Gaussian 09 GINC-KIMIK2023 CBGUSER 000037031 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,6,12,5,11,8,10,4,14,9,7,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,15.1/rA:32O1NCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s7s8;s7;s9;s10;s11s12;s1s2;s14;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3834.inp" -scrdir="/scratch/" chk=000037031.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037031 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 15 15 15 14 3 14 25 4 7 16 5 17 18 6 19 20 8 21 22 9 10 9 23 24 11 12 26 13 27 13 28 29 15 30 31 32 1.2282 1.4444 1.386 1.0153 1.5361 1.5148 1.099 1.5283 1.0986 1.0979 1.5252 1.0966 1.0974 1.5261 1.0975 1.0971 1.4086 1.409 1.5088 1.0948 1.0983 1.4076 1.3943 1.0879 1.3939 1.0878 1.3882 1.0859 1.0858 1.5053 1.0935 1.0933 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 14 2 2 2 4 4 7 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 8 8 21 3 3 9 6 6 6 9 9 23 7 7 8 7 7 12 9 9 13 10 10 13 11 11 12 1 1 2 14 14 14 30 30 31 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 25 25 4 7 16 7 16 16 5 17 18 17 18 18 6 19 20 19 20 20 8 21 22 21 22 22 9 10 10 9 23 24 23 24 24 8 11 11 12 26 26 13 27 27 13 28 28 12 29 29 2 15 15 30 31 32 31 32 32 123.2683 118.6658 118.0622 112.7 111.8833 105.7619 113.7288 104.808 107.2088 116.2446 108.1882 109.7 106.8772 109.2333 106.0867 114.7444 110.1509 107.871 109.7829 107.9441 105.9345 113.6676 107.3254 110.1424 107.9919 110.8347 106.543 123.1463 118.0645 118.7853 113.2979 111.5853 107.1914 110.5807 108.817 104.9285 122.5134 119.1681 118.3145 121.2978 120.3606 118.3416 121.1813 120.3564 118.4623 119.7972 120.0459 120.1569 119.7697 120.0646 120.1656 125.7975 121.8428 112.3511 109.7036 109.4994 110.223 109.2314 108.6734 109.49 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 14 25 25 25 3 3 25 25 2 2 2 7 7 7 16 16 16 2 2 4 4 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 10 10 3 3 9 9 6 6 23 23 24 24 7 7 8 8 7 7 26 26 9 9 27 27 10 10 28 28 1 1 1 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 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 3 3 3 3 3 3 14 14 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 7 16 4 7 16 1 15 1 15 5 17 18 5 17 18 5 17 18 9 10 9 10 9 10 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 8 11 8 11 12 26 12 26 7 11 7 11 7 11 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 30 31 32 30 31 32 82.1043 -148.2465 -31.8454 -98.614 31.0351 147.4363 -0.0059 178.9349 -179.2916 -0.3508 53.284 -66.8948 177.8002 -75.4127 164.4085 49.1035 167.8126 47.6339 -67.6711 -69.6395 109.6363 59.4721 -121.2522 174.8388 -5.8855 64.9174 -59.5613 -174.7488 -174.2015 61.3198 -53.8677 -59.8377 175.6837 60.4962 -66.7276 173.9316 58.3296 57.9451 -61.3958 -176.9978 172.979 53.6381 -61.9639 80.5741 -45.0149 -159.3706 -160.4655 73.9455 -40.4102 -44.1119 -169.7009 75.9434 0.1052 179.3625 -179.1656 0.0917 -179.5562 0.3908 -0.2481 179.6989 -62.7498 117.9869 63.3751 -115.8882 178.1254 -1.1379 0.1354 -179.8757 179.424 -0.5871 0.1758 -179.9178 -179.7722 0.1342 -0.211 179.9305 179.7998 -0.0587 0.055 179.9133 -179.8514 0.007 -11.6244 108.2415 -131.2516 169.3869 -70.7472 49.7597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7308 LenP2D= 24759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.92D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00169 0.00581 0.00623 0.00785 0.01128 0.01395 0.01438 0.01564 0.02007 0.02067 0.02070 0.02082 0.02192 0.02194 0.02215 0.02728 0.03056 0.03866 0.04153 0.04474 0.04549 0.04679 0.04807 0.05234 0.05843 0.06182 0.06803 0.06940 0.07299 0.07753 0.08073 0.08555 0.08828 0.08848 0.09656 0.11413 0.12525 0.13615 0.14800 0.15597 0.15965 0.16000 0.16001 0.16014 0.16130 0.16278 0.16600 0.18943 0.20649 0.21865 0.22013 0.22583 0.23532 0.24605 0.25258 0.27202 0.28243 0.29026 0.29116 0.29601 0.30503 0.31412 0.33025 0.33648 0.33823 0.33886 0.33935 0.33943 0.33968 0.34035 0.34122 0.34265 0.34446 0.34713 0.34940 0.35063 0.35173 0.35298 0.36408 0.37411 0.40760 0.41091 0.44198 0.45451 0.45712 0.47005 0.48152 0.49755 0.79510 RFO step: Lambda=-6.82206318D-08. 