Gaussian 09 GINC-KIMIK2069 CBGUSER 000262054 EM64L-G09RevD.01 8-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 210.1665999999999 0 1 AuxInfo=1/0/N:13,12,15,17,10,14,9,16,5,8,7,3,11,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.2/rA:32ON2CCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s3;s6;s7;s2s8;s9;s10s12;s11;s14;s2;s15s16;s3;s4;s5;s5;s8;s8;s9;s10;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32126.inp" -scrdir="/scratch/" chk=000262054.chk nprocshared=4 mem=3GB #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 000262054 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 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 4 26 11 16 4 5 8 18 6 19 7 20 21 7 9 10 11 22 23 12 24 13 25 14 13 27 28 15 29 17 30 17 31 32 1.4376 0.9753 1.3629 1.3588 1.5648 1.5537 1.5336 1.1163 1.5086 1.1096 1.5012 1.1041 1.1091 1.4157 1.3863 1.3885 1.5057 1.1086 1.1147 1.4062 1.0882 1.4059 1.0862 1.4107 1.3955 1.088 1.089 1.3954 1.0864 1.399 1.0901 1.4033 1.0964 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 4 4 4 5 5 8 1 1 1 3 3 6 3 3 3 7 7 20 4 4 7 5 5 6 3 3 3 11 11 22 6 6 12 7 7 13 2 2 8 9 9 13 10 10 12 11 11 15 14 14 17 2 2 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 26 16 5 8 18 8 18 18 3 6 19 6 19 19 7 20 21 20 21 21 7 9 9 6 10 10 11 22 23 22 23 23 12 24 24 13 25 25 8 14 14 13 27 27 12 28 28 15 29 29 17 30 30 17 31 31 16 32 32 110.349 118.3223 106.0443 111.7373 107.6803 112.6595 108.7691 109.7511 110.432 107.3113 108.4795 105.0896 113.2647 112.0943 105.3375 111.2345 111.4885 112.0007 111.1511 105.7538 110.5139 128.3831 121.1021 111.3533 128.2236 120.4231 111.3225 110.493 109.8933 109.5291 109.8813 105.5625 118.3943 120.7599 120.8412 118.4936 121.0882 120.4177 116.6053 122.0444 121.3502 120.6153 119.4196 119.9648 120.9646 119.2483 119.7867 118.8161 120.4206 120.7632 119.5671 120.2191 120.2138 122.7992 115.8024 121.3984 118.451 120.9234 120.6257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 26 26 26 16 16 11 11 5 5 5 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 5 5 5 18 18 18 1 1 3 3 19 19 3 3 20 20 21 21 4 4 9 9 4 4 7 7 5 5 6 6 3 3 22 22 23 23 6 6 24 24 7 7 25 25 2 2 8 8 9 9 27 27 11 11 29 29 14 14 30 30 2 2 31 31 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 11 11 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 3 6 19 8 14 17 31 1 6 19 1 6 19 1 6 19 7 20 21 7 20 21 7 20 21 11 22 23 11 22 23 11 22 23 7 9 7 9 7 9 6 10 6 10 6 10 5 10 5 10 12 24 12 24 13 25 13 25 2 14 2 14 2 14 13 27 13 27 12 28 12 28 15 29 15 29 10 28 10 28 17 30 17 30 16 32 16 32 15 32 15 32 69.2851 -176.6921 -55.3892 179.8525 0.0015 0.0241 -179.9491 128.1318 12.707 -109.9744 -108.7604 135.8148 13.1335 11.8322 -103.5925 133.7261 -11.935 -133.4902 108.7342 -134.4592 103.9855 -13.7901 103.6272 -17.928 -135.7036 175.1293 53.1928 -62.9006 -65.6039 172.4595 56.3661 55.7526 -66.1839 177.7227 -126.5218 53.8303 -8.9568 171.3954 114.4761 -65.1718 6.8296 -173.0835 127.8856 -52.0276 -114.0606 66.0262 1.4088 -178.6703 -178.9136 1.0073 178.8287 -1.9339 -0.7861 178.4513 179.3925 -0.3426 -0.5137 179.7512 106.1651 -73.9828 -131.3412 48.5109 -15.812 164.0402 0.1072 179.9076 -179.1296 0.6709 -0.16 -179.9268 179.5769 -0.1899 -0.0411 -179.8976 -179.8852 0.2584 0.3693 -179.8652 -179.4301 0.3355 0.0552 -179.9569 179.9112 -0.101 -0.0313 179.9489 179.9808 -0.039 -0.0092 -179.9895 179.9625 -0.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 8778 NPrTT= 44953 LenC2= 7898 LenP2D= 26297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.22D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00189 0.00335 0.00907 0.01083 0.01327 0.01540 0.01573 0.02015 0.02050 0.02060 0.02074 0.02086 0.02096 0.02104 0.02128 0.02142 0.02167 0.02172 0.02192 0.02979 0.03245 0.03320 0.04145 0.04281 0.04887 0.05308 0.05520 0.05766 0.06142 0.06883 0.08114 0.08653 0.09504 0.11835 0.12790 0.14243 0.15058 0.15924 0.15996 0.15999 0.16000 0.16001 0.16002 0.16029 0.16692 0.19725 0.21961 0.22008 0.22172 0.22377 0.22463 0.22975 0.24508 0.24538 0.24855 0.25394 0.26705 0.29335 0.29825 0.31662 0.31837 0.32022 0.32195 0.32657 0.32724 0.32877 0.33235 0.34081 0.34263 0.34808 0.34936 0.35048 0.35086 0.35245 0.35253 0.35435 0.38585 0.41072 0.41700 0.43656 0.44215 0.44739 0.45561 0.45851 0.46710 0.47787 0.51225 0.52041 0.52307 RFO step: Lambda=-5.30239258D-08. 