.39701 0.40555 0.41020 0.42291 0.42381 0.43072 0.43408 0.44843 0.45156 0.46635 0.48328 0.48752 0.49969 0.51604 0.52582 0.52976 0.55933 0.60197 0.61299 0.62734 0.64860 0.67443 0.71221 0.72533 0.72673 0.79180 0.82014 0.82118 0.83944 0.84961 0.88588 0.90349 0.91551 0.92614 0.94019 0.95103 0.97919 0.98529 0.98733 0.99110 1.02300 1.03608 1.06839 1.07828 1.08066 1.08505 1.10801 1.13141 1.13884 1.14337 1.17273 1.17413 1.18302 1.20054 1.22799 1.27092 1.34133 1.35403 1.45243 1.49522 1.67624 1.78724 22.25782 22.47372 22.48585 22.54047 22.54954 22.55809 22.59270 22.63393 22.63657 22.66356 22.67003 22.70563 22.76355 41.53704 41.54961 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 33 O O 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 H H H H H H -0.254131 -0.220825 -0.361411 -0.347928 -0.403206 -0.355155 -0.320535 -0.693192 0.365097 -0.367700 -0.331106 -0.346889 -0.363010 0.381044 -0.209643 0.188965 0.189738 0.191267 0.191194 0.216840 0.216355 0.195335 0.195580 0.213682 0.213068 0.217795 0.210764 0.210690 0.256429 0.254866 0.235556 0.269717 0.160747 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 O O C C C C C C C C C C C C C -0.254131 -0.220825 0.017292 0.034534 0.029989 0.035760 0.106215 -0.053943 0.365097 -0.111271 -0.076240 -0.111333 -0.093293 0.381044 -0.048896 0.00000 -2.03672116e+00 5.03963695e-01 1.07993282e-02 2.46878257e+02 -9.64135967e+00 1.39084286e+02 -5.14253768e-01 -1.20306605e-01 8.54322755e+01 -15.5294 -4.9687 -0.0006 0.0005 0.0010 2.3181 22.2085 35.8157 41.2028 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 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|A|A|A 21.4643 35.4115 41.0606 61.8045 104.3501 111.3114 117.1190 135.7701 152.0018 191.7967 197.6255 202.2282 231.6573 271.2448 328.2487 372.7102 403.8740 422.0271 465.2059 512.5626 513.4267 607.1204 628.6492 724.3511 727.5398 749.0807 771.1890 805.1924 828.8495 832.3459 835.7707 890.1518 890.5309 953.5935 957.8628 979.5447 989.4615 997.9411 998.1285 1012.3938 1048.4299 1071.8769 1085.2424 1114.3824 1127.3565 1145.9218 1166.7325 1195.6513 1221.3313 1236.8053 1239.8625 1246.9350 1281.2899 1291.3145 1294.7814 1297.0304 1300.1650 1342.8255 1357.3657 1358.5781 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