1 2 3 0.00111663 0.00000158 0.00000000 0.00000158 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.40208 2.81291 2.61508 1.92898 2.94580 2.89251 2.09243 2.91496 2.08987 2.09445 2.92014 2.09613 2.09390 2.93525 2.09455 2.09420 2.70209 2.67918 2.88664 2.09886 2.09034 2.68150 2.66828 2.07263 2.66898 2.07315 2.66701 2.07001 2.07064 2.88670 2.08595 2.08547 2.08640 2.12530 2.06551 2.08788 1.95887 1.92132 1.83896 2.01120 1.83747 1.88429 2.03552 1.85955 1.87527 1.89796 1.91741 1.87106 2.01356 1.90256 1.88544 1.90365 1.89972 1.85217 1.99203 1.89253 1.91912 1.88591 1.90733 1.86216 2.15221 2.05269 2.07829 2.01133 1.87949 1.89806 1.93586 1.88480 1.84715 2.15172 2.06717 2.06428 2.12631 2.07139 2.08548 2.12928 2.07114 2.08275 2.08094 2.09790 2.10434 2.08437 2.09615 2.10267 2.12854 2.13331 2.02132 1.90461 1.90131 1.98459 1.87010 1.89951 1.90036 1.31046 -2.70764 -0.68014 -1.93337 0.33172 2.35922 -0.04150 3.09764 -3.07958 0.05956 0.92793 -1.19434 3.08816 -1.28984 2.87107 0.87039 2.91944 0.79717 -1.20351 -1.23463 1.90563 1.00200 -2.14092 3.04970 -0.09323 1.12999 -1.01816 -3.02347 -3.05125 1.08379 -0.92152 -1.00846 3.12657 1.12126 -1.14859 3.03172 1.00179 0.99899 -1.10389 -3.13382 3.01256 0.90968 -1.12026 1.35260 -0.81817 -2.81218 -2.82402 1.28840 -0.70561 -0.80415 -2.97492 1.31425 -0.00546 -3.14015 3.13748 0.00279 3.13748 -0.00477 -0.00538 3.13555 -1.04096 2.09374 1.10000 -2.04849 3.11665 -0.03183 0.00131 3.13860 -3.13373 0.00356 0.00376 -3.13852 -3.13717 0.00373 -0.00295 3.13830 -3.14021 0.00104 0.00042 -3.14083 -3.14048 0.00146 -1.04678 0.98958 3.11234 2.09727 -2.14955 -0.02680 -0.00004 -0.00002 0.00007 0.00001 0.00000 0.00007 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00007 0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00006 0.00004 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00003 -0.00016 0.00017 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00003 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00012 0.00003 -0.00002 -0.00006 -0.00004 -0.00005 0.00005 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00011 -0.00009 -0.00001 0.00013 -0.00018 0.00012 -0.00005 0.00001 0.00078 0.00098 0.00086 0.00105 0.00124 0.00113 -0.00004 0.00027 -0.00032 0.00000 0.00032 0.00029 0.00031 0.00023 0.00020 0.00022 0.00013 0.00011 0.00012 -0.00038 -0.00044 -0.00029 -0.00035 -0.00017 -0.00023 0.00007 0.00006 0.00003 0.00009 0.00009 0.00005 0.00003 0.00003 0.00000 -0.00017 -0.00018 -0.00016 -0.00016 -0.00018 -0.00015 -0.00014 -0.00016 -0.00013 -0.00009 -0.00012 -0.00007 -0.00007 -0.00009 -0.00004 -0.00008 -0.00011 -0.00006 -0.00004 -0.00007 0.00002 -0.00001 0.00008 0.00009 0.00002 0.00003 0.00033 0.00035 0.00041 0.00043 0.00029 0.00032 -0.00003 -0.00003 -0.00006 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00002 0.00006 0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00263 0.00284 0.00282 0.00232 0.00252 0.00251 -0.00007 -0.00011 0.00016 0.00000 -0.00002 0.00017 0.00002 0.00009 0.00002 0.00002 0.00006 0.00004 0.00001 -0.00004 0.00003 0.00005 0.00001 0.00000 0.00009 0.00007 0.00002 0.00001 0.00005 0.00002 0.00005 0.00003 0.00004 0.00002 0.00002 0.00019 0.00007 -0.00003 0.00002 -0.00011 0.00020 -0.00003 0.00004 0.00004 0.00012 -0.00014 0.00008 -0.00014 -0.00008 -0.00001 0.00002 0.00000 0.00001 0.00006 0.00006 -0.00008 -0.00003 -0.00002 -0.00001 0.00008 0.00007 -0.00002 -0.00003 0.00002 -0.00003 -0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00003 0.00010 -0.00004 -0.00006 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 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0.00002 0.00001 0.00005 0.00002 0.00004 0.00003 0.00005 0.00002 0.00002 0.00025 0.00007 -0.00003 0.00002 -0.00012 0.00023 -0.00003 0.00002 0.00001 -0.00003 0.00004 0.00010 -0.00015 -0.00005 -0.00001 0.00005 0.00001 -0.00003 0.00004 0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00009 0.00011 -0.00001 -0.00006 0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00015 0.00000 0.00008 -0.00010 -0.00010 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00007 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00005 0.00023 -0.00018 -0.00017 0.00011 -0.00022 0.00022 -0.00009 0.00017 0.00159 0.00167 0.00149 0.00251 0.00259 0.00241 0.00044 0.00083 -0.00051 -0.00012 0.00002 0.00006 -0.00001 -0.00005 -0.00001 -0.00008 0.00005 0.00008 0.00002 -0.00010 -0.00027 -0.00003 -0.00020 0.00002 -0.00016 0.00007 0.00011 0.00005 0.00003 0.00007 0.00001 0.00006 0.00010 0.00004 0.00006 -0.00001 0.00006 -0.00001 -0.00009 -0.00001 0.00009 0.00001 0.00008 -0.00026 -0.00023 -0.00023 -0.00020 -0.00017 -0.00017 -0.00024 -0.00021 -0.00021 -0.00008 -0.00025 0.00010 -0.00007 0.00025 0.00014 0.00008 -0.00003 0.00029 0.00046 0.00031 0.00049 0.00016 0.00033 0.00006 0.00007 -0.00010 -0.00010 -0.00007 0.00000 0.00004 0.00011 -0.00005 0.00001 -0.00006 0.00000 0.00005 -0.00001 -0.00002 -0.00008 0.00154 0.00177 0.00192 0.00114 0.00138 0.00153 2.40198 2.81281 2.61525 1.92899 2.94572 2.89272 2.09244 2.91506 2.08990 2.09448 2.92019 2.09617 2.09392 2.93518 2.09458 2.09427 2.70210 2.67919 2.88676 2.09896 