Gaussian 09 GINC-KIMIK2024 CBGUSER 000276939 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:7,8,6,9,10,3,5,4,2,1/E:(1,2)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s5;s2;s1s9;s3;s3;s4;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28210.inp" -scrdir="/scratch/" chk=000276939.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 000276939 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 29 4 9 15 4 5 11 12 6 13 7 8 14 16 17 18 19 20 21 22 23 24 10 25 26 27 28 1.4346 0.9757 1.4958 1.4908 1.0251 1.546 1.5454 1.1073 1.107 1.5407 1.123 1.5347 1.5312 1.1213 1.0944 1.0954 1.0944 1.0965 1.0942 1.095 1.0953 1.0981 1.0931 1.5396 1.1108 1.1113 1.1055 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 9 4 4 4 5 5 11 2 2 2 3 3 6 3 3 3 7 7 8 4 4 4 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 2 10 10 25 1 1 1 9 9 27 1 2 2 2 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 9 9 9 10 10 10 10 10 10 29 9 15 15 5 11 12 11 12 12 3 6 13 6 13 13 7 8 14 8 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 110.6505 113.7338 110.3862 109.7057 114.5445 110.1 109.3464 108.6694 108.3978 105.3694 108.6295 112.7939 107.3838 110.2741 109.1271 108.539 111.4769 111.7955 106.7549 110.9848 107.7068 107.8759 112.0477 111.1127 111.733 107.2549 107.4786 106.9437 111.4284 111.5375 111.1542 107.59 107.2623 107.6581 111.2557 111.4284 111.716 106.1075 108.1075 107.9816 107.4567 109.7413 114.0176 109.7864 109.5781 106.2362 109.5357 102.8796 109.9962 112.4871 112.0537 109.5003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 9 9 9 15 15 15 4 4 4 15 15 15 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 3 3 3 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 2 2 2 25 25 25 26 26 26 1 1 1 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 4 4 4 4 4 4 9 9 9 9 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 10 10 10 10 10 9 27 28 3 6 13 3 6 13 10 25 26 10 25 26 2 6 13 2 6 13 2 6 13 7 8 14 7 8 14 7 8 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 27 28 1 27 28 1 27 28 67.9956 -172.1734 -55.5835 -172.2876 65.1435 -54.3914 63.909 -58.6598 -178.1947 161.6691 42.3371 -76.6834 -74.1593 166.5088 47.4883 90.258 -145.6607 -26.526 -32.5514 91.5299 -149.3354 -147.8671 -23.7859 95.3489 61.3663 -63.5096 178.7393 -175.0549 60.0692 -57.682 -61.0249 174.0993 56.3481 62.0676 -177.97 -58.6149 -59.5756 60.3868 179.7419 -179.0676 -59.1052 60.2499 -63.6557 56.6032 176.7613 61.6719 -178.0691 -57.9111 179.5486 -60.1924 59.9656 -57.8737 60.3206 -178.7969 176.9775 -64.8281 56.0543 59.2036 177.398 -61.7196 178.2094 64.4523 -59.4309 -62.4875 -176.2447 59.8722 53.8285 -59.9286 176.1882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 4851 NPrTT= 23703 LenC2= 4638 LenP2D= 15858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.95D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00235 0.00246 0.00300 0.00362 0.00368 0.00401 0.00484 0.00511 0.01589 0.03442 0.03809 0.03897 0.04221 0.04648 0.04779 0.04814 0.05047 0.05057 0.05376 0.05421 0.05461 0.05484 0.05509 0.05551 0.05676 0.05850 0.06056 0.09009 0.09233 0.11544 0.12089 0.12409 0.12719 0.13928 0.14609 0.15851 0.15932 0.15935 0.16003 0.16029 0.16050 0.16105 0.16360 0.16394 0.16987 0.17836 0.18507 0.19994 0.21513 0.22655 0.22771 0.25325 0.27943 0.28165 0.28673 0.28896 0.29365 0.31126 0.31553 0.31899 0.32140 0.32491 0.32667 0.32966 0.33069 0.33215 0.33290 0.33708 0.34123 0.34241 0.34262 0.34293 0.34306 0.34440 0.34534 0.34734 0.35407 0.39643 0.44730 0.51648 RFO step: Lambda=-1.40099765D-07. 1 2 3 0.00100336 0.00000194 0.00000000 0.00000199 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.78187 1.87170 2.81070 2.79109 1.94737 2.93024 2.94634 2.10216 2.09671 2.94152 2.09630 2.92457 2.92649 2.10168 2.09315 2.09054 2.08847 2.08902 2.09185 2.09018 2.09258 2.08495 2.09190 2.91436 2.09777 2.10806 2.08647 2.09609 1.90116 2.04203 1.94003 1.95364 2.06756 1.89296 1.85919 1.89950 1.88461 1.84801 1.93411 1.98187 1.85598 1.91475 1.89372 1.87988 1.96023 1.98197 1.84131 1.93115 1.87244 1.86872 1.93127 1.93691 1.94461 1.88292 1.88578 1.88003 1.93241 1.94879 1.93040 1.89087 1.87685 1.88211 1.93995 1.92294 1.93088 1.88945 1.87877 1.90055 1.91791 1.87895 2.00466 1.90850 1.88733 1.86436 1.95866 1.81767 1.95323 1.92773 1.91308 1.89055 1.12289 -3.07487 -1.03644 -3.06338 1.05550 -1.00866 0.94572 -1.21858 3.00045 2.87031 0.79327 -1.28063 -1.14517 3.06097 0.98708 1.10628 -2.97471 -0.92527 -1.06867 1.13352 -3.10021 -3.05095 -0.84876 