Gaussian 09 GINC-KIMIK2022 CBGUSER 000247483 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,7,8,10,9,5,4,3,6,2,1/E:(2,3)/CRV:9.3,11.1/rA:31O1CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s6;s9;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1049.inp" -scrdir="/scratch/" chk=000247483.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 000247483 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 3 4 6 12 7 8 13 5 14 15 9 16 17 10 18 19 20 21 22 23 11 24 25 26 27 28 29 30 31 1.2106 1.555 1.5393 1.5282 1.1181 1.5348 1.5301 1.1203 1.5343 1.1069 1.1107 1.5355 1.1074 1.1065 1.5062 1.0963 1.094 1.0964 1.0942 1.1016 1.0947 1.5269 1.1075 1.1083 1.0966 1.0969 1.0999 1.0957 1.096 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 7 7 8 2 2 2 5 5 14 4 4 4 9 9 16 1 1 2 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 11 11 24 6 6 6 26 26 27 9 9 9 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 4 6 12 6 12 12 7 8 13 8 13 13 5 14 15 14 15 15 9 16 17 16 17 17 2 10 10 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.8273 110.8927 107.0087 109.2629 108.3243 109.4472 110.2466 112.7661 106.7447 110.6238 108.0326 108.2215 111.9941 109.5704 109.4033 109.8697 109.9176 105.9014 111.2492 110.0028 110.2239 109.5268 109.7292 105.9706 123.2137 121.1404 115.6442 111.7654 112.0145 110.8538 108.0037 106.7099 107.2315 111.6288 111.5673 111.7527 107.4341 107.5759 106.6111 111.6922 109.9482 109.7663 109.735 109.6784 105.8532 111.7943 111.5154 111.0461 107.5386 107.461 107.2576 111.7109 111.1308 111.5971 107.4072 107.4475 107.3151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 4 4 12 12 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 2 2 2 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 5 5 5 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 8 13 7 8 13 7 8 13 5 14 15 5 14 15 5 14 15 1 10 1 10 1 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 16 17 9 16 17 9 16 17 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -177.6038 58.206 -60.5048 60.1689 -64.0213 177.2678 -59.1347 176.6751 57.9643 164.2892 42.1063 -73.5839 -72.5552 165.2619 49.5716 46.6056 -75.5773 168.7324 67.8239 -112.6379 -55.8853 123.6528 -174.3477 5.1905 -68.6542 52.7057 172.4382 56.7623 178.1222 -62.1453 175.0489 -63.5913 56.1413 171.2624 51.0443 -68.2096 47.2799 -72.9382 167.8078 -70.8915 168.8904 49.6365 -179.2595 59.1928 -57.3044 -57.2476 -178.7953 64.7075 58.9079 -62.6398 -179.137 179.831 57.7594 -58.2955 -58.3442 179.5842 63.5293 57.5892 -64.4824 179.4627 -122.5848 116.9851 -2.5774 57.8666 -62.5634 177.874 -60.0857 179.9738 60.2268 62.1084 -57.8321 -177.5791 177.9902 58.0497 -61.6973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5395 LenP2D= 18321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.89D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00253 0.00278 0.00300 0.00311 0.00316 0.00410 0.00419 0.00636 0.02651 0.03432 0.03461 0.03489 0.03569 0.04405 0.04740 0.04786 0.04807 0.04834 0.04958 0.05241 0.05382 0.05485 0.05488 0.05549 0.05571 0.05622 0.05994 0.06747 0.07370 0.08352 0.08379 0.08413 0.12191 0.12242 0.12253 0.15351 0.15712 0.15950 0.16000 0.16000 0.16002 0.16006 0.16015 0.16021 0.16041 0.16097 0.16225 0.16909 0.18170 0.18596 0.20269 0.21903 0.21956 0.22970 0.23567 0.25576 0.28241 0.28934 0.28990 0.29156 0.29408 0.29624 0.30639 0.31279 0.31608 0.31947 0.32457 0.32781 0.32821 0.32876 0.32936 0.32949 0.33176 0.33673 0.33803 0.33945 0.34072 0.34089 0.34123 0.34157 0.34259 0.34264 0.34348 0.34404 0.38308 0.81629 RFO step: Lambda=-9.95018017D-08. 1 2 3 0.00121551 0.00000147 0.00000000 0.00000143 0.00000011 0.00000011 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 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 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 2.38627 2.98020 2.93389 2.91006 2.09879 2.92620 2.92276 2.10033 2.92140 2.09701 2.09065 2.92112 2.09729 2.09929 2.87975 2.09113 2.09200 2.08923 2.09051 2.08628 2.08622 2.91764 2.09646 2.09532 2.08932 2.09397 2.08160 2.09135 2.08921 2.09080 1.95617 1.94482 1.85533 1.92977 1.89535 1.87857 1.95615 1.98299 1.82805 1.92923 1.87780 1.88234 1.97801 1.89869 1.89826 1.90859 1.90482 1.87258 1.97051 1.91114 1.91458 1.89864 1.90512 1.86054 2.11755 2.11439 2.05119 1.94272 1.95086 1.92630 1.88937 1.87189 1.87973 1.91798 1.94103 1.95238 1.89116 1.88142 1.87766 1.97078 1.90590 1.90241 1.91318 1.91228 1.85569 1.93519 1.90991 1.93031 1.86110 1.91986 1.90601 1.93825 1.94639 1.93570 1.88122 1.87870 1.88082 -3.06835 1.01231 -1.03758 1.04178 -1.16074 3.07256 -1.00011 3.08055 1.03067 2.89114 0.76416 -1.27018 -1.21067 2.94553 0.91120 0.84674 -1.28025 2.96860 