Gaussian 09 GINC-KIMIK2027 CBGUSER 000224534 EM64L-G09RevD.01 2-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 246.19869999999986 0 1 AuxInfo=1/0/N:6,7,19,20,18,16,17,12,13,10,15,8,11,9,5,4,14,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43ONCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s2s9;s5;s5;s1s9;s10s14;s12;s13;s16s17;s2;s2;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26003.inp" -scrdir="/scratch/" chk=000224534.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 000224534 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 16 14 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 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 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 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 1 1 1 1 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 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 R43 R44 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 20 20 20 14 43 11 19 20 4 5 6 7 8 10 12 13 21 22 23 24 25 26 9 27 11 14 15 28 29 30 16 31 17 32 15 33 18 34 18 35 36 37 38 39 40 41 42 1.381 0.9866 1.5032 1.4935 1.4944 1.5299 1.5322 1.542 1.5422 1.4103 1.3971 1.4064 1.4008 1.0944 1.0967 1.0961 1.0967 1.0944 1.0956 1.394 1.0957 1.5064 1.4133 1.4008 1.0895 1.1152 1.1151 1.3955 1.0899 1.3995 1.0885 1.3964 1.0845 1.3994 1.0884 1.3964 1.0884 1.0872 1.1031 1.0995 1.1007 1.1018 1.0995 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 14 11 11 19 4 4 4 5 5 6 3 3 8 3 3 12 3 3 3 21 21 22 3 3 3 24 24 25 4 4 9 8 8 11 4 4 15 2 2 2 9 9 29 5 5 16 5 5 17 1 1 9 10 10 14 12 12 18 13 13 18 16 16 17 2 2 2 37 37 38 2 2 2 40 40 41 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 43 19 20 20 5 6 7 6 7 7 8 10 10 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 27 27 11 14 14 15 28 28 9 29 30 29 30 30 16 31 31 17 32 32 9 15 15 14 33 33 18 34 34 18 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 111.6383 110.8145 109.8582 110.2235 109.7661 106.591 112.8693 112.6195 106.227 108.8745 118.3944 122.4663 119.111 119.1045 121.9826 118.8695 111.9291 111.4888 110.7721 107.964 107.3835 107.0785 110.7059 111.8158 111.5885 107.2456 107.0154 108.2452 121.5899 119.8899 118.5192 121.665 117.6477 120.681 120.8426 120.8136 118.3437 110.3183 108.0912 113.0615 108.5182 110.1873 106.4762 120.6048 119.7582 119.6357 120.4609 120.5775 118.9615 115.9453 122.0085 122.0462 118.7613 120.2061 121.0325 120.1793 119.8815 119.9392 120.3421 119.6668 119.9912 119.5408 120.1707 120.2885 108.8129 114.9102 108.9647 108.0321 107.2858 108.5749 108.8376 115.0557 109.0044 108.2226 106.9234 108.4977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 19 19 19 20 20 20 11 11 11 20 20 20 11 11 11 19 19 19 5 5 6 6 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 3 3 8 8 3 3 13 13 3 3 12 12 4 4 27 27 8 8 8 14 14 14 8 8 11 11 4 4 28 28 5 5 31 31 5 5 32 32 1 1 9 9 12 12 34 34 13 13 35 35 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 11 11 11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 9 15 9 29 30 9 29 30 37 38 39 37 38 39 40 41 42 40 41 42 8 10 8 10 8 10 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 27 9 27 15 28 15 28 16 31 16 31 17 32 17 32 11 14 11 14 2 29 30 2 29 30 1 15 1 15 14 33 14 33 18 34 18 34 18 35 18 35 10 33 10 33 17 36 17 36 16 36 16 36 -179.8205 0.2837 -68.4336 173.0601 55.4558 169.5271 51.0209 -66.5835 59.6548 -61.5954 176.3341 -178.5198 60.2301 -61.8405 -178.1422 60.2422 -61.8596 59.4675 -62.1481 175.7501 -50.154 131.7965 72.0889 -105.9606 -168.438 13.5125 -44.0108 138.4139 -162.5935 19.8312 78.3115 -99.2638 174.5076 -64.4412 54.6952 -65.0669 55.9843 175.1207 52.474 173.5252 -67.3385 176.2307 -64.2516 57.1525 55.8982 175.416 -63.18 -65.624 53.8937 175.2978 -178.377 1.2576 -0.2606 179.374 178.472 -1.3881 0.4359 -179.4242 -178.2065 2.2145 -0.555 179.866 178.1831 -1.7887 0.6023 -179.3695 -179.0929 0.0017 1.2676 -179.6378 -48.588 69.6567 -174.1224 132.3445 -109.4107 6.8102 -179.8064 0.0893 -0.7025 179.1933 -0.3476 179.7895 179.5159 -0.3471 0.1992 -179.7485 179.7787 -0.169 -0.2965 179.6993 179.6758 -0.3284 179.9702 -0.168 0.0807 179.9425 0.1162 -179.8787 -179.9362 0.069 -0.0682 179.9266 179.936 -0.0692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12523 LenP2D= 39967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.95D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00228 0.00297 0.00358 0.00455 0.00460 0.00489 0.00660 0.01241 0.01382 0.01489 0.01664 0.01986 0.02018 0.02048 0.02055 0.02078 0.02090 0.02101 0.02105 0.02107 0.02111 0.02116 0.02121 0.02122 0.02128 0.02167 0.02208 0.04768 0.05303 0.05310 0.05320 0.05577 0.05604 0.05651 0.05918 0.06290 0.06827 0.06910 0.07205 0.07290 0.09914 0.13418 0.14332 0.15265 0.15626 0.15953 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16014 0.16049 0.16056 0.16064 0.16143 0.16198 0.16489 0.17944 0.18570 0.21986 0.22002 0.22337 0.23066 0.23425 0.23796 0.23999 0.24671 0.25013 0.25224 0.25413 0.28127 0.28333 0.29220 0.29469 0.30665 0.32007 0.32075 0.32451 0.32560 0.33239 0.33376 0.33495 0.33544 0.33629 0.33703 0.33779 0.34058 0.34084 0.34141 0.34192 0.34250 0.34318 0.34480 0.34840 0.34923 0.35002 0.35024 0.35120 0.35195 0.35481 0.40991 0.41439 0.41538 0.41846 0.44271 0.45200 0.45284 0.45626 0.45814 0.45888 0.46290 0.47947 0.48756 0.50176 RFO step: Lambda=-2.93514719D-07. 1 2 3 0.00219176 0.00000213 0.00000000 0.00000146 0.00000029 0.00000029 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 R43 R44 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 A73 A74 A75 A76 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 2.67192 1.86927 2.80113 2.79158 2.78753 2.92854 2.93174 2.94310 2.94399 2.68454 2.67323 2.68675 2.67842 2.08989 2.08746 2.08730 2.08704 2.09006 2.08761 2.66365 2.07210 2.88257 2.68428 2.67191 2.06738 2.09538 2.11025 2.66482 2.07242 2.67474 2.06848 2.66665 2.07606 2.67464 2.07165 2.66762 2.07189 2.07102 2.08560 2.11641 2.08806 2.08833 2.11684 2.08767 1.92681 1.96310 1.96393 1.95677 1.91814 1.87872 1.95924 1.95950 1.86997 1.87918 2.07934 2.14815 2.05519 2.07962 2.14490 2.05753 1.94675 1.94911 1.91000 1.89321 1.88094 1.88145 1.91205 1.94290 1.94984 1.88258 1.87795 1.89617 2.14285 2.10630 2.03403 2.12296 2.05827 2.10151 2.10908 2.10519 2.06891 1.97128 1.87804 1.96086 1.89638 1.90318 1.84890 2.11698 2.07971 2.08634 2.11281 2.09795 2.07241 2.04280 2.13372 2.10663 2.09431 2.09227 2.09660 2.09788 2.09089 2.09440 2.10114 2.08772 2.09433 2.08001 2.10136 2.10180 1.91607 1.97176 1.91419 1.88396 1.88774 1.88802 1.91090 1.98249 1.91638 1.88079 1.88432 1.88621 -3.10764 0.04313 -1.26876 2.92147 0.89301 2.78422 0.69128 -1.33719 0.97300 -1.13074 3.04485 -3.07621 1.10323 -1.00436 -3.06922 1.11078 -1.00333 0.98043 -1.12276 3.04632 -0.94826 2.22842 1.19070 -1.91580 -3.02752 0.14916 -0.85805 2.33594 -2.94850 0.24549 1.27511 -1.81409 3.05813 -1.10336 0.97844 -1.11179 1.00991 3.09170 0.94232 3.06401 -1.13738 3.09438 -1.10816 1.01514 0.98709 3.06774 -1.09215 -1.12412 0.95653 3.07983 -3.10267 0.04249 0.00570 -3.13233 3.10858 -0.03683 0.00162 3.13940 -3.08897 0.07201 0.00285 -3.11936 3.08933 -0.05779 -0.00050 3.13558 -3.12033 -0.01075 0.01784 3.12742 -0.46510 1.61728 -2.65828 2.70928 -1.49152 0.51610 -3.12395 0.00862 -0.01395 3.11861 -0.00351 3.13560 -3.14137 -0.00226 -0.00145 -3.13796 3.12069 -0.01582 -0.00328 3.13674 -3.13943 0.00059 3.13033 -0.00877 -0.00175 -3.14085 -0.00234 -3.13804 3.13415 -0.00155 0.00467 3.14037 -3.13534 0.00036 0.00016 0.00003 0.00004 -0.00005 0.00000 -0.00010 -0.00006 0.00007 0.00006 -0.00005 0.00006 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00004 -0.00013 -0.00008 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00007 -0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00062 -0.00051 -0.00027 -0.00021 -0.00010 0.00144 0.00140 0.00163 0.00091 0.00087 0.00110 0.00077 0.00171 0.00099 0.00193 0.00062 0.00157 -0.00052 -0.00056 -0.00055 -0.00059 -0.00052 -0.00056 -0.00120 -0.00116 -0.00117 -0.00086 -0.00082 -0.00083 -0.00081 -0.00077 -0.00078 0.00061 0.00064 0.00060 0.00029 0.00032 0.00028 0.00018 0.00021 0.00016 0.00062 0.00183 -0.00028 0.00093 -0.00064 -0.00082 0.00029 0.00011 0.00010 0.00005 0.00014 0.00009 -0.00008 -0.00021 -0.00012 -0.00025 -0.00013 0.00023 -0.00129 -0.00093 0.00093 0.00135 0.00129 0.00055 0.00097 0.00091 -0.00034 -0.00020 0.00003 0.00016 -0.00027 -0.00026 -0.00010 -0.00008 -0.00004 0.00000 0.00001 0.00005 0.00001 -0.00008 0.00014 0.00005 0.00037 0.00035 0.00023 0.00021 -0.00008 -0.00009 -0.00012 -0.00013 0.00010 0.00011 0.00019 0.00020 0.00040 0.00010 0.00022 -0.00004 0.00009 -0.00037 -0.00026 0.00034 0.00031 -0.00007 0.00017 -0.00006 0.00008 -0.00005 -0.00006 -0.00003 -0.00004 -0.00004 -0.00005 0.00008 0.00003 -0.00012 -0.00034 -0.00018 0.00001 -0.00013 0.00009 0.00000 0.00002 -0.00015 -0.00001 0.00000 0.00005 -0.00009 -0.00001 0.00003 0.00000 -0.00001 -0.00007 0.00020 -0.00005 -0.00003 0.00027 -0.00008 -0.00047 0.00038 -0.00017 -0.00002 0.00039 -0.00018 -0.00026 0.00011 0.00003 -0.00011 0.00013 -0.00007 -0.00010 0.00007 -0.00002 -0.00005 -0.00025 -0.00012 -0.00018 0.00028 0.00009 0.00021 -0.00010 -0.00029 -0.00018 0.00022 0.00018 0.00021 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00011 0.00016 -0.00042 0.00007 -0.00020 0.00030 0.00003 -0.00006 0.00002 0.00002 -0.00011 0.00009 -0.00004 0.00000 0.00004 0.00004 -0.00008 0.00004 0.00000 -0.00008 0.00008 0.00002 0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00020 -0.00006 -0.00010 -0.00009 0.00027 -0.00021 0.00025 -0.00013 0.00011 -0.00026 0.00025 -0.00021 -0.00203 -0.00225 0.00044 0.00017 -0.00006 0.00029 0.00002 -0.00021 -0.00056 -0.00054 -0.00016 -0.00048 -0.00046 -0.00009 0.00065 0.00089 0.00117 0.00028 0.00052 0.00080 0.00057 0.00155 0.00083 0.00181 0.00044 0.00142 -0.00082 -0.00067 -0.00093 -0.00079 -0.00088 -0.00073 -0.00157 -0.00147 -0.00141 -0.00113 -0.00104 -0.00097 -0.00110 -0.00101 -0.00095 0.00102 0.00104 0.00097 0.00067 0.00069 0.00062 0.00059 0.00061 0.00054 0.00108 0.00187 0.00015 0.00094 -0.00107 -0.00126 -0.00011 -0.00029 0.00057 0.00062 0.00043 0.00049 -0.00056 -0.00080 -0.00042 -0.00066 -0.00037 0.00009 -0.00113 -0.00067 0.00094 0.00126 0.00155 0.00047 0.00079 0.00108 -0.00059 -0.00038 -0.00014 0.00007 -0.00018 -0.00011 0.00000 0.00007 -0.00010 -0.00009 -0.00016 -0.00015 0.00009 0.00000 0.00032 0.00024 0.00065 0.00058 0.00043 0.00036 -0.00025 -0.00028 -0.00026 -0.00029 0.00026 0.00029 0.00034 0.00037 2.67232 1.86937 