1.20069 0.83552 -1.37222 2.86979 3.00725 0.79952 -1.24166 -1.27753 2.79792 0.75674 1.14259 -3.05083 -0.95586 -1.03219 1.05758 -3.13064 -3.09027 -1.00051 1.09447 -1.23040 0.87808 2.97408 1.00446 3.11294 -1.07425 3.03727 -1.13744 0.95856 -0.96704 1.12741 -3.05332 3.09318 -1.09555 1.00690 1.05808 -3.13066 -1.02821 3.06263 1.04279 -1.03896 -1.16174 3.10161 1.01985 0.86214 -1.15770 3.04373 -0.00007 -0.00003 -0.00003 -0.00006 -0.00003 -0.00003 0.00004 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00013 -0.00004 -0.00004 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00002 -0.00003 -0.00005 -0.00003 0.00013 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00019 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00014 -0.00003 -0.00024 0.00014 -0.00014 0.00003 0.00003 -0.00004 -0.00004 0.00015 0.00006 -0.00003 -0.00002 -0.00015 -0.00003 0.00007 0.00007 -0.00004 -0.00002 0.00005 -0.00014 0.00002 -0.00007 0.00008 0.00003 -0.00003 -0.00003 -0.00015 0.00004 0.00001 0.00007 0.00006 -0.00002 0.00002 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00011 0.00006 0.00006 -0.00007 0.00003 -0.00014 0.00002 -0.00003 0.00000 0.00015 -0.00001 0.00294 0.00288 0.00287 0.00035 0.00022 0.00024 0.00086 0.00073 0.00075 0.00130 0.00127 0.00128 0.00089 0.00086 0.00087 0.00063 0.00080 0.00066 0.00061 0.00078 0.00064 0.00070 0.00087 0.00073 -0.00034 -0.00043 -0.00027 -0.00040 -0.00048 -0.00032 -0.00045 -0.00053 -0.00038 -0.00011 -0.00011 -0.00014 -0.00034 -0.00033 -0.00037 -0.00013 -0.00013 -0.00016 -0.00016 -0.00015 -0.00014 -0.00002 -0.00002 -0.00001 -0.00018 -0.00017 -0.00016 -0.00022 -0.00022 -0.00022 -0.00035 -0.00035 -0.00036 -0.00032 -0.00032 -0.00032 0.00015 0.00021 0.00013 0.00007 0.00014 0.00005 0.00010 0.00016 0.00007 -0.00025 -0.00008 -0.00019 -0.00014 -0.00007 -0.00026 0.00005 0.00003 0.00008 -0.00001 -0.00001 -0.00013 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00006 0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00006 -0.00001 0.00002 0.00003 0.00003 0.00017 0.00046 0.00023 0.00031 0.00031 -0.00014 -0.00006 -0.00008 0.00004 -0.00011 -0.00009 0.00003 0.00021 -0.00014 0.00011 -0.00010 0.00000 0.00001 -0.00011 0.00004 -0.00005 0.00011 0.00002 0.00019 -0.00015 -0.00007 0.00005 -0.00005 0.00042 -0.00009 -0.00010 -0.00019 -0.00003 -0.00003 -0.00014 -0.00015 0.00006 -0.00001 0.00005 0.00021 -0.00001 0.00010 0.00008 -0.00001 -0.00010 -0.00007 0.00007 0.00005 0.00020 -0.00006 -0.00015 -0.00010 0.00225 0.00224 0.00225 -0.00047 -0.00023 -0.00027 -0.00158 -0.00135 -0.00138 -0.00072 -0.00076 -0.00080 0.00036 0.00032 0.00028 -0.00057 -0.00070 -0.00083 -0.00058 -0.00071 -0.00084 -0.00035 -0.00048 -0.00061 -0.00042 -0.00048 -0.00055 -0.00045 -0.00050 -0.00057 -0.00059 -0.00065 -0.00072 0.00139 0.00144 0.00140 0.00160 0.00165 0.00161 0.00160 0.00165 0.00161 -0.00016 -0.00017 -0.00033 -0.00012 -0.00013 -0.00029 0.00000 -0.00001 -0.00017 0.00010 -0.00010 0.00010 0.00006 -0.00014 0.00006 0.00004 -0.00016 0.00004 -0.00028 -0.00035 -0.00009 -0.00017 -0.00023 0.00002 -0.00031 -0.00037 -0.00011 -0.00010 -0.00010 -0.00023 -0.00019 -0.00010 -0.00013 0.00009 0.00000 0.00007 0.00003 -0.00004 0.00005 0.00003 -0.00004 -0.00004 0.00001 -0.00001 0.00005 -0.00003 -0.00006 -0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00003 0.00000 0.00019 0.00033 0.00020 0.00007 0.00045 -0.00028 -0.00003 -0.00005 0.00000 -0.00015 0.00006 0.00009 0.00018 -0.00016 -0.00004 -0.00013 0.00007 0.00008 -0.00014 0.00001 0.00000 -0.00003 0.00005 0.00013 -0.00007 -0.00005 0.00003 -0.00009 0.00027 -0.00005 -0.00009 -0.00013 0.00004 -0.00005 -0.00013 -0.00020 0.00006 0.00001 0.00005 0.00023 0.00003 -0.00001 0.00013 0.00005 -0.00017 -0.00004 -0.00007 0.00007 0.00017 -0.00006 0.00001 -0.00011 0.00520 0.00513 0.00512 -0.00011 -0.00001 -0.00002 -0.00072 -0.00062 -0.00063 0.00058 0.00051 0.00048 0.00125 0.00118 0.00115 0.00006 0.00010 -0.00017 0.00003 0.00007 -0.00020 0.00035 0.00039 0.00012 -0.00076 -0.00091 -0.00082 -0.00084 -0.00099 -0.00090 -0.00104 -0.00119 -0.00110 0.00128 0.00133 0.00126 0.00126 0.00131 0.00124 0.00147 0.00152 0.00145 -0.00031 -0.00032 -0.00047 -0.00014 -0.00015 -0.00030 -0.00018 -0.00019 -0.00034 -0.00012 -0.00032 -0.00013 -0.00029 -0.00049 -0.00030 -0.00027 -0.00047 -0.00028 -0.00013 -0.00014 0.00003 -0.00009 -0.00010 0.00007 -0.00021 -0.00021 -0.00004 2.78177 1.87161 2.81047 2.79091 1.94727 2.93011 2.94643 2.10216 2.09678 2.94155 2.09626 2.92462 2.92653 2.10164 2.09311 2.09055 