2.09036 2.68152 2.66833 2.07265 2.66902 2.07318 2.66707 2.07003 2.07066 2.88696 2.08603 2.08544 2.08642 2.12518 2.06573 2.08785 1.95889 1.92134 1.83893 2.01124 1.83757 1.88414 2.03548 1.85954 1.87533 1.89797 1.91738 1.87109 2.01357 1.90250 1.88542 1.90365 1.89971 1.85226 1.99214 1.89252 1.91906 1.88592 1.90730 1.86213 2.15222 2.05267 2.07829 2.01148 1.87949 1.89814 1.93576 1.88470 1.84712 2.15174 2.06715 2.06427 2.12633 2.07133 2.08552 2.12931 2.07108 2.08279 2.08093 2.09792 2.10434 2.08434 2.09617 2.10268 2.12850 2.13354 2.02114 1.90444 1.90142 1.98437 1.87033 1.89942 1.90053 1.31205 -2.70597 -0.67865 -1.93085 0.33431 2.36163 -0.04106 3.09847 -3.08008 0.05945 0.92795 -1.19429 3.08815 -1.28989 2.87106 0.87031 2.91949 0.79725 -1.20349 -1.23473 1.90536 1.00198 -2.14112 3.04971 -0.09338 1.13007 -1.01805 -3.02342 -3.05121 1.08386 -0.92151 -1.00840 3.12668 1.12130 -1.14852 3.03171 1.00185 0.99898 -1.10398 -3.13384 3.01264 0.90969 -1.12017 1.35234 -0.81839 -2.81241 -2.82421 1.28824 -0.70578 -0.80439 -2.97513 1.31405 -0.00554 -3.14040 3.13758 0.00272 3.13773 -0.00463 -0.00530 3.13552 -1.04067 2.09420 1.10031 -2.04800 3.11681 -0.03150 0.00137 3.13866 -3.13384 0.00346 0.00369 -3.13852 -3.13713 0.00384 -0.00300 3.13831 -3.14027 0.00104 0.00048 -3.14083 -3.14049 0.00138 -1.04524 0.99135 3.11426 2.09842 -2.14817 -0.02526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.006605 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 15 15 15 14 3 14 25 4 7 16 5 17 18 6 19 20 8 21 22 9 10 9 23 24 11 12 26 13 27 13 28 29 15 30 31 32 1.2711 1.4885 1.3838 1.0208 1.5588 1.5306 1.1073 1.5425 1.1059 1.1083 1.5453 1.1092 1.108 1.5533 1.1084 1.1082 1.4299 1.4178 1.5275 1.1107 1.1062 1.419 1.412 1.0968 1.4124 1.0971 1.4113 1.0954 1.0957 1.5276 1.1038 1.1036 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 14 2 2 2 4 4 7 3 3 3 5 5 17 4 4 4 6 6 19 5 5 5 8 8 21 3 3 9 6 6 6 9 9 23 7 7 8 7 7 12 9 9 13 10 10 13 11 11 12 1 1 2 14 14 14 30 30 31 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 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 25 25 4 7 16 7 16 16 5 17 18 17 18 18 6 19 20 19 20 20 8 21 22 21 22 22 9 10 10 9 23 24 23 24 24 8 11 11 12 26 26 13 27 27 13 28 28 12 29 29 2 15 15 30 31 32 31 32 32 121.7706 118.3447 119.6268 112.2349 110.0838 105.3649 115.2334 105.2792 107.9619 116.6269 106.5446 107.4453 108.7453 109.8596 107.2036 115.3685 109.0085 108.0276 109.071 108.8461 106.1216 114.1352 108.4341 109.9576 108.0548 109.2818 106.6937 123.3127 117.6102 119.077 115.2408 107.687 108.751 110.9169 107.991 105.834 123.2843 118.4399 118.2746 121.8288 118.6817 119.4895 121.9988 118.6679 119.3329 119.2293 120.201 120.5697 119.4254 120.1003 120.4743 121.9566 122.2299 115.8133 109.126 108.937 113.7084 107.1491 108.8341 108.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 14 14 14 25 25 25 3 3 25 25 2 2 2 7 7 7 16 16 16 2 2 4 4 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 10 10 3 3 9 9 6 6 23 23 24 24 7 7 8 8 7 7 26 26 9 9 27 27 10 10 28 28 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 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 3 3 3 3 3 3 14 14 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 4 7 16 4 7 16 1 15 1 15 5 17 18 5 17 18 5 17 18 9 10 9 10 9 10 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 8 11 8 11 12 26 12 26 7 11 7 11 7 11 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 30 31 32 30 31 75.0838 -155.1362 -38.9691 -110.7737 19.0063 135.1734 -2.3776 177.4819 -176.4467 3.4127 53.1664 -68.4308 176.9384 -73.9024 164.5004 49.8697 167.2718 45.6746 -68.9562 -70.7392 109.1845 57.4105 -122.6658 174.7348 -5.3414 64.7437 -58.3364 -173.2323 -174.8235 62.0964 -52.7995 -57.7803 179.1395 64.2436 -65.8092 173.7048 57.3981 57.2378 -63.2482 -179.5549 172.6068 52.1208 -64.1859 77.4982 -46.8775 -161.126 -161.8043 73.82 -40.4285 -46.0746 -170.4503 75.3012 -0.313 -179.9175 179.7643 0.1598 179.7645 -0.2732 -0.3084 179.6539 -59.6425 119.9626 63.0252 -117.3697 178.5712 -1.8237 0.0749 179.8284 -179.5497 0.2039 0.2154 -179.8241 -179.7466 0.2139 -0.1691 179.8113 -179.921 0.0594 0.0243 -179.956 -179.9361 0.0836 -59.976 56.6988 178.3238 120.165 -123.1602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,13,6,12,5,11,8,10,4,14,9,7,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,15.1/rA:32O1NCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s7s8;s7;s9;s10;s11s12;s1s2;s14;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328258 0.000000 2.904451 1.444430 0.000000 3.462787 2.481610 1.536082 0.000000 4.367781 3.023165 2.602165 1.528251 0.000000 5.537868 3.707845 