2.80135 2.79154 2.78763 2.92817 2.93148 2.94344 2.94431 2.68447 2.67340 2.68669 2.67850 2.08983 2.08739 2.08727 2.08699 2.09002 2.08756 2.66373 2.07213 2.88244 2.68394 2.67174 2.06738 2.09525 2.11034 2.66482 2.07244 2.67459 2.06847 2.66664 2.07611 2.67454 2.07164 2.66765 2.07188 2.07100 2.08553 2.11661 2.08801 2.08830 2.11710 2.08759 1.92634 1.96348 1.96376 1.95675 1.91854 1.87854 1.95899 1.95961 1.86999 1.87908 2.07947 2.14808 2.05509 2.07969 2.14487 2.05748 1.94650 1.94898 1.90982 1.89348 1.88104 1.88165 1.91194 1.94261 1.94967 1.88280 1.87813 1.89637 2.14289 2.10626 2.03402 2.12297 2.05826 2.10152 2.10906 2.10524 2.06888 1.97140 1.87821 1.96044 1.89646 1.90298 1.84920 2.11701 2.07965 2.08636 2.11283 2.09784 2.07250 2.04277 2.13372 2.10666 2.09435 2.09219 2.09664 2.09788 2.09082 2.09448 2.10116 2.08773 2.09429 2.08000 2.10142 2.10176 1.91626 1.97170 1.91409 1.88387 1.88801 1.88781 1.91115 1.98236 1.91648 1.88052 1.88457 1.88601 -3.10967 0.04088 -1.26832 2.92165 0.89295 2.78452 0.69130 -1.33740 0.97244 -1.13128 3.04469 -3.07669 1.10277 -1.00445 -3.06857 1.11166 -1.00217 0.98071 -1.12224 3.04712 -0.94769 2.22998 1.19154 -1.91398 -3.02708 0.15059 -0.85887 2.33527 -2.94943 0.24470 1.27423 -1.81482 3.05656 -1.10483 0.97703 -1.11292 1.00887 3.09073 0.94122 3.06301 -1.13832 3.09540 -1.10712 1.01611 0.98776 3.06843 -1.09153 -1.12353 0.95714 3.08037 -3.10159 0.04436 0.00585 -3.13139 3.10751 -0.03809 0.00152 3.13911 -3.08840 0.07263 0.00328 -3.11887 3.08877 -0.05859 -0.00092 3.13491 -3.12070 -0.01066 0.01671 3.12675 -0.46417 1.61854 -2.65673 2.70975 -1.49073 0.51719 -3.12454 0.00824 -0.01409 3.11868 -0.00369 3.13549 -3.14136 -0.00219 -0.00155 -3.13805 3.12053 -0.01597 -0.00319 3.13675 -3.13911 0.00083 3.13098 -0.00819 -0.00132 -3.14049 -0.00259 -3.13832 3.13389 -0.00184 0.00493 3.14066 -3.13500 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000024 0.008584 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.707987e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 20 20 20 14 43 11 19 20 4 5 6 7 8 10 12 13 21 22 23 24 25 26 9 27 11 14 15 28 29 30 16 31 17 32 15 33 18 34 18 35 36 37 38 39 40 41 42 1.4139 0.9892 1.4823 1.4772 1.4751 1.5497 1.5514 1.5574 1.5579 1.4206 1.4146 1.4218 1.4174 1.1059 1.1046 1.1046 1.1044 1.106 1.1047 1.4095 1.0965 1.5254 1.4205 1.4139 1.094 1.1088 1.1167 1.4102 1.0967 1.4154 1.0946 1.4111 1.0986 1.4154 1.0963 1.4116 1.0964 1.0959 1.1037 1.12 1.105 1.1051 1.1202 1.1047 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 A73 A74 A75 A76 14 11 11 19 4 4 4 5 5 6 3 3 8 3 3 12 3 3 3 21 21 22 3 3 3 24 24 25 4 4 9 8 8 11 4 4 15 2 2 2 9 9 29 5 5 16 5 5 17 1 1 9 10 10 14 12 12 18 13 13 18 16 16 17 2 2 2 37 37 38 2 2 2 40 40 41 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 43 19 20 20 5 6 7 6 7 7 8 10 10 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 27 27 11 14 14 15 28 28 9 29 30 29 30 30 16 31 31 17 32 32 9 15 15 14 33 33 18 34 34 18 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 110.3982 112.4773 112.5247 112.1145 109.9015 107.6428 112.2562 112.271 107.1412 107.6693 119.1373 123.0799 117.7536 119.1532 122.8936 117.888 111.5406 111.6756 109.4348 108.4728 107.7701 107.7989 109.5522 111.32 111.7178 107.8639 107.5986 108.6423 122.7763 120.6821 116.5413 121.6367 117.9301 120.4077 120.8415 120.6184 118.5397 112.9461 107.6039 112.3491 108.6548 109.044 105.9341 121.2943 119.1583 119.5382 121.0552 120.2035 118.7406 117.0439 122.2532 120.7008 119.9951 119.8783 120.1264 