2.08846 2.08907 2.09181 2.09013 2.09253 2.08494 2.09190 2.91437 2.09773 2.10808 2.08650 2.09609 1.90135 2.04236 1.94022 1.95371 2.06801 1.89268 1.85916 1.89945 1.88462 1.84786 1.93417 1.98196 1.85616 1.91459 1.89369 1.87975 1.96030 1.98205 1.84117 1.93116 1.87243 1.86868 1.93132 1.93704 1.94454 1.88287 1.88581 1.87994 1.93268 1.94875 1.93032 1.89074 1.87689 1.88206 1.93982 1.92274 1.93093 1.88947 1.87882 1.90077 1.91794 1.87894 2.00479 1.90855 1.88716 1.86432 1.95859 1.81774 1.95339 1.92767 1.91309 1.89044 1.12808 -3.06975 -1.03132 -3.06349 1.05549 -1.00868 0.94501 -1.21920 2.99982 2.87089 0.79378 -1.28015 -1.14392 3.06215 0.98823 1.10633 -2.97462 -0.92543 -1.06864 1.13359 -3.10041 -3.05061 -0.84837 1.20081 0.83475 -1.37313 2.86897 3.00641 0.79853 -1.24256 -1.27857 2.79674 0.75565 1.14387 -3.04950 -0.95460 -1.03093 1.05889 -3.12939 -3.08880 -0.99898 1.09592 -1.23071 0.87775 2.97360 1.00432 3.11279 -1.07455 3.03710 -1.13762 0.95822 -0.96715 1.12710 -3.05345 3.09290 -1.09604 1.00660 1.05781 -3.13113 -1.02849 3.06250 1.04266 -1.03893 -1.16184 3.10151 1.01993 0.86193 -1.15791 3.04369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000020 0.006902 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.712931e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 29 4 9 15 4 5 11 12 6 13 7 8 14 16 17 18 19 20 21 22 23 24 10 25 26 27 28 1.4721 0.9905 1.4874 1.477 1.0305 1.5506 1.5591 1.1124 1.1095 1.5566 1.1093 1.5476 1.5486 1.1122 1.1076 1.1063 1.1052 1.1055 1.107 1.1061 1.1073 1.1033 1.107 1.5422 1.1101 1.1155 1.1041 1.1092 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 9 4 4 4 5 5 11 2 2 2 3 3 6 3 3 3 7 7 8 4 4 4 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 2 2 2 10 10 25 1 1 1 9 9 27 1 2 2 2 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 9 9 9 10 10 10 10 10 10 29 9 15 15 5 11 12 11 12 12 3 6 13 6 13 13 7 8 14 8 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 108.9284 116.9999 111.1553 111.9354 118.4624 108.4584 106.5237 108.8334 107.9803 105.8831 110.8163 113.5528 106.3399 109.7069 108.5024 107.709 112.3129 113.5585 105.4996 110.6466 107.2826 107.0696 110.6537 110.977 111.4182 107.8832 108.0475 107.7176 110.7192 111.6577 110.604 108.3389 107.5358 107.8369 111.1509 110.1763 110.631 108.2577 107.6456 108.8932 109.8879 107.6557 114.8584 109.3493 108.1358 106.82 112.2232 104.145 111.9116 110.4511 109.6114 108.3208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 29 29 29 9 9 9 15 15 15 4 4 4 15 15 15 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 3 3 3 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 2 2 2 25 25 25 26 26 1 1 1 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 4 4 4 4 4 4 9 9 9 9 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 10 10 10 10 9 27 28 3 6 13 3 6 13 10 25 26 10 25 26 2 6 13 2 6 13 2 6 13 7 8 14 7 8 14 7 8 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 27 28 1 27 28 1 27 64.3367 -176.1773 -59.3838 -175.5187 60.476 -57.7917 54.1859 -69.8194 171.9129 164.4567 45.4509 -73.3745 -65.6135 175.3807 56.5553 63.3849 -170.4386 -53.0138 -61.2305 64.946 -177.6292 -174.8067 -48.6302 68.7946 47.8715 -78.6225 164.4266 172.3029 45.8089 -71.142 -73.1969 160.3091 43.3582 65.4655 -174.7997 -54.7667 -59.14 60.5947 -179.3722 -177.0595 -57.3247 62.7083 -70.4967 50.3102 170.402 57.5515 178.3584 -61.5498 174.0228 -65.1704 54.9214 -55.4073 64.596 -174.9425 177.2264 -62.7704 57.6912 60.6233 -179.3734 -58.9119 175.4759 59.7477 -59.5281 -66.5629 177.709 58.4332 49.397 -66.3311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:7,8,6,9,10,3,5,4,2,1/E:(1,2)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s5;s2;s1s9;s3;s3;s4;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711864 0.000000 6.143009 2.470780 0.000000 4.907336 1.495760 1.545983 0.000000 6.682734 3.333105 1.545449 2.600664 0.000000 5.439622 2.529183 2.532710 1.540722 3.850816 0.000000 7.178374 4.146119 2.545711 3.106847 1.534742 4.142093 0.000000 5.991732 3.199251 2.547562 3.132367 1.531160 4.631527 2.526459 0.000000 2.430161 1.490796 3.831091 2.500952 4.589162 3.082355 5.103790 4.306694 0.000000 1.434595 2.443360 4.864137 3.791623 5.402227 4.552357 6.074974 4.702470 1.539624 0.000000 6.178415 2.527141 1.107315 2.189252 2.170290 3.050239 3.490852 2.779664 4.005706 4.815723 0.000000 7.019852 3.364768 1.106960 2.179285 2.166481 2.530377 2.779404 3.487604 4.628144 5.801542 1.761038 0.000000 4.925089 2.121829 2.188368 1.123006 2.639261 2.176058 2.621100 