Gaussian 09 GINC-KIMIK2025 CBGUSER 000236588 EM64L-G09RevD.01 16-Dec-2017 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 258.20939999999985 0 1 AuxInfo=1/0/N:9,21,16,19,20,14,15,17,18,11,12,10,5,4,13,8,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:40O1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s2;s7;s8;s8;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7311.inp" -scrdir="/scratch/" chk=000236588.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 000236588 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 16 14 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 6 4 5 9 4 6 8 22 23 24 7 25 26 7 10 11 12 27 28 29 13 30 14 31 15 32 17 18 16 33 16 34 35 19 36 20 37 21 38 21 39 40 1.2097 1.4972 1.5002 1.4929 1.5461 1.5251 1.5086 1.1289 1.1127 1.1106 1.5047 1.1156 1.1164 1.5039 1.3401 1.4046 1.4021 1.0999 1.1027 1.1026 1.4738 1.0993 1.3969 1.0883 1.3978 1.0906 1.4039 1.4038 1.3987 1.0885 1.398 1.0889 1.0878 1.3971 1.0897 1.3972 1.0889 1.3988 1.089 1.3987 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 5 4 4 4 6 6 8 2 2 2 3 3 23 2 2 2 7 7 25 1 1 3 5 5 6 3 3 11 2 2 2 27 27 28 7 7 13 8 8 14 8 8 15 10 10 17 11 11 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 5 9 9 6 8 22 8 22 22 3 23 24 23 24 24 7 25 26 25 26 26 3 7 7 6 10 10 11 12 12 27 28 29 28 29 29 13 30 30 14 31 31 15 32 32 17 18 18 16 33 33 16 34 34 15 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 110.9758 110.5766 110.1901 109.5694 109.4804 107.8244 115.2343 105.2768 109.1543 108.2652 108.5021 113.9403 109.1005 110.1434 106.7916 111.0806 113.3745 107.1717 108.4082 110.3804 106.3116 124.3768 121.607 113.9942 116.3902 124.4545 119.1318 118.8206 121.6463 119.51 115.1134 108.8841 109.0363 108.3948 108.3686 106.723 125.4042 120.4349 114.1598 120.1514 120.1904 119.6581 120.106 120.0458 119.8238 120.4344 119.5995 119.9497 120.2001 119.8339 119.9659 120.2811 119.7081 120.0101 119.7509 120.1112 120.1373 119.8468 119.8492 120.3037 119.8319 119.9901 120.1778 120.2155 119.8116 119.9729 120.2263 119.8067 119.9668 119.9287 120.0391 120.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 6 6 6 8 8 8 22 22 22 4 4 8 8 22 22 4 4 6 6 22 22 2 2 25 25 26 26 1 1 3 3 5 5 6 6 3 3 12 12 3 3 11 11 7 7 30 30 8 8 31 31 8 8 32 32 10 10 18 18 10 10 17 17 11 11 33 33 12 12 34 34 13 13 36 36 13 13 37 37 17 17 38 38 18 18 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 23 24 3 23 24 7 25 26 7 25 26 27 28 29 27 28 29 2 23 24 2 23 24 2 23 24 1 7 1 7 1 7 11 12 11 12 11 12 6 10 6 10 6 10 5 10 5 10 13 30 13 30 14 31 14 31 15 32 15 32 17 18 17 18 16 33 16 33 16 34 16 34 19 36 19 36 20 37 20 37 15 35 15 35 14 35 14 35 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -65.3865 176.3313 57.5227 172.0153 53.7331 -65.0755 56.4822 -65.882 177.1299 179.304 56.9397 -60.0483 60.7843 -61.1311 -177.218 -62.2713 175.8133 59.7265 60.105 178.0055 -65.0799 -172.6176 -54.7171 62.1976 -53.9764 63.9241 -179.1612 133.249 -48.4352 9.276 -172.4083 -111.0382 67.2776 92.222 -86.0208 -143.7581 37.9991 -25.5907 156.1665 -44.2378 137.5474 80.9612 -97.2536 -162.9722 18.8131 -140.0548 38.26 41.5774 -140.1079 -3.576 176.0107 178.2549 -2.1585 -178.1967 1.9336 0.0844 -179.7853 178.2553 -3.5459 0.0243 178.2232 -68.8875 112.5876 111.5031 -67.0218 -0.0079 -179.8625 179.8626 0.0079 -0.2104 179.5026 -178.4133 1.2998 -178.5551 1.252 -0.0354 179.7717 178.8438 -1.2817 0.3116 -179.8138 -0.1773 -179.8901 179.6772 -0.0356 0.2866 179.9993 -179.4256 0.2871 -0.2076 179.736 179.9861 -0.0702 -0.3463 179.8271 179.7793 -0.0472 0.1741 -179.961 -179.7695 0.0954 0.1042 -179.7607 179.9305 0.0656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11625 LenP2D= 37098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.56D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00280 0.00464 0.00676 0.00865 0.00947 0.01218 0.01514 0.01755 0.01809 0.01977 0.02052 0.02065 0.02083 0.02086 0.02092 0.02106 0.02107 0.02111 0.02112 0.02113 0.02117 0.02117 0.02120 0.02122 0.02130 0.02324 0.02721 0.03106 0.03291 0.04129 0.04813 0.05549 0.05744 0.06398 0.06769 0.06865 0.07320 0.08732 0.09077 0.10050 0.10444 0.14820 0.15482 0.15701 0.15988 0.15991 0.15995 0.15997 0.15998 0.15999 0.16000 0.16001 0.16006 0.16014 0.16030 0.16199 0.16298 0.17522 0.19041 0.21672 0.21986 0.22002 0.22004 0.22107 0.23050 0.23564 0.23586 0.23629 0.25018 0.25166 0.26681 0.29161 0.30017 0.30768 0.31103 0.31450 0.31684 0.31908 0.32220 0.32336 0.32541 0.32925 0.33168 0.33372 0.33408 0.33665 0.33851 0.34168 0.34875 0.34926 0.34933 0.34945 0.34954 0.34985 0.35021 0.35036 0.35074 0.35624 0.40241 0.41566 0.41608 0.41912 0.42487 0.45277 0.45360 0.45505 0.45852 0.45915 0.45965 0.46129 0.49066 0.59239 0.93261 RFO step: Lambda=-3.30889371D-08. 