1.33665 -1.81573 -0.85116 2.27965 -2.91881 0.21200 -1.22271 0.89244 2.98402 1.00873 3.12387 -1.06773 3.05995 -1.10809 0.98350 -3.13159 1.05757 -1.04246 0.93494 -1.15909 3.02406 -1.11349 3.07567 0.97564 -3.12093 1.04410 -0.99202 -0.99949 -3.11764 1.12943 1.04408 -1.07408 -3.11020 -3.13229 1.01772 -1.00275 -1.00706 -3.14024 1.12247 1.01668 -1.11651 -3.13698 -2.24290 1.99217 -0.10829 0.90946 -1.13866 3.04406 -1.04344 3.14116 1.04482 1.08565 -1.01293 -3.10928 3.11577 1.01719 -1.07916 0.00007 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00001 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00008 0.00007 0.00004 0.00008 -0.00002 0.00002 -0.00002 0.00000 -0.00005 0.00002 -0.00005 -0.00003 0.00000 -0.00005 -0.00007 -0.00009 -0.00007 -0.00007 -0.00008 0.00008 -0.00004 -0.00004 -0.00013 0.00001 -0.00014 -0.00008 -0.00004 -0.00008 0.00003 0.00013 0.00013 -0.00012 0.00000 -0.00016 0.00018 -0.00020 -0.00001 0.00012 -0.00011 0.00000 0.00017 -0.00011 -0.00005 -0.00010 0.00007 0.00003 0.00005 0.00007 -0.00004 -0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00009 0.00010 0.00000 -0.00001 -0.00004 0.00004 -0.00017 -0.00006 0.00009 -0.00008 0.00018 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0.00085 0.00099 0.00112 0.00115 0.00051 0.00064 0.00067 -0.00028 -0.00031 -0.00041 -0.00045 0.00009 0.00005 -0.00030 -0.00035 -0.00039 -0.00036 -0.00041 -0.00046 -0.00037 -0.00042 -0.00046 -0.00168 -0.00177 -0.00187 -0.00176 -0.00185 -0.00195 -0.00160 -0.00170 -0.00179 0.00076 0.00082 0.00069 0.00057 0.00063 0.00050 0.00074 0.00081 0.00067 -0.00006 -0.00004 -0.00010 -0.00003 -0.00001 -0.00007 -0.00001 0.00001 -0.00005 -0.00370 -0.00348 -0.00301 -0.00366 -0.00344 -0.00297 -0.00019 -0.00020 -0.00022 -0.00018 -0.00019 -0.00021 -0.00015 -0.00016 -0.00019 2.38637 2.97997 2.93397 2.91024 2.09886 2.92625 2.92287 2.10035 2.92123 2.09706 2.09059 2.92112 2.09725 2.09929 2.87980 2.09109 2.09195 2.08914 2.09045 2.08619 2.08615 2.91762 2.09645 2.09531 2.08917 2.09398 2.08146 2.09130 2.08915 2.09075 1.95620 1.94515 1.85558 1.92957 1.89513 1.87838 1.95622 1.98282 1.82818 1.92937 1.87759 1.88238 1.97813 1.89851 1.89813 1.90853 1.90495 1.87269 1.97035 1.91127 1.91462 1.89861 1.90513 1.86057 2.11755 2.11437 2.05122 1.94274 1.95071 1.92633 1.88940 1.87194 1.87976 1.91807 1.94080 1.95221 1.89131 1.88131 1.87796 1.97073 1.90594 1.90241 1.91317 1.91228 1.85572 1.93519 1.90923 1.93043 1.86126 1.92033 1.90593 1.93821 1.94635 1.93570 1.88127 1.87869 1.88086 -3.06811 1.01245 -1.03746 1.04203 -1.16061 3.07267 -0.99996 3.08059 1.03068 2.89184 0.76498 -1.26933 -1.20967 2.94666 0.91234 0.84725 -1.27961 2.96927 1.33637 -1.81604 -0.85157 2.27921 -2.91872 0.21205 -1.22301 0.89209 2.98363 1.00837 3.12346 -1.06818 3.05958 -1.10851 0.98303 -3.13327 1.05580 -1.04433 0.93318 -1.16094 3.02211 -1.11509 3.07397 0.97384 -3.12017 1.04492 -0.99133 -0.99892 -3.11702 1.12992 1.04482 -1.07328 -3.10952 -3.13234 1.01768 -1.00285 -1.00709 -3.14026 1.12240 1.01667 -1.11649 -3.13702 -2.24659 1.98869 -0.11130 0.90579 -1.14210 3.04109 -1.04363 3.14096 1.04459 1.08548 -1.01312 -3.10949 3.11562 1.01702 -1.07934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.005744 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.147627e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 3 4 6 12 7 8 13 5 14 15 9 16 17 10 18 19 20 21 22 23 11 24 25 26 27 28 29 30 31 1.2628 1.5771 1.5525 1.5399 1.1106 1.5485 1.5467 1.1114 1.5459 1.1097 1.1063 1.5458 1.1098 1.1109 1.5239 1.1066 1.107 1.1056 1.1063 1.104 1.104 1.544 1.1094 1.1088 1.1056 1.1081 1.1015 1.1067 1.1056 1.1064 -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 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 3 3 3 4 4 6 2 2 2 7 7 8 2 2 2 5 5 14 4 4 4 9 9 16 1 1 2 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 11 11 24 6 6 6 26 26 27 9 9 9 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 4 6 12 6 12 12 7 8 13 8 13 13 5 14 15 14 15 15 9 16 17 16 17 17 2 10 10 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 112.0802 111.4301 106.3028 110.5678 108.5956 107.634 112.079 113.617 104.7396 110.537 107.59 107.8504 113.3314 108.7867 108.7622 109.3543 109.1382 107.2907 112.9022 109.5005 109.6972 108.7842 109.1553 106.6011 121.3266 121.1458 117.5246 111.3095 111.7759 110.3687 108.2528 107.2515 107.7008 109.8924 111.2131 111.8632 108.3554 107.7974 107.5819 112.9174 109.2001 109.0002 109.6174 109.5658 106.3235 110.8781 109.4297 110.5988 106.6331 109.9996 109.2066 111.0533 111.5201 110.9074 107.786 107.6415 107.763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 4 4 12 12 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 2 2 2 