3.080118 2.686840 3.961013 3.061020 2.761279 0.000000 7.669659 4.233993 2.155182 3.529038 1.121288 4.615670 2.158592 2.157717 5.586770 6.336730 2.447728 2.434336 3.706713 0.000000 4.036017 1.025074 2.708924 2.087171 3.795742 2.742682 4.823324 3.726144 2.074564 2.756238 2.367808 3.496241 2.986519 4.510880 0.000000 5.778447 2.833043 2.797959 2.199440 4.301398 1.094430 4.861421 5.081615 3.517016 4.841190 2.944872 2.688462 3.106791 4.894018 2.630383 0.000000 6.406550 3.476488 2.790777 2.188475 3.953034 1.095358 3.940283 5.004782 4.055894 5.553196 3.506924 2.395659 2.513028 4.617355 3.752904 1.763169 0.000000 4.921383 2.802279 3.499131 2.195524 4.703216 1.094424 4.855978 5.298920 2.783204 4.293515 3.997122 3.602414 2.529203 5.569479 3.096434 1.764948 1.759631 0.000000 6.468578 3.808471 2.839544 2.810336 2.187979 3.827423 1.096467 2.805231 4.485857 5.505762 3.855494 3.201295 1.981598 3.089498 4.643166 4.717194 3.695157 4.326404 0.000000 7.891637 4.706050 2.784618 3.429671 2.187623 4.097147 1.094200 3.487440 5.678857 6.810004 3.774996 2.566363 3.054147 2.506574 5.291489 4.774312 3.622443 4.872859 1.767670 0.000000 7.823738 5.009345 3.503172 4.122912 2.183416 5.227196 1.094970 2.770764 5.923200 6.741324 4.327897 3.765677 3.566239 2.499797 5.708212 5.944879 5.020664 5.906436 1.764582 1.767229 0.000000 5.971992 3.211623 2.793480 3.482515 2.181775 4.928010 3.486633 1.095308 4.419661 4.598545 2.572613 3.772610 3.730497 2.495858 3.464380 5.164931 5.439130 5.624525 3.822381 4.338503 3.770413 0.000000 5.020548 2.644562 2.816412 2.811225 2.186024 4.346960 2.830590 1.098068 3.468751 3.816464 3.157398 3.839797 2.571208 3.089582 3.377880 4.918403 4.840268 4.812709 2.666932 3.837058 3.181907 1.752946 0.000000 6.713028 4.236306 3.507375 4.133104 2.185856 5.620716 2.763313 1.093125 5.223697 5.498945 3.778314 4.327939 3.903982 2.518085 4.798236 6.125961 5.898110 6.268430 3.124958 3.772241 2.556999 1.771686 1.772507 0.000000 2.711592 2.138971 4.054524 2.634908 4.588076 3.249315 4.770385 4.342005 1.110849 2.182280 4.492865 4.802429 2.343001 5.672748 2.979641 3.967568 4.025153 2.836945 3.966363 5.357838 5.529492 4.708716 3.392425 5.135785 0.000000 2.640762 2.192283 4.358611 2.956810 5.357138 2.966094 5.837580 5.273241 1.111303 2.179935 4.495245 4.974907 3.282191 6.315014 2.424090 3.242978 3.967939 2.387455 5.215661 6.260233 6.742929 5.349804 4.507301 6.237257 1.777443 0.000000 1.996811 2.760329 5.129531 4.225917 5.804462 4.880646 6.686206 5.114578 2.212375 1.105512 4.845149 6.045758 4.642172 6.622896 2.655208 4.925264 5.946491 4.702642 6.248327 7.384869 7.384509 4.781082 4.388656 5.963365 3.120145 2.553304 0.000000 2.087795 2.712015 4.865514 3.998540 5.088256 5.055034 5.759041 4.128690 2.205550 1.103633 4.839277 5.898121 4.017719 6.000813 3.173259 5.432199 5.980082 4.944029 5.229698 6.620945 6.274561 4.036882 3.208931 4.777565 2.548469 3.113203 1.804084 0.000000 0.975747 4.026892 6.331662 5.038385 6.731694 5.613106 7.030862 6.036827 2.684520 1.999368 6.521744 7.197950 4.835832 7.774384 4.551294 6.116072 6.484462 5.040383 6.220047 7.761529 7.612997 6.177619 4.990457 6.666362 2.550396 3.001502 2.836533 2.342565 0.000000 1.8703893 0.5971456 0.5078812 -9.89252 -9.88202 -9.87702 -9.87180 -9.86029 -0.93131 -0.82062 -0.72659 -0.68288 -0.63674 -0.60927 -0.60273 -0.55677 -0.53484 -0.48543 -0.45266 -0.42287 -0.41614 -0.40463 -0.38675 -0.37636 -0.36807 -0.36204 -0.34636 -0.34358 -0.32562 -0.31871 -0.31248 -0.30706 -0.29737 -0.27542 -0.26891 -0.26642 -0.25577 -0.21139 -0.16645 0.04254 0.07096 0.08663 0.09294 0.09609 0.11057 0.12395 0.13089 0.13611 0.14049 0.14466 0.15261 0.15854 0.16491 0.16822 0.17324 0.18227 0.18509 0.19506 0.19987 0.20863 0.21010 0.22108 0.22450 0.22808 0.23845 0.24752 0.26261 0.28076 0.28846 0.29210 0.30176 0.32118 0.33136 0.34342 0.34872 0.35412 0.36251 0.37184 0.38196 0.38676 0.40387 0.41728 0.45296 0.46950 0.47636 0.49912 0.50191 0.52418 0.54424 0.56320 0.61790 0.66186 0.67851 0.72104 0.78497 0.80446 0.81671 0.85871 0.87613 0.90223 0.92023 0.95115 0.97233 0.98380 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2.731026 5.105309 4.195988 5.464450 4.868604 5.891576 4.801795 2.188013 1.104112 5.047130 6.107034 4.633660 6.480731 2.580330 4.909214 5.942484 4.682578 5.155919 6.594968 6.576840 4.915800 3.808268 5.557871 3.098918 2.547587 0.000000 2.148510 2.718552 4.940800 4.027650 4.935826 5.075177 4.917280 4.356137 2.181065 1.109201 5.236496 5.915215 4.057277 6.022592 3.116421 