1 2 3 0.00136901 0.00000141 0.00000000 0.00000069 0.00000008 0.00000008 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 R37 R38 R39 R40 R41 R42 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.39367 2.79106 2.79815 2.79076 2.93675 2.91739 2.87836 2.09974 2.08747 2.11941 2.87815 2.12830 2.07807 2.85123 2.59493 2.67675 2.68062 2.11536 2.08606 2.08764 2.79048 2.08226 2.67128 2.07403 2.66718 2.07156 2.69419 2.69467 2.67059 2.07106 2.67367 2.07115 2.07091 2.66570 2.06915 2.66457 2.07234 2.67409 2.07072 2.67319 2.07033 2.07028 1.92259 1.96700 1.95146 1.95839 1.93896 1.84231 1.99829 1.81259 1.90130 1.92879 1.90554 1.95120 1.89700 1.90946 1.87021 1.95991 1.92711 1.89905 1.87382 1.94846 1.85253 2.10732 2.12656 2.04672 2.05888 2.19169 2.02861 2.09728 2.11437 2.07000 1.97726 1.91249 1.91494 1.88659 1.88453 1.88563 2.28092 1.99161 2.01016 2.11048 2.08388 2.08880 2.10658 2.08961 2.08666 2.16324 2.05960 2.05902 2.09461 2.09257 2.09599 2.09875 2.09157 2.09285 2.08595 2.09880 2.09841 2.10842 2.09140 2.08186 2.11486 2.07710 2.09114 2.10215 2.08765 2.09332 2.09613 2.09101 2.09599 2.08487 2.09885 2.09931 -1.16768 3.02989 0.96364 2.92283 0.83722 -1.22903 1.02314 -1.06749 -3.09405 -3.05858 1.13397 -0.89259 1.11017 -0.99808 -3.06565 -1.06680 3.10813 1.04056 0.88889 2.97966 -1.26676 -3.13231 -1.04155 0.99522 -1.07399 1.01678 3.05354 2.70819 -0.50916 0.47732 -2.74002 -1.59373 1.47211 1.73721 -1.34404 -2.30527 0.89666 -0.28501 2.91692 -0.63657 2.60501 1.48482 -1.55677 -2.77486 0.46673 -2.82241 0.22854 0.39583 -2.83641 -0.12998 2.97569 3.11007 -0.06745 -3.08173 0.06884 0.00104 -3.13157 3.08158 -0.08797 -0.00059 3.11304 -0.67205 2.52614 2.50577 -0.57922 0.00105 -3.13501 3.13364 -0.00242 -0.00196 3.13285 -3.11564 0.01917 -3.11484 -0.03266 -0.02983 3.05234 3.13477 -0.02119 0.04635 -3.10962 -0.00359 -3.13747 3.13246 -0.00142 0.00405 3.13792 -3.13075 0.00313 -0.00472 3.12446 -3.08721 0.04197 -0.02819 3.12526 3.12789 -0.00185 0.02380 -3.13654 -3.10534 0.01751 -0.00750 -3.13034 3.12220 -0.00064 -0.00007 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00005 0.00018 0.00023 0.00000 0.00002 -0.00005 -0.00003 0.00001 0.00001 0.00005 0.00006 0.00040 0.00023 0.00035 0.00018 0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00000 -0.00005 0.00000 -0.00010 -0.00011 0.00007 0.00006 0.00011 0.00011 -0.00006 -0.00006 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00007 0.00002 -0.00005 0.00003 0.00004 0.00000 0.00004 0.00000 0.00005 0.00009 -0.00004 0.00001 -0.00004 -0.00008 0.00000 -0.00004 -0.00003 -0.00012 -0.00021 -0.00008 0.00010 -0.00014 0.00000 -0.00002 -0.00001 -0.00005 0.00011 -0.00002 0.00005 0.00007 0.00002 0.00000 0.00001 -0.00006 0.00001 0.00003 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00039 0.00024 0.00002 -0.00028 -0.00004 -0.00005 0.00009 0.00024 0.00007 -0.00018 -0.00006 0.00028 -0.00002 -0.00003 0.00000 0.00025 0.00025 -0.00033 -0.00015 0.00010 -0.00012 -0.00004 -0.00008 0.00015 0.00024 -0.00020 -0.00010 0.00001 0.00001 -0.00002 0.00010 -0.00003 0.00003 -0.00001 0.00000 -0.00010 0.00018 -0.00008 -0.00010 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00022 -0.00005 -0.00018 -0.00073 -0.00056 -0.00070 -0.00128 -0.00143 -0.00122 -0.00065 -0.00080 -0.00059 0.00023 0.00019 0.00032 -0.00049 -0.00053 -0.00040 0.00083 0.00064 0.00062 0.00068 0.00049 0.00046 0.00071 0.00052 0.00050 -0.00060 -0.00029 -0.00036 -0.00006 -0.00065 -0.00035 0.00058 0.00060 0.00022 0.00024 0.00062 0.00064 0.00202 0.00271 0.00238 0.00307 0.00220 0.00288 -0.00080 -0.00143 -0.00111 -0.00174 -0.00024 -0.00029 0.00042 0.00037 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00034 0.00032 0.00039 0.00038 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00001 0.00004 0.00006 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 2.39364 2.79095 2.79794 2.79068 2.93685 2.91725 2.87836 2.09973 2.08747 2.11936 2.87826 2.12828 2.07812 2.85130 2.59495 2.67675 2.68064 2.11530 2.08607 2.08767 2.79041 2.08227 2.67127 2.07401 2.66717 2.07156 2.69423 2.69465 2.67058 2.07106 2.67367 2.07115 2.07090 2.66567 2.06913 2.66455 2.07234 2.67410 2.07071 2.67317 2.07033 2.07028 1.92298 1.96724 1.95148 1.95811 1.93891 1.84226 1.99837 1.81283 1.90137 1.92861 1.90548 1.95149 1.89698 1.90943 1.87021 1.96016 1.92736 1.89872 1.87366 1.94856 1.85240 2.10728 2.12648 2.04687 2.05912 2.19149 2.02851 2.09730 2.11438 2.06997 1.97736 1.91247 1.91497 1.88659 1.88453 1.88552 2.28110 1.99153 2.01006 2.11048 2.08388 2.08880 2.10661 2.08960 2.08664 2.16326 2.05959 2.05901 2.09463 2.09257 2.09597 2.09874 2.09157 2.09285 2.08594 2.09880 2.09842 2.10842 2.09138 2.08187 2.11488 2.07707 2.09115 2.10215 2.08768 2.09329 2.09612 2.09104 2.09597 2.08488 2.09885 2.09930 -1.16789 3.02984 0.96346 2.92210 0.83665 -1.22973 1.02186 -1.06892 -3.09528 -3.05923 1.13318 -0.89318 1.11040 -0.99789 -3.06534 -1.06729 3.10760 1.04016 0.88973 2.98030 -1.26615 -3.13163 -1.04106 0.99568 -1.07327 1.01730 3.05404 2.70759 -0.50945 0.47696 -2.74008 -1.59438 1.47176 1.73779 -1.34345 -2.30504 0.89690 -0.28438 2.91756 -0.63455 2.60772 1.48721 -1.55370 -2.77266 0.46961 -2.82321 0.22711 0.39472 -2.83815 -0.13022 2.97540 3.11049 -0.06708 -3.08172 0.06883 0.00104 -3.13160 3.08157 -0.08797 -0.00059 3.11305 -0.67171 2.52647 2.50616 -0.57884 0.00106 -3.13501 3.13367 -0.00240 -0.00196 3.13286 -3.11565 0.01917 -3.11482 -0.03269 -0.02980 3.05234 3.13478 -0.02118 0.04633 -3.10963 -0.00360 -3.13749 3.13245 -0.00143 0.00406 3.13794 -3.13077 0.00312 -0.00477 3.12448 -3.08722 