3.209077 2.571617 1.525233 0.000000 4.270491 2.451948 1.514807 2.554777 3.287101 3.175735 0.000000 5.491697 3.283055 3.047853 3.172043 2.554253 1.526125 2.558407 0.000000 5.320679 3.171564 2.571404 3.179883 3.273984 2.535182 1.408586 1.508844 0.000000 4.840696 3.440864 2.507651 3.626881 4.601232 4.481550 1.409024 3.832085 2.425051 0.000000 6.575782 4.449224 3.844517 4.493145 4.579245 3.586021 2.428624 2.504553 1.407625 2.773117 0.000000 6.194996 4.646338 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AuxInfo=1/0/N:15,13,6,12,5,11,8,10,4,14,9,7,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,15.1/rA:32O1NCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s7s8;s7;s9;s10;s11s12;s1s2;s14;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322241 0.000000 2.846917 1.488526 0.000000 3.262318 2.530180 1.558849 0.000000 4.148036 3.072027 2.639084 1.542530 0.000000 5.392187 3.772680 3.264937 2.609545 1.545269 0.000000 4.275878 2.474547 1.530650 2.609077 3.344469 3.248617 0.000000 5.449157 3.354297 3.108845 3.225760 2.600645 1.553269 2.602946 0.000000 5.310858 3.205106 2.606052 3.237982 3.331647 2.601842 1.429884 1.527545 0.000000 4.912874 3.459905 2.522781 3.689775 4.668718 4.567500 1.417763 3.882717 2.454595 0.000000 6.601085 4.484234 3.881476 4.562549 4.653946 3.671632 2.447583 2.529916 1.418990 2.794687 0.000000 6.296405 4.683482 3.844537 4.903923 5.692761 5.255437 2.472911 4.383745 2.857773 1.411994 2.438271 0.000000 7.031811 5.102183 4.377589 5.260385 5.685270 4.886524 2.848988 3.850312 2.476343 2.435514 1.412362 1.411322 0.000000 1.271124 1.383840 2.509952 3.235987 3.834797 4.854921 3.747337 4.637379 4.585295 4.541457 5.858099 5.834911 6.399006 0.000000 2.453647 2.467689 3.872221 4.608978 4.882003 5.774523 4.883436 5.372260 5.495876 5.670960 6.681997 6.835257 7.281054 1.527578 0.000000 2.552950 2.077302 1.107268 2.136765 3.518144 4.280038 2.148081 4.183808 3.479340 2.539580 4.592660 3.950739 4.795023 2.621760 4.079169 0.000000 2.663987 2.808466 2.152875 1.105909 2.167684 3.537273 3.500292 4.229537 4.284375 4.432437 5.621717 5.744080 6.246386 3.016249 4.415008 2.317755 0.000000 4.114350 3.456884 2.166645 1.108337 2.183894 2.854161 2.760084 3.594134 3.378838 3.590663 4.507262 4.680313 5.063639 4.220354 5.647843 2.492574 1.782274 0.000000 3.794678 2.733296 2.877538 2.173558 1.109222 2.176770 3.742659 2.822388 3.723271 5.112473 5.089300 6.181848 6.170852 3.300895 4.088661 3.777177 2.504525 3.093964 0.000000 4.695219 4.042216 3.556078 2.159878 1.108046 2.172974 4.329282 3.535552 4.322807 5.580622 5.574068 6.599483 6.595349 4.596719 5.635552 4.277497 2.427753 2.521653 1.772204 0.000000 6.140373 4.578282 4.280681 3.535281 2.167851 1.108390 4.305051 2.169868 3.504180 5.634273 4.421232 6.246682 5.731116 5.558958 6.300396 5.311273 4.322444 3.821168 2.512312 2.435234 0.000000 5.969781 4.458526 3.609684 2.853478 2.187464 1.108205 3.374173 2.185769 2.757892 4.494587 3.579487 5.046341 4.660588 5.576344 6.645786 4.489438 3.827315 2.650287 3.097354 2.537405 1.778295 0.000000 4.999328 2.858641 3.128902 3.414377 2.726094 2.166679 2.952560 1.110669 2.185954 4.271581 3.251252 4.909793 4.496400 4.026823 4.515113 4.216534 4.248208 4.072406 2.491767 3.720453 2.569154 3.080504 0.000000 6.528783 4.382710 4.185915 4.280185 3.512304 2.177352 3.477537 1.106159 2.144941 4.597942 2.549308 4.806161 3.961576 5.660754 6.260391 5.240919 5.294173 4.541722 3.714031 4.308734 2.366508 2.609602 1.768506 0.000000 3.228102 1.020774 2.168060 3.221473 3.417358 3.761274 2.583687 2.978649 2.929899 3.606149 4.094248 4.615703 4.815753 2.086532 2.600640 2.906019 3.683125 4.103879 2.972573 4.468154 4.465287 4.542828 2.287609 3.870875 0.000000 4.553064 3.606541 2.682660 3.877809 5.108162 5.292340 2.169239 4.767289 3.443402 1.096786 3.891461 2.172869 3.428577 4.412460 5.608896 2.225589 4.381529 3.773948 5.518987 5.951114 6.385680 5.231090 5.049027 5.580013 3.969326 0.000000 7.448884 5.251894 4.770320 5.283631 5.087183 3.854321 3.438771 2.696185 2.170415 3.891750 1.097064 3.429786 2.171731 6.631369 7.337567 5.578007 6.369567 5.243828 5.485113 5.942614 4.362634 3.765732 3.440318 2.241660 4.745458 4.988525 0.000000 6.945244 5.537823 4.702157 5.788640 6.697245 6.318750 3.460644 5.479113 3.953127 2.179385 3.436738 1.095402 2.182715 6.577926 7.568457 4.604345 6.545240 5.494755 7.198719 7.573203 7.320912 6.052522 5.986312 5.877675 5.519256 2.502942 4.341481 0.000000 8.110592 6.165104 5.473273 6.324181 6.686526 5.765560 3.944661 4.708809 3.463109 3.434315 2.178913 2.181974 1.095733 7.458421 8.279987 5.866248 7.322605 6.072511 7.182731 