5.458742 6.005387 4.927309 3.993559 5.650933 5.474812 4.858394 3.265576 4.911385 2.500374 3.088004 1.794245 0.000000 0.990463 4.080277 6.466830 5.137029 6.821426 5.649930 6.618199 6.565110 2.721403 2.023376 6.825622 7.255087 4.992305 7.930852 4.586813 6.136157 6.534942 5.025547 5.605461 7.071051 7.306880 7.055608 5.525932 7.207639 2.619407 2.964537 2.877950 2.413918 0.000000 1.6574534 0.6203398 0.5144804 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= 136 136 136 136 136 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 4851 NPrTT= 23703 LenC2= 4637 LenP2D= 15831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.45D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -445.283088398748 -445.367878077389 -0.084789678641 -445.583120632856 -0.215242555467 -445.587042286294 -0.003921653438 -445.589849362419 -0.002807076124 -445.589895075285 -0.000045712866 -445.589900500438 -0.000005425153 -445.589858157679 0.000042342759 -445.589858329930 -0.000000172251 -445.589858389605 -0.000000059675 -445.589858427433 -0.000000037828 -445.589858429430 -0.000000001997 -445.589858429526 -0.000000000095 -445.589858429514 0.000000000011 -445.589858429527 -0.000000000013 -445.589858430 15 4.435511124221e+02 -2.190332341033e+03 7.246671949709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418572. IVT= 77396 IEndB= 77396 NGot= 939524096 MDV= 893448265 LenX= 893448265 LenY= 893428780 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.87935812e-01 -3.09088368e-01 -3.64897453e-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 8 7 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 0.029221342 -0.001096827 0.001035693 0.002909535 -0.001591484 -0.019747067 -0.005595772 -0.001659852 -0.000183495 -0.001179052 0.001355673 0.005467640 -0.007566716 -0.000059154 0.005885032 0.000998192 -0.000466184 -0.006294153 -0.002038650 0.000517199 -0.000119551 0.004301083 0.002523753 0.000413337 -0.007430395 0.006646300 0.012065593 -0.001036488 -0.004644732 0.000207865 0.002991329 0.000028189 0.000993258 -0.000724088 -0.001026839 -0.001950588 0.002626185 -0.003784558 0.009462934 0.004464853 -0.000071344 -0.003302349 -0.001532473 -0.001495379 0.005904706 -0.000582871 -0.001914358 0.008577242 -0.005541462 -0.002620531 -0.004095433 0.007101414 -0.000951659 -0.003285875 0.004391617 0.000940749 -0.003985960 -0.004375285 -0.006868924 -0.001603261 -0.003667646 0.005816564 -0.001577232 0.001007848 0.000437737 0.006582450 0.003141888 -0.001131463 -0.001892598 -0.006131551 0.006673392 -0.002550495 -0.002563241 0.001836027 0.002164051 0.002651706 -0.000044750 0.000639617 -0.006752881 -0.000528653 0.000184365 -0.008227756 -0.000186712 0.002217905 -0.000860667 0.003367820 -0.011213630 0.029221342 0.005597323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -445.596522583777 -445.596578116627 -0.000055532850 -445.596578168640 -0.000000052014 -445.596805540333 -0.000227371692 -445.596805855844 -0.000000315511 -445.596805912319 -0.000000056475 -445.596805988713 -0.000000076394 -445.596805989387 -0.000000000674 -445.596805989539 -0.000000000152 -445.596805989537 0.000000000002 -445.596805989542 -0.000000000005 -445.596805990 11 4.432140678121e+02 -2.183130828339e+03 7.212570058671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418572. IVT= 77396 IEndB= 77396 NGot= 939524096 MDV= 893448265 LenX= 893448265 LenY= 893428780 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= 9591 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 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 -18.755512 -13.978099 -9.937562 -9.925214 -9.918594 -9.894468 -9.887475 -9.880489 -9.873317 -9.865371 -0.920667 -0.821211 -0.721651 -0.683246 -0.638452 -0.605580 -0.600528 -0.555732 -0.531872 -0.486793 -0.448337 -0.421450 -0.418708 -0.403298 -0.385873 -0.378588 -0.360528 -0.356841 -0.345700 -0.339299 -0.325387 -0.317708 -0.314260 -0.311535 -0.294685 -0.273392 -0.272699 -0.268704 -0.258960 -0.215444 -0.166142 0.036051 0.068079 0.090161 0.092659 0.095884 0.111667 0.123492 0.130404 0.137008 0.138660 0.142716 0.147153 0.153406 0.159843 0.163350 0.173226 0.177982 0.183588 0.189201 0.200222 0.204755 0.209194 0.213600 0.223381 0.228033 0.231123 0.243403 0.253901 0.266223 0.274386 0.292271 0.298839 0.309729 0.319726 0.341022 0.347464 0.356835 0.358443 0.370300 0.376431 0.380155 0.401139 0.413514 0.446004 0.456816 0.463695 0.484320 0.487757 0.531689 0.536096 0.558093 0.626646 0.656098 0.696258 0.728153 0.781835 0.803314 0.819819 