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 5 5 5 24 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 8 13 7 8 13 7 8 13 5 14 15 5 14 15 5 14 15 1 10 1 10 1 10 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 16 17 9 16 17 9 16 17 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -175.8037 58.0009 -59.4487 59.6899 -66.5055 176.0449 -57.3021 176.5026 59.0529 165.6501 43.7829 -72.776 -69.3662 168.7665 52.2076 48.5144 -73.3529 170.0882 76.5842 -104.0336 -48.7677 130.6146 -167.2356 12.1467 -70.0559 51.1328 170.9718 57.7961 178.9848 -61.1762 175.3225 -63.4889 56.3501 -179.4268 60.5944 -59.7288 53.5679 -66.4108 173.2659 -63.7982 176.223 55.8998 -178.816 59.8225 -56.8383 -57.2663 -178.6279 64.7113 59.8211 -61.5404 -178.2012 -179.4667 58.3109 -57.4536 -57.7005 -179.9228 64.3127 58.2513 -63.971 -179.7355 -128.5085 114.143 -6.2047 52.1081 -65.2404 174.4119 -59.7847 179.9753 59.8635 62.2033 -58.0367 -178.1485 178.5206 58.2806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,7,8,10,9,5,4,3,6,2,1/E:(2,3)/CRV:9.3,11.1/rA:31O1CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s6;s9;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.414070 0.000000 3.092820 1.555045 0.000000 2.961739 1.539299 2.562732 0.000000 3.668947 2.548019 3.912648 1.534272 0.000000 1.210602 1.528203 2.539394 2.501390 3.119098 0.000000 3.638516 2.534900 1.534815 3.910861 5.063279 2.998269 0.000000 3.028620 2.569215 1.530101 3.050185 4.548756 3.084132 2.520166 0.000000 4.786434 3.909475 5.079947 2.533624 1.535463 4.487371 6.390740 5.453000 0.000000 2.370695 2.568359 3.598776 3.656082 3.810651 1.506222 3.538563 4.418681 5.274269 0.000000 5.834481 5.082106 6.398640 3.894751 2.534217 5.482614 7.589783 6.891550 1.526909 5.955225 0.000000 3.291609 1.118108 2.164609 2.168367 2.674696 2.173326 2.731446 3.502504 4.126191 2.572597 5.090574 0.000000 4.107828 2.162675 1.120330 2.772455 4.079375 3.481272 2.162260 2.160646 5.094519 4.456993 6.425293 2.436956 0.000000 3.922129 2.176263 2.670030 1.106896 2.175692 3.450753 4.119918 3.148890 2.757840 4.587406 4.181357 2.603405 2.428936 0.000000 2.622302 2.176969 2.917060 1.110736 2.179182 2.653020 4.302754 2.828269 2.773394 4.016889 4.194258 3.084170 3.307253 1.769932 0.000000 3.236251 2.792245 4.293640 2.177800 1.107435 2.782277 5.263468 4.870203 2.172737 3.248342 2.765661 2.964099 4.703533 3.094125 2.534849 0.000000 4.347292 2.780393 4.122827 2.179950 1.106535 3.536064 5.101467 5.062172 2.174667 3.908497 2.762479 2.440451 4.130056 2.548735 3.099175 1.767814 0.000000 3.180206 2.869055 2.192088 4.293265 5.375816 2.738048 1.096260 2.764186 6.743465 3.145622 7.898197 3.211330 3.093218 4.726545 4.510366 5.360273 5.528074 0.000000 4.178242 2.743996 2.193456 4.184556 5.093976 3.281727 1.093990 3.485988 6.501639 3.422053 7.559723 2.478685 2.540527 4.386711 4.798884 5.291224 4.902639 1.771992 0.000000 4.535935 3.494242 2.180802 4.727589 5.984933 4.033933 1.096419 2.793043 7.227727 4.611441 8.491928 3.700389 2.475899 4.752696 5.054662 6.272408 6.020423 1.759293 1.763405 0.000000 3.933688 3.521506 2.184664 4.092032 5.604219 4.014647 2.690048 1.094217 6.484093 5.231847 7.941195 4.331134 2.583377 4.045998 3.890342 5.952876 6.054603 2.948969 3.732530 2.518908 0.000000 2.276037 2.773768 2.189507 3.300560 4.661627 2.702674 2.894521 1.101603 5.596435 4.047155 6.967459 3.808212 3.089397 3.712345 2.849256 4.739981 5.301056 2.710322 3.870824 3.321148 1.770066 0.000000 3.451759 2.906294 2.186549 2.802546 4.310419 3.594737 3.476309 1.094671 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-0.19864 -0.11812 0.08607 -0.59201 0.38151 0.73342 0.03726 -1.12725 -0.17136 -0.45742 0.12914 0.79778 0.38768 0.17699 -0.99679 -0.40599 -0.96932 1.06128 -0.13725 1.16547 -0.07023 0.52130 -0.07651 0.03089 0.16642 -0.21318 -0.22480 -0.19515 -0.08803 -0.18957 -0.04765 -0.15426 -0.01338 -0.03573 -0.02524 -0.05291 0.04862 -0.09863 -0.02462 0.03652 -0.08879 0.03671 -0.00589 0.01638 -0.00613 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13245 0.85920 0.97412 0.83700 0.96244 1.34839 1.09667 0.34622 0.43365 0.19011 1.17430 0.81400 0.72294 0.60416 0.87470 0.86752 0.89431 0.02299 0.00088 0.10820 1.17435 0.81413 0.72426 0.56790 0.85149 0.87144 0.88234 0.03502 0.09617 0.05211 1.17427 0.81417 0.72203 0.65304 0.85654 0.88855 0.92083 0.04920 0.18025 0.21021 1.17429 0.81419 0.72369 0.61718 0.86753 0.89108 0.90368 0.04273 0.16385 0.16939 1.17461 0.81380 0.79527 0.34363 0.65652 0.94164 0.87276 0.15317 0.04802 0.02243 1.17423 0.81427 0.72537 0.69340 0.89385 0.91381 0.91438 0.17942 0.22340 0.22038 1.17419 0.81431 0.72288 0.70150 0.91992 0.92992 0.88101 0.21460 