7.567316 6.523759 5.471633 5.375248 4.616313 5.818147 4.341233 2.499337 2.524131 0.000000 2.777038 3.186605 4.515739 4.932011 5.006517 6.027684 5.657533 5.835817 6.186240 6.564667 7.444290 7.767079 8.156840 2.157987 1.103838 4.768189 4.589765 6.014450 4.091688 5.592960 6.410479 6.954113 4.940045 6.705441 3.374327 6.515488 8.033974 8.543996 9.171929 0.000000 2.754187 3.202463 4.505541 5.388349 5.852888 6.757799 5.471207 6.288282 6.225728 6.033578 7.329296 7.176991 7.761432 2.155360 1.103583 4.480907 5.120874 6.363187 5.129133 6.603651 7.345779 7.573124 5.468561 7.178255 3.373828 5.814371 8.050152 7.785367 8.732087 1.776157 0.000000 3.372025 2.584954 4.072316 4.917914 4.986894 5.610218 4.793025 4.970917 5.165940 5.628016 6.244652 6.640235 6.912075 2.215569 1.104075 4.481445 4.953136 5.950332 4.151412 5.843591 6.065314 6.540484 4.010504 5.730187 2.267708 5.744678 6.794005 7.417425 7.850430 1.795638 1.795975 0.000000 0.8876402 0.4262378 0.3518880 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 7750 NPrTT= 39147 LenC2= 7292 LenP2D= 24613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.17D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.379535480379 -634.396953439577 -0.017417959198 -634.603666304399 -0.206712864822 -633.875206127295 0.728460177104 -634.648369299307 -0.773163172012 -634.720543321855 -0.072174022548 -634.721827835058 -0.001284513203 -634.721918242352 -0.000090407294 -634.721938916564 -0.000020674212 -634.721940798319 -0.000001881755 -634.721947454294 -0.000006655975 -634.721947753269 -0.000000298975 -634.721947646902 0.000000106367 -634.721947841601 -0.000000194699 -634.721947853247 -0.000000011646 -634.721947853409 -0.000000000162 -634.721947853448 -0.000000000039 -634.721947853462 -0.000000000014 -634.721947853 18 6.323266238925e+02 -3.475912744780e+03 1.209331079539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.85797078e-01 6.77803227e-01 1.02574290e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015154650 -0.012566229 -0.052079726 -0.008969862 -0.001471528 0.007863152 0.007460515 -0.003130730 -0.017320218 -0.007059336 0.008373751 -0.003297708 0.001559874 0.002832947 -0.005798756 -0.009016527 0.007583055 0.003591521 -0.002528680 -0.007946131 -0.003133478 0.012939847 0.001625898 0.001197700 0.003386273 0.004325649 0.008987555 -0.005455768 -0.000923324 -0.003189257 0.000685313 0.004039245 0.002334712 0.002307276 -0.012286761 -0.006912303 0.013279531 0.000784089 0.005097092 0.017420951 0.011752325 0.040495043 -0.006003014 0.001019502 0.006396795 -0.001637809 -0.004778945 -0.002916884 -0.005219903 -0.003729767 -0.002568737 0.005532232 -0.001670476 -0.003733252 -0.004981594 -0.001348670 0.005695380 -0.003378181 0.004941829 -0.004446810 0.000776411 0.007338906 0.002632385 0.005530143 -0.001257894 -0.003442066 -0.009861003 0.001525967 0.003514733 0.004841744 -0.000328397 0.004196810 0.001006605 0.000500305 0.003736657 -0.005526098 -0.002086616 -0.003074402 0.000740716 0.005485463 0.003704196 0.002640713 -0.005731391 -0.002492305 0.006675801 -0.001169955 0.001742122 -0.003490765 -0.001620223 -0.000548867 0.001249988 -0.004894934 0.006717800 0.000249259 0.004813041 0.007051115 0.052079726 0.009006728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.732902974759 -634.732997732924 -0.000094758165 -634.732995195462 0.000002537462 -634.732968311593 0.000026883869 -634.732968359384 -0.000000047791 -634.732968465668 -0.000000106284 -634.732968809093 -0.000000343425 -634.732968894307 -0.000000085214 -634.732968895886 -0.000000001579 -634.732968896062 -0.000000000175 -634.732968896095 -0.000000000033 -634.732968896073 0.000000000022 -634.732968896 12 6.314257412746e+02 -3.452068366958e+03 1.198023999298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85922 0.97095 0.86291 1.23758 1.05278 1.08909 0.41454 0.39336 0.26641 1.15922 0.83108 0.82808 0.71615 0.97437 1.15574 0.96570 0.12814 0.49248 0.16356 1.17435 0.81397 0.72539 0.68730 0.83713 0.93872 0.81950 0.03788 0.13071 0.03862 1.17429 0.81418 0.72413 0.64039 0.93778 0.84124 0.88093 0.20346 0.03240 0.17971 1.17430 0.81425 0.72417 0.62455 0.87305 0.88027 0.90218 0.12290 0.12227 0.14380 1.17431 0.81424 0.72486 0.62452 0.88204 0.88440 0.88357 0.11057 0.14990 0.13025 1.17438 0.81383 0.74955 0.44607 0.88615 0.88626 0.81599 -0.12715 -0.08163 0.10723 1.17426 0.81413 0.72081 0.68493 0.92246 0.86397 0.88633 0.22312 0.12989 0.16433 1.17441 0.81383 0.75395 0.42018 0.90224 0.86727 0.80513 -0.12066 -0.03894 0.07332 1.17440 0.81399 0.75380 0.55918 0.91248 0.88623 0.81226 0.11877 0.17101 0.24411 1.17440 0.81401 0.75278 0.55337 0.90522 