Gaussian 09 GINC-KIMIK2034 CBGUSER 000271556 EM64L-G09RevD.01 15-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 230.15469999999988 0 1 AuxInfo=1/0/N:18,12,13,17,15,11,10,9,8,14,5,6,7,16,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOO1NC3C3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s4;s1s10;s11s14;s2s3s9;s1;s17;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24762.inp" -scrdir="/scratch/" chk=000271556.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 000271556 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 16 16 16 14 12 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 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 17 17 17 18 18 18 14 17 16 35 16 7 8 13 6 8 9 7 10 11 12 16 19 20 14 21 15 22 23 24 25 26 27 28 15 29 18 30 31 32 33 34 1.3771 1.4632 1.3771 0.9932 1.2101 1.4152 1.4007 1.4665 1.4363 1.404 1.4809 1.4371 1.4094 1.4094 1.477 1.5053 1.1153 1.1143 1.3865 1.082 1.3784 1.0867 1.0998 1.1116 1.0971 1.1045 1.1059 1.1044 1.4305 1.0876 1.5164 1.1036 1.1033 1.0953 1.099 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 14 16 7 7 8 6 6 8 5 5 7 4 4 6 4 4 5 5 5 5 16 16 19 6 6 14 7 7 15 8 8 8 23 23 24 4 4 4 26 26 27 1 1 10 11 11 14 2 2 3 1 1 1 18 18 30 17 17 17 32 32 33 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 35 8 13 13 8 9 9 7 10 10 6 11 11 5 12 12 16 19 20 19 20 20 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 15 15 14 29 29 3 9 9 18 30 31 30 31 31 32 33 34 33 34 34 117.9653 112.9409 108.9111 124.8743 126.1612 107.8557 125.7179 126.4185 107.162 133.1431 119.6949 107.2475 130.8769 121.8754 108.81 123.1481 128.0414 110.5963 110.3638 110.7211 110.2315 108.7301 106.092 117.1898 119.6441 123.1632 118.0131 120.7958 121.1909 111.5516 110.2412 113.6611 107.0213 107.9482 106.0613 110.9027 110.9745 110.7386 108.5073 107.5653 108.0289 125.5064 111.2323 123.2613 119.9651 121.9186 118.116 119.346 110.2312 130.3985 103.1883 108.4383 108.3669 112.8567 112.856 110.6935 111.4315 111.1869 111.1644 108.2132 108.1868 106.4598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 35 35 8 8 13 13 7 7 13 13 7 7 7 8 8 8 8 8 9 9 6 6 9 9 6 6 6 8 8 8 5 5 10 10 5 5 7 7 4 4 6 6 4 4 4 5 5 5 5 5 19 19 20 20 6 6 21 21 7 7 22 22 1 1 10 10 1 1 1 30 30 30 31 31 31 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 14 14 17 17 17 16 16 7 7 7 7 8 8 8 8 13 13 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 15 18 30 31 3 9 6 11 6 11 5 12 5 12 26 27 28 26 27 28 7 10 7 10 4 12 4 12 16 19 20 16 19 20 4 11 4 11 14 21 14 21 15 22 15 22 23 24 25 23 24 25 2 3 2 3 2 3 1 15 1 15 14 29 14 29 11 29 11 29 32 33 34 32 33 34 32 33 34 -1.2613 178.782 -179.1704 -59.2587 60.9517 -2.8966 178.7126 0.7452 -179.4298 178.2223 -1.9528 -1.1864 178.5871 -178.6226 1.1508 141.0999 -98.2157 21.7563 -41.8568 78.8277 -161.2003 -0.6783 179.2646 178.355 -1.7021 1.1496 -178.6096 -177.8751 2.3658 110.0589 -12.1863 -129.349 -71.0845 166.6703 49.5076 -0.0372 -179.8813 -179.9892 0.1667 179.9741 -0.6317 -0.0888 179.3055 -179.8575 0.2891 -0.0544 -179.9078 96.3067 -144.9372 -26.0223 -83.9656 34.7905 153.7054 -113.715 68.1268 8.6076 -169.5505 124.5132 -53.6449 179.9546 -0.0937 0.5835 -179.4648 -0.1258 -179.9402 179.727 -0.0874 -179.8339 -0.0125 0.2083 -179.9703 -179.9083 -59.0937 59.3263 63.264 -175.9215 -57.5015 -63.1654 57.6491 176.0691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9036 LenP2D= 29347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.09D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00151 0.00207 0.00240 0.00548 0.00896 0.01223 0.01431 0.01587 0.01715 0.01750 0.01911 0.01982 0.01998 0.02028 0.02053 0.02146 0.02154 0.02211 0.02414 0.03082 0.04271 0.05411 0.05474 0.05732 0.05757 0.05881 0.06568 0.07192 0.07269 0.07352 0.07395 0.09769 0.10985 0.13058 0.13553 0.14582 0.15819 0.15938 0.15959 0.15998 0.16000 0.16009 0.16024 0.16059 0.16087 0.16095 0.16225 0.16371 0.19351 0.22354 0.22444 0.23377 0.23643 0.23778 0.24684 0.24925 0.25080 0.25133 0.25361 0.26317 0.27460 0.29273 0.30819 0.32037 0.32131 0.32352 0.32544 0.33048 0.33201 0.33230 0.33304 0.33604 0.33733 0.33789 0.33949 0.34116 0.34254 0.34532 0.35132 0.35230 0.35641 0.35751 0.36118 0.36242 0.36413 0.38098 0.40270 0.41516 0.41927 0.43712 0.44378 0.45988 0.46662 0.47202 0.48481 0.49408 0.51815 0.93164 RFO step: Lambda=-2.70870488D-08. 