0.24715 0.14614 1.17428 0.81427 0.72461 0.60254 0.85988 0.89209 0.90930 0.04242 0.15358 0.18449 1.17418 0.81420 0.72848 0.71426 0.92289 0.89840 0.93046 0.22006 0.18076 0.24897 1.17422 0.81433 0.72623 0.67434 0.89116 0.91025 0.91821 0.16804 0.20988 0.22540 0.51364 0.28552 0.51320 0.27976 0.51478 0.28198 0.51071 0.24810 0.51582 0.28283 0.51500 0.29731 0.51536 0.25886 0.51697 0.27089 0.51473 0.26183 0.51545 0.27871 0.50765 0.22356 0.51753 0.25566 0.51488 0.28948 0.51413 0.28208 0.50908 0.23915 0.50791 0.24766 0.50791 0.24087 0.51533 0.27261 0.51543 0.26458 0.51493 0.26979 0.3685 0.3616 2.6272 2.6775 -70.3878 -69.1887 -74.8301 -0.3072 -2.9674 -3.2151 1.0811 2.2801 -3.3612 -0.3072 -2.9674 -3.2151 -14.4617 -10.0880 1.8680 -3.3086 1.0386 -1.9786 3.0210 3.7152 2.1571 2.8834 -2470.6632 -689.6432 -357.0399 -16.7877 1.2791 -15.0111 21.7616 3.8223 8.3406 -518.5297 -470.5488 -185.0949 5.5063 -2.2329 -9.8097 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 0 136.1064 AuxInfo=1/0/N:11,7,8,10,9,5,4,3,6,2,1/E:(2,3)/CRV:9.3,11.1/rA:31O1CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s6;s9;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447039 0.000000 3.204919 1.577052 0.000000 2.954244 1.552545 2.595814 0.000000 3.605061 2.588721 3.971747 1.545940 0.000000 1.262757 1.539939 2.575488 2.541984 3.157973 0.000000 3.830657 2.592438 1.548480 3.971019 5.160168 3.073364 0.000000 3.191091 2.614115 1.546657 3.106005 4.617164 3.171311 2.543679 0.000000 4.745250 3.968588 5.157673 2.576691 1.545788 4.558976 6.497995 5.544752 0.000000 2.430513 2.619665 3.591391 3.778710 4.003149 1.523897 3.512952 4.452132 5.492731 0.000000 5.774725 5.163949 6.501307 3.956686 2.575259 5.557635 7.727448 7.001013 1.543950 6.205949 0.000000 3.305526 1.110633 2.168860 2.177985 2.736546 2.154332 2.765487 3.528797 4.195376 2.609505 5.195728 0.000000 4.178216 2.148101 1.111449 2.761062 4.099329 3.486096 2.161788 2.163641 5.131299 4.437408 6.493541 2.414351 0.000000 3.945283 2.179790 2.699293 1.109692 2.181381 3.487233 4.155279 3.211280 2.799643 4.678152 4.244105 2.589251 2.414682 0.000000 2.613034 2.176984 2.929575 1.106322 2.176080 2.706385 4.349928 2.868052 2.815103 4.141550 4.246931 3.081718 3.278005 1.784698 0.000000 3.127129 2.834587 4.349457 2.183381 1.109838 2.818612 5.374871 4.928217 2.173947 3.485586 2.793099 3.040628 4.721558 3.098091 2.517770 0.000000 4.284444 2.814698 4.186846 2.186711 1.110896 3.545282 5.197153 5.135722 2.179562 4.064327 2.803711 2.503265 4.164457 2.547558 3.095791 1.780544 0.000000 3.408731 2.939322 2.206290 4.374548 5.493750 2.835288 1.106581 2.790183 6.876169 3.115719 8.058017 3.258084 3.096872 4.784565 4.582122 5.493854 5.639035 0.000000 4.341982 2.796337 2.212509 4.239056 5.191972 3.335412 1.107037 3.520065 6.605268 3.384579 7.698614 2.513275 2.544455 4.408853 4.842508 5.411902 4.998403 1.793721 0.000000 4.750050 3.547218 2.193583 4.774087 6.068195 4.120805 1.105572 2.802578 7.316362 4.595656 8.613826 3.732592 2.475662 4.771181 5.088572 6.373695 6.107143 1.781138 1.786637 0.000000 4.195594 3.564190 2.186387 4.109710 5.642558 4.156766 2.734186 1.106252 6.526119 5.306932 8.008868 4.342388 2.520739 4.029776 3.909983 6.011468 6.091819 3.044047 3.772301 2.535256 0.000000 2.551857 2.886614 2.201517 3.480476 4.857243 2.864978 2.857339 1.104010 5.835048 4.115497 7.217973 3.884421 3.095322 3.883398 3.046256 4.924463 5.477728 2.658259 3.861988 3.248727 1.792160 0.000000 3.458114 2.889803 2.209667 2.784862 4.290630 3.589843 3.515446 1.103982 4.943596 5.025235 6.456941 3.860595 2.497306 2.739166 2.330388 4.716796 4.941845 3.838531 4.386571 3.786900 1.785818 1.781556 0.000000 5.418360 4.248186 5.206466 2.805270 2.179032 5.142375 6.605620 5.605333 1.109400 6.139043 2.182818 4.413557 4.948635 2.570291 3.150072 3.089855 2.531852 7.138319 6.706178 7.308391 6.476770 6.085629 4.922316 0.000000 4.552758 4.252365 5.327665 2.795132 2.175988 4.663777 6.735465 5.406117 1.108795 5.765321 2.181702 4.730163 5.415144 3.108732 2.578026 2.524789 3.091833 7.013860 7.009017 7.521195 6.391058 5.583958 4.687558 1.775291 0.000000 3.199316 2.848486 3.441826 4.257931 4.662278 2.178430 2.929416 4.487435 6.198745 1.105621 6.974550 2.614935 4.223958 4.983188 4.738563 4.337412 4.558494 2.560806 2.589363 3.953675 5.172649 4.268595 5.228380 6.708687 6.552189 0.000000 3.108696 2.922879 4.172209 3.824778 3.635148 2.161836 4.247468 5.180769 5.102073 1.108081 5.588300 2.612632 4.838223 4.711515 4.356343 3.062533 3.496389 4.050145 3.922413 5.344816 6.089552 4.973413 5.616329 5.787759 5.530803 1.775276 0.000000 2.567586 3.551287 4.418515 4.603287 4.775878 2.171820 4.243369 5.032507 6.178647 