0.858989 0.885351 0.893834 0.921836 0.954790 0.963861 0.990890 0.997540 1.008533 1.039267 1.048705 1.062620 1.065469 1.068591 1.094034 1.113629 1.133765 1.137594 1.158551 1.189654 1.192978 1.222120 1.253075 1.279923 1.309783 1.338170 1.418738 1.539780 1.632780 22.472437 22.522540 22.573161 22.615210 22.638728 22.650696 22.676391 22.689753 31.518641 41.477209 29.119350 22.048847 15.959573 15.960512 15.958526 15.960481 15.957526 15.956457 15.957244 15.957036 2.543011 1.730887 1.371334 1.441059 1.624175 1.375920 1.341619 1.491484 1.322497 1.299751 1.343632 1.235743 1.261048 0.946764 1.235043 1.081144 1.039289 1.109531 1.231869 1.242818 1.051680 1.319516 1.261275 1.080811 1.127058 1.321730 1.602984 1.390035 1.383582 2.240320 1.723875 1.493880 1.133517 1.069138 1.145454 1.185318 1.155775 1.019136 1.193486 1.256749 1.129260 1.063420 1.384050 1.298132 1.044523 1.244759 0.992824 1.096076 1.604602 1.133477 1.214184 1.263948 1.381120 1.271187 1.401498 1.220092 1.248151 1.509857 1.542557 1.245408 1.366034 1.253317 1.454082 1.413992 1.484115 1.592896 1.498411 2.004386 1.533368 1.809041 1.597656 1.767640 2.135386 2.275637 2.306819 2.238802 2.386806 2.422179 2.208907 1.582010 2.103715 2.104988 2.221063 2.053219 2.487174 2.200310 2.602039 2.480149 2.815713 2.923405 3.039227 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13238 0.85949 0.94838 0.90534 1.04292 1.35353 1.03414 0.35362 0.55401 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0.51333 0.28301 0.49153 0.17555 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 O N 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 -0.441864 -0.313908 -0.433038 -0.059292 0.005150 -0.716589 -0.734018 -0.721849 -0.363036 -0.330886 0.189648 0.194092 0.217607 0.185295 0.241811 0.204380 0.214241 0.225518 0.224844 0.208156 0.210168 0.197532 0.248306 0.201198 0.193758 0.207948 0.208255 0.203660 0.332915 0.00000 -5.80625775e-01 -4.42900266e-01 -3.47808352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4758 -1.1257 -0.8840 2.0559 -76.1439 -66.6665 -60.6244 -1.4146 -5.5540 -1.3555 -8.3323 1.1451 7.1872 -1.4146 -5.5540 -1.3555 -62.6061 -2.8095 -4.8417 -3.5591 -14.8831 -30.5699 15.9990 -0.6167 -6.4486 -5.4555 -2333.7642 -795.7404 -280.1121 -83.5490 -127.9440 -15.6127 -4.5805 -18.9717 -4.3679 -477.1637 -335.6115 -178.8267 -24.1663 -1.4433 12.2052 0 -445.596806 2.786E-9 2.806E-5 -6.1948591,0.8513493,5.3435098,-1.051713,-4.1292624,-1.0077591 C01 [X(C8H19N1O1)] -0.5806258 -0.4429003 -0.3478084 @ -0.000088331 -0.000034783 -0.000020211 0.000061122 -0.000072537 -0.000029986 0.000064542 0.000021159 -0.000048033 -0.000006311 0.000050337 0.000033463 -0.000016662 0.000015461 0.000010165 -0.000010474 0.000002341 -0.000012022 -0.000011937 0.000010625 0.000071179 -0.000017121 0.000038973 0.000018195 -0.000056855 0.000011978 0.000020274 0.000106471 0.000018574 -0.000014524 0.000015738 -0.000017321 0.000005266 -0.000009954 -0.000023526 0.000000750 -0.000010308 -0.000020643 0.000007397 0.000013105 -0.000015669 0.000011939 0.000001771 0.000004529 -0.000028645 0.000000390 -0.000009457 -0.000019539 0.000011766 -0.000015352 -0.000018423 0.000006178 0.000008987 -0.000022875 -0.000002487 0.000016707 -0.000037928 0.000001777 0.000000413 0.000001377 -0.000003218 -0.000001890 0.000018510 0.000000667 -0.000024001 0.000015712 -0.000008875 -0.000031337 0.000007931 -0.000019842 -0.000011751 0.000027516 -0.000010255 0.000005054 0.000000644 0.000010593 0.000000918 -0.000014192 -0.000006839 0.000014056 0.000001362 -0.000020905 0.000006143 -0.000001548 0.000006254 0.000052008 0.000016246 126.0917 AuxInfo=1/0/N:7,8,6,9,10,3,5,4,2,1/E:(1,2)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s5;s2;s1s9;s3;s3;s4;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000276939 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:7,8,6,9,10,3,5,4,2,1/E:(1,2)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s5;s2;s1s9;s3;s3;s4;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29235.inp" -scrdir="/scratch/" chk=000276939-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 000276939 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000170 0.000046 0.028504 0.009455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.104976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.0629532128 138 316 138 41 41 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 29 29 29 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 0 126.0917 