1 2 0.00055901 0.00000020 0.00000018 0.00000003 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 R34 R35 R36 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 A61 A62 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 2.66723 2.78193 2.65487 1.88257 2.36451 2.65507 2.66438 2.76353 2.73774 2.65422 2.86182 2.71114 2.68570 2.66956 2.83845 2.87758 2.08369 2.08524 2.66640 2.06630 2.65615 2.06959 2.09274 2.08116 2.09229 2.07951 2.09000 2.09141 2.69951 2.06756 2.88521 2.09817 2.09852 2.08886 2.08530 2.08533 2.04891 1.90498 1.90014 2.16641 2.21655 1.87736 2.19968 2.20608 1.86560 2.32565 2.09194 1.88317 2.27387 2.12614 1.89835 2.12998 2.25476 1.93407 1.92222 1.93843 1.90414 1.87286 1.89078 2.06042 2.09600 2.12652 2.05738 2.12800 2.09781 1.96180 1.91880 1.95289 1.88814 1.87949 1.85860 1.91764 1.93223 1.94111 1.88810 1.89066 1.89275 2.16982 1.99243 2.12092 2.10950 2.11544 2.05824 2.12789 1.94588 2.20905 1.86584 1.91204 1.91178 1.94236 1.94153 1.89015 1.92366 1.93051 1.93035 1.89446 1.89427 1.88959 0.00017 3.13711 -3.14106 -1.03436 1.03656 -0.04763 3.06682 -0.00573 3.13701 -3.13444 0.00831 -0.00495 3.12347 3.12328 -0.03148 -3.06601 -0.98161 1.12395 0.09086 2.17526 -2.00237 -0.01678 3.12528 3.13697 -0.00416 0.01351 -3.11367 -3.14030 0.01570 1.61456 -0.49400 -2.58866 -1.51263 2.66199 0.56734 0.01381 -3.12882 -3.12818 0.01238 3.13031 -0.03463 -0.01076 3.10749 3.13537 -0.00697 -0.00493 3.13591 1.06519 -3.11366 -1.05223 -2.09250 0.01183 2.07327 -1.63144 1.48148 0.48780 -2.68247 2.53271 -0.63756 3.13898 0.00237 0.02117 -3.11544 -0.00369 -3.14040 3.13865 0.00193 -3.13206 0.00482 0.00502 -3.14129 3.14132 -1.04678 1.04657 1.05405 -3.13405 -1.04070 -1.05539 1.03970 3.13305 -0.00003 0.00000 -0.00007 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 -0.00006 -0.00003 -0.00016 -0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00003 0.00007 -0.00002 0.00007 0.00002 -0.00004 0.00010 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00003 0.00002 0.00000 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00020 0.00001 -0.00008 0.00007 -0.00001 -0.00004 0.00005 0.00001 0.00008 -0.00009 0.00001 -0.00008 0.00007 -0.00001 -0.00004 0.00006 -0.00006 -0.00001 -0.00003 0.00006 0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00012 0.00012 0.00012 0.00006 -0.00008 0.00000 0.00001 -0.00013 -0.00002 0.00005 -0.00007 0.00004 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00009 -0.00005 0.00012 -0.00001 -0.00012 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00016 0.00014 -0.00005 -0.00005 -0.00005 -0.00001 -0.00010 0.00010 -0.00006 0.00023 0.00007 -0.00006 -0.00018 -0.00020 -0.00031 -0.00074 -0.00066 -0.00070 -0.00058 -0.00050 -0.00055 0.00005 0.00011 0.00004 0.00010 0.00001 0.00013 0.00001 0.00014 -0.00012 -0.00015 -0.00014 -0.00012 -0.00015 -0.00014 -0.00009 0.00005 -0.00014 0.00000 -0.00005 0.00000 0.00002 0.00006 0.00016 0.00013 -0.00001 -0.00004 0.00047 0.00059 0.00042 0.00033 0.00045 0.00028 -0.00098 -0.00107 -0.00099 -0.00108 -0.00093 -0.00102 -0.00004 -0.00002 -0.00008 -0.00007 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00008 -0.00004 -0.00010 -0.00008 -0.00005 -0.00011 -0.00006 -0.00003 -0.00008 -0.00001 0.00003 -0.00006 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00007 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00003 0.00000 -0.00003 -0.00001 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0.00000 0.00007 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00019 0.00000 -0.00006 0.00005 0.00000 -0.00003 0.00003 0.00001 0.00007 -0.00008 0.00000 -0.00007 0.00006 -0.00001 -0.00006 0.00007 -0.00007 0.00000 -0.00003 0.00007 -0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00012 0.00012 0.00012 0.00007 -0.00008 -0.00005 -0.00001 -0.00005 0.00001 0.00004 -0.00007 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00011 -0.00009 0.00015 -0.00001 -0.00015 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00049 0.00046 0.00018 0.00016 0.00015 0.00002 -0.00008 0.00001 -0.00005 0.00054 0.00049 0.00002 -0.00019 -0.00053 -0.00074 -0.00089 -0.00083 -0.00085 -0.00025 -0.00020 -0.00022 0.00005 0.00005 0.00006 0.00005 -0.00004 0.00019 -0.00005 0.00018 -0.00047 -0.00051 -0.00054 -0.00046 -0.00050 -0.00053 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00006 -0.00003 -0.00001 0.00105 0.00112 0.00105 0.00079 0.00086 0.00079 -0.00054 -0.00064 -0.00054 -0.00064 -0.00045 -0.00055 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00020 -0.00016 -0.00020 -0.00015 -0.00011 -0.00016 -0.00015 -0.00011 -0.00015 2.66716 2.78193 2.65465 1.88253 2.36455 2.65507 2.66439 2.76354 2.73773 2.65424 2.86191 2.71111 2.68578 2.66960 2.83842 2.87769 2.08367 2.08521 2.66639 2.06633 2.65611 2.06961 2.09276 2.08116 2.09232 2.07950 2.09001 2.09140 2.69958 2.06757 2.88522 2.09817 2.09852 2.08885 2.08531 2.08535 2.04893 1.90517 1.90015 2.16635 2.21660 1.87736 2.19965 2.20611 