1 2 3 0.00143745 0.00000127 0.00000000 0.00000081 0.00000004 0.00000004 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 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 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 D89 D90 D91 D92 2.78186 1.87139 2.59287 2.58090 2.95420 2.95325 2.92718 2.09594 2.86766 2.10915 2.87879 2.08691 2.09546 2.67831 2.65879 2.66319 2.86788 2.09692 2.08947 2.67681 2.06900 2.67818 2.07180 2.68422 2.67763 2.07105 2.07159 2.66704 2.07058 2.67313 2.07012 2.66978 2.07201 2.06846 1.90366 2.06136 1.82418 1.97972 1.84564 2.00372 1.88947 1.91196 1.99093 1.92665 1.90790 1.80210 1.91134 1.92251 1.79834 1.96553 1.92324 1.97652 1.94191 1.85983 1.92281 2.24213 2.11803 1.92715 2.26047 2.09553 1.96951 1.90175 1.90764 1.91183 1.88519 1.88618 2.06968 2.09843 2.11480 2.07662 2.10745 2.09908 2.03417 2.12609 2.12261 2.10084 2.09361 2.08873 2.10565 2.09011 2.08739 2.08432 2.09054 2.10832 2.07552 2.10280 2.10486 2.15634 2.01896 2.10788 2.06273 2.11868 2.10177 1.36463 -2.89893 -0.78161 -3.11488 -0.00023 -0.00100 -3.14024 2.58364 0.49244 -1.55518 -1.50445 2.68753 0.63992 0.59118 -1.50003 2.73554 -0.48181 -2.61752 1.59169 -2.66175 1.48573 -0.58825 1.47948 -0.65623 -2.73021 3.10780 0.98017 -1.07745 -1.07954 3.07603 1.01840 1.05028 -1.07734 -3.13497 -2.45792 0.70595 -0.32310 2.84077 1.71665 -1.40267 0.29777 -2.85344 2.42608 -0.72512 -1.76267 1.36931 0.01611 -3.11691 3.13728 0.00426 3.11851 -0.04804 0.00140 3.11804 -3.13624 0.01474 -0.00506 -3.13726 1.74752 -1.36718 -2.41373 0.75475 -0.36324 2.80523 -0.00617 3.13019 -3.12256 0.01379 0.00031 -3.13356 3.13256 -0.00131 0.00138 3.14055 3.11467 -0.02934 0.00538 3.13927 -3.13098 0.00290 -0.00131 3.13739 -3.14046 -0.00176 0.00017 3.13939 -3.13853 0.00069 0.00103 -3.13821 3.14015 0.00091 0.00012 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00001 0.00001 0.00002 -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 0.00044 -0.00006 0.00002 0.00001 -0.00011 0.00003 0.00000 -0.00002 -0.00001 -0.00009 -0.00002 0.00000 -0.00001 0.00002 0.00004 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0.00081 -0.00023 -0.00028 -0.00026 -0.00031 -0.00028 -0.00033 -0.00006 -0.00001 -0.00003 0.00002 -0.00002 -0.00009 -0.00006 -0.00013 0.00008 0.00004 0.00002 -0.00002 0.00134 0.00127 0.00138 0.00131 0.00131 0.00124 0.00005 -0.00001 0.00012 0.00007 -0.00003 -0.00009 0.00001 -0.00005 0.00000 0.00003 0.00007 0.00010 -0.00001 0.00005 0.00005 0.00010 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00007 0.00006 -0.00004 -0.00002 -0.00010 0.00000 -0.00012 0.00004 0.00002 0.00000 -0.00005 -0.00001 0.00005 0.00002 -0.00005 -0.00004 0.00004 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00005 0.00012 -0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00008 -0.00002 -0.00003 0.00005 0.00009 -0.00001 0.00007 -0.00010 0.00012 -0.00009 -0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00007 0.00001 0.00002 0.00007 0.00017 -0.00010 -0.00009 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-0.00027 -0.00044 -0.00043 -0.00080 -0.00081 -0.00069 -0.00056 -0.00057 -0.00045 -0.00066 -0.00068 -0.00055 0.00071 0.00055 0.00032 0.00015 0.00095 0.00078 0.00010 0.00003 0.00021 0.00015 0.00020 0.00014 -0.00029 -0.00023 -0.00013 -0.00007 0.00030 0.00013 0.00012 -0.00005 0.00012 0.00013 0.00005 0.00006 0.00242 0.00260 0.00250 0.00268 0.00223 0.00241 -0.00014 -0.00006 0.00004 0.00011 -0.00007 0.00001 -0.00008 0.00000 0.00020 0.00019 0.00001 0.00001 0.00011 0.00004 0.00004 -0.00004 -0.00008 -0.00006 -0.00007 -0.00005 -0.00005 0.00004 -0.00007 0.00002 0.00007 -0.00002 0.00008 -0.00001 2.78237 1.87138 2.59285 2.58089 2.95398 2.95328 2.92705 2.09596 2.86767 2.10906 2.87871 2.08690 2.09550 2.67836 2.65878 2.66319 2.86787 2.09695 2.08948 2.67678 2.06900 2.67815 2.07179 2.68422 2.67764 2.07105 2.07159 2.66703 2.07057 2.67311 2.07012 2.66979 2.07201 2.06846 1.90358 2.06139 1.82424 1.97997 1.84535 2.00369 1.88935 1.91206 1.99061 1.92654 1.90768 1.80218 1.91178 1.92270 1.79834 1.96556 1.92319 1.97664 1.94178 1.85983 1.92279 2.24221 2.11798 1.92714 2.26042 2.09558 1.96951 1.90182 1.90779 1.91180 1.88519 1.88597 2.06969 2.09836 2.11486 2.07658 2.10741 2.09915 2.03424 2.12608 2.12253 2.10086 2.09366 2.08864 2.10565 2.09021 2.08730 2.08430 2.09057 2.10831 2.07555 2.10278 2.10485 2.15633 2.01895 2.10790 2.06272 2.11866 2.10181 1.36541 -2.89834 -0.78100 -3.11488 -0.00041 -0.00095 -3.14020 2.58315 0.49220 -1.55587 -1.50479 2.68745 0.63938 0.59091 -1.50003 2.73508 -0.48173 -2.61761 1.59161 -2.66200 1.48530 -0.58867 1.47921 -0.65667 -2.73065 3.10700 0.97936 -1.07814 -1.08009 3.07546 1.01795 1.04962 -1.07802 -3.13552 -2.45721 0.70649 -0.32278 2.84092 1.71759 -1.40189 0.29787 -2.85340 2.42629 -0.72498 -1.76247 1.36945 0.01583 -3.11714 3.13715 0.00419 3.11881 -0.04791 0.00152 3.11798 -3.13612 0.01487 -0.00501 -3.13721 1.74995 -1.36458 -2.41123 0.75743 -0.36101 2.80765 -0.00630 3.13012 -3.12252 0.01390 0.00024 -3.13355 3.13248 -0.00131 0.00158 3.14075 3.11468 -0.02933 0.00550 3.13931 -3.13094 0.00287 -0.00139 3.13734 -3.14053 -0.00181 0.00012 3.13942 -3.13860 0.00071 0.00110 -3.13823 3.14023 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000011 0.006533 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097211e-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 R34 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 4 26 11 16 4 5 8 18 6 19 7 20 21 7 9 10 11 22 23 12 24 13 25 14 13 27 28 15 29 17 30 17 31 32 1.4721 0.9903 1.3721 1.3658 1.5633 1.5628 1.549 1.1091 1.5175 1.1161 1.5234 1.1043 1.1089 1.4173 1.407 1.4093 1.5176 1.1096 1.1057 1.4165 1.0949 1.4172 1.0964 1.4204 1.4169 1.096 1.0962 1.4113 1.0957 1.4146 1.0955 1.4128 1.0965 1.0946 -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 4 11 4 4 4 5 5 8 1 1 1 3 3 6 3 3 3 7 7 20 4 4 7 5 5 6 3 3 3 11 11 22 6 6 12 7 7 13 2 2 8 9 9 13 10 10 12 11 11 15 14 14 17 2 2 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 26 16 5 8 18 8 18 18 3 6 19 6 19 19 7 20 21 20 21 21 7 9 9 6 10 10 11 22 23 22 23 23 12 24 24 13 25 25 8 14 14 13 27 27 12 28 28 15 29 29 17 30 30 17 31 31 16 32 32 109.0717 118.1073 104.5181 113.4296 105.7471 114.805 108.2589 109.5472 114.072 110.3892 109.3145 103.2528 109.512 110.1518 103.0375 112.6164 110.1933 113.2461 111.2633 106.5606 110.1688 128.4648 121.3542 110.4174 129.5155 120.065 112.8445 108.9622 109.2995 109.5396 108.0133 108.0701 118.5838 120.2313 121.1691 118.9815 120.7481 120.2683 116.5492 121.8158 121.6164 120.3691 119.9549 119.6753 120.6451 119.7546 119.5988 119.4227 119.7793 120.7979 118.9188 120.4813 120.5997 123.5495 115.6781 120.7723 118.1859 121.3912 120.4228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 26 26 26 16 16 11 11 5 5 5 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 5 5 5 18 18 18 1 1 3 3 19 19 3 3 20 20 21 21 4 4 9 9 4 4 7 7 5 5 6 6 3 3 22 22 23 23 6 6 24 24 7 7 25 25 2 2 8 8 9 9 27 27 11 11 29 29 14 14 30 30 2 2 31 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 4 4 4 11 11 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 3 6 19 8 14 17 31 1 6 19 1 6 19 1 6 19 7 20 21 7 20 21 7 20 21 11 22 23 11 22 23 11 22 23 7 9 7 9 7 9 6 10 6 10 6 10 5 10 5 10 12 24 12 24 13 25 13 25 2 14 2 14 2 14 13 27 13 27 12 28 12 28 15 29 15 29 10 28 10 28 17 30 17 30 16 32 16 32 15 32 15 78.1878 -166.0963 -44.7827 -178.4694 -0.0131 -0.0573 -179.9222 148.0319 28.2146 -89.1051 -86.1984 153.9844 36.6646 33.8719 -85.9453 156.7349 -27.6057 -149.9726 91.1969 -152.5069 85.1262 -33.7043 84.7677 -37.5992 -156.4296 178.0637 56.1598 -61.7335 -61.8528 176.2434 58.35 60.1767 -61.7271 -179.6204 -140.8285 40.4477 -18.5122 162.7639 98.3565 -80.3673 17.061 -163.4898 139.0042 -41.5466 -100.9937 78.4555 0.9232 -178.5858 179.7531 0.2441 178.6773 -2.7524 0.08 178.6504 -179.6933 0.8445 -0.2898 -179.7519 100.1257 -78.3339 -138.2964 43.2439 -20.8123 160.7281 -0.3532 179.3464 -178.9096 0.79 0.0176 -179.54 179.4824 -0.0752 0.079 179.9405 178.4574 -1.6811 0.3085 179.8667 -179.392 0.1662 -0.0749 179.7595 -179.935 -0.1006 0.0096 179.8735 -179.8246 0.0393 0.0591 -179.8062 179.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:13,12,15,17,10,14,9,16,5,8,7,3,11,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.2/rA:32ON2CCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s3;s6;s7;s2s8;s9;s10s12;s11;s14;s2;s15s16;s3;s4;s5;s5;s8;s8;s9;s10;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.766389 0.000000 2.467022 3.412385 0.000000 1.437629 4.771835 1.564841 0.000000 3.572013 3.456662 1.553692 2.491305 0.000000 2.373487 5.475845 2.440041 1.508618 2.409480 0.000000 3.424224 4.868892 2.429272 2.403577 1.501184 1.415743 0.000000 3.467035 2.441905 1.533621 2.564823 2.569416 3.674981 3.664502 0.000000 3.021301 6.830101 3.797446 2.606674 3.722406 1.386263 2.440013 4.985438 0.000000 4.625182 5.839654 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0.51873 0.23743 0.51785 0.24286 0.51672 0.24218 0.51723 0.24747 -2.7969 0.7904 -0.6876 2.9867 -89.0933 -90.3776 -104.0301 -3.0172 9.3563 2.9612 5.4070 4.1228 -9.5298 -3.0172 9.3563 2.9612 -27.9537 7.1325 -6.9128 -6.8880 -32.0668 -22.9291 -12.4549 4.7612 0.9829 16.6357 -5017.8617 -905.5606 -345.6954 82.3118 153.5400 -44.5921 22.8591 38.4447 24.6073 -1048.2986 -1040.3288 -232.8517 7.1680 6.0007 -12.0231 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 0 210.1665999999999 AuxInfo=1/0/N:13,12,15,17,10,14,9,16,5,8,7,3,11,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.2/rA:32ON2CCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s3;s6;s7;s2s8;s9;s10s12;s11;s14;s2;s15s16;s3;s4;s5;s5;s8;s8;s9;s10;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.740305 