AuxInfo=1/0/N:7,8,6,9,10,3,5,4,2,1/E:(1,2)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s5;s2;s1s9;s3;s3;s4;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785125 0.000000 6.269919 2.501171 0.000000 5.015978 1.487358 1.550617 0.000000 6.669637 3.173209 1.559138 2.672025 0.000000 5.512630 2.546658 2.540705 1.556584 3.991488 0.000000 6.686046 3.657330 2.580355 3.101136 1.547614 4.485055 0.000000 6.267845 3.208883 2.599863 3.408728 1.548634 4.806120 2.546277 0.000000 2.502561 1.476984 3.869644 2.527521 4.529349 3.105641 4.696440 4.515789 0.000000 1.472102 2.471768 4.937442 3.837745 5.265287 4.585802 5.418738 4.810367 1.542211 0.000000 6.474008 2.746969 1.112415 2.175812 2.188189 2.800903 3.524934 2.734497 4.162091 5.116880 0.000000 7.134091 3.427053 1.109531 2.148048 2.174853 2.633574 2.913108 3.507619 4.663394 5.875825 1.773160 0.000000 5.083589 2.090738 2.174103 1.109312 2.872317 2.168874 2.704167 3.774304 2.733586 4.028328 3.085871 2.519740 0.000000 7.763456 4.195078 2.143498 3.543628 1.112162 4.652324 2.157475 2.155527 5.590132 6.347134 2.536901 2.335070 3.770280 0.000000 4.084010 1.030503 2.683988 2.092961 3.416154 2.858357 4.252254 3.183887 2.092981 2.750979 2.493761 3.667989 2.966027 4.318337 0.000000 5.831117 2.866953 2.784730 2.205925 4.309007 1.107646 5.116332 4.943756 3.539927 4.872527 2.587461 2.941729 3.098143 4.862232 2.770246 0.000000 6.494010 3.495443 2.800963 2.209005 4.227475 1.106265 4.595741 5.315103 4.086853 5.595034 3.198023 2.430534 2.499884 4.703284 3.862995 1.789764 0.000000 4.959690 2.797221 3.515491 2.213767 4.855046 1.105171 5.156318 5.556716 2.785400 4.294192 3.804682 3.675312 2.541092 5.620406 3.215271 1.790746 1.785880 0.000000 5.741327 3.151386 2.925408 2.896922 2.197203 4.357787 1.105462 2.781248 3.935589 4.555773 3.867279 3.455073 2.327512 3.087043 3.906920 5.081807 4.639428 4.822579 0.000000 7.225112 4.151657 2.781431 3.237192 2.210197 4.363561 1.106958 3.521389 5.105245 6.043526 3.835443 2.696615 2.656226 2.548914 4.820453 5.105326 4.216171 5.033608 1.793723 0.000000 7.389821 4.586717 3.534421 4.179053 2.196201 5.583150 1.106078 2.811988 5.598855 6.128432 4.362891 3.838778 3.785462 2.465031 5.118263 6.174769 5.677356 6.256218 1.783893 1.788530 0.000000 6.621408 3.522122 2.836382 3.781028 2.204998 4.966898 3.517261 1.107344 4.887497 5.153159 2.515305 3.730862 4.400111 2.508723 3.164833 4.854522 5.520130 5.777924 3.816295 4.383544 3.815099 0.000000 5.218175 2.551191 2.891297 3.171623 2.189565 4.624718 2.814659 1.103308 3.669899 3.774424 3.087767 3.929416 3.491817 3.081007 2.613737 4.829140 5.300154 5.189331 2.597078 3.822051 3.204012 1.791376 0.000000 6.957613 4.202243 3.553677 4.403512 2.198124 5.844488 2.781886 1.106984 5.408899 5.539662 3.752451 4.330518 4.606835 2.489374 4.231776 6.030727 6.287291 6.584468 3.098284 3.814241 2.592216 1.787396 1.798238 0.000000 2.811354 2.099605 4.098586 2.665157 4.662836 3.271642 4.474841 4.877203 1.110091 2.178341 4.644581 4.744597 2.406082 5.732459 2.980333 3.992542 4.054036 2.840055 3.605981 4.737924 5.372298 5.442455 4.069235 5.679977 0.000000 2.661669 2.193433 4.384851 2.980562 5.310216 2.983842 5.596301 5.377252 1.115536 2.166529 4.531399 5.061715 3.326182 6.307845 2.510935 3.260250 3.996034 2.387007 4.916373 5.890708 6.562048 5.601630 4.605731 6.342360 1.787007 0.000000 2.044639 2.731027 5.105309 4.195988 5.464450 4.868604 5.891576 4.801795 2.188012 1.104112 5.047130 6.107035 4.633660 6.480731 2.580330 4.909214 5.942484 4.682578 5.155920 6.594968 6.576840 4.915800 3.808269 5.557872 3.098918 2.547586 0.000000 2.148510 2.718553 4.940800 4.027650 4.935826 5.075176 4.917280 4.356137 2.181065 1.109200 5.236496 5.915215 4.057277 6.022592 3.116421 5.458742 6.005387 4.927309 3.993560 5.650934 5.474813 4.858395 3.265577 4.911385 2.500374 3.088003 1.794244 0.000000 0.990463 4.080277 6.466830 5.137029 6.821426 5.649929 6.618198 6.565110 2.721403 2.023376 6.825621 7.255087 4.992306 7.930852 4.586814 6.136157 6.534942 5.025547 5.605461 7.071051 7.306880 7.055608 5.525932 7.207639 2.619406 2.964538 2.877950 2.413917 0.000000 C8H19NO 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 0 126.0917 AuxInfo=1/0/N:7,8,6,9,10,3,5,4,2,1/E:(1,2)/rA:29ONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s5;s2;s1s9;s3;s3;s4;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6574535 0.6203398 0.5144804 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= 4851 NPrTT= 23703 LenC2= 4637 LenP2D= 