1.86561 2.32571 2.09186 1.88317 2.27381 2.12620 1.89834 2.12992 2.25483 1.93400 1.92222 1.93840 1.90421 1.87285 1.89082 2.06046 2.09598 2.12650 2.05738 2.12788 2.09793 1.96192 1.91887 1.95281 1.88809 1.87947 1.85855 1.91765 1.93227 1.94104 1.88812 1.89067 1.89275 2.16982 1.99244 2.12092 2.10948 2.11554 2.05815 2.12804 1.94588 2.20890 1.86584 1.91200 1.91182 1.94236 1.94154 1.89014 1.92367 1.93051 1.93033 1.89448 1.89428 1.88957 0.00067 3.13757 -3.14088 -1.03420 1.03671 -0.04761 3.06675 -0.00573 3.13696 -3.13389 0.00880 -0.00492 3.12328 3.12275 -0.03223 -3.06689 -0.98244 1.12310 0.09060 2.17506 -2.00259 -0.01674 3.12532 3.13702 -0.00410 0.01346 -3.11349 -3.14036 0.01588 1.61409 -0.49451 -2.58920 -1.51309 2.66150 0.56681 0.01378 -3.12880 -3.12821 0.01240 3.13030 -0.03465 -0.01078 3.10746 3.13541 -0.00692 -0.00496 3.13591 1.06624 -3.11254 -1.05118 -2.09171 0.01269 2.07405 -1.63198 1.48084 0.48726 -2.68311 2.53226 -0.63811 3.13897 0.00240 0.02117 -3.11541 -0.00365 -3.14039 3.13866 0.00192 -3.13206 0.00484 0.00499 -3.14130 3.14112 -1.04694 1.04637 1.05390 -3.13416 -1.04086 -1.05554 1.03959 3.13290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.002364 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.481009e-08 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 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 17 17 17 18 18 18 14 17 16 35 16 7 8 13 6 8 9 7 10 11 12 16 19 20 14 21 15 22 23 24 25 26 27 28 15 29 18 30 31 32 33 34 1.4114 1.4721 1.4049 0.9962 1.2512 1.405 1.4099 1.4624 1.4488 1.4046 1.5144 1.4347 1.4212 1.4127 1.502 1.5227 1.1026 1.1035 1.411 1.0934 1.4056 1.0952 1.1074 1.1013 1.1072 1.1004 1.106 1.1067 1.4285 1.0941 1.5268 1.1103 1.1105 1.1054 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 14 16 7 7 8 6 6 8 5 5 7 4 4 6 4 4 5 5 5 5 16 16 19 6 6 14 7 7 15 8 8 8 23 23 24 4 4 4 26 26 27 1 1 10 11 11 14 2 2 3 1 1 1 18 18 30 17 17 17 32 32 33 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 35 8 13 13 8 9 9 7 10 10 6 11 11 5 12 12 16 19 20 19 20 20 14 21 21 15 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 15 15 14 29 29 3 9 9 18 30 31 30 31 31 32 33 34 33 34 34 117.3938 109.1476 108.8702 124.1261 126.9991 107.5647 126.0323 126.3989 106.8909 133.2497 119.8594 107.8977 130.2833 121.819 108.7677 122.0391 129.188 110.814 110.1351 111.064 109.0994 107.3068 108.3335 118.0533 120.0922 121.8404 117.879 121.9253 120.1956 112.403 109.9393 111.8921 108.1823 107.6868 106.4898 109.8727 110.7084 111.2175 108.18 108.3269 108.4466 124.3218 114.1579 121.5198 120.8657 121.2055 117.9282 121.9192 111.4909 126.5691 106.9048 109.5518 109.5371 111.2889 111.2416 108.2976 110.2174 110.6103 110.6011 108.5446 108.5337 108.2654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 35 35 8 8 13 13 7 7 13 13 7 7 7 8 8 8 8 8 9 9 6 6 9 9 6 6 6 8 8 8 5 5 10 10 5 5 7 7 4 4 6 6 4 4 4 5 5 5 5 5 19 19 20 20 6 6 21 21 7 7 22 22 1 1 10 10 1 1 1 30 30 30 31 31 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 14 14 17 17 17 16 16 7 7 7 7 8 8 8 8 13 13 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 10 15 18 30 31 3 9 6 11 6 11 5 12 5 12 26 27 28 26 27 28 7 10 7 10 4 12 4 12 16 19 20 16 19 20 4 11 4 11 14 21 14 21 15 22 15 22 23 24 25 23 24 25 2 3 2 3 2 3 1 15 1 15 14 29 14 29 11 29 11 29 32 33 34 32 33 34 32 33 0.0098 179.743 -179.9694 -59.2644 59.3907 -2.7292 175.7161 -0.3285 179.7375 -179.59 0.476 -0.2835 178.9615 178.951 -1.8039 -175.6693 -56.242 64.3977 5.2057 124.633 -114.7273 -0.9617 179.0653 179.735 -0.2381 0.7739 -178.4004 -179.926 0.8997 92.5073 -28.3043 -148.319 -86.6675 152.5209 32.5061 0.7914 -179.2679 -179.2312 0.7095 179.3537 -1.9839 -0.6166 178.0459 179.6436 -0.3995 -0.2825 179.6745 61.0308 -178.3997 -60.2883 -119.8915 0.678 118.7894 -93.4745 84.8824 27.9486 -153.6945 145.1135 -36.5296 179.8504 0.136 1.2127 -178.5017 -0.2112 -179.9318 179.8311 0.1105 -179.4536 0.2759 0.2879 -179.9826 179.9841 -59.9762 59.9639 60.3926 -179.5677 -59.6276 -60.4693 59.5704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,12,13,17,15,11,10,9,8,14,5,6,7,16,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOO1NC3C3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s4;s1s10;s11s14;s2s3s9;s1;s17;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.311222 0.000000 7.503984 2.234806 0.000000 5.521143 5.390430 4.630477 0.000000 5.040347 3.360748 3.117403 2.280615 0.000000 3.694609 4.070799 4.331378 2.296540 1.436268 0.000000 4.121619 5.268754 5.108520 1.415192 2.312199 1.437112 0.000000 5.961620 4.360242 3.387998 1.400655 1.404006 2.295804 2.291171 0.000000 5.683080 2.365632 2.468107 3.716829 1.480885 