120.1997 119.7993 120.0004 120.3866 119.6173 119.996 119.1757 120.399 120.4244 109.7825 112.9737 109.675 107.9428 108.1595 108.1753 109.4864 113.5885 109.8004 107.7613 107.9637 108.0722 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 19 19 19 20 20 20 11 11 11 20 20 20 11 11 11 19 19 19 5 5 6 6 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 3 3 8 8 3 3 13 13 3 3 12 12 4 4 27 27 8 8 8 14 14 14 8 8 11 11 4 4 28 28 5 5 31 31 5 5 32 32 1 1 9 9 12 12 34 34 13 13 35 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 14 14 11 11 11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 9 15 9 29 30 9 29 30 37 38 39 37 38 39 40 41 42 40 41 42 8 10 8 10 8 10 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 27 9 27 15 28 15 28 16 31 16 31 17 32 17 32 11 14 11 14 2 29 30 2 29 30 1 15 1 15 14 33 14 33 18 34 18 34 18 35 18 35 10 33 10 33 17 36 17 36 16 36 16 -178.0547 2.4712 -72.6948 167.3881 51.1655 159.5243 39.6072 -76.6154 55.7488 -64.7867 174.4571 -176.2539 63.2106 -57.5455 -175.8531 63.6428 -57.4868 56.1747 -64.3294 174.541 -54.3315 127.6791 68.2224 -109.767 -173.4641 8.5465 -49.1627 133.8394 -168.9366 14.0655 73.0583 -103.9396 175.2181 -63.2178 56.0602 -63.7008 57.8633 177.1414 53.9909 175.5551 -65.1669 177.2949 -63.4926 58.1632 56.5562 175.7687 -62.5755 -64.4073 54.8052 176.461 -177.7698 2.4343 0.3266 -179.4694 178.1085 -2.1102 0.0929 179.8742 -176.9847 4.1257 0.1634 -178.7262 177.0054 -3.3108 -0.0284 179.6554 -178.7817 -0.6158 1.0222 179.188 -26.6485 92.6632 -152.3084 155.2305 -85.4578 29.5706 -178.9889 0.4938 -0.7995 178.6832 -0.2013 179.6564 -179.9871 -0.1293 -0.0833 -179.7916 178.8021 -0.9062 -0.1878 179.7221 -179.8761 0.0338 179.3549 -0.5025 -0.1003 -179.9577 -0.1342 -179.7964 179.5736 -0.0887 0.2678 179.93 -179.6417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 246.19869999999986 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3.728120 2.581580 7.419050 7.124704 6.407430 8.850074 8.583824 9.372724 1.798312 0.000000 5.742120 2.121861 5.753322 5.210917 6.025582 5.156613 7.236963 4.052577 4.041596 6.152343 3.410616 6.767216 6.084910 5.222714 6.163101 7.473781 6.860093 7.522956 1.104953 2.684405 5.914421 4.151295 5.310541 7.770022 7.427311 7.857440 3.484035 7.110660 4.210284 3.743310 7.029988 5.835958 7.124165 8.208466 7.190696 8.286875 1.788607 1.802010 0.000000 6.188872 2.117716 6.770687 6.162894 6.546006 6.603750 8.318485 4.790961 4.588400 7.153346 3.408995 6.882712 6.536781 5.879382 7.038970 7.200598 6.867432 7.198418 2.670262 1.105098 7.340915 5.614916 7.030378 8.845185 8.756935 8.714034 4.070283 8.197561 3.568687 3.881930 7.175952 6.592246 8.017239 7.720515 7.159946 7.717046 3.666657 3.100945 2.428211 0.000000 5.205065 2.180176 7.372492 6.415472 7.350806 7.372166 8.845905 5.003644 4.288523 7.103650 2.808307 7.515238 7.647112 5.300222 6.635995 7.959280 8.082407 8.238855 2.803106 1.120181 8.268235 6.501135 7.617758 9.546825 9.173001 9.125549 4.639734 8.193941 2.895515 2.806979 7.552369 7.805266 7.469294 8.331816 8.541049 8.802288 3.818092 2.675984 3.139682 1.797582 0.000000 5.348048 2.121418 6.596486 5.788664 6.246690 6.841650 8.067291 4.400052 3.972953 6.633133 2.695907 6.216984 6.493381 5.155668 6.373129 6.445982 6.710769 6.694615 3.401720 1.104745 7.670449 6.023527 7.314208 8.695053 8.587528 8.239031 3.875633 7.697085 2.304108 3.283192 6.340051 6.833234 7.296463 6.746664 7.192879 7.165366 4.226082 3.809966 3.670309 1.787389 1.800849 0.000000 0.989177 5.205552 6.253213 4.715778 