1.101535 6.809223 3.688675 5.363164 5.577177 4.769179 4.076599 4.956034 3.598486 4.226842 5.266184 5.863031 4.473737 5.624310 6.928847 6.323800 1.807994 1.801197 0.000000 6.257496 5.322241 6.674887 4.284807 2.843049 5.826813 7.794460 7.389428 2.199135 6.287116 1.106694 5.120300 6.573422 4.477067 4.815315 3.157169 2.618171 8.200061 7.612826 8.682742 8.367343 7.685312 6.939076 2.550811 3.108839 6.948718 5.540280 6.975985 0.000000 6.653080 6.102576 7.350997 4.774926 3.538848 6.538374 8.654173 7.728017 2.204167 7.267614 1.105563 6.194274 7.279700 4.928564 4.939002 3.809506 3.819503 9.010842 8.675433 9.493200 8.703203 7.972055 7.068658 2.530504 2.530944 8.046773 6.680883 7.845670 1.787321 0.000000 5.520510 5.325825 6.769710 4.277126 2.841298 5.407575 7.905574 7.236747 2.197066 5.923163 1.106402 5.398443 6.932476 4.806572 4.457903 2.605323 3.167960 8.091681 7.883375 8.863317 8.298719 7.290564 6.770950 3.108238 2.544965 6.799374 5.273368 6.374479 1.786353 1.786825 0.000000 1.5589538 0.5339484 0.4713964 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5377 LenP2D= 18201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.273540703259 -467.407671898605 -0.134131195346 -467.570505642929 -0.162833744324 -467.014456872966 0.556048769964 -467.573475544306 -0.559018671340 -467.636408336366 -0.062932792060 -467.636628604833 -0.000220268468 -467.636660147772 -0.000031542939 -467.636660891829 -0.000000744057 -467.636751916555 -0.000091024726 -467.636752068478 -0.000000151924 -467.636752062149 0.000000006329 -467.636752079425 -0.000000017276 -467.636752081310 -0.000000001884 -467.636752081383 -0.000000000074 -467.636752081395 -0.000000000012 -467.636752081 16 4.656142896869e+02 -2.404191044849e+03 8.123103369170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44976028e-01 1.42282606e-01 1.03363173e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 1 1 1 1 -0.005501210 0.000894711 -0.076686765 0.002982739 0.007759906 0.004792719 -0.002570469 0.003870519 0.005832773 0.000135704 0.001892270 -0.002805032 0.000231901 0.003772554 -0.003655049 0.007060297 -0.003821423 0.071617803 -0.004326983 0.002918643 0.000891204 0.000156137 -0.000753800 -0.008293817 0.000680267 -0.000474367 -0.000925110 -0.003918536 -0.016186274 -0.000065989 0.005935102 0.001515498 -0.001811613 -0.001107864 -0.000898279 -0.005769989 -0.000233606 -0.004938440 -0.002444490 0.000508115 0.001091340 0.002310229 0.000261290 -0.001645401 0.002177328 0.000692737 -0.001040584 -0.001653503 0.000111572 0.001014009 0.002425286 -0.001388552 -0.005014180 -0.004458055 0.002201096 -0.003128164 0.007615872 -0.004560735 0.004204902 0.000312473 -0.006393686 0.004549694 0.002147297 -0.000757357 -0.001099576 0.000320792 0.004589576 0.004686993 -0.001980100 -0.000990625 0.000704830 0.001212505 -0.000980082 -0.000676836 -0.000273119 -0.002841463 0.003065233 0.005700529 0.005506349 0.002084409 0.004495095 -0.000484246 -0.000749117 -0.003498549 -0.000157989 -0.000132400 0.007081693 0.005993159 0.002602553 -0.001985133 -0.000832638 -0.006069222 -0.002627283 0.076686765 0.011517835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -467.644561351810 -467.644581190620 -0.000019838811 -467.644638260202 -0.000057069581 -467.644637510701 0.000000749501 -467.644638552325 -0.000001041625 -467.644638559888 -0.000000007563 -467.644638567478 -0.000000007589 -467.644638567660 -0.000000000183 -467.644638567664 -0.000000000004 -467.644638567669 -0.000000000005 -467.644638568 10 4.650748396469e+02 -2.385291575477e+03 8.032242155857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 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 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 -18.750439 -9.984064 -9.910438 -9.906332 -9.897187 -9.889061 -9.887554 -9.887450 -9.885786 -9.878582 -9.873665 -0.945092 -0.745975 -0.710615 -0.679933 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1.250553 1.473391 1.534939 1.560378 1.304718 1.643170 1.502662 1.956320 2.163054 2.299682 2.356702 2.377352 2.133283 2.068079 2.304821 2.328178 2.472886 1.955424 2.179039 2.284789 2.070734 1.887688 1.898896 2.050821 2.174848 1.949396 2.714703 2.363806 2.829777 3.020213 3.055252 2.989922 3.103161 3.102543 2.945725 2.929818 2.661568 2.838486 2.756561 2.804824 2.912477 2.598089 2.614597 2.654536 2.654537 2.629001 2.594426 2.673546 2.593769 2.584711 2.633270 2.702547 2.661264 2.654643 2.666174 2.739620 2.842804 2.910727 5.180550 57.417352 57.413161 57.412991 57.408293 57.379115 57.397008 57.393587 57.385689 57.382473 57.376850 105.843050 4.650748396469D+02 PT1367.600S 2018-01-26T03:10:01.000+01:00 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 