0.000000 2.547213 3.409630 0.000000 1.472094 4.772650 1.563295 0.000000 3.751811 3.450457 1.562793 2.472067 0.000000 2.454877 5.556132 2.415446 1.517498 2.415758 0.000000 3.586906 4.962537 2.416024 2.407207 1.523389 1.417301 0.000000 3.361505 2.459109 1.548995 2.601727 2.621616 3.789627 3.796925 0.000000 3.040766 6.959214 3.781471 2.634112 3.754925 1.406970 2.462413 5.128557 0.000000 4.802138 5.998943 3.789690 3.740939 2.653102 2.448713 1.409301 5.149543 2.855482 0.000000 4.676331 1.372085 2.554964 3.954728 3.146747 4.930359 4.585940 1.517618 6.319918 5.785946 0.000000 4.403065 7.730604 4.771544 3.884153 4.329896 2.427576 2.822349 6.194553 1.416509 2.462403 7.235467 0.000000 5.121594 7.318410 4.773126 4.309472 3.902326 2.806066 2.435192 6.201308 2.458391 1.417229 7.008708 1.416942 0.000000 5.117566 2.440320 3.317058 4.724301 4.047041 5.693819 5.390969 2.565328 7.027865 6.542163 1.420427 7.942349 7.732725 0.000000 6.497460 2.837803 4.569257 6.050223 5.004671 6.897172 6.403673 3.849916 8.243086 7.411303 2.445220 9.045260 8.679913 1.411338 0.000000 6.943219 1.365756 4.579207 6.032424 4.484537 6.732650 5.999914 3.717649 8.135004 6.895518 2.348110 8.814406 8.271726 2.764363 2.425868 0.000000 7.317682 2.448262 5.101866 6.623486 5.197009 7.365194 6.679719 4.309766 8.753176 7.577731 2.793159 9.453901 8.934759 2.433859 1.414559 1.412788 0.000000 2.576523 3.873474 1.109121 2.148293 2.181425 2.827031 2.847315 2.186134 4.050582 4.087464 2.809083 4.993581 5.007618 3.074534 4.297406 4.845884 5.068562 0.000000 2.121238 4.809287 2.203442 1.116116 2.960534 2.171521 2.998054 2.690856 3.104511 4.274001 4.162629 4.345675 4.810691 5.143085 6.467751 6.150284 6.908307 3.051929 0.000000 4.526391 3.332974 2.233673 3.415021 1.104345 3.293774 2.206416 3.119014 4.553295 2.952443 3.132554 4.949532 4.303854 3.786544 4.501226 4.080336 4.635299 2.428851 4.012405 0.000000 4.395659 3.097168 2.206421 2.983773 1.108871 3.035107 2.185299 2.713227 4.322173 3.124945 3.184407 4.859715 4.378222 4.351916 5.224538 4.186747 5.160456 3.075716 3.072918 1.774051 0.000000 3.083780 3.282800 2.178932 2.808749 3.558806 4.222878 4.536191 1.109644 5.435642 5.932970 2.158921 6.644322 6.850546 2.765598 4.131025 4.434706 4.823148 2.521120 2.865739 4.076202 3.756577 0.000000 3.832940 2.512807 2.180388 2.856612 2.855371 3.969767 3.965058 1.105701 5.265730 5.267353 2.136250 6.303607 6.301862 3.428087 4.568708 3.869357 4.751425 3.096212 2.519893 3.524762 2.525959 1.793050 0.000000 2.856960 7.574491 4.299103 2.912699 4.588501 2.174743 3.451912 5.514113 1.094867 3.950145 6.823579 2.193309 3.456849 7.482684 8.773509 8.800809 9.383087 4.522579 3.257976 5.436492 5.136117 5.615925 5.652652 0.000000 5.720169 5.968286 4.330749 4.590061 2.948399 3.447543 2.183577 5.567269 3.951808 1.096350 5.949229 3.455219 2.185609 6.682677 7.370265 6.693992 7.379535 4.602069 5.095205 2.909024 3.274600 6.462727 5.670860 5.046445 0.000000 0.990295 5.676396 2.878781 2.024951 4.274120 3.299473 4.361099 3.221351 3.936366 5.651871 4.562257 5.327504 6.043969 4.976249 6.383358 6.887306 7.239635 2.973141 2.296188 5.049095 4.783689 2.649397 3.656535 3.658521 6.528992 0.000000 5.127150 8.816860 5.802836 4.801279 5.424702 3.424539 3.918212 7.213615 2.181267 3.450804 8.297565 1.095955 2.178641 8.978063 10.097213 9.909155 10.537650 5.981634 5.207366 6.032347 5.937249 7.594912 7.310499 2.530470 4.354190 6.034273 0.000000 6.195062 8.173058 5.806060 5.404613 4.818851 3.902266 3.429795 7.224597 3.447497 2.179992 7.947554 2.178049 1.096240 8.650397 9.515816 9.046529 9.706438 6.003717 5.885010 5.084698 5.234655 7.912534 7.308160 4.359582 2.513897 7.127759 2.500993 0.000000 4.621639 3.421492 3.324234 4.542160 4.345977 5.581966 5.497683 2.781419 6.820262 6.693913 2.182694 7.813290 7.758201 1.095705 2.185407 3.859548 3.435987 2.819827 5.076755 4.181879 4.842893 2.628605 3.799809 7.156891 6.966472 4.436072 8.794051 8.709081 0.000000 7.075521 3.933253 5.361168 6.798825 5.867420 7.635972 7.185773 4.743121 8.931321 8.158084 3.443708 9.727615 9.384040 2.181836 1.095459 3.428558 2.186003 4.908916 7.302632 5.301918 6.199905 4.875460 5.548058 9.424189 8.115829 6.949857 10.751501 10.199931 2.528033 0.000000 7.796232 2.089329 5.374379 6.768052 5.054342 7.365171 6.528004 4.548321 8.748940 7.298888 3.319609 9.336747 8.694539 3.860147 3.430892 1.096463 2.187074 5.751266 6.790239 4.648716 4.570545 5.331468 4.491722 9.467039 6.983108 7.763487 10.429899 9.399702 4.954861 4.353860 0.000000 8.387456 3.426900 6.159711 7.694194 6.155629 8.379377 7.618827 5.402943 9.759162 8.423252 3.887020 