2.596014 3.749193 2.575455 0.000000 2.457040 4.274269 5.167544 3.627993 2.611047 1.409358 2.461356 3.688287 3.269353 0.000000 3.604457 6.377659 6.425840 2.569024 3.658928 2.488162 1.409414 3.675328 5.031427 2.879688 0.000000 7.425988 4.806004 3.177310 2.530957 2.590075 3.740208 3.707346 1.476989 3.193839 5.103028 5.041536 0.000000 6.596893 6.694746 5.646140 1.466549 3.702144 3.716712 2.554786 2.556701 5.081802 4.974019 3.179314 3.074177 0.000000 1.377144 5.542972 6.424658 4.146920 3.788853 2.386344 2.754884 4.612012 4.631153 1.386544 2.432324 6.084013 5.262206 0.000000 2.317303 6.485875 6.985414 3.758752 4.220374 2.815714 2.389837 4.630689 5.377935 2.478850 1.378395 6.080822 4.541839 1.430542 0.000000 6.505171 1.377136 1.210125 4.408010 2.455069 3.548073 4.583775 3.212151 1.505314 4.183987 5.858495 3.469844 5.645362 5.502652 6.234457 0.000000 1.463210 5.976221 7.529572 6.402587 5.412394 4.279000 5.081759 6.560571 5.680486 2.873379 4.856946 7.960188 7.631294 2.434619 3.682044 6.426054 0.000000 2.335152 7.360529 9.000336 7.760631 6.913562 5.729424 6.390676 8.023161 7.190558 4.340679 5.937984 9.442617 8.904745 3.643821 4.625404 7.900257 1.516409 0.000000 5.115017 2.386343 3.316419 4.393777 2.141613 2.720285 4.085470 3.460134 1.115337 2.885420 5.191529 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5.263690 4.249886 5.831249 4.417230 5.359345 2.152527 5.017961 6.474732 0.000000 6.734453 3.267202 2.675842 4.128517 2.170781 3.481613 4.442582 2.811951 1.103462 4.290083 5.792953 2.982366 5.350644 5.653579 6.284530 2.129820 6.683348 8.175804 1.788541 0.000000 2.793814 3.160619 4.866227 4.480325 2.964323 2.184901 3.463876 4.257102 3.120752 1.093440 3.980472 5.588829 5.883382 2.194174 3.476458 3.669416 2.589100 4.104347 2.542895 4.121618 0.000000 4.557210 6.936569 7.297116 2.903744 4.511997 3.488434 2.198033 4.229269 5.983014 3.982400 1.095181 5.444627 2.948136 3.457331 2.173365 6.685778 5.880783 6.952889 6.258967 6.616913 5.075580 0.000000 8.075990 6.045806 4.714746 2.903674 3.354017 4.391085 4.160662 2.179554 4.009971 5.774637 5.396552 1.107433 3.101660 6.697167 6.542184 4.785005 8.637136 10.137707 4.898875 3.572983 6.265828 5.659767 0.000000 7.867605 4.639424 3.032774 3.444944 2.765648 4.139506 4.426743 2.144118 2.831157 5.399360 5.819747 1.101301 4.165711 6.567471 6.746007 3.272671 8.168399 9.695128 3.858062 2.303470 5.624409 6.338132 1.788969 0.000000 8.037264 5.429539 3.845387 2.890925 3.342313 4.365436 4.139361 2.173058 4.003934 5.740865 5.374650 1.107193 3.106643 6.663296 6.514130 4.216939 8.594045 10.092231 5.060836 3.841288 6.222495 5.643782 1.788105 1.769450 0.000000 7.615784 6.863344 5.881949 2.107994 4.035255 4.386790 3.422461 2.688301 5.282157 5.743967 4.205708 2.619218 1.100431 6.217165 5.578500 5.882511 8.532207 9.931039 6.119376 5.319049 6.562915 4.044586 2.479224 3.715666 2.442556 0.000000 6.683988 6.914729 6.399655 2.122651 4.321981 4.116510 2.839788 3.311038 5.761292 5.247863 3.104756 3.880288 1.105979 5.367392 4.471051 6.240839 7.780056 9.059459 6.466771 6.119643 6.211629 2.698356 4.050135 4.932575 3.655754 1.787062 0.000000 6.780378 7.373406 6.895723 2.129538 4.295135 4.144585 2.899785 3.264371 5.716173 5.300695 3.218687 3.800584 1.106726 5.454024 4.582387 6.587641 7.861338 9.152793 6.301513 5.890440 6.258819 2.840602 3.545992 4.856531 3.992789 1.789325 1.795171 0.000000 2.538990 6.923087 8.037036 4.714182 5.338274 3.919568 3.421238 5.696475 6.513381 3.446989 2.183174 7.143437 5.278358 2.168361 1.094105 7.149360 4.008817 4.741214 6.395962 7.371801 4.354412 2.523290 7.519177 7.809301 7.491114 6.361492 5.087526 5.214538 0.000000 2.119896 4.463458 6.576649 6.365725 5.175684 4.184559 5.140033 6.383127 5.303971 2.825363 5.116800 7.755234 7.642998 2.746005 4.070177 5.454913 1.110302 2.189702 4.679830 6.341124 2.329669 6.114423 8.486473 7.824975 8.251332 8.445941 7.722491 7.997534 4.481025 0.000000 2.119851 5.169619 7.121446 6.377610 5.174923 4.187603 5.148135 6.391765 5.295306 2.827087 5.123866 7.771213 7.655575 2.746763 4.073164 5.895226 1.110489 2.189250 4.473272 6.177355 2.347168 6.122387 8.314436 7.843584 8.463295 8.476966 7.931810 7.797261 4.482993 1.800041 0.000000 3.382721 6.720820 8.931399 8.606409 7.464800 6.436201 7.303290 8.690692 7.495091 5.016584 7.037112 10.081306 9.830484 4.601985 5.765129 7.765368 2.172416 1.105375 6.674814 8.437483 4.512202 7.937296 10.714212 10.130275 10.666691 10.702101 9.928374 10.013626 5.807678 2.535895 2.535775 0.000000 2.661939 7.427763 9.441678 8.135546 7.396777 6.177763 6.765252 8.464295 7.733387 4.811999 6.231673 9.925561 9.209909 4.005224 4.878600 8.257270 