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 H H H H -0.180246 -0.083990 -0.069207 -0.469084 -0.367613 0.178160 -0.752509 -0.751630 -0.357471 -0.832670 -0.712070 0.200840 0.207041 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13254 0.85913 0.97640 0.86569 0.96299 1.33770 1.06491 0.36143 0.44717 0.21159 1.17434 0.81401 0.72288 0.61675 0.86674 0.85716 0.89673 0.03158 0.00814 0.10359 1.17438 0.81413 0.72443 0.57655 0.84260 0.86842 0.87837 0.03102 0.09582 0.05550 1.17429 0.81418 0.72222 0.65530 0.84857 0.88358 0.92509 0.05249 0.17261 0.20268 1.17431 0.81421 0.72329 0.62305 0.85934 0.88966 0.90271 0.04089 0.16664 0.16851 1.17472 0.81383 0.79550 0.37830 0.64245 0.92358 0.85549 0.16556 0.05029 0.01033 1.17426 0.81430 0.72360 0.70399 0.88618 0.90953 0.90678 0.17617 0.22180 0.21725 1.17424 0.81433 0.72306 0.70296 0.91570 0.91998 0.87447 0.21649 0.23860 0.14225 1.17431 0.81428 0.72442 0.60947 0.85208 0.88800 0.90998 0.04278 0.15343 0.18617 1.17421 0.81424 0.72724 0.72241 0.91671 0.89349 0.92372 0.21220 0.17983 0.24191 1.17426 0.81436 0.72479 0.68555 0.88233 0.90425 0.91267 0.16610 0.20924 0.22508 0.51597 0.28918 0.51620 0.28002 0.51326 0.29368 0.51107 0.25128 0.51406 0.28289 0.51341 0.30604 0.51102 0.26849 0.51164 0.28108 0.51069 0.27036 0.51084 0.28867 0.50843 0.24267 0.51333 0.25787 0.51412 0.29324 0.51372 0.28394 0.50609 0.24402 0.50297 0.25771 0.50612 0.24097 0.51101 0.28117 0.51131 0.27202 0.51080 0.27682 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 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 H H H H -0.219562 -0.091901 -0.061233 -0.451002 -0.362600 0.189946 -0.733873 -0.722090 -0.354910 -0.805972 -0.698624 0.194856 0.203777 0.193062 0.237645 0.203050 0.180546 0.220493 0.207275 0.218955 0.200494 0.248900 0.228804 0.192636 0.202348 0.249888 0.239326 0.252905 0.207814 0.216670 0.212375 0.00000 -2.28069114e-02 1.99401594e-01 1.12903783e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0580 0.5068 2.8697 2.9147 -69.6165 -69.2387 -75.1664 -0.1414 -2.6258 -3.6775 1.7240 2.1018 -3.8259 -0.1414 -2.6258 -3.6775 -18.4011 -7.9461 3.3855 -6.0392 1.7109 -2.7543 1.0639 5.0749 3.3636 2.1742 -2555.9536 -709.5767 -364.1598 -32.4859 9.7082 -31.8319 21.3773 13.9462 7.1308 -534.0763 -484.7381 -190.7429 8.4918 1.8988 -14.5341 0 -467.6446386 2.06E-9 3.674E-5 1.2817779,1.5626739,-2.8444518,-0.1051191,-1.9521918,-2.7341575 C01 [X(C10H20O1)] -0.0228069 0.1994016 1.1290378 @ -0.000003691 -0.000005729 -0.000074617 -0.000146749 0.000090133 -0.000040727 0.000071249 -0.000056654 0.000010352 0.000097986 -0.000030152 -0.000030895 -0.000044593 -0.000012927 0.000001297 0.000071832 -0.000030702 0.000107866 -0.000056263 0.000009358 0.000025248 -0.000012236 0.000017573 -0.000090957 -0.000008123 0.000029169 -0.000004374 -0.000064283 -0.000105226 -0.000012295 0.000021143 -0.000006987 0.000007430 0.000029810 -0.000017007 0.000013558 -0.000020267 0.000003196 0.000007037 -0.000005996 0.000004026 0.000022187 -0.000018157 -0.000008304 0.000020497 0.000010191 0.000017862 0.000004140 0.000000651 -0.000001704 -0.000001325 0.000005105 0.000016927 0.000007590 0.000004802 0.000004955 -0.000023912 0.000021406 -0.000029301 -0.000000145 0.000025888 -0.000010140 -0.000001737 0.000010782 -0.000000152 0.000043341 -0.000025456 0.000004918 0.000039512 0.000000818 -0.000003155 0.000003276 0.000001512 0.000004298 0.000007859 0.000037435 0.000020438 -0.000027248 0.000005912 0.000027605 -0.000029812 0.000020494 0.000039198 0.000014279 -0.000006718 0.000005260 -0.000019959 -0.000023311 -0.000002000 0.000008782 -0.000001170 0.000025222 0.000013755 136.1064 AuxInfo=1/0/N:11,7,8,10,9,5,4,3,6,2,1/E:(2,3)/CRV:9.3,11.1/rA:31O1CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s6;s9;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000247483 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,7,8,10,9,5,4,3,6,2,1/E:(2,3)/CRV:9.3,11.1/rA:31O1CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s6;s9;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6237.inp" -scrdir="/scratch/" chk=000247483-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 000247483 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000154 0.000049 0.054547 0.014299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.841928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.3478862127 150 344 150 44 44 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 31 31 31 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 0 136.1064 AuxInfo=1/0/N:11,7,8,10,9,5,4,3,6,2,1/E:(2,3)/CRV:9.3,11.1/rA:31O1CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s6;s9;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447039 