0.89075 0.81572 0.10485 0.17472 0.25058 1.17441 0.81414 0.75410 0.53162 0.90484 0.89536 0.80771 0.03501 0.15353 0.17450 1.17442 0.81414 0.75531 0.53165 0.92299 0.87763 0.80380 0.15230 0.04146 0.16547 1.17458 0.81423 0.79470 0.22965 0.84384 0.73419 0.89322 0.08054 0.15794 0.03459 1.17420 0.81432 0.72655 0.71171 0.92228 0.93692 0.87568 0.21549 0.24357 0.15714 0.51324 0.23004 0.51145 0.24018 0.51239 0.28074 0.51283 0.28759 0.51429 0.27977 0.51506 0.28302 0.51294 0.27729 0.51339 0.29297 0.51581 0.27019 0.49597 0.19304 0.51656 0.24279 0.51707 0.25011 0.51588 0.25379 0.51595 0.25499 0.50434 0.24448 0.50416 0.24255 0.51091 0.27988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.279346 -0.414510 -0.203578 -0.428508 -0.381731 -0.378672 0.329327 -0.584236 0.349274 -0.446232 -0.436387 -0.245226 -0.239158 0.242520 -0.777866 0.256719 0.248362 0.206863 0.199578 0.205939 0.201922 0.209766 0.193640 0.214004 0.310985 0.240652 0.232821 0.230336 0.229060 0.251176 0.253288 0.209215 0.00000 9.94864320e-01 4.53719136e-01 1.10025539e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5287 1.1532 2.7966 3.9427 -96.2307 -86.4414 -88.1331 -4.3699 -8.2296 0.2042 -5.9623 3.8270 2.1353 -4.3699 -8.2296 0.2042 69.7203 -21.2812 -3.8496 11.9792 -1.3551 43.2081 -1.8922 -3.5083 -6.2126 17.2545 -2811.0251 -1212.6495 -561.6967 -79.8323 -74.9504 -1.8974 27.0792 7.7164 8.0483 -650.2765 -572.2653 -293.8733 -19.9666 -14.2017 11.1677 0 -634.7329689 2.868E-9 3.083E-5 -4.4328237,2.8452832,1.5875405,-3.2489175,-6.1185069,0.1517989 C01 [X(C13H17N1O1)] 0.9948643 0.4537191 1.1002554 @ 0.000027867 0.000030294 0.000022496 0.000107802 0.000021095 0.000006727 -0.000121023 0.000046902 -0.000010521 -0.000003161 -0.000022195 -0.000016270 0.000000228 0.000031228 0.000003316 -0.000019470 -0.000018749 0.000050509 0.000054864 -0.000029359 0.000000153 0.000015391 0.000057575 -0.000031017 0.000009017 -0.000008736 0.000012179 -0.000011856 0.000017270 -0.000011622 -0.000009361 -0.000005804 -0.000004784 0.000005724 -0.000019781 -0.000010631 0.000024205 0.000005631 -0.000000454 -0.000063877 -0.000085952 -0.000118974 -0.000037648 -0.000056605 0.000083185 0.000011793 -0.000013284 -0.000007532 -0.000012514 0.000001499 0.000005959 0.000012036 0.000007259 0.000000126 -0.000009818 -0.000012478 0.000021804 0.000000830 0.000007461 -0.000002191 -0.000003936 0.000012590 0.000012958 0.000015060 0.000005671 -0.000012097 -0.000025542 -0.000013130 0.000017838 0.000014802 -0.000009739 0.000009773 -0.000008198 -0.000002328 0.000014844 -0.000012091 0.000001885 -0.000011515 -0.000000110 0.000012715 0.000007881 0.000007789 -0.000003797 -0.000016026 0.000010795 -0.000001674 -0.000004340 -0.000012223 0.000033239 0.000000163 0.000015924 -0.000001886 -0.000011378 0.000016700 0.000013185 -0.000000560 186.14519999999993 AuxInfo=1/0/N:15,13,6,12,5,11,8,10,4,14,9,7,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,15.1/rA:32O1NCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s7s8;s7;s9;s10;s11s12;s1s2;s14;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000037031 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,6,12,5,11,8,10,4,14,9,7,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,15.1/rA:32O1NCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s7s8;s7;s9;s10;s11s12;s1s2;s14;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4651.inp" -scrdir="/scratch/" chk=000037031-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 000037031 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000035 0.013057 0.003372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.769364e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.8856361646 184 428 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,13,6,12,5,11,8,10,4,14,9,7,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,15.1/rA:32O1NCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s7s8;s7;s9;s10;s11s12;s1s2;s14;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322240 0.000000 2.846917 1.488526 0.000000 3.262318 2.530180 1.558849 0.000000 4.148036 3.072027 2.639084 1.542530 0.000000 5.392187 3.772680 3.264937 2.609546 1.545269 0.000000 4.275879 2.474548 1.530650 2.609078 3.344470 3.248617 0.000000 5.449156 3.354296 3.108844 3.225760 2.600645 1.553269 2.602946 0.000000 5.310858 3.205106 2.606052 3.237982 3.331647 2.601841 1.429884 1.527545 0.000000 4.912874 3.459906 2.522781 3.689775 4.668718 4.567501 1.417763 3.882717 2.454595 0.000000 6.601085 4.484234 3.881476 4.562550 4.653946 3.671632 2.447583 2.529917 1.418991 2.794687 0.000000 6.296406 4.683482 3.844537 4.903924 5.692762 5.255438 