2.175982 1.103491 6.980271 8.646974 4.657011 7.000907 10.427445 10.143175 10.535077 10.171313 9.292747 9.220532 4.692824 3.106252 2.535012 1.793161 0.000000 2.661706 6.958531 9.041087 8.126523 7.397726 6.176011 6.759289 8.458183 7.739833 4.811257 6.225867 9.913558 9.199682 4.004700 4.875965 7.951498 2.175878 1.103508 7.114123 8.764540 4.648669 6.993874 10.564650 10.129383 10.367064 10.145857 9.115979 9.389520 4.690578 2.535861 3.105933 1.793052 1.788500 0.000000 6.291440 0.996211 2.396748 5.871512 4.045765 4.495865 5.624318 5.016377 3.285503 4.523317 6.594073 5.589889 7.154338 5.662543 6.595757 1.970864 5.878727 7.127970 3.454344 4.034479 3.988493 7.526047 6.626485 5.136563 5.783741 7.353946 7.355288 7.998912 7.520887 4.956570 5.897466 7.190288 8.018783 7.359534 0.000000 0.5332474 0.2810521 0.1928308 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= 208 208 208 208 209 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9032 LenP2D= 29321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.37D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -822.690490142658 -822.744187838363 -0.053697695705 -822.967710416773 -0.223522578411 -822.192942249579 0.774768167194 -822.976679063222 -0.783736813643 -823.058754567591 -0.082075504368 -823.060512396982 -0.001757829391 -823.060599054478 -0.000086657496 -823.060615091121 -0.000016036643 -823.060617917573 -0.000002826452 -823.060633460782 -0.000015543209 -823.060633739316 -0.000000278535 -823.060633671514 0.000000067802 -823.060633841403 -0.000000169890 -823.060633847874 -0.000000006471 -823.060633848165 -0.000000000291 -823.060633848286 -0.000000000121 -823.060633848238 0.000000000048 -823.060633848 18 8.198146016810e+02 -4.517732751183e+03 1.576485451087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24085486e-01 -8.21737319e-02 1.45962578e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 6 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 0.015116489 0.004523262 -0.000681753 0.025633422 0.018099725 -0.003352259 -0.062639155 -0.018420822 -0.020292694 0.008596403 -0.006067162 -0.000949133 0.002730574 -0.016975716 -0.003155663 -0.007626188 -0.009873940 -0.002103597 -0.009862363 0.003423341 0.002290904 0.011873105 0.001775724 -0.002770302 0.001155142 0.009756175 0.019086006 -0.006582002 0.003937422 0.002114797 -0.018575462 -0.007996496 -0.000021951 -0.016155052 0.008137964 -0.000709548 -0.001502554 0.000685950 -0.000845053 0.005610890 -0.017999904 -0.005305908 0.006623628 0.008405135 0.001748881 0.041296591 0.019965376 0.018312557 0.004523559 -0.009638657 -0.003059918 0.006336265 0.004759147 0.000423513 -0.008243116 -0.002323675 -0.004911858 -0.000043490 0.001406639 -0.004406783 0.003101943 0.007653919 0.001621858 0.000786662 -0.005993211 -0.001955013 -0.003020284 -0.002337192 0.005385144 0.002787584 -0.004666283 0.002181327 -0.000565270 -0.004766330 -0.001778959 0.000719514 0.000836046 -0.000240256 -0.000766217 -0.001091670 -0.000847331 0.000388339 0.003032239 0.000824378 0.003562633 -0.001092840 -0.000749187 -0.000735266 0.005516392 0.000221848 -0.000453730 0.005057213 0.002886594 0.002202506 0.006404680 0.001433645 -0.000733783 -0.001692768 0.003728560 -0.001650836 0.000272271 -0.003745131 -0.003890483 -0.002711956 -0.000377714 0.062639155 0.010549744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.074074265725 -823.074096047007 -0.000021781282 -823.074095978951 0.000000068056 -823.074096203979 -0.000000225028 -823.074096221538 -0.000000017559 -823.074096226551 -0.000000005013 -823.074096226602 -0.000000000050 -823.074096226626 -0.000000000024 -823.074096226632 -0.000000000006 -823.074096227 9 8.191084466179e+02 -4.501519889055e+03 1.568754849762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.26119 0.47405 0.15145 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C 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 -0.272718 -0.412431 -0.238933 -0.210459 0.166233 0.195739 0.216632 0.211313 -0.630393 -0.568199 -0.330609 -0.816779 -0.662553 0.324336 -0.379515 0.206031 -0.235424 -0.689577 0.243490 0.233512 0.260184 0.233625 0.230502 0.262832 0.242216 0.250923 0.238902 0.238271 0.244985 0.206288 0.202747 0.204145 0.230033 0.230154 0.374495 0.00000 -3.30520708e-01 -3.26385483e-01 1.92511003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8401 -0.8296 0.4893 1.2781 -106.7499 -90.3657 -105.8031 17.2369 -2.0841 2.0552 -5.7770 10.6072 -4.8302 17.2369 -2.0841 2.0552 36.6588 -24.3765 13.5419 5.6773 -27.6531 27.5232 -1.3605 12.2819 -17.1261 -4.5243 -4692.3483 -2120.7852 -291.9952 152.9603 34.6237 -78.9378 -80.4805 85.6526 -54.9571 -1153.9244 -823.2518 -393.7282 37.5172 24.9449 -54.6816 0 -823.0740962 5.139E-9 1.841E-5 -4.2950734,7.8862127,-3.5911394,12.8151917,-1.5494861,1.5279656 C01 [X(C14H17N1O3)] -0.3305207 -0.3263855 0.192511 @ -0.000027165 -0.000009773 -0.000010118 -0.000065074 -0.000035268 0.000017130 -0.000041559 -0.000014302 -0.000006340 -0.000015741 0.000005762 -0.000016275 0.000008477 -0.000024713 -0.000014991 -0.000039364 -0.000007074 0.000009425 0.000002399 0.000017006 0.000003766 -0.000004774 0.000001219 0.000012390 -0.000000603 0.000015724 0.000036971 0.000027758 -0.000009834 -0.000008335 0.000031951 -0.000000247 -0.000005967 0.000022709 -0.000003641 -0.000002810 0.000006495 -0.000007406 0.000006872 0.000033471 0.000031605 0.000007965 -0.000025118 -0.000032872 -0.000006653 0.000089007 0.000066503 -0.000036706 0.000000863 0.000004068 0.000013330 -0.000001921 0.000007138 0.000005740 -0.000002558 -0.000005294 -0.000001053 0.000003614 -0.000001364 -0.000006367 0.000001197 0.000009633 0.000000256 -0.000011419 -0.000003833 0.000000338 -0.000008572 0.000001746 0.000003476 -0.000007076 -0.000004684 0.000001415 -0.000001764 -0.000002994 -0.000008611 0.000002738 -0.000001156 -0.000000290 -0.000000354 -0.000001232 -0.000002418 0.000002597 0.000002259 0.000000199 0.000010010 0.000008059 0.000001244 -0.000004665 -0.000001051 -0.000000350 0.000000413 0.000001737 0.000000468 -0.000001182 0.000001756 -0.000000856 0.000001835 -0.000002329 0.000002571 0.000000682 -0.000002010 -0.000004347 0.000012692 -0.000003139 0.000008930 230.15469999999988 AuxInfo=1/0/N:18,12,13,17,15,11,10,9,8,14,5,6,7,16,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOO1NC3C3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s4;s1s10;s11s14;s2s3s9;s1;s17;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000271556 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,12,13,17,15,11,10,9,8,14,5,6,7,16,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOO1NC3C3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s4;s1s10;s11s14;s2s3s9;s1;s17;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25846.inp" -scrdir="/scratch/" chk=000271556-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 000271556 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 16 16 16 14 12 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 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000041 0.150658 0.029053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.5825105919 214 500 214 66 66 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,12,13,17,15,11,10,9,8,14,5,6,7,16,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOO1NC3C3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s4;s1s10;s11s14;s2s3s9;s1;s17;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.667769 0.000000 7.379252 2.323406 0.000000 5.594370 5.249817 4.902524 0.000000 5.108736 3.251234 3.261224 2.287998 0.000000 3.758035 3.707916 4.371530 2.295922 1.448751 0.000000 4.204952 4.945380 5.237982 1.405004 2.316241 1.434672 0.000000 6.035391 4.369974 3.714090 1.409927 1.404556 2.302134 2.289827 0.000000 5.759631 2.420743 2.480877 3.758008 1.514412 2.640744 3.787441 2.605887 0.000000 2.495774 3.733583 5.080051 3.637033 2.634439 1.421212 2.471523 3.706576 3.318795 0.000000 3.695869 5.959082 6.515397 2.556619 3.667769 2.488181 1.412671 3.676152 5.074970 2.887286 0.000000 7.527317 5.068679 3.700986 2.547739 2.625835 3.777128 3.722310 1.502043 3.252818 5.154531 5.053283 0.000000 6.654383 6.610812 6.006576 1.462398 3.708979 3.707306 2.533388 2.570638 5.124041 4.969465 3.141646 3.088868 0.000000 1.411438 4.975012 6.367792 4.183795 3.842215 2.428363 2.799111 4.661082 4.708326 1.410998 2.465057 6.160328 5.276768 0.000000 2.383934 5.955371 6.988231 3.771782 4.244725 2.826442 2.414177 4.653020 5.431057 2.477722 1.405575 6.122088 4.532501 1.428518 0.000000 6.281858 1.404899 1.251245 4.508304 2.500214 3.464002 4.560338 3.385727 1.522750 3.989464 5.792565 3.815256 5.802651 5.330522 6.097972 0.000000 1.472134 5.275275 7.281038 6.439765 5.437242 4.307310 5.130906 6.591398 5.703705 2.887831 4.925236 8.020918 7.658920 2.464015 3.736516 6.112282 0.000000 2.409440 6.614741 8.714720 7.861722 6.961554 5.798368 6.510558 8.093882 7.205449 4.387739 6.104496 9.536013 9.010148 3.734635 4.782100 7.556711 1.526786 0.000000 5.279549 2.477823 3.299177 4.408111 2.158450 2.801820 4.135406 3.444635 1.102641 3.024738 5.263689 4.249886 5.831250 4.417229 5.359345 2.152528 5.017961 6.474732 0.000000 6.734453 3.267202 2.675841 4.128517 2.170781 3.481613 4.442582 2.811952 1.103462 4.290083 5.792953 2.982366 5.350644 5.653578 6.284530 2.129820 