0.000000 3.204919 1.577052 0.000000 2.954243 1.552545 2.595814 0.000000 3.605061 2.588721 3.971747 1.545940 0.000000 1.262758 1.539939 2.575488 2.541983 3.157972 0.000000 3.830657 2.592438 1.548480 3.971019 5.160168 3.073364 0.000000 3.191090 2.614115 1.546657 3.106005 4.617164 3.171311 2.543680 0.000000 4.745250 3.968588 5.157673 2.576691 1.545789 4.558976 6.497995 5.544751 0.000000 2.430513 2.619665 3.591391 3.778709 4.003148 1.523897 3.512952 4.452132 5.492731 0.000000 5.774726 5.163949 6.501307 3.956687 2.575259 5.557634 7.727448 7.001012 1.543950 6.205949 0.000000 3.305526 1.110633 2.168860 2.177984 2.736545 2.154331 2.765487 3.528797 4.195375 2.609505 5.195728 0.000000 4.178216 2.148102 1.111450 2.761063 4.099329 3.486096 2.161788 2.163641 5.131300 4.437408 6.493542 2.414352 0.000000 3.945283 2.179790 2.699294 1.109693 2.181382 3.487233 4.155279 3.211280 2.799643 4.678152 4.244105 2.589251 2.414682 0.000000 2.613034 2.176984 2.929576 1.106323 2.176080 2.706385 4.349928 2.868051 2.815103 4.141550 4.246931 3.081718 3.278006 1.784698 0.000000 3.127130 2.834587 4.349457 2.183381 1.109837 2.818612 5.374871 4.928217 2.173947 3.485586 2.793099 3.040627 4.721559 3.098091 2.517770 0.000000 4.284444 2.814698 4.186846 2.186711 1.110896 3.545281 5.197152 5.135722 2.179562 4.064326 2.803712 2.503264 4.164457 2.547558 3.095792 1.780543 0.000000 3.408731 2.939322 2.206290 4.374548 5.493750 2.835288 1.106581 2.790184 6.876169 3.115718 8.058017 3.258084 3.096872 4.784565 4.582123 5.493854 5.639034 0.000000 4.341981 2.796336 2.212508 4.239055 5.191971 3.335411 1.107037 3.520065 6.605268 3.384578 7.698613 2.513274 2.544455 4.408852 4.842508 5.411902 4.998403 1.793720 0.000000 4.750050 3.547218 2.193583 4.774087 6.068195 4.120805 1.105573 2.802579 7.316362 4.595656 8.613826 3.732592 2.475662 4.771181 5.088572 6.373695 6.107143 1.781138 1.786637 0.000000 4.195593 3.564190 2.186387 4.109710 5.642558 4.156766 2.734187 1.106252 6.526119 5.306932 8.008868 4.342389 2.520740 4.029776 3.909982 6.011468 6.091819 3.044047 3.772302 2.535255 0.000000 2.551856 2.886614 2.201517 3.480475 4.857243 2.864978 2.857340 1.104010 5.835048 4.115497 7.217973 3.884420 3.095323 3.883398 3.046256 4.924463 5.477728 2.658259 3.861987 3.248726 1.792160 0.000000 3.458113 2.889803 2.209668 2.784861 4.290630 3.589843 3.515446 1.103981 4.943595 5.025235 6.456941 3.860595 2.497307 2.739166 2.330387 4.716796 4.941845 3.838532 4.386571 3.786900 1.785818 1.781556 0.000000 5.418361 4.248186 5.206467 2.805271 2.179032 5.142375 6.605620 5.605333 1.109400 6.139043 2.182817 4.413556 4.948636 2.570292 3.150072 3.089855 2.531852 7.138319 6.706177 7.308391 6.476770 6.085630 4.922316 0.000000 4.552759 4.252366 5.327665 2.795132 2.175989 4.663777 6.735465 5.406117 1.108795 5.765321 2.181701 4.730162 5.415144 3.108732 2.578026 2.524789 3.091833 7.013860 7.009016 7.521195 6.391058 5.583958 4.687558 1.775290 0.000000 3.199316 2.848486 3.441826 4.257931 4.662278 2.178430 2.929416 4.487436 6.198745 1.105621 6.974550 2.614935 4.223959 4.983188 4.738563 4.337413 4.558494 2.560806 2.589362 3.953675 5.172649 4.268595 5.228381 6.708687 6.552190 0.000000 3.108696 2.922878 4.172209 3.824777 3.635147 2.161835 4.247468 5.180769 5.102073 1.108081 5.588301 2.612631 4.838223 4.711515 4.356343 3.062532 3.496388 4.050144 3.922412 5.344816 6.089551 4.973412 5.616328 5.787759 5.530803 1.775276 0.000000 2.567585 3.551287 4.418515 4.603287 4.775877 2.171819 4.243369 5.032507 6.178647 1.101536 6.809223 3.688675 5.363164 5.577177 4.769179 4.076599 4.956034 3.598486 4.226842 5.266184 5.863031 4.473737 5.624310 6.928847 6.323800 1.807995 1.801198 0.000000 6.257495 5.322241 6.674887 4.284807 2.843048 5.826812 7.794460 7.389428 2.199135 6.287116 1.106694 5.120299 6.573422 4.477067 4.815315 3.157168 2.618171 8.200061 7.612825 8.682742 8.367343 7.685312 6.939075 2.550810 3.108839 6.948718 5.540280 6.975984 0.000000 6.653080 6.102576 7.350997 4.774926 3.538848 6.538374 8.654172 7.728016 2.204167 7.267614 1.105562 6.194274 7.279701 4.928564 4.939002 3.809505 3.819503 9.010842 8.675433 9.493200 8.703203 7.972055 7.068658 2.530504 2.530944 8.046773 6.680882 7.845669 1.787321 0.000000 5.520511 5.325825 6.769710 4.277127 2.841299 5.407575 7.905574 7.236747 2.197066 5.923163 1.106402 5.398443 6.932477 4.806573 4.457904 2.605323 3.167961 8.091681 7.883374 8.863317 8.298719 7.290564 6.770950 3.108238 2.544965 6.799374 5.273369 6.374479 1.786353 1.786824 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:11,7,8,10,9,5,4,3,6,2,1/E:(2,3)/CRV:9.3,11.1/rA:31O1CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s2;s3;s3;s5;s6;s9;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5589538 