2.472911 4.383745 2.857773 1.411994 2.438272 0.000000 7.031812 5.102184 4.377589 5.260386 5.685271 4.886524 2.848988 3.850313 2.476344 2.435514 1.412362 1.411321 0.000000 1.271123 1.383841 2.509953 3.235987 3.834797 4.854922 3.747337 4.637380 4.585295 4.541458 5.858100 5.834911 6.399007 0.000000 2.453647 2.467689 3.872221 4.608978 4.882003 5.774524 4.883436 5.372260 5.495876 5.670960 6.681997 6.835257 7.281054 1.527578 0.000000 2.552950 2.077302 1.107268 2.136765 3.518144 4.280038 2.148082 4.183807 3.479340 2.539580 4.592660 3.950739 4.795023 2.621760 4.079169 0.000000 2.663986 2.808465 2.152875 1.105909 2.167684 3.537273 3.500293 4.229537 4.284375 4.432437 5.621717 5.744080 6.246387 3.016249 4.415008 2.317755 0.000000 4.114350 3.456884 2.166645 1.108337 2.183894 2.854160 2.760085 3.594134 3.378837 3.590663 4.507262 4.680314 5.063639 4.220354 5.647843 2.492573 1.782274 0.000000 3.794678 2.733296 2.877538 2.173558 1.109222 2.176770 3.742659 2.822387 3.723271 5.112473 5.089300 6.181848 6.170852 3.300896 4.088661 3.777177 2.504524 3.093964 0.000000 4.695219 4.042216 3.556078 2.159877 1.108045 2.172973 4.329282 3.535551 4.322807 5.580622 5.574068 6.599483 6.595349 4.596720 5.635553 4.277497 2.427753 2.521652 1.772204 0.000000 6.140372 4.578281 4.280680 3.535280 2.167851 1.108389 4.305051 2.169868 3.504180 5.634272 4.421232 6.246681 5.731116 5.558958 6.300396 5.311272 4.322443 3.821167 2.512311 2.435233 0.000000 5.969781 4.458526 3.609684 2.853478 2.187464 1.108205 3.374173 2.185769 2.757892 4.494586 3.579487 5.046341 4.660588 5.576345 6.645786 4.489437 3.827315 2.650287 3.097354 2.537405 1.778294 0.000000 4.999328 2.858641 3.128902 3.414378 2.726095 2.166680 2.952560 1.110669 2.185954 4.271581 3.251252 4.909793 4.496401 4.026825 4.515113 4.216534 4.248208 4.072406 2.491767 3.720454 2.569154 3.080504 0.000000 6.528783 4.382710 4.185914 4.280185 3.512303 2.177352 3.477537 1.106160 2.144941 4.597942 2.549307 4.806161 3.961576 5.660755 6.260390 5.240919 5.294173 4.541721 3.714030 4.308734 2.366508 2.609601 1.768505 0.000000 3.228102 1.020774 2.168060 3.221474 3.417358 3.761274 2.583687 2.978648 2.929899 3.606149 4.094248 4.615703 4.815753 2.086533 2.600640 2.906020 3.683125 4.103879 2.972573 4.468154 4.465286 4.542828 2.287609 3.870875 0.000000 4.553064 3.606541 2.682660 3.877809 5.108163 5.292341 2.169239 4.767289 3.443402 1.096787 3.891462 2.172870 3.428578 4.412460 5.608896 2.225589 4.381529 3.773949 5.518987 5.951114 6.385680 5.231090 5.049027 5.580013 3.969326 0.000000 7.448884 5.251894 4.770320 5.283631 5.087184 3.854321 3.438770 2.696185 2.170415 3.891750 1.097063 3.429785 2.171731 6.631370 7.337567 5.578007 6.369567 5.243828 5.485113 5.942614 4.362634 3.765732 3.440318 2.241661 4.745458 4.988525 0.000000 6.945245 5.537824 4.702158 5.788641 6.697246 6.318750 3.460644 5.479113 3.953128 2.179385 3.436739 1.095402 2.182715 6.577927 7.568457 4.604345 6.545240 5.494756 7.198719 7.573203 7.320912 6.052522 5.986313 5.877676 5.519257 2.502943 4.341481 0.000000 8.110592 6.165104 5.473273 6.324182 6.686526 5.765560 3.944660 4.708810 3.463109 3.434315 2.178913 2.181974 1.095733 7.458421 8.279987 5.866248 7.322605 6.072511 7.182730 7.567316 6.523759 5.471632 5.375248 4.616313 5.818147 4.341233 2.499337 2.524131 0.000000 2.777038 3.186605 4.515738 4.932010 5.006517 6.027683 5.657533 5.835816 6.186240 6.564667 7.444290 7.767079 8.156840 2.157987 1.103839 4.768189 4.589764 6.014449 4.091688 5.592960 6.410478 6.954112 4.940045 6.705441 3.374327 6.515489 8.033974 8.543996 9.171929 0.000000 2.754186 3.202462 4.505540 5.388349 5.852888 6.757799 5.471207 6.288281 6.225728 6.033578 7.329295 7.176990 7.761431 2.155359 1.103582 4.480907 5.120874 6.363186 5.129133 6.603651 7.345778 7.573124 5.468561 7.178255 3.373828 5.814371 8.050152 7.785367 8.732087 1.776157 0.000000 3.372025 2.584955 4.072317 4.917915 4.986895 5.610219 4.793025 4.970917 5.165940 5.628016 6.244652 6.640236 6.912075 2.215570 1.104075 4.481445 4.953136 5.950332 4.151412 5.843592 6.065314 6.540485 4.010504 5.730188 2.267709 5.744679 6.794005 7.417426 7.850430 1.795639 1.795975 0.000000 C13H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,13,6,12,5,11,8,10,4,14,9,7,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,15.1/rA:32O1NCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s3;s6;s7s8;s7;s9;s10;s11s12;s1s2;s14;s3;s4;s4;s5;s5;s6;s6;s8;s8;s2;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8876402 0.4262378 0.3518880 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= 7750 NPrTT= 39147 LenC2= 7292 LenP2D= 