0.04203 -0.02818 3.12527 3.12789 -0.00184 0.02384 -3.13648 -3.10537 0.01749 -0.00752 -3.13037 3.12218 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.008741 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.064207e-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 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 6 4 5 9 4 6 8 22 23 24 7 25 26 7 10 11 12 27 28 29 13 30 14 31 15 32 17 18 16 33 16 34 35 19 36 20 37 21 38 21 39 40 1.2667 1.477 1.4807 1.4768 1.5541 1.5438 1.5232 1.1111 1.1046 1.1215 1.5231 1.1262 1.0997 1.5088 1.3732 1.4165 1.4185 1.1194 1.1039 1.1047 1.4767 1.1019 1.4136 1.0975 1.4114 1.0962 1.4257 1.426 1.4132 1.096 1.4148 1.096 1.0959 1.4106 1.0949 1.41 1.0966 1.4151 1.0958 1.4146 1.0956 1.0955 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 5 4 4 4 6 6 8 2 2 2 3 3 23 2 2 2 7 7 25 1 1 3 5 5 6 3 3 11 2 2 2 27 27 28 7 7 13 8 8 14 8 8 15 10 10 17 11 11 16 12 12 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 5 9 9 6 8 22 8 22 22 3 23 24 23 24 24 7 25 26 25 26 26 3 7 7 6 10 10 11 12 12 27 28 29 28 29 29 13 30 30 14 31 31 15 32 32 17 18 18 16 33 33 16 34 34 15 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 110.1566 112.7008 111.8104 112.2077 111.094 105.5567 114.4933 103.8537 108.9365 110.5115 109.1795 111.7957 108.6901 109.4041 107.1551 112.2948 110.4155 108.8078 107.3617 111.6385 106.1419 120.7405 121.8429 117.2686 117.9652 125.5743 116.231 120.1654 121.1446 118.6021 113.2888 109.5778 109.7179 108.0939 107.9756 108.0384 130.687 114.1109 115.1738 120.9215 119.3973 119.6793 120.6982 119.7258 119.5568 123.9445 118.0061 117.9733 120.0125 119.8954 120.0913 120.2493 119.8382 119.9114 119.516 120.2525 120.2299 120.8036 119.8282 119.2818 121.1726 119.0089 119.8135 120.4445 119.6135 119.9382 120.0992 119.8061 120.0912 119.4542 120.2552 120.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 6 6 6 8 8 8 22 22 22 4 4 8 8 22 22 4 4 6 6 22 22 2 2 25 25 26 26 1 1 3 3 5 5 6 6 3 3 12 12 3 3 11 11 7 7 30 30 8 8 31 31 8 8 32 32 10 10 18 18 10 10 17 17 11 11 33 33 12 12 34 34 13 13 36 36 13 13 37 37 17 17 38 38 18 18 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 23 24 3 23 24 7 25 26 7 25 26 27 28 29 27 28 29 2 23 24 2 23 24 2 23 24 1 7 1 7 1 7 11 12 11 12 11 12 6 10 6 10 6 10 5 10 5 10 13 30 13 30 14 31 14 31 15 32 15 32 17 18 17 18 16 33 16 33 16 34 16 34 19 36 19 36 20 37 20 37 15 35 15 35 14 35 14 35 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 -66.903 173.6001 55.2127 167.466 47.969 -70.4183 58.6218 -61.1629 -177.2762 -175.2435 64.9719 -51.1415 63.6081 -57.186 -175.6491 -61.1231 178.0828 59.6197 50.9299 170.7218 -72.5801 -179.4682 -59.6763 57.0218 -61.535 58.257 174.9551 155.1677 -29.1725 27.3486 -156.9916 -91.3141 84.3458 99.5349 -77.008 -132.0822 51.3749 -16.3297 167.1273 -36.4729 149.2563 85.0741 -89.1966 -158.9877 26.7415 -161.712 13.0946 22.6793 -162.5141 -7.4471 170.4945 178.1938 -3.8646 -176.5703 3.9443 0.0598 -179.4256 176.5618 -5.0404 -0.0339 178.3639 -38.5058 144.7374 143.5702 -33.1866 0.0604 -179.6227 179.5444 -0.1387 -0.1122 179.4988 -178.5127 1.0983 -178.4671 -1.8715 -1.7093 174.8863 179.6093 -1.2141 2.6555 -178.1679 -0.2059 -179.7637 179.4766 -0.0812 0.2319 179.7898 -179.3788 0.1791 -0.2703 179.0185 -176.8843 2.4045 -1.615 179.0642 179.2149 -0.1058 1.3636 -179.7105 -177.9229 1.003 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:9,21,16,19,20,14,15,17,18,11,12,10,5,4,13,8,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:40O1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s2;s7;s8;s8;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.086956 0.000000 2.423334 2.466360 0.000000 3.541598 1.497197 1.546078 0.000000 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2.848342 7.463864 7.629853 2.448231 2.450681 9.080035 1.413216 1.414847 0.000000 5.301411 4.499528 5.699291 5.646780 3.353655 4.687434 3.254479 7.123201 5.131118 2.562086 8.178336 7.640653 1.425702 9.501255 9.038741 9.888425 0.000000 4.950759 5.867661 6.284016 6.592565 4.482095 4.870957 3.749722 7.420897 6.778307 2.488247 8.607592 7.586903 1.425958 9.761544 8.869745 9.882848 2.444007 0.000000 6.630027 5.761869 7.102863 6.975930 4.623582 6.076498 4.635598 8.524341 6.191464 3.843521 9.588268 8.998446 2.466229 10.910361 10.391939 11.277303 1.410627 2.817585 0.000000 6.355092 6.880140 7.579331 7.757704 5.492954 6.219401 4.995089 8.773386 7.607141 3.797219 9.957044 8.949617 2.470429 11.137359 10.241897 11.270408 2.825621 1.410028 2.443787 0.000000 7.086871 6.840029 7.939497 7.929038 5.555979 6.736314 5.360568 9.268282 7.355902 4.332830 10.402799 9.588111 2.857753 11.665726 10.941116 11.914233 2.452585 2.447413 1.415067 1.414589 0.000000 2.905415 2.694960 1.111136 2.139145 3.384789 2.107003 2.988830 2.157109 3.981868 4.079443 2.621215 3.452134 5.357328 4.030876 4.612776 4.848348 5.735646 6.559637 7.132724 7.812246 8.066549 0.000000 4.576781 2.115102 2.176134 1.104642 3.380260 3.506808 3.947644 2.765134 2.616947 5.310765 3.273263 3.638540 6.387896 4.392221 4.668807 4.987250 6.536870 7.642809 7.844320 8.783729 8.877441 2.434910 0.000000 3.944988 2.160877 2.197973 