7.041386 6.905612 6.856897 4.409952 3.253701 3.930564 3.821583 6.878341 8.251962 1.988111 2.526231 7.946629 9.165532 9.038311 5.533917 6.181209 7.984285 6.897612 6.594223 7.948506 6.705542 6.698292 5.352280 4.630349 4.107941 3.381017 6.097346 8.638555 2.355771 8.083237 10.124378 9.915352 5.162654 5.445776 6.628092 7.172267 6.154037 6.324600 0.000000 0.4289332 0.2324816 0.1896358 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= 243 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12503 LenP2D= 39796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.02D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.154222048159 -828.284675690159 -0.130453642000 -828.510555467438 -0.225879777279 -828.515195431535 -0.004639964096 -828.535679103364 -0.020483671829 -828.536579099892 -0.000899996528 -828.536614569898 -0.000035470007 -828.536626488321 -0.000011918423 -828.536745670017 -0.000119181696 -828.536745728838 -0.000000058821 -828.536746127557 -0.000000398719 -828.536746344859 -0.000000217301 -828.536746365002 -0.000000020143 -828.536746365765 -0.000000000763 -828.536746365884 -0.000000000119 -828.536746365912 -0.000000000028 -828.536746366 16 8.249315546336e+02 -5.014940801594e+03 1.817556851497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15387526e-01 -5.99495446e-01 -2.35837093e-02 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 8 7 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 1 1 1 1 0.022532584 -0.003542712 0.010721225 0.015333540 0.002468428 0.007013004 -0.000773605 -0.001405281 -0.001450987 -0.007482696 0.003444732 -0.002113805 0.006126131 -0.003907734 -0.005543659 -0.000250362 0.002524955 -0.003533834 -0.001482348 -0.003211557 -0.000800299 -0.004216601 0.004106894 -0.002169263 0.003690699 -0.003476791 0.002292200 -0.002096226 -0.009663633 -0.001327420 -0.001751933 0.007502884 0.000875414 0.001331601 -0.004662770 0.003330552 -0.001450322 0.002041322 -0.006228311 -0.003587368 0.004606773 -0.000902809 -0.002674709 0.000457633 -0.001865025 -0.000212825 -0.001901471 0.009226044 -0.005431683 0.006811281 -0.004424376 -0.005407780 0.006401491 0.005666888 -0.016379379 0.000891493 -0.002072172 -0.015963113 -0.000211989 -0.006916418 -0.006462572 0.000398512 -0.004161736 0.002367469 0.004796329 0.000622122 0.002838938 -0.004971155 -0.001390395 -0.004023312 0.002849072 -0.002259814 0.003472364 -0.005074340 -0.004789337 -0.000447248 -0.002378705 0.005703109 0.001203334 0.000157222 0.000442199 -0.002444574 -0.001973944 -0.000431140 0.001928969 0.001315385 -0.004284686 -0.000630528 0.001225836 -0.002250855 0.002832597 -0.002617766 0.001245174 0.000787771 0.000657692 -0.003803060 0.003929838 -0.008092794 0.001571683 -0.000071664 -0.000632378 0.005371371 -0.002986092 0.004088694 -0.002124288 -0.003173407 0.003911964 0.003366460 0.000076162 -0.000851888 0.000053689 0.009916695 -0.001084896 0.005074271 0.000382187 0.002579632 -0.001512836 0.000952140 0.001174975 -0.002086701 0.010038439 -0.003421140 0.003250621 -0.000813188 -0.000014721 0.002663741 0.000472077 -0.001315536 -0.000046540 0.022532584 0.004914952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.544414163662 -828.544612647016 -0.000198483355 -828.544612091946 0.000000555071 -828.544643547536 -0.000031455590 -828.544643587198 -0.000000039662 -828.544643895314 -0.000000308116 -828.544644003079 -0.000000107765 -828.544644015314 -0.000000012235 -828.544644015487 -0.000000000174 -828.544644015575 -0.000000000088 -828.544644015587 -0.000000000012 -828.544644016 11 8.241639690524e+02 -4.984393424527e+03 1.802709083046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788863 -13.982694 -9.958620 -9.919775 -9.912885 -9.904995 -9.903729 -9.903114 -9.902549 -9.900397 -9.900250 -9.898198 -9.897522 -9.896924 -9.896492 -9.894225 -9.892350 -9.887483 -9.881145 -9.879854 -0.964592 -0.829312 -0.780274 -0.764159 -0.728737 -0.688115 -0.665133 -0.660245 -0.648777 -0.628180 -0.620783 -0.610694 -0.563734 -0.556484 -0.534814 -0.531059 -0.510786 -0.486804 -0.480438 -0.454441 -0.429508 -0.421384 -0.412200 -0.399940 -0.396595 -0.391374 -0.389846 -0.384241 -0.378755 -0.364255 -0.358060 -0.354888 -0.347546 -0.339754 -0.337178 -0.334005 -0.327642 -0.320120 -0.315463 -0.313497 -0.311344 -0.310341 -0.300252 -0.294811 -0.288229 -0.279492 -0.271128 -0.270113 -0.217235 -0.215053 -0.207726 -0.185021 -0.153915 -0.033207 -0.029132 -0.025652 -0.016432 0.033731 0.080568 0.082678 0.096198 0.096595 0.101775 0.107557 0.114237 0.115615 0.119891 0.128361 0.136525 0.140697 0.142474 0.146310 0.147518 0.152431 0.158710 0.161871 0.164549 0.170797 0.172858 0.178345 0.182248 0.185780 0.193086 0.196705 0.201882 0.206624 0.210110 0.214437 0.217799 0.225565 0.231035 0.241746 0.244283 0.256626 0.257122 0.265001 0.268343 0.272201 0.277983 0.286299 0.289332 0.299696 0.302420 0.308427 0.314583 0.326113 0.327707 0.337469 0.341388 0.349434 0.354861 0.357961 0.365331 0.369236 0.374510 0.377867 0.379232 0.384135 0.386228 0.395634 0.403973 0.405329 0.416253 0.419974 0.422055 0.429065 0.432537 0.441066 0.447345 0.451172 0.452475 0.466485 0.482414 0.484297 0.493336 0.497853 0.508534 0.514278 0.527266 0.545906 0.552314 0.573986 0.589424 0.601726 0.612452 0.628722 0.634186 0.638386 0.652563 0.658191 0.669226 0.678547 0.689633 0.716643 0.717699 0.728922 0.734959 0.769792 0.791588 0.807682 0.825345 0.852415 0.876100 0.881966 0.902540 0.914394 0.931595 0.937143 0.945387 0.957282 0.969992 0.977213 0.997533 1.002558 1.020440 1.030678 1.033594 1.054784 1.060210 1.083519 1.084622 1.098621 1.107990 1.118876 1.130178 1.144402 1.148673 1.155218 1.164259 1.166756 1.182333 1.186257 1.220246 1.230843 1.244744 1.282379 1.301407 1.341898 1.367212 1.385324 1.457308 1.485130 1.509486 1.524358 1.566087 1.735798 22.316288 22.394332 22.542909 22.565663 22.570191 22.576978 22.600992 22.605419 22.621752 22.640647 22.659749 22.683416 22.698666 22.719494 22.749393 22.762444 22.792486 22.822054 31.532815 41.525140 29.117023 22.050174 15.955665 15.958808 15.957380 15.955115 15.957778 15.953752 15.954291 15.957666 15.954546 15.954482 15.955612 15.955523 15.956307 15.954522 15.954303 15.952396 15.955893 15.956002 2.577431 1.743769 1.453773 1.525233 1.468371 1.561887 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0.06385 0.13664 0.05916 -0.14194 0.10307 -0.02512 0.01990 0.01015 -0.00491 0.31254 0.00161 0.01118 -0.02358 0.02320 0.00382 -0.01312 0.00686 -0.03189 0.03053 0.05331 -0.01895 0.01310 -0.00177 -0.06186 0.00798 -0.01436 -0.00133 0.01504 -0.00710 -0.00854 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 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 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 41 H 1S 2S 42 H 1S 2S 43 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 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 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|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85945 0.94722 0.89868 1.09788 1.09226 1.26394 0.36062 