10.396988 9.799164 3.438250 2.193650 2.181793 1.094584 6.085484 7.989191 5.501492 6.097162 5.904256 5.812057 10.420662 8.126155 8.318003 11.480403 10.512575 4.361168 2.542348 2.528042 0.000000 1.0970776 0.2305231 0.2044858 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= 198 198 198 198 198 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 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= 8778 NPrTT= 44953 LenC2= 7890 LenP2D= 26175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.85D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.344933453716 -709.430139092763 -0.085205639047 -709.593046626884 -0.162907534121 -709.599816639223 -0.006770012339 -709.606124943050 -0.006308303828 -709.606581499265 -0.000456556215 -709.606613733583 -0.000032234318 -709.606617346832 -0.000003613249 -709.606738419391 -0.000121072558 -709.606738864317 -0.000000444927 -709.606738743807 0.000000120511 -709.606739034589 -0.000000290782 -709.606739037631 -0.000000003042 -709.606739037733 -0.000000000102 -709.606739037852 -0.000000000119 -709.606739037842 0.000000000010 -709.606739038 16 7.066369867440e+02 -3.867545626633e+03 1.343240295867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10039381e+00 3.10965420e-01 -2.70528262e-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 8 7 6 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 0.015923007 0.014840825 -0.015979514 0.002838735 -0.004165241 0.005882264 0.003846056 -0.000276943 0.003456403 -0.001505821 -0.007149408 -0.003489515 -0.009505267 -0.007675705 -0.000371071 -0.016544706 -0.006918748 0.002889870 -0.003780576 0.011047337 0.000665297 -0.000959666 0.003715606 0.009225934 0.008981170 0.005628724 0.002198922 0.004480167 -0.007007316 -0.001356235 0.000746522 0.002705772 0.007960105 0.009236038 0.008147406 0.000995460 0.002367016 -0.012967057 -0.001630546 0.004262638 0.001772986 0.000268851 -0.006376960 0.004410137 -0.009948265 0.000201328 -0.004619714 0.003134550 -0.005717233 -0.007183552 0.002027863 0.003675071 0.000082017 0.005576865 -0.003077316 -0.003210919 0.003980707 -0.000119946 -0.001851292 -0.000867883 -0.000717410 0.001579804 0.000025724 0.000216064 0.002031662 -0.002685041 -0.002682121 -0.001380653 -0.006394938 0.001715560 0.004306881 0.000687135 -0.002381881 -0.006123660 -0.001324062 -0.009156340 0.010185415 0.001768608 0.005542123 0.000144229 0.000037450 0.003696254 -0.003495696 -0.000471822 0.002297584 0.005237177 -0.002302549 -0.002276071 0.001320728 -0.002786111 -0.000408226 -0.000063002 -0.000336698 -0.004815793 -0.003067801 -0.000837757 0.016544706 0.005623279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.614416385839 -709.614558998940 -0.000142613101 -709.614559480822 -0.000000481882 -709.614649193342 -0.000089712520 -709.614647682659 0.000001510682 -709.614650035588 -0.000002352929 -709.614650033330 0.000000002258 -709.614650060328 -0.000000026998 -709.614650061324 -0.000000000996 -709.614650061528 -0.000000000203 -709.614650061547 -0.000000000019 -709.614650062 11 7.059991903540e+02 -3.844961648133e+03 1.332314723102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 V V V V V V V V V V 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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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85944 0.94715 0.91566 1.22822 0.98165 1.22143 0.46035 0.23872 0.45705 1.15978 0.83027 0.88930 0.76286 0.95168 0.89878 1.06667 0.12012 0.06899 0.29484 1.17437 0.81403 0.72707 0.56347 0.85017 0.84898 0.90532 0.01920 0.01189 0.16301 1.17444 0.81394 0.73709 0.61801 0.89638 0.76487 0.88641 0.16344 0.07497 0.14944 1.17425 0.81412 0.71855 0.69303 0.87198 0.87691 0.93111 0.11231 0.15071 0.26299 1.17436 0.81381 0.75451 0.41321 0.91859 0.90123 0.78056 -0.10180 -0.16682 0.20237 1.17440 0.81383 0.75370 0.42613 0.89899 0.92143 0.76382 -0.07188 -0.15384 0.19102 1.17425 0.81411 0.72239 0.70055 0.86462 0.90266 0.91650 0.07871 0.18964 0.20554 1.17438 0.81403 0.75218 0.55618 0.91537 0.94014 0.75995 0.07704 0.19292 0.23468 1.17437 0.81406 0.74940 0.55950 0.91398 0.93203 0.77318 0.06769 0.19748 0.25064 1.17446 0.81395 0.76863 0.38775 0.86629 0.81866 0.85516 0.00901 0.03212 0.06759 1.17442 0.81417 0.75486 0.52202 0.93192 0.90505 0.76567 0.15426 -0.03289 0.24310 1.17443 0.81416 0.75612 0.52121 0.91630 0.92153 0.76159 0.04637 0.07131 0.24528 1.17437 0.81406 0.75294 0.53111 0.86873 0.87213 0.87800 0.09652 0.21527 0.12826 1.17445 0.81414 0.76022 0.51059 0.86362 0.84456 0.88644 0.10164 0.06878 0.16173 1.17444 0.81416 0.77037 0.49440 0.82974 0.86178 0.88699 0.16603 0.18967 0.18310 1.17440 0.81418 0.75560 0.51333 0.88177 0.85911 0.87111 