1.121545 2.672515 2.925343 3.229810 2.761688 2.838580 4.551761 3.870511 2.984852 5.618190 4.853874 4.177366 4.982770 5.999377 6.695607 7.276802 7.854614 8.113955 3.077322 1.791354 0.000000 4.083014 2.150441 3.431389 2.702072 1.126247 3.045178 2.147520 4.568082 2.763486 3.071504 5.827746 4.744883 3.640330 6.965792 6.083873 7.078251 3.911291 4.670315 5.045051 5.646144 5.808947 4.101479 3.675739 2.459440 0.000000 4.591618 2.109906 3.966620 3.374095 1.099669 3.508970 2.182695 5.401376 2.618340 2.773436 6.475445 5.943534 2.907060 7.781119 7.340591 8.160724 2.598665 4.205641 3.748710 4.994628 4.812936 4.188173 4.202655 3.675060 1.779425 0.000000 6.000458 2.177430 4.283827 2.804495 2.771344 4.776639 4.211427 5.284282 1.119401 5.342989 6.168438 5.712285 5.810292 7.257704 6.871006 7.569948 5.561971 7.004691 6.545918 7.800906 7.601489 4.689461 3.016014 2.729921 2.613790 3.001556 0.000000 6.163434 2.119455 4.047641 2.691239 3.402138 4.916434 4.608271 5.050937 1.103897 5.817390 5.571846 5.861779 6.422732 6.723421 6.963869 7.347441 6.067137 7.769860 7.136409 8.626056 8.351286 4.055895 2.374031 3.203976 3.766175 3.634982 1.799778 0.000000 6.177430 2.121855 4.595906 3.408508 2.698840 4.925867 4.087350 5.895995 1.104730 5.019813 6.662339 6.626400 5.249831 7.927437 7.894753 8.478524 4.639998 6.569544 5.545023 7.232266 6.791977 4.626662 3.629818 3.839301 3.143224 2.394022 1.799102 1.787252 0.000000 2.330708 4.551066 4.026253 4.819258 3.513450 2.515564 2.082296 5.002117 5.866107 1.101884 6.091443 5.289161 2.186071 7.208204 6.539740 7.407015 3.436113 2.704812 4.601437 4.089527 4.871574 4.276043 5.829857 5.072482 3.937943 3.847363 6.257237 6.656554 6.020797 0.000000 4.324021 4.663780 2.745491 3.614342 5.576673 4.002692 5.218871 2.176507 5.650058 6.277933 1.097527 3.433150 7.638428 2.176958 3.914829 3.440456 8.090092 8.752806 9.488008 10.060566 10.395891 2.359827 3.278867 4.286431 6.093798 6.452478 6.235366 5.351456 6.464561 6.259895 0.000000 2.936528 4.451856 2.773992 3.295916 4.392102 2.880822 3.939886 2.180834 5.510758 4.852440 3.433692 1.096225 6.182059 3.918098 2.172611 3.440198 7.095612 6.866631 8.399609 8.202446 8.893575 3.818591 3.918142 2.765987 4.103068 5.474132 5.422351 5.891915 6.411670 4.783326 4.342331 0.000000 5.853241 6.809033 4.725186 5.503644 7.652549 5.860335 7.250359 3.451394 7.686321 8.274162 2.177992 3.918061 9.714163 1.095958 3.438652 2.179771 10.336974 10.683187 11.747218 12.053413 12.546285 4.708998 5.091748 5.791480 7.930197 8.635795 8.046503 7.327500 8.628684 8.091975 2.503262 5.013977 0.000000 4.918086 6.656463 4.736244 5.290161 6.829204 5.156024 6.386545 3.449361 7.573312 7.249081 3.913309 2.175467 8.612364 3.437218 1.096006 2.179345 9.573743 9.198933 10.882029 10.549178 11.328509 5.580836 5.514840 4.764597 6.515938 7.923273 7.421379 7.719765 8.578563 7.011580 5.010785 2.497553 4.346065 0.000000 6.092907 7.601018 5.465898 6.152121 8.153402 6.304578 7.713260 3.944212 8.481067 8.672171 3.442887 3.444053 10.123570 2.181432 2.182660 1.095877 10.963048 10.878939 12.347366 12.270544 12.954108 5.923148 5.986939 5.981767 8.104108 9.237010 8.541590 8.324329 9.513995 8.404748 4.346968 4.344530 2.514825 2.513128 0.000000 5.269449 3.785177 5.228351 5.057136 2.912948 4.468510 3.080588 6.721310 4.333567 2.808610 7.676421 7.395971 2.187348 9.044598 8.804508 9.549871 1.094948 3.440433 2.167876 3.919171 3.437987 5.138209 5.836390 5.551289 3.685090 2.055688 4.914696 5.187752 3.769721 3.770498 7.485154 6.969021 9.824891 9.432039 10.640680 0.000000 4.608007 6.265882 6.288590 6.767571 4.892916 4.785484 3.935479 7.249480 7.300088 2.673574 8.453344 7.267245 2.180056 9.506229 8.463716 9.515264 3.437683 1.096637 3.914131 2.174477 3.439815 6.653489 7.846291 6.787128 4.978086 4.842446 7.476917 8.272094 7.236218 2.490000 8.699533 6.513099 10.447453 8.709921 10.461292 4.348295 0.000000 7.466716 6.087571 7.680188 7.418247 5.121710 6.805933 5.354405 9.153332 6.306130 4.730152 10.153805 9.716569 3.454582 11.511031 11.123725 11.955908 2.172149 3.913042 1.095777 3.437881 2.179643 7.624997 8.190626 7.779156 5.593433 4.122005 6.700178 7.185702 5.504815 5.548936 9.970802 9.166737 12.307339 11.659771 13.039083 2.487969 5.009451 0.000000 7.027006 7.882132 8.448241 8.684878 6.465540 7.028996 5.898045 9.559071 8.626059 4.661462 10.764057 9.630816 3.458658 11.888458 10.868081 11.940129 3.921167 2.173519 3.438958 1.095574 2.180689 8.727952 9.735157 8.714617 6.527808 6.025293 8.762409 9.658869 8.280009 4.783100 10.922153 8.837162 12.820863 11.096111 12.905102 5.014522 2.499825 4.346653 0.000000 8.176788 7.818370 9.016170 8.954454 6.559339 7.829520 6.442424 10.355233 8.227850 5.428248 11.488129 10.666754 3.953296 12.756654 12.017953 13.003226 3.445051 3.441268 2.182854 2.182709 1.095546 9.128856 9.883705 9.126069 6.775863 5.754993 8.443415 9.217794 7.586386 5.944385 11.465765 9.954332 13.634653 12.386344 14.041919 4.340505 4.345781 2.513982 2.516321 0.000000 0.7300050 0.1359064 0.1206394 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11557 LenP2D= 36689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.79D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.853678091220 -863.968315757202 -0.114637665982 -864.087552122424 -0.119236365222 -863.316967524962 0.770584597461 -864.095122454258 -0.778154929296 -864.178933335861 -0.083810881603 -864.179924329822 -0.000990993961 -864.180202277446 -0.000277947624 -864.180220296041 -0.000018018595 -864.180273341106 -0.000053045065 -864.180273088475 0.000000252631 -864.180273711821 -0.000000623346 -864.180273762079 -0.000000050258 -864.180273794406 -0.000000032326 -864.180273796157 -0.000000001752 -864.180273796142 0.000000000015 -864.180273796184 -0.000000000041 -864.180273796 17 8.605596428978e+02 -5.067685981985e+03 1.813905161338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.60948952e-01 -1.13668336e+00 -2.31780138e-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 36 37 38 39 40 8 7 6 6 6 6 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 1 1 1 1 0.019415370 0.063042698 0.041868059 0.003249790 -0.011796994 0.015502839 0.006162166 0.001249043 -0.009424749 -0.009666387 -0.002922909 -0.016421517 -0.009293542 -0.007892094 -0.015112108 -0.023497387 -0.050010717 -0.036316326 0.015860744 -0.009640469 -0.001598933 -0.009325069 0.002828518 -0.004515182 -0.002686504 0.007386398 -0.014996004 -0.011798636 0.017965853 0.002105660 -0.000826300 -0.000524318 -0.002289594 -0.003430955 -0.000863519 0.008565278 0.007938661 0.000774741 0.000895159 0.006944783 -0.000713411 -0.008702010 0.002859950 0.000880514 0.009352439 0.009739517 0.002020667 0.001030113 0.002359872 -0.002884510 -0.005887440 -0.000052127 0.003752207 0.004921186 -0.004364730 -0.004059009 -0.009163796 -0.006611936 0.001884188 0.008481627 -0.010472883 -0.002118185 -0.001158884 0.001464912 -0.006243257 0.010144074 -0.003504717 0.002425340 0.002226028 -0.001303233 -0.000622061 0.005143933 0.003936981 -0.003332043 0.002587301 0.006504042 0.001184322 0.003685187 0.001777924 -0.001820793 0.009930758 0.001947605 -0.000506350 -0.000092488 -0.002036898 -0.000045031 0.000752210 0.006051772 -0.000544464 0.001613297 -0.003212788 -0.000857767 -0.005244568 -0.000198696 -0.000113889 0.001373717 0.003351158 0.000033961 -0.004022426 0.001968659 0.000988194 0.004310124 0.005457445 0.001254030 0.000544198 0.002948394 -0.000015063 -0.002883918 0.002249876 0.001715466 0.003727920 -0.001840973 -0.001630450 -0.004069657 -0.002969846 0.000663415 0.003603460 -0.005096016 -0.000892252 -0.000464968 0.063042698 0.011011662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.196031137953 -864.196046180210 -0.000015042257 -864.196046046697 0.000000133513 -864.196046250801 -0.000000204104 -864.196046276945 -0.000000026144 -864.196046279389 -0.000000002444 -864.196046279851 -0.000000000462 -864.196046279909 -0.000000000058 -864.196046279886 0.000000000023 -864.196046280 9 8.596929116748e+02 -5.023790356088e+03 1.792454811663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13254 0.85913 0.97687 0.86526 1.32040 1.05034 0.99413 0.42799 0.22247 0.34258 1.15940 0.83087 0.83252 0.74816 0.90154 0.94140 1.16669 0.05437 0.10716 0.32249 1.17427 0.81387 0.71916 0.68182 0.86979 0.86310 0.91925 0.07308 0.03110 0.20097 1.17436 0.81411 0.73082 0.65734 0.82048 0.87672 0.92680 0.07967 0.09713 0.26587 1.17429 0.81405 0.72486 0.71200 0.89469 0.87149 0.88430 0.15550 0.10026 0.18924 1.17464 0.81370 0.78482 0.42092 0.91984 0.84238 0.69039 0.11998 0.07874 0.18257 1.17440 0.81383 0.75251 0.41337 0.90342 0.89785 0.77837 -0.04983 -0.23427 0.20451 1.17440 0.81395 0.75484 0.39495 0.88777 0.77601 0.91712 -0.13967 0.17017 -0.29062 1.17429 0.81431 0.73438 0.68515 0.94820 0.79128 0.93756 0.23769 0.09361 0.21403 1.17440 0.81386 0.75101 0.64337 0.91504 0.96153 0.72080 0.02800 0.18107 0.23369 1.17439 0.81404 0.75188 0.55787 0.91284 0.76985 0.92949 0.07739 0.24916 0.21328 1.17438 0.81400 0.75237 0.54944 0.92589 0.76593 0.92149 0.10838 0.23934 0.11932 1.17438 0.81391 0.75630 0.43242 0.90721 0.84787 0.84159 -0.13030 -0.03090 -0.01393 1.17442 0.81414 0.75482 0.52327 0.91910 0.76131 0.92382 0.08552 0.23924 0.03177 1.17441 0.81413 0.75469 0.53126 0.90896 0.75997 0.93583 -0.00989 0.24074 0.13589 1.17442 0.81417 0.75486 0.53657 0.92742 0.76371 0.91112 0.13082 0.24375 -0.01134 1.17439 0.81400 0.75265 0.55622 0.92117 0.83506 0.85162 0.07740 0.19616 0.19974 1.17440 0.81402 0.75343 0.55937 0.91961 0.84937 0.83602 0.06993 0.21035 0.19914 1.17442 0.81413 0.75502 0.52588 0.91669 0.84427 0.84325 0.02162 0.18744 0.15846 1.17441 0.81414 0.75481 0.53196 0.91794 0.84584 0.84109 0.03418 0.14638 0.17504 1.17443 0.81416 0.75636 0.53549 0.93719 0.83309 0.82853 0.14898 0.10462 0.10465 0.50635 0.23239 0.51603 0.24436 0.51023 0.28648 0.50631 0.29006 0.51860 0.24319 0.50878 0.29946 0.51327 0.25347 0.51319 0.25988 0.50658 0.22379 0.51661 0.25386 0.51644 0.25141 0.51639 0.26002 0.51635 0.26068 0.51609 0.25730 0.51723 0.24320 0.51527 0.24106 0.51586 0.25511 0.51573 0.25373 0.51554 0.25200 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 36 37 38 39 40 O N C C C C 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 H H H H -0.191709 -0.064591 -0.346405 -0.443295 -0.520674 -0.027975 0.345835 0.541091 -0.630488 -0.422765 -0.450181 -0.370551 0.401447 -0.227416 -0.246001 -0.245481 -0.378406 -0.385659 -0.241176 -0.235796 -0.237481 0.261262 0.239613 0.203298 0.203635 0.238210 0.191756 0.233259 0.226922 0.269624 0.229534 0.232147 0.223593 0.222962 0.226602 0.239571 0.243672 0.229027 0.230539 0.232451 0.00000 -7.45613055e-01 -1.30409580e+00 3.27440993e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8952 -3.3147 0.0832 3.8191 -104.5792 -124.9668 -118.9239 -1.9138 -2.9433 4.1880 11.5774 -8.8101 -2.7673 -1.9138 -2.9433 4.1880 -41.3518 -7.3025 -16.3506 -23.7295 21.9824 1.2389 23.0289 15.5742 -9.0328 -20.0917 -8579.8578 -1492.2465 -648.1628 183.0603 44.3526 -18.3902 -196.0678 145.7584 -222.0346 -1956.3444 -1642.1526 -350.4075 68.1327 14.8014 4.9195 0 -864.1960463 3.929E-9 1.561E-5 8.6075422,-6.5501299,-2.0574123,-1.4228892,-2.1882492,3.1136871 C01 [X(C19H19N1O1)] -0.7456131 -1.3040958 0.0327441 @ -0.000007628 -0.000067537 -0.000019790 -0.000012636 0.000005276 0.000036517 -0.000038334 0.000016621 -0.000007848 -0.000013469 -0.000016405 0.000011761 0.000046209 -0.000024307 -0.000025678 0.000015956 0.000053645 0.000007266 0.000002976 0.000020472 -0.000006136 0.000026341 -0.000004711 -0.000002637 -0.000001923 0.000020062 0.000032253 -0.000001858 -0.000024756 0.000006744 -0.000009108 -0.000004933 0.000003004 0.000007790 -0.000001043 0.000002645 -0.000001184 0.000049199 0.000040515 0.000000154 -0.000002020 0.000011418 -0.000005820 -0.000002527 0.000005414 0.000002945 -0.000003983 -0.000003193 -0.000024285 -0.000025854 -0.000022495 0.000011138 -0.000013179 -0.000012901 0.000021950 0.000000023 -0.000013805 -0.000007584 -0.000003133 -0.000005872 0.000004346 0.000018381 0.000011401 0.000007692 0.000005345 0.000002220 -0.000004308 -0.000001984 -0.000001107 0.000008768 0.000009561 -0.000008753 -0.000023687 0.000009300 0.000001549 -0.000006987 -0.000013273 -0.000011822 -0.000003287 0.000003114 -0.000018604 -0.000004210 -0.000001373 -0.000007645 -0.000004591 -0.000005967 -0.000009636 -0.000001041 0.000003425 -0.000003301 0.000004458 -0.000001675 0.000005151 0.000002266 -0.000002935 0.000000717 0.000001369 -0.000003182 0.000004124 -0.000000420 -0.000004074 0.000000190 -0.000001470 -0.000005173 0.000001265 0.000012130 0.000009613 0.000002907 0.000000850 -0.000000326 -0.000001079 -0.000004512 0.000005770 0.000002181 -0.000000621 0.000001241 -0.000004718 0.000001623 0.000003302 -0.000002221 258.20939999999985 AuxInfo=1/0/N:9,21,16,19,20,14,15,17,18,11,12,10,5,4,13,8,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:40O1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s2;s7;s8;s8;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000236588 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:9,21,16,19,20,14,15,17,18,11,12,10,5,4,13,8,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:40O1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s2;s7;s8;s8;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21724.inp" -scrdir="/scratch/" chk=000236588-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 000236588 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 16 14 12 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000343 0.000060 0.111388 0.027331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.374079e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.4465961436 248 580 248 74 74 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 40 40 40 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 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:9,21,16,19,20,14,15,17,18,11,12,10,5,4,13,8,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:40O1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s2;s7;s8;s8;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.184388 0.000000 2.446824 2.490995 0.000000 3.717448 1.476965 1.554062 0.000000 3.751780 1.480718 2.978771 2.425108 0.000000 1.266674 2.917819 1.543815 2.571397 2.598345 0.000000 2.428496 2.494661 2.606582 2.909537 1.523051 1.508806 0.000000 2.897200 3.837687 1.523164 2.537512 4.355098 2.579377 3.919089 0.000000 5.633923 1.476805 3.815987 2.458842 2.449158 4.369338 3.809753 4.985380 0.000000 2.800710 3.751012 3.820250 4.281937 2.576567 2.448180 1.373175 5.023297 4.956113 0.000000 3.953639 4.727821 2.548479 3.463836 5.493061 3.747691 5.089581 1.416476 5.755631 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4.623582 6.076497 4.635597 8.524341 6.191463 3.843521 9.588268 8.998446 2.466229 10.910360 10.391938 11.277303 1.410626 2.817585 0.000000 6.355092 6.880140 7.579332 7.757704 5.492954 6.219401 4.995089 8.773386 7.607141 3.797220 9.957045 8.949618 2.470430 11.137359 10.241897 11.270409 2.825622 1.410028 2.443788 0.000000 7.086871 6.840028 7.939497 7.929038 5.555979 6.736313 5.360568 9.268282 7.355902 4.332830 10.402799 9.588111 2.857753 11.665725 10.941116 11.914233 2.452585 2.447412 1.415067 1.414589 0.000000 2.905415 2.694960 1.111136 2.139145 3.384790 2.107003 2.988831 2.157108 3.981868 4.079442 2.621215 3.452133 5.357328 4.030876 4.612776 4.848348 5.735646 6.559638 7.132724 7.812246 8.066549 0.000000 4.576781 2.115103 