0.5339484 0.4713964 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= 5671 NPrTT= 27786 LenC2= 5377 LenP2D= 18201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.292557244025 -467.418707176801 -0.126149932776 -467.536923294544 -0.118216117743 -466.702116897749 0.834806396795 -467.550851416781 -0.848734519032 -467.644424592676 -0.093573175895 -467.644610722750 -0.000186130074 -467.644676979430 -0.000066256681 -467.644679577682 -0.000002598252 -467.644628620327 0.000050957355 -467.644628730398 -0.000000110071 -467.644628721870 0.000000008528 -467.644628863382 -0.000000141512 -467.644628866859 -0.000000003477 -467.644628866999 -0.000000000140 -467.644628867011 -0.000000000012 -467.644628867 16 4.650748254315e+02 -2.385291563311e+03 8.032242227998e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 939524096 MDV= 875302454 LenX= 875302454 LenY= 875279513 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863841. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 1.16D+02 4.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 4.29D+01 1.82D+00. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 3.11D-02 1.81D-02. 92 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 1.11D-05 3.35D-04. 35 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 3.27D-10 2.05D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 6.44D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.93D-15 Solved reduced A of dimension 409 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.832 1.195 107.452 2.010 -2.828 100.087 160.689 0.067 167.581 2.153 -0.528 191.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266S 2018-01-26T03:15:29.000+01:00 -18.75044 -9.98406 -9.91043 -9.90633 -9.89719 -9.88907 -9.88755 -9.88745 -9.88579 -9.87858 -9.87366 -0.94509 -0.74597 -0.71061 -0.67993 -0.66233 -0.61163 -0.60972 -0.54753 -0.52278 -0.51023 -0.45121 -0.43022 -0.41833 -0.40029 -0.39230 -0.38450 -0.37460 -0.36711 -0.35780 -0.35550 -0.33781 -0.33582 -0.32544 -0.31782 -0.30506 -0.29926 -0.29478 -0.28769 -0.28665 -0.27529 -0.27345 -0.26230 -0.19261 -0.06185 0.07078 0.08938 0.09069 0.09932 0.10619 0.11574 0.11932 0.12729 0.13393 0.13543 0.13671 0.15126 0.15562 0.16341 0.16623 0.17308 0.17946 0.18091 0.18617 0.19478 0.19820 0.20393 0.20731 0.21467 0.22031 0.22674 0.22833 0.24513 0.25596 0.26033 0.27085 0.27407 0.28108 0.29653 0.30109 0.31320 0.31752 0.32324 0.33351 0.34521 0.36468 0.37751 0.39656 0.40418 0.41492 0.41854 0.43599 0.43824 0.45124 0.47347 0.48912 0.49512 0.50672 0.51449 0.53167 0.55694 0.58789 0.59199 0.64427 0.71298 0.74310 0.78795 0.79609 0.85097 0.86088 0.88429 0.92706 0.94432 0.96737 0.97311 0.99730 1.02496 1.02836 1.03576 1.05846 1.06731 1.08098 1.09491 1.10958 1.12558 1.13281 1.13957 1.14988 1.15699 1.18806 1.19000 1.21284 1.23453 1.27912 1.31031 1.32107 1.39447 1.51227 1.72557 22.42497 22.52036 22.56388 22.60877 22.62220 22.64516 22.65089 22.67015 22.68341 22.70090 41.56184 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 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 H H H H -0.219567 -0.091997 -0.061268 -0.451034 -0.362573 0.190015 -0.733803 -0.722093 -0.354948 -0.805963 -0.698637 0.194893 0.203798 0.193065 0.237651 0.203053 0.180558 0.220458 0.207262 0.218938 0.200497 0.248909 0.228800 0.192648 0.202365 0.249877 0.239321 0.252897 0.207821 0.216676 0.212381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.219567 0.102896 0.142530 -0.020319 0.021038 0.190015 -0.087145 -0.043887 0.040065 -0.063868 -0.061759 0.00000 -3.23838109e-02 -1.13976118e-01 -1.14062047e+00 1.22832266e+02 1.19522788e+00 1.07451992e+02 2.01011731e+00 -2.82771204e+00 1.00087293e+02 -12.8277 -5.1668 -0.0009 -0.0006 0.0002 7.1454 50.1616 53.6787 64.9366 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 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 50.0854 53.2955 64.7687 70.8475 111.6402 131.1050 147.8118 166.5412 217.5231 225.7709 229.2333 257.4818 264.5008 276.9102 318.0844 379.1998 407.1628 440.0814 483.9991 594.8363 616.8812 721.7927 743.8394 793.7069 831.7704 893.1065 918.3868 927.1382 937.4969 957.1427 958.6053 1000.1205 1019.6020 1049.4599 1070.0309 1095.9871 1101.8404 1125.8229 1142.1289 1176.1454 1182.4982 1212.9206 1240.1176 1266.1486 1276.8377 1291.9571 1292.3500 1321.7450 1334.0331 1351.7668 1360.6834 1369.5668 1384.4444 1390.5673 1401.0662 1442.6777 1451.3605 1456.0335 1464.6797 1470.4651 1470.8562 1476.0780 1478.0537 1485.6499 1486.3119 1490.1223 1623.2460 2950.2055 2951.4644 2966.0149 2967.0378 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