0.17511 0.10687 0.03413 0.51329 0.22147 0.51258 0.29041 0.51247 0.25513 0.50841 0.24776 0.51229 0.29704 0.50938 0.25683 0.51420 0.22564 0.51625 0.24197 0.49139 0.16871 0.51617 0.25927 0.51632 0.26077 0.51436 0.24423 0.51499 0.24791 0.51662 0.24387 0.51347 0.25488 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 C C H H H H H H H H H H H H H H H -0.442044 -0.043284 -0.077523 -0.278996 -0.605951 0.309979 0.282401 -0.568964 -0.416871 -0.432320 0.206368 -0.232569 -0.228287 -0.331396 -0.186179 -0.370673 -0.185609 0.265240 0.197008 0.232399 0.243827 0.190665 0.233784 0.260159 0.241786 0.339902 0.224555 0.222912 0.241415 0.237106 0.239506 0.231655 0.00000 -9.90814203e-01 1.57544913e-01 -2.11004284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5184 0.4004 -0.5363 2.6058 -89.9225 -91.1931 -102.7955 -1.6447 8.4082 4.0934 4.7145 3.4439 -8.1585 -1.6447 8.4082 4.0934 -20.2691 4.0968 -4.6101 -6.2598 -36.5468 -35.8869 -12.7023 4.4709 8.4111 15.7568 -5133.9079 -930.6615 -370.3362 117.1236 102.6414 -43.1581 19.9148 58.9039 -15.2292 -1069.6324 -1037.5263 -242.9036 2.4166 1.3553 -7.9138 0 -709.6146501 6.62E-9 2.9E-5 3.5051318,2.5604893,-6.0656211,-1.2228125,6.2512582,3.0433104 C01 [X(C15H15N1O1)] -0.9908142 0.1575449 -0.2110043 @ 0.000029372 0.000096857 -0.000069016 -0.000016031 0.000005129 -0.000010078 -0.000017482 0.000063849 0.000051415 -0.000069328 -0.000161656 0.000055277 0.000030769 -0.000001104 -0.000050865 0.000038073 0.000042995 -0.000004605 -0.000011431 -0.000032735 0.000010980 0.000041668 -0.000039300 -0.000054574 -0.000019191 -0.000010191 0.000000369 -0.000013877 0.000006080 -0.000000270 -0.000010831 0.000001072 0.000017390 -0.000006052 -0.000010689 -0.000017427 0.000007214 0.000007782 0.000010086 0.000013804 -0.000003605 -0.000004174 -0.000003143 -0.000019010 0.000016547 0.000019482 0.000003359 0.000022377 -0.000005213 0.000001291 0.000002695 0.000014478 -0.000005361 -0.000014996 0.000015575 0.000031599 -0.000028272 -0.000007915 -0.000004278 0.000022281 0.000006860 0.000006348 0.000019802 -0.000012127 0.000009030 0.000015587 -0.000004394 0.000019829 0.000007063 -0.000002416 0.000003200 -0.000011242 -0.000000322 0.000003719 0.000008227 -0.000016013 0.000005410 -0.000019310 -0.000001627 -0.000001197 -0.000006702 0.000004878 0.000004674 0.000003886 -0.000005840 -0.000012733 -0.000004665 -0.000003085 -0.000011035 0.000004793 0.000002335 0.000003917 0.000015500 0.000001810 -0.000003245 0.000011920 210.1665999999999 AuxInfo=1/0/N:13,12,15,17,10,14,9,16,5,8,7,3,11,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.2/rA:32ON2CCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s3;s6;s7;s2s8;s9;s10s12;s11;s14;s2;s15s16;s3;s4;s5;s5;s8;s8;s9;s10;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000262054 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:13,12,15,17,10,14,9,16,5,8,7,3,11,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.2/rA:32ON2CCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s3;s6;s7;s2s8;s9;s10s12;s11;s14;s2;s15s16;s3;s4;s5;s5;s8;s8;s9;s10;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-343.inp" -scrdir="/scratch/" chk=000262054-Freq.chk nprocshared=4 mem=3GB #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 000262054 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 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000162 0.000036 0.022401 0.007468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.728849e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.0330891395 200 468 200 60 60 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 0 210.1665999999999 AuxInfo=1/0/N:13,12,15,17,10,14,9,16,5,8,7,3,11,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.2/rA:32ON2CCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s3;s6;s7;s2s8;s9;s10s12;s11;s14;s2;s15s16;s3;s4;s5;s5;s8;s8;s9;s10;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.740305 0.000000 2.547213 3.409630 0.000000 1.472095 4.772650 1.563294 0.000000 3.751812 3.450457 1.562793 2.472067 0.000000 2.454877 5.556133 2.415447 1.517498 2.415759 0.000000 3.586905 4.962537 2.416024 2.407206 1.523390 1.417301 0.000000 3.361506 2.459110 1.548995 2.601727 2.621617 3.789628 3.796925 0.000000 3.040766 6.959214 3.781471 2.634111 3.754925 1.406970 2.462412 5.128557 0.000000 4.802137 5.998943 3.789690 3.740938 2.653102 2.448713 1.409301 5.149543 2.855481 0.000000 4.676331 1.372086 2.554964 3.954727 3.146747 4.930359 4.585940 1.517618 6.319917 5.785945 0.000000 4.403064 7.730604 4.771544 3.884152 4.329896 2.427575 2.822349 6.194553 1.416508 2.462403 7.235467 0.000000 5.121594 7.318410 4.773127 4.309472 3.902327 2.806066 