15831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.45D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -445.304092541253 -445.383573373142 -0.079480831890 -445.588822508795 -0.205249135653 -445.593312913110 -0.004490404315 -445.596504925839 -0.003192012729 -445.596566991933 -0.000062066093 -445.596574034799 -0.000007042866 -445.596787082202 -0.000213047403 -445.596787292720 -0.000000210518 -445.596787391958 -0.000000099239 -445.596787437879 -0.000000045921 -445.596787441088 -0.000000003209 -445.596787441168 -0.000000000080 -445.596787441192 -0.000000000024 -445.596787441178 0.000000000015 -445.596787441 15 4.432141778081e+02 -2.183130902547e+03 7.212569840853e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418808. IVT= 77632 IEndB= 77632 NGot= 939524096 MDV= 893448029 LenX= 893448029 LenY= 893428544 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= 9591 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47349550. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.42D-15 1.11D-09 XBig12= 8.54D+01 1.84D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.42D-15 1.11D-09 XBig12= 5.86D+00 4.23D-01. 87 vectors produced by pass 2 Test12= 4.42D-15 1.11D-09 XBig12= 1.30D-02 1.37D-02. 87 vectors produced by pass 3 Test12= 4.42D-15 1.11D-09 XBig12= 1.54D-06 1.05D-04. 31 vectors produced by pass 4 Test12= 4.42D-15 1.11D-09 XBig12= 6.82D-11 1.46D-06. 3 vectors produced by pass 5 Test12= 4.42D-15 1.11D-09 XBig12= 1.99D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.479 0.551 97.996 0.906 1.757 89.350 156.768 -0.942 142.293 1.679 3.160 148.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1034.800S 2018-03-21T02:42:36.000+01:00 -18.75551 -13.97811 -9.93756 -9.92521 -9.91860 -9.89446 -9.88747 -9.88049 -9.87331 -9.86537 -0.92067 -0.82122 -0.72165 -0.68325 -0.63846 -0.60558 -0.60053 -0.55573 -0.53187 -0.48679 -0.44834 -0.42145 -0.41871 -0.40328 -0.38587 -0.37859 -0.36053 -0.35684 -0.34570 -0.33930 -0.32539 -0.31771 -0.31426 -0.31153 -0.29469 -0.27339 -0.27270 -0.26870 -0.25896 -0.21544 -0.16615 0.03605 0.06808 0.09016 0.09266 0.09588 0.11167 0.12349 0.13040 0.13701 0.13866 0.14272 0.14715 0.15341 0.15984 0.16335 0.17323 0.17798 0.18359 0.18920 0.20022 0.20475 0.20919 0.21360 0.22338 0.22803 0.23113 0.24340 0.25390 0.26622 0.27438 0.29228 0.29884 0.30973 0.31972 0.34105 0.34747 0.35684 0.35845 0.37030 0.37644 0.38017 0.40114 0.41351 0.44601 0.45683 0.46375 0.48432 0.48776 0.53169 0.53610 0.55811 0.62664 0.65610 0.69626 0.72813 0.78184 0.80331 0.81983 0.85900 0.88535 0.89383 0.92183 0.95480 0.96386 0.99089 0.99753 1.00853 1.03926 1.04871 1.06262 1.06547 1.06859 1.09404 1.11363 1.13376 1.13761 1.15855 1.18965 1.19298 1.22212 1.25308 1.27992 1.30979 1.33818 1.41874 1.53978 1.63278 22.47244 22.52254 22.57316 22.61521 22.63873 22.65070 22.67639 22.68976 31.51863 41.47721 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 O N 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 -0.441866 -0.313971 -0.433399 -0.059033 0.005511 -0.716576 -0.734038 -0.721960 -0.363022 -0.330924 0.189689 0.194120 0.217545 0.185237 0.241821 0.204397 0.214253 0.225516 0.224781 0.208142 0.210163 0.197538 0.248320 0.201200 0.193758 0.207958 0.208259 0.203672 0.332910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.108956 -0.072150 -0.049591 0.158511 0.190749 -0.072411 -0.090951 -0.074902 0.038694 0.081007 0.00000 -5.96675381e-01 4.22090838e-01 3.46197932e-01 1.09478516e+02 5.50958253e-01 9.79959708e+01 9.06495553e-01 1.75664319e+00 8.93501335e+01 -20.9699 -9.1541 -4.9073 -0.0004 -0.0003 0.0004 24.4803 56.8116 78.1016 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 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 23.7621 56.5937 78.0210 90.5458 126.8763 172.2857 176.0721 227.0359 240.7042 255.3215 276.0675 294.3729 323.4222 351.2608 357.7787 401.1242 437.1734 480.3554 571.6844 652.3402 769.6041 811.6394 839.4556 865.3408 910.6732 915.0569 954.5097 959.6435 978.8835 1018.7242 1028.8258 1052.0921 1063.6655 1098.3098 1111.3260 1123.3460 1166.4092 1191.0476 1203.3454 1248.7014 1275.7153 1286.7859 1296.4241 1312.4090 1326.8847 1337.5451 1355.7349 1363.6746 1368.4274 1376.3205 1384.0629 1387.3624 1442.2875 1457.6309 1464.5398 1470.3303 1471.6695 1475.5744 1478.5284 1484.9698 1489.5038 1495.9150 2901.1696 2937.7405 2952.5298 2965.5673 2966.8741 2970.7238 2977.8957 2979.4086 2990.7772 3010.0025 3053.4181 3062.3381 3063.3636 3068.9565 3070.7362 3072.5019 3087.1982 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