24613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.17D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.407370932382 -634.365150783203 0.042220149180 -634.591785410124 -0.226634626921 -634.554603425439 0.037181984685 -634.700735993762 -0.146132568323 -634.731896277177 -0.031160283414 -634.732540995911 -0.000644718735 -634.732957478657 -0.000416482746 -634.732991662505 -0.000034183848 -634.732993155411 -0.000001492906 -634.732972952752 0.000020202659 -634.732973376738 -0.000000423985 -634.732973238965 0.000000137773 -634.732973431517 -0.000000192552 -634.732973447429 -0.000000015912 -634.732973447816 -0.000000000387 -634.732973447843 -0.000000000026 -634.732973447873 -0.000000000030 -634.732973448 18 6.314257516330e+02 -3.452068433874e+03 1.198024072629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023811. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 2.62D+02 6.72D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 5.38D+01 1.31D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 2.28D-01 4.08D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 4.18D-05 5.60D-04. 51 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 6.82D-09 7.45D-06. 4 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 5.30D-13 8.96D-08. 3 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 5.19D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 442 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.598 -8.282 139.183 8.967 13.719 116.226 298.667 -11.765 239.322 37.992 47.802 216.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1950S Thu May 4 17:14:11 2017 -18.72200 -14.02237 -9.99470 -9.94101 -9.91881 -9.91656 -9.90937 -9.90809 -9.90720 -9.90682 -9.90460 -9.89974 -9.89517 -9.88953 -9.88729 -0.93583 -0.84027 -0.78374 -0.73235 -0.70861 -0.68563 -0.66938 -0.65349 -0.60287 -0.57962 -0.55092 -0.53125 -0.51351 -0.50152 -0.46580 -0.43548 -0.43269 -0.41069 -0.40443 -0.39944 -0.39603 -0.38342 -0.37433 -0.36513 -0.35831 -0.35557 -0.34166 -0.33459 -0.32859 -0.32258 -0.30586 -0.29744 -0.29419 -0.28189 -0.28112 -0.27162 -0.22782 -0.21966 -0.21047 -0.19336 -0.04514 -0.04025 -0.01390 0.04873 0.08255 0.09388 0.09816 0.09950 0.11135 0.11511 0.12437 0.12603 0.13093 0.13621 0.14135 0.14487 0.15026 0.15242 0.16283 0.17101 0.17395 0.17798 0.18890 0.18939 0.20438 0.20446 0.21549 0.22453 0.22949 0.24092 0.24988 0.25315 0.25882 0.27172 0.27331 0.28240 0.28682 0.29562 0.30348 0.32234 0.32978 0.33856 0.33979 0.35421 0.35660 0.36251 0.36744 0.36902 0.37908 0.38432 0.38815 0.39762 0.40918 0.41401 0.42561 0.42890 0.43343 0.44059 0.46240 0.49123 0.50386 0.50735 0.51713 0.51913 0.52585 0.53983 0.55717 0.56779 0.59598 0.61395 0.62167 0.63183 0.65021 0.65896 0.67425 0.68542 0.72803 0.76464 0.78646 0.80727 0.81920 0.82751 0.85007 0.89334 0.90133 0.91875 0.95039 0.95386 0.96751 0.97797 0.98701 1.01960 1.03739 1.06091 1.07214 1.09016 1.10299 1.11553 1.12636 1.13631 1.15832 1.17582 1.17940 1.20938 1.21481 1.23319 1.29786 1.32140 1.33611 1.38783 1.43150 1.47203 1.54070 1.68858 22.32745 22.41275 22.51329 22.55967 22.57730 22.61126 22.62506 22.65651 22.67408 22.68945 22.69757 22.70568 22.79486 31.49868 41.56321 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.279356 -0.414526 -0.203568 -0.428523 -0.381796 -0.378593 0.329372 -0.584337 0.349263 -0.446219 -0.436383 -0.245231 -0.239175 0.242561 -0.777857 0.256713 0.248371 0.206869 0.199597 0.205945 0.201913 0.209761 0.193672 0.214018 0.310984 0.240645 0.232816 0.230333 0.229066 0.251169 0.253285 0.209212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.279356 -0.103542 0.053146 0.026717 0.023745 0.033082 0.329372 -0.176647 0.349263 -0.205574 -0.203567 -0.014897 -0.010110 0.242561 -0.064192 0.00000 9.85428008e-01 4.25083154e-01 1.12005511e+00 1.76598199e+02 -8.28202206e+00 1.39182918e+02 8.96653308e+00 1.37188534e+01 1.16225654e+02 -6.4304 -0.0007 -0.0004 0.0003 9.7881 16.7815 30.5439 61.4268 74.4854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2122 61.4205 74.4800 78.2843 107.9074 141.5431 185.5011 222.3354 262.8883 289.4414 307.3872 336.8949 367.6529 392.2824 440.1013 477.6117 504.4690 529.6371 548.5494 573.1188 596.5027 627.3794 662.6163 703.1974 755.4794 765.9616 787.7254 807.7801 856.4460 875.5559 891.3437 911.8551 946.7359 955.4750 965.4793 977.7126 990.7915 1018.7953 1039.6565 1041.1657 1067.2789 1092.6856 1107.7205 1129.2405 1146.9435 1175.3851 1183.0626 1210.0548 1219.0495 1244.0796 1246.8822 1263.5608 1284.1721 1315.3502 1329.5894 1345.3407 1351.6364 1362.4286 1373.9258 1382.7799 1385.2214 1436.7829 1449.5753 1456.3700 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