2.176135 1.104643 3.380261 3.506809 3.947645 2.765134 2.616947 5.310765 3.273263 3.638540 6.387896 4.392221 4.668806 4.987250 6.536871 7.642810 7.844320 8.783730 8.877441 2.434911 0.000000 3.944988 2.160877 2.197973 1.121545 2.672516 2.925343 3.229810 2.761688 2.838580 4.551761 3.870511 2.984852 5.618191 4.853873 4.177365 4.982770 5.999377 6.695607 7.276802 7.854614 8.113955 3.077322 1.791354 0.000000 4.083014 2.150441 3.431389 2.702071 1.126246 3.045178 2.147519 4.568082 2.763486 3.071504 5.827745 4.744883 3.640330 6.965792 6.083873 7.078251 3.911291 4.670315 5.045051 5.646144 5.808947 4.101479 3.675740 2.459440 0.000000 4.591618 2.109906 3.966621 3.374094 1.099669 3.508969 2.182694 5.401375 2.618339 2.773435 6.475445 5.943533 2.907061 7.781119 7.340590 8.160724 2.598665 4.205641 3.748710 4.994628 4.812936 4.188173 4.202655 3.675059 1.779424 0.000000 6.000458 2.177430 4.283828 2.804494 2.771344 4.776639 4.211426 5.284282 1.119401 5.342989 6.168438 5.712285 5.810293 7.257704 6.871005 7.569947 5.561971 7.004691 6.545918 7.800907 7.601489 4.689460 3.016014 2.729920 2.613790 3.001556 0.000000 6.163434 2.119454 4.047642 2.691238 3.402138 4.916434 4.608271 5.050937 1.103896 5.817389 5.571846 5.861779 6.422731 6.723421 6.963869 7.347442 6.067136 7.769860 7.136408 8.626056 8.351285 4.055895 2.374031 3.203975 3.766174 3.634981 1.799777 0.000000 6.177430 2.121854 4.595906 3.408507 2.698840 4.925867 4.087350 5.895994 1.104730 5.019812 6.662339 6.626399 5.249832 7.927437 7.894752 8.478524 4.639998 6.569544 5.545023 7.232266 6.791977 4.626662 3.629818 3.839300 3.143224 2.394022 1.799101 1.787251 0.000000 2.330708 4.551066 4.026252 4.819258 3.513449 2.515563 2.082296 5.002116 5.866107 1.101884 6.091442 5.289161 2.186071 7.208203 6.539740 7.407015 3.436114 2.704813 4.601437 4.089528 4.871574 4.276043 5.829857 5.072482 3.937943 3.847363 6.257237 6.656553 6.020797 0.000000 4.324021 4.663780 2.745491 3.614343 5.576673 4.002692 5.218871 2.176506 5.650058 6.277932 1.097527 3.433150 7.638427 2.176958 3.914828 3.440456 8.090092 8.752806 9.488008 10.060566 10.395891 2.359827 3.278866 4.286431 6.093798 6.452477 6.235366 5.351456 6.464561 6.259895 0.000000 2.936528 4.451856 2.773991 3.295916 4.392102 2.880822 3.939887 2.180834 5.510758 4.852439 3.433692 1.096225 6.182058 3.918098 2.172611 3.440198 7.095613 6.866631 8.399609 8.202446 8.893575 3.818592 3.918143 2.765988 4.103068 5.474132 5.422351 5.891915 6.411670 4.783325 4.342330 0.000000 5.853241 6.809033 4.725185 5.503645 7.652550 5.860335 7.250359 3.451394 7.686321 8.274162 2.177992 3.918061 9.714163 1.095958 3.438652 2.179771 10.336974 10.683187 11.747218 12.053413 12.546284 4.708998 5.091747 5.791480 7.930197 8.635795 8.046503 7.327501 8.628684 8.091974 2.503262 5.013977 0.000000 4.918087 6.656463 4.736244 5.290161 6.829204 5.156025 6.386546 3.449362 7.573312 7.249081 3.913309 2.175468 8.612364 3.437217 1.096007 2.179346 9.573744 9.198933 10.882029 10.549179 11.328509 5.580836 5.514841 4.764597 6.515939 7.923273 7.421379 7.719765 8.578563 7.011580 5.010785 2.497553 4.346065 0.000000 6.092907 7.601019 5.465898 6.152122 8.153403 6.304579 7.713261 3.944213 8.481068 8.672171 3.442887 3.444053 10.123570 2.181432 2.182660 1.095877 10.963048 10.878939 12.347366 12.270544 12.954108 5.923148 5.986939 5.981767 8.104108 9.237010 8.541590 8.324330 9.513994 8.404747 4.346968 4.344530 2.514825 2.513128 0.000000 5.269449 3.785177 5.228351 5.057136 2.912948 4.468510 3.080588 6.721310 4.333567 2.808610 7.676420 7.395971 2.187348 9.044598 8.804508 9.549871 1.094948 3.440433 2.167875 3.919172 3.437987 5.138209 5.836390 5.551290 3.685090 2.055689 4.914697 5.187751 3.769721 3.770498 7.485154 6.969021 9.824891 9.432039 10.640680 0.000000 4.608007 6.265882 6.288591 6.767571 4.892916 4.785484 3.935479 7.249480 7.300088 2.673574 8.453344 7.267245 2.180056 9.506229 8.463716 9.515264 3.437684 1.096637 3.914131 2.174478 3.439815 6.653489 7.846291 6.787128 4.978086 4.842446 7.476917 8.272094 7.236218 2.490001 8.699533 6.513099 10.447453 8.709922 10.461292 4.348296 0.000000 7.466716 6.087570 7.680188 7.418246 5.121710 6.805933 5.354405 9.153332 6.306129 4.730151 10.153805 9.716569 3.454582 11.511030 11.123725 11.955907 2.172148 3.913041 1.095777 3.437881 2.179643 7.624997 8.190626 7.779156 5.593432 4.122005 6.700178 7.185701 5.504815 5.548935 9.970802 9.166736 12.307338 11.659771 13.039083 2.487969 5.009451 0.000000 7.027007 7.882133 8.448242 8.684878 6.465540 7.028996 5.898045 9.559071 8.626059 4.661463 10.764057 9.630817 3.458659 11.888459 10.868081 11.940130 3.921167 2.173519 3.438958 1.095574 2.180689 8.727953 9.735158 8.714618 6.527809 6.025294 8.762409 9.658869 8.280010 4.783101 10.922154 8.837162 12.820864 11.096111 12.905102 5.014523 2.499825 4.346654 0.000000 8.176788 7.818371 9.016170 8.954454 6.559339 7.829520 6.442424 10.355233 8.227849 5.428249 11.488130 10.666754 3.953297 12.756654 12.017953 13.003227 3.445052 3.441267 2.182855 2.182708 1.095547 9.128856 9.883706 9.126069 6.775864 5.754993 8.443415 9.217794 7.586386 5.944386 11.465765 9.954332 13.634653 12.386345 14.041919 4.340505 