2.435192 6.201309 2.458391 1.417229 7.008708 1.416942 0.000000 5.117566 2.440321 3.317058 4.724300 4.047041 5.693820 5.390968 2.565328 7.027864 6.542163 1.420427 7.942348 7.732726 0.000000 6.497461 2.837804 4.569257 6.050223 5.004671 6.897173 6.403673 3.849916 8.243086 7.411303 2.445221 9.045261 8.679914 1.411338 0.000000 6.943219 1.365756 4.579207 6.032423 4.484537 6.732650 5.999914 3.717649 8.135004 6.895518 2.348110 8.814406 8.271726 2.764363 2.425867 0.000000 7.317683 2.448262 5.101866 6.623485 5.197009 7.365195 6.679719 4.309766 8.753176 7.577731 2.793159 9.453901 8.934759 2.433859 1.414559 1.412788 0.000000 2.576524 3.873474 1.109121 2.148292 2.181425 2.827030 2.847314 2.186134 4.050582 4.087463 2.809083 4.993580 5.007618 3.074534 4.297407 4.845884 5.068563 0.000000 2.121238 4.809288 2.203442 1.116116 2.960534 2.171521 2.998053 2.690856 3.104510 4.274001 4.162629 4.345674 4.810691 5.143085 6.467751 6.150284 6.908307 3.051929 0.000000 4.526391 3.332974 2.233673 3.415020 1.104344 3.293774 2.206416 3.119014 4.553294 2.952442 3.132554 4.949531 4.303854 3.786545 4.501227 4.080336 4.635300 2.428850 4.012404 0.000000 4.395660 3.097168 2.206422 2.983773 1.108871 3.035108 2.185299 2.713228 4.322173 3.124945 3.184407 4.859715 4.378222 4.351917 5.224538 4.186747 5.160457 3.075715 3.072919 1.774050 0.000000 3.083779 3.282801 2.178931 2.808748 3.558806 4.222878 4.536190 1.109643 5.435641 5.932969 2.158921 6.644322 6.850546 2.765597 4.131026 4.434706 4.823149 2.521120 2.865738 4.076202 3.756577 0.000000 3.832940 2.512807 2.180387 2.856611 2.855370 3.969767 3.965058 1.105701 5.265730 5.267352 2.136250 6.303606 6.301861 3.428087 4.568708 3.869357 4.751425 3.096212 2.519893 3.524762 2.525959 1.793050 0.000000 2.856960 7.574491 4.299104 2.912699 4.588501 2.174742 3.451912 5.514113 1.094867 3.950145 6.823580 2.193309 3.456849 7.482684 8.773510 8.800809 9.383088 4.522579 3.257976 5.436491 5.136117 5.615924 5.652651 0.000000 5.720169 5.968286 4.330750 4.590061 2.948399 3.447542 2.183577 5.567269 3.951807 1.096350 5.949229 3.455219 2.185608 6.682677 7.370265 6.693992 7.379535 4.602068 5.095204 2.909023 3.274599 6.462726 5.670859 5.046445 0.000000 0.990295 5.676396 2.878781 2.024951 4.274120 3.299473 4.361098 3.221351 3.936366 5.651871 4.562257 5.327504 6.043970 4.976249 6.383358 6.887305 7.239635 2.973142 2.296188 5.049095 4.783689 2.649396 3.656534 3.658522 6.528992 0.000000 5.127149 8.816860 5.802836 4.801279 5.424702 3.424539 3.918212 7.213615 2.181267 3.450803 8.297565 1.095955 2.178641 8.978063 10.097213 9.909155 10.537650 5.981634 5.207366 6.032347 5.937249 7.594911 7.310498 2.530470 4.354189 6.034273 0.000000 6.195062 8.173058 5.806060 5.404613 4.818852 3.902266 3.429795 7.224598 3.447497 2.179992 7.947554 2.178049 1.096240 8.650397 9.515817 9.046529 9.706439 6.003716 5.885009 5.084698 5.234655 7.912534 7.308160 4.359582 2.513897 7.127760 2.500993 0.000000 4.621640 3.421492 3.324234 4.542159 4.345977 5.581966 5.497682 2.781419 6.820262 6.693912 2.182694 7.813289 7.758201 1.095705 2.185407 3.859548 3.435987 2.819828 5.076755 4.181878 4.842893 2.628605 3.799809 7.156891 6.966472 4.436071 8.794050 8.709081 0.000000 7.075520 3.933252 5.361167 6.798824 5.867420 7.635972 7.185773 4.743120 8.931320 8.158083 3.443707 9.727614 9.384039 2.181836 1.095458 3.428557 2.186002 4.908916 7.302631 5.301917 6.199904 4.875460 5.548058 9.424189 8.115828 6.949856 10.751501 10.199931 2.528032 0.000000 7.796232 2.089328 5.374379 6.768052 5.054341 7.365171 6.528003 4.548321 8.748939 7.298888 3.319608 9.336747 8.694539 3.860147 3.430892 1.096463 2.187074 5.751266 6.790239 4.648716 4.570545 5.331468 4.491722 9.467039 6.983108 7.763486 10.429898 9.399702 4.954860 4.353859 0.000000 8.387455 3.426899 6.159710 7.694193 6.155628 8.379377 7.618827 5.402943 9.759161 8.423252 3.887019 10.396988 9.799164 3.438250 2.193649 2.181792 1.094583 6.085484 7.989191 5.501492 6.097162 5.904256 5.812056 10.420661 8.126154 8.318002 11.480403 10.512574 4.361168 2.542347 2.528041 0.000000 C15H15NO 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 0 210.1665999999999 AuxInfo=1/0/N:13,12,15,17,10,14,9,16,5,8,7,3,11,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.2/rA:32ON2CCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s3;s6;s7;s2s8;s9;s10s12;s11;s14;s2;s15s16;s3;s4;s5;s5;s8;s8;s9;s10;s1;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0970777 0.2305231 0.2044858 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= 8778 NPrTT= 44953 LenC2= 7890 LenP2D= 26175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.85D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.371114224043 -709.450412737665 -0.079298513622 -709.599531307360 -0.149118569695 -709.606789898235 -0.007258590875 -709.613993765322 -0.007203867087 -709.614515113301 -0.000521347978 -709.614549716815 -0.000034603514 -709.614553563560 -0.000003846745 -709.614657060558 -0.000103496998 -709.614657367670 -0.000000307111 -709.614657341346 0.000000026324 -709.614657591481 -0.000000250135 -709.614657595515 -0.000000004034 -709.614657595740 -0.000000000225 -709.614657595833 -0.000000000093 -709.614657595860 -0.000000000027 -709.614657596 16 7.059991252784e+02 -3.844961521647e+03 1.332314649633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 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= 8.48D-15 1.01D-09 XBig12= 3.29D+02 6.30D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 7.70D+01 1.60D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 2.81D-01 6.67D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 4.96D-05 8.04D-04. 65 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 1.61D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 1.77D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 8.25D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 457 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.412 -11.937 160.505 3.952 4.062 110.065 344.573 -42.046 320.916 11.098 18.308 214.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1898.900S Thu Mar 8 00:28:17 2018 -18.76082 -13.99978 -9.95241 -9.94963 -9.94001 -9.92979 -9.92075 -9.92001 -9.90687 -9.90369 -9.90341 -9.89965 -9.89928 -9.89806 -9.89777 -9.89659 -9.89455 -0.92776 -0.86782 -0.78701 -0.74216 -0.73475 -0.71197 -0.67613 -0.66441 -0.61779 -0.61468 -0.57547 -0.55717 -0.53027 -0.51447 -0.50983 -0.47182 -0.46034 -0.44855 -0.44143 -0.41929 -0.40746 -0.40076 -0.39077 -0.38339 -0.37087 -0.36496 -0.36011 -0.35285 -0.34925 -0.34211 -0.31846 -0.31301 -0.31077 -0.29817 -0.28917 -0.28610 -0.27159 -0.26167 -0.23693 -0.22526 -0.21420 -0.20454 -0.20420 -0.06469 -0.05404 -0.03345 -0.02721 0.03741 0.07352 0.08438 0.09097 0.10079 0.10427 0.11230 0.11697 0.12257 0.13050 0.13210 0.13861 0.14458 0.14598 0.15846 0.16007 0.16343 0.17008 0.17615 0.19044 0.19939 0.20949 0.21784 0.22486 0.23072 0.23425 0.24358 0.25624 0.25844 0.27006 0.27562 0.28030 0.28247 0.29042 0.29657 0.30589 0.31030 0.32003 0.33012 0.33904 0.34390 0.34572 0.35238 0.36095 0.36663 0.36927 0.37378 0.37880 0.39231 0.40060 0.40236 0.40359 0.41062 0.41387 0.42505 0.43057 0.43570 0.44158 0.45055 0.46021 0.46813 0.48407 0.49016 0.50191 0.52145 0.53455 0.55580 0.55721 0.56154 0.57205 0.59096 0.60266 0.61349 0.63122 0.63322 0.64083 0.66400 0.67513 0.70819 0.71053 0.71854 0.73814 0.75398 0.77636 0.79725 0.81650 0.83111 0.86144 0.88531 0.88666 0.92065 0.92811 0.93350 0.94850 0.95836 0.97815 0.98810 1.00766 1.01057 1.03712 1.07722 1.09749 1.12100 1.13706 1.15797 1.16165 1.18282 1.19449 1.20193 1.24554 1.25581 1.29821 1.33986 1.37712 1.45158 1.47326 1.48907 1.51435 1.71880 22.30757 22.37998 22.48819 22.52422 22.54566 22.59028 22.59388 22.62524 22.66045 22.67600 22.68655 22.70303 22.71351 22.72786 22.80362 31.54428 41.51025 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 C C H H H H H H H H H H H H H H H -0.442052 -0.043248 -0.077444 -0.278998 -0.605989 0.310009 0.282366 -0.569001 -0.416862 -0.432333 0.206299 -0.232568 -0.228279 -0.331354 -0.186173 -0.370701 -0.185594 0.265231 0.197007 0.232404 0.243823 0.190663 0.233790 0.260158 0.241796 0.339902 0.224553 0.222910 0.241415 0.237101 0.239513 0.231658 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 O N C C C C C C C C C C C C C C C -0.102150 -0.043248 0.187787 -0.081992 -0.129762 0.310009 0.282366 -0.144547 -0.156704 -0.190537 0.206299 -0.008015 -0.005369 -0.089939 0.050928 -0.131188 0.046064 0.00000 9.87068591e-01 1.67931630e-01 2.20061854e-01 2.16411888e+02 -1.19370152e+01 1.60505267e+02 3.95229385e+00 4.06231729e+00 1.10064880e+02 -8.2222 -0.0009 -0.0008 -0.0007 3.3984 11.3272 24.7067 35.2146 44.4973 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 24.1984 35.1012 44.3998 77.1074 129.2526 158.7124 192.9567 212.2772 230.1376 257.6259 308.2335 363.0717 397.2801 406.5550 445.4272 470.5927 487.4544 510.2864 531.4042 593.6723 605.7277 623.8643 633.9303 717.8207 749.0974 751.7818 774.8003 794.4021 822.5132 846.4466 854.2432 868.1180 892.3516 898.8061 947.7222 957.1076 960.3467 987.5678 994.2558 999.3890 1018.6517 1019.7702 1039.1529 1042.5840 1084.2997 1090.6963 1101.5341 1133.7400 1153.6024 1162.7958 1167.3586 1179.3924 1192.5176 1222.7654 1232.1502 1237.9714 1251.7775 1286.4263 1295.3888 1298.7590 1313.6348 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