6.683348 8.175804 1.788541 0.000000 2.793813 3.160619 4.866226 4.480325 2.964323 2.184901 3.463876 4.257102 3.120752 1.093440 3.980471 5.588828 5.883382 2.194173 3.476458 3.669417 2.589100 4.104347 2.542896 4.121617 0.000000 4.557209 6.936568 7.297115 2.903745 4.511996 3.488434 2.198033 4.229269 5.983014 3.982400 1.095181 5.444627 2.948137 3.457330 2.173365 6.685778 5.880783 6.952889 6.258967 6.616913 5.075579 0.000000 8.075990 6.045806 4.714746 2.903673 3.354017 4.391084 4.160661 2.179553 4.009972 5.774637 5.396551 1.107433 3.101659 6.697167 6.542184 4.785006 8.637136 10.137707 4.898875 3.572983 6.265828 5.659767 0.000000 7.867605 4.639423 3.032774 3.444943 2.765648 4.139505 4.426742 2.144118 2.831157 5.399360 5.819747 1.101301 4.165711 6.567470 6.746007 3.272671 8.168399 9.695128 3.858062 2.303470 5.624409 6.338132 1.788970 0.000000 8.037264 5.429540 3.845387 2.890924 3.342314 4.365436 4.139361 2.173058 4.003935 5.740866 5.374650 1.107193 3.106642 6.663296 6.514131 4.216940 8.594046 10.092232 5.060837 3.841288 6.222495 5.643782 1.788105 1.769451 0.000000 7.615784 6.863344 5.881948 2.107993 4.035255 4.386789 3.422460 2.688300 5.282157 5.743967 4.205708 2.619217 1.100430 6.217165 5.578500 5.882510 8.532206 9.931039 6.119376 5.319048 6.562915 4.044587 2.479223 3.715666 2.442556 0.000000 6.683989 6.914729 6.399654 2.122651 4.321981 4.116510 2.839788 3.311037 5.761292 5.247863 3.104756 3.880288 1.105980 5.367392 4.471051 6.240839 7.780056 9.059459 6.466771 6.119642 6.211629 2.698356 4.050135 4.932575 3.655754 1.787062 0.000000 6.780378 7.373407 6.895723 2.129538 4.295136 4.144585 2.899786 3.264371 5.716174 5.300696 3.218687 3.800584 1.106726 5.454023 4.582388 6.587642 7.861338 9.152793 6.301514 5.890441 6.258819 2.840603 3.545993 4.856532 3.992789 1.789325 1.795172 0.000000 2.538991 6.923087 8.037036 4.714182 5.338273 3.919569 3.421238 5.696475 6.513381 3.446989 2.183174 7.143436 5.278358 2.168362 1.094105 7.149361 4.008817 4.741214 6.395962 7.371801 4.354412 2.523289 7.519176 7.809301 7.491114 6.361491 5.087526 5.214538 0.000000 2.119896 4.463458 6.576650 6.365726 5.175684 4.184560 5.140033 6.383128 5.303972 2.825363 5.116800 7.755235 7.642999 2.746006 4.070177 5.454914 1.110302 2.189703 4.679830 6.341124 2.329669 6.114423 8.486473 7.824975 8.251333 8.445941 7.722492 7.997535 4.481026 0.000000 2.119850 5.169618 7.121445 6.377610 5.174923 4.187603 5.148134 6.391765 5.295305 2.827087 5.123865 7.771212 7.655575 2.746763 4.073164 5.895226 1.110490 2.189250 4.473271 6.177355 2.347168 6.122387 8.314436 7.843583 8.463295 8.476965 7.931809 7.797261 4.482994 1.800041 0.000000 3.382720 6.720819 8.931399 8.606409 7.464800 6.436201 7.303290 8.690693 7.495090 5.016583 7.037111 10.081305 9.830484 4.601985 5.765128 7.765368 2.172416 1.105376 6.674813 8.437483 4.512201 7.937295 10.714211 10.130274 10.666692 10.702101 9.928374 10.013626 5.807679 2.535894 2.535776 0.000000 2.661939 7.427764 9.441679 8.135546 7.396777 6.177764 6.765252 8.464296 7.733387 4.811999 6.231673 9.925561 9.209909 4.005225 4.878600 8.257270 2.175982 1.103491 6.980271 8.646974 4.657011 7.000907 10.427445 10.143175 10.535077 10.171312 9.292747 9.220532 4.692824 3.106252 2.535013 1.793162 0.000000 2.661706 6.958530 9.041086 8.126522 7.397726 6.176011 6.759289 8.458183 7.739832 4.811256 6.225866 9.913557 9.199681 4.004700 4.875964 7.951498 2.175878 1.103508 7.114123 8.764539 4.648668 6.993873 10.564650 10.129382 10.367064 10.145856 9.115978 9.389519 4.690578 2.535860 3.105933 1.793052 1.788500 0.000000 6.291440 0.996210 2.396748 5.871511 4.045764 4.495864 5.624317 5.016377 3.285502 4.523316 6.594073 5.589888 7.154338 5.662543 6.595756 1.970863 5.878728 7.127971 3.454343 4.034478 3.988493 7.526046 6.626485 5.136562 5.783741 7.353945 7.355288 7.998912 7.520887 4.956570 5.897465 7.190287 8.018783 7.359533 0.000000 C14H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,12,13,17,15,11,10,9,8,14,5,6,7,16,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:35OOO1NC3C3C3C3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s4;s1s10;s11s14;s2s3s9;s1;s17;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5332475 0.2810521 0.1928308 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= 10153 NPrTT= 51789 LenC2= 9032 LenP2D= 29321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.37D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -822.714838172889 -822.730194208780 -0.015356035890 -822.945813175131 -0.215618966351 -822.116008946795 0.829804228336 -822.990540092543 -0.874531145748 -823.070584624851 -0.080044532308 -823.073895392177 -0.003310767326 -823.074064497059 -0.000169104882 -823.074094432919 -0.000029935860 -823.074099096581 -0.000004663662 -823.074084326840 0.000014769741 -823.074084655011 -0.000000328170 -823.074084606745 0.000000048266 -823.074084785816 -0.000000179071 -823.074084811020 -0.000000025204 -823.074084811604 -0.000000000584 -823.074084811672 -0.000000000068 -823.074084811694 -0.000000000022 -823.074084812 18 8.191084997643e+02 -4.501520012264e+03 1.568754917096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605937. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 5.20D+02 1.47D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 2.21D+02 2.90D+00. 105 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 9.34D-01 6.71D-02. 105 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 3.46D-04 1.22D-03. 68 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 3.35D-08 1.92D-05. 12 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 2.69D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 9.77D-15 1.00D-09 XBig12= 1.05D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 503 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.607 6.963 182.131 -5.713 9.062 103.056 449.921 5.267 328.944 -12.008 32.055 172.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2483.800S 2018-03-15T19:33:08.000+01:00 -18.80888 -18.77339 -18.76384 -14.04134 -10.03534 -9.94666 -9.94519 -9.93976 -9.93680 -9.92276 -9.91851 -9.90140 -9.90111 -9.89828 -9.89797 -9.89139 -9.89081 -9.88608 -1.01292 -0.94850 -0.93297 -0.89908 -0.76354 -0.74121 -0.69982 -0.69080 -0.67717 -0.66574 -0.62134 -0.60791 -0.56731 -0.55792 -0.52657 -0.51776 -0.49948 -0.46360 -0.45927 -0.43939 -0.42643 -0.41907 -0.41754 -0.41010 -0.40503 -0.39306 -0.38505 -0.37581 -0.37367 -0.36838 -0.35235 -0.34835 -0.34455 -0.34060 -0.33557 -0.33389 -0.33006 -0.32353 -0.32035 -0.29782 -0.29215 -0.27330 -0.26715 -0.24385 -0.23774 -0.22582 -0.17210 -0.16546 -0.05026 -0.03494 0.00424 0.03176 0.03847 0.06688 0.07519 0.08368 0.09274 0.09955 0.10245 0.11253 0.11431 0.11903 0.12868 0.12990 0.14228 0.15103 0.15194 0.15758 0.15975 0.16427 0.17102 0.17696 0.17885 0.18011 0.19159 0.19477 0.19854 0.20383 0.21555 0.21774 0.22695 0.23130 0.24710 0.24965 0.27281 0.27345 0.27642 0.27868 0.28722 0.28847 0.29786 0.30013 0.30090 0.31292 0.32022 0.32497 0.34026 0.34563 0.35302 0.36127 0.36883 0.37857 0.38299 0.39079 0.39246 0.40514 0.40573 0.40881 0.41250 0.42971 0.43444 0.45564 0.46861 0.47365 0.48287 0.48828 0.49301 0.50907 0.52248 0.53191 0.55731 0.56031 0.57236 0.58255 0.59606 0.60812 0.62161 0.65310 0.65987 0.66900 0.70591 0.72194 0.72999 0.75047 0.78458 0.80290 0.81231 0.82218 0.83347 0.84463 0.85156 0.87497 0.88501 0.89283 0.91852 0.93585 0.95962 0.96717 0.98335 0.99370 1.02750 1.02822 1.04204 1.06057 1.07416 1.07817 1.08414 1.09162 1.09329 1.12071 1.12222 1.14437 1.14748 1.15454 1.18207 1.19057 1.20844 1.24637 1.25843 1.29175 1.31894 1.34007 1.36663 1.46656 1.51947 1.60144 1.66618 1.82694 22.30338 22.43686 22.50928 22.51420 22.54416 22.58953 22.59968 22.63222 22.63615 22.64566 22.68568 22.73674 22.77512 22.83308 31.54253 41.44794 41.52098 41.58521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C 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 -0.272710 -0.412411 -0.238979 -0.210511 0.166265 0.195664 0.216685 0.211108 -0.630403 -0.568074 -0.330583 -0.816733 -0.662459 0.324300 -0.379544 0.206158 -0.235432 -0.689585 0.243498 0.233495 0.260177 0.233615 0.230517 0.262812 0.242235 0.250908 0.238876 0.238249 0.244984 0.206299 0.202757 0.204154 0.230029 0.230157 0.374484 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 16 17 18 O O O N C C C C C C C C C C C C C C -0.272710 -0.037926 -0.238979 -0.210511 0.166265 0.195664 0.216685 0.211108 -0.153410 -0.307898 -0.096968 -0.081170 0.065573 0.324300 -0.134561 0.206158 0.173624 -0.025245 0.00000 -3.70236194e-01 -2.82750881e-01 1.89734997e-01 2.43607370e+02 6.96314152e+00 1.82131329e+02 -5.71342655e+00 9.06240358e+00 1.03056046e+02 -15.8895 -3.9531 -0.0007 -0.0005 0.0003 5.5522 9.4420 42.2934 43.6904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.1078 42.2831 43.6489 47.0483 68.9504 104.7942 106.9895 111.6315 125.7865 155.6815 174.8024 201.0205 229.9889 238.2751 250.7072 285.7411 309.4000 340.2783 390.8763 403.9509 412.1629 435.2307 487.5113 493.9930 552.1220 558.7747 582.1902 601.4979 625.0464 657.3789 686.4783 697.7059 738.6080 758.4365 801.2074 821.6271 830.9351 838.7050 853.2823 862.5588 928.1108 931.2759 935.0178 999.4865 1032.8171 1041.4177 1046.9910 1085.6805 1116.2575 1118.4934 1123.7629 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