4.345782 2.513983 2.516321 0.000000 C19H19NO 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 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:9,21,16,19,20,14,15,17,18,11,12,10,5,4,13,8,7,3,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:40O1NCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s2;s7;s8;s8;s10;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7300050 0.1359064 0.1206394 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= 13530 NPrTT= 69133 LenC2= 11557 LenP2D= 36689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.79D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.883266010929 -863.987391108977 -0.104125098048 -864.059467559619 -0.072076450641 -861.885774966006 2.173692593613 -863.916285062239 -2.030510096233 -864.172835492878 -0.256550430639 -864.191354135624 -0.018518642746 -864.195642867758 -0.004288732134 -864.195998324852 -0.000355457094 -864.196016410104 -0.000018085252 -864.196019325276 -0.000002915172 -864.195963925125 0.000055400151 -864.195971249403 -0.000007324279 -864.195970638097 0.000000611306 -864.195971315621 -0.000000677524 -864.195971325399 -0.000000009778 -864.195971325957 -0.000000000558 -864.195971326091 -0.000000000134 -864.195971326094 -0.000000000004 -864.195971326 19 8.596933740236e+02 -5.023791298303e+03 1.792455356810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 7.95D+02 2.11D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.60D+02 2.10D+00. 120 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.86D-01 6.80D-02. 120 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.82D-04 1.16D-03. 78 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.44D-08 1.75D-05. 6 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 5.05D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.77D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 566 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.922 4.266 186.231 9.427 -20.929 138.600 586.649 17.057 355.737 25.442 -66.501 267.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4745.400S 2017-12-16T01:16:18.000+01:00 -18.74743 -14.00064 -9.98394 -9.93275 -9.92882 -9.92877 -9.92222 -9.91924 -9.91882 -9.91668 -9.91654 -9.91619 -9.91597 -9.91558 -9.91492 -9.91190 -9.90157 -9.90100 -9.90069 -9.90042 -9.89890 -0.94315 -0.85529 -0.78899 -0.77472 -0.73895 -0.72169 -0.69033 -0.68369 -0.66893 -0.65866 -0.63774 -0.61076 -0.57396 -0.55736 -0.54481 -0.54285 -0.53308 -0.51237 -0.47510 -0.45720 -0.45417 -0.43971 -0.43081 -0.42253 -0.41277 -0.40872 -0.40694 -0.39059 -0.38697 -0.38259 -0.37812 -0.36880 -0.36494 -0.36395 -0.36195 -0.34795 -0.33984 -0.33502 -0.33061 -0.31894 -0.31362 -0.31026 -0.30421 -0.30281 -0.29063 -0.28938 -0.26237 -0.23586 -0.22088 -0.21516 -0.21019 -0.19630 -0.17502 -0.10145 -0.04707 -0.04029 -0.03275 -0.03153 0.01268 0.06503 0.08601 0.09090 0.09272 0.09796 0.10267 0.10917 0.11568 0.12172 0.12433 0.12698 0.13310 0.13572 0.13791 0.14051 0.14410 0.14553 0.15716 0.16297 0.16723 0.17003 0.17842 0.18389 0.18887 0.19529 0.19985 0.20739 0.21214 0.21913 0.22905 0.23082 0.23832 0.24345 0.25534 0.25872 0.26370 0.26558 0.27562 0.27740 0.28539 0.28844 0.29335 0.29632 0.30182 0.30744 0.31646 0.32378 0.33386 0.34006 0.34498 0.34742 0.35211 0.35428 0.35632 0.35984 0.36194 0.37384 0.37527 0.37742 0.38433 0.38717 0.38808 0.39831 0.40291 0.41145 0.41298 0.42033 0.42213 0.42942 0.43152 0.43691 0.43880 0.44963 0.46228 0.47449 0.48082 0.48914 0.49582 0.50007 0.50483 0.51486 0.51955 0.54603 0.55304 0.56946 0.57089 0.58295 0.60220 0.60758 0.61256 0.61927 0.62748 0.63296 0.63597 0.66207 0.66634 0.67170 0.70772 0.72580 0.73812 0.74967 0.76848 0.80315 0.82506 0.83107 0.85615 0.85968 0.88272 0.89573 0.90549 0.91684 0.92221 0.93353 0.93692 0.95750 0.96358 0.96750 0.99127 1.00368 1.01788 1.03016 1.03792 1.05205 1.06669 1.08764 1.09857 1.10544 1.11824 1.12731 1.14456 1.15474 1.17541 1.18164 1.20631 1.22222 1.24188 1.25383 1.26270 1.31026 1.34258 1.39074 1.39675 1.47570 1.48956 1.53661 1.55163 1.70609 22.29686 22.36909 22.46153 22.52827 22.54183 22.54924 22.56009 22.56323 22.59942 22.60905 22.64192 22.65373 22.66321 22.67069 22.69058 22.72147 22.76395 22.77191 22.78482 31.53270 41.56197 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 36 37 38 39 40 O N C C C C 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 H H H H -0.191717 -0.064788 -0.346210 -0.443311 -0.520792 -0.027998 0.346106 0.541034 -0.630358 -0.422795 -0.450188 -0.370609 0.401694 -0.227408 -0.245946 -0.245543 -0.378527 -0.385807 -0.241211 -0.235788 -0.237492 0.261190 0.239595 0.203306 0.203646 0.238205 0.191720 0.233221 0.226894 0.269664 0.229527 0.232184 0.223594 0.222939 0.226638 0.239590 0.243712 0.229048 0.230528 0.232453 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 19 20 21 O N C C C C C C C C C C C C C C C C C C C -0.191717 -0.064788 -0.085020 -0.000410 -0.078941 -0.027998 0.346106 0.541034 0.021477 -0.153131 -0.220661 -0.138425 0.401694 -0.003814 -0.023006 -0.018905 -0.138938 -0.142095 -0.012163 -0.005260 -0.005039 0.00000 7.34548825e-01 1.19496496e+00 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