0.29723 0.49106 1.15939 0.83096 0.83202 0.72424 1.22204 0.89498 0.89438 0.43681 0.06920 0.03739 1.17436 0.81379 0.72049 0.58677 0.85410 0.86141 0.86069 0.05495 0.02446 0.02818 1.17439 0.81387 0.74829 0.42860 0.87203 0.91363 0.79767 -0.07628 -0.31106 0.14273 1.17444 0.81387 0.75421 0.42917 0.79967 0.85879 0.90729 0.11854 -0.09806 -0.20680 1.17426 0.81422 0.72405 0.71829 0.91951 0.92054 0.86186 0.21618 0.25188 0.15994 1.17426 0.81421 0.72392 0.71884 0.90170 0.87647 0.92346 0.21980 0.16859 0.23801 1.17435 0.81378 0.74705 0.59778 0.88460 0.95349 0.78459 0.10112 0.25096 0.22799 1.17435 0.81387 0.75070 0.41858 0.89876 0.88979 0.81067 -0.09762 -0.17782 0.19870 1.17436 0.81400 0.74730 0.58095 0.89361 0.93325 0.79238 0.09992 0.16390 0.23660 1.17430 0.81413 0.72752 0.68031 0.92694 0.83255 0.88635 0.21109 0.08144 0.14533 1.17438 0.81400 0.75161 0.54681 0.81916 0.88040 0.91594 0.18093 0.21897 0.08626 1.17437 0.81402 0.74917 0.56632 0.81351 0.86809 0.93610 0.17125 0.11342 0.21027 1.17444 0.81384 0.76707 0.39611 0.76298 0.96236 0.80678 0.06095 0.01504 0.16622 1.17431 0.81409 0.74096 0.54431 0.89759 0.90900 0.83122 0.12172 0.11063 0.26740 1.17441 0.81412 0.75413 0.53245 0.80750 0.86433 0.93328 0.15771 0.04687 0.15888 1.17441 0.81411 0.75346 0.53412 0.81100 0.87847 0.91445 0.19770 0.17879 -0.01377 1.17442 0.81416 0.75397 0.53961 0.81581 0.87381 0.91458 0.20618 0.12512 0.03157 1.17429 0.81434 0.73303 0.69383 0.91537 0.94989 0.81027 0.20816 0.22810 0.10262 1.17430 0.81433 0.73468 0.68378 0.91729 0.83209 0.92313 0.20243 0.12059 0.21133 0.51248 0.28072 0.51188 0.25348 0.51121 0.25762 0.51123 0.25416 0.51215 0.27893 0.51229 0.25841 0.50997 0.19605 0.51865 0.23348 0.51160 0.26238 0.50900 0.26364 0.51612 0.23735 0.51872 0.24075 0.51407 0.27415 0.51670 0.26162 0.51675 0.26318 0.51631 0.25884 0.51303 0.24091 0.50867 0.30206 0.51373 0.26638 0.51328 0.26695 0.50935 0.30419 0.51358 0.25843 0.48509 0.16084 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 41 42 43 O N 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 H H H H -0.440649 -0.101402 0.020806 0.496141 0.448876 -0.760740 -0.759266 -0.535706 0.320021 -0.436266 -0.479959 -0.388452 -0.416518 0.074212 -0.411242 -0.243691 -0.242746 -0.249221 -0.629909 -0.613946 0.206804 0.234640 0.231177 0.234615 0.208922 0.229302 0.293985 0.247877 0.226018 0.227359 0.246529 0.240528 0.211777 0.221686 0.220072 0.224851 0.246059 0.189267 0.219889 0.219774 0.186460 0.227991 0.354074 0.00000 3.14314213e-01 -4.76710449e-01 -8.46398748e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7989 -1.2117 -0.2151 1.4672 -118.3265 -106.1202 -116.0950 -5.3487 1.4779 -3.1676 -4.8126 7.3937 -2.5811 -5.3487 1.4779 -3.1676 0.7569 -34.4685 32.7942 21.0072 2.3376 15.2544 -21.4461 5.1003 21.5975 -14.8356 -5104.6418 -2229.6968 -1113.1367 -121.7313 -104.3582 -109.7679 -112.6508 -127.5386 -45.5992 -1022.0543 -977.0438 -566.1251 -53.8382 23.7741 -11.9357 0 -828.544644 7.387E-9 5.427E-5 -3.578044,5.4970545,-1.9190105,-3.9766036,1.0987826,-2.355005 C01 [X(C18H23N1O1)] 0.3143142 -0.4767104 -0.0846399 @ 0.000188934 0.000037575 0.000022220 0.000095642 -0.000014548 -0.000088909 0.000057330 0.000083075 0.000127932 -0.000094988 0.000118734 -0.000030219 0.000040444 -0.000068700 -0.000013198 0.000035579 0.000052460 -0.000134609 -0.000068963 -0.000118549 -0.000010008 -0.000029159 -0.000056280 -0.000065131 0.000111138 -0.000111181 0.000092076 0.000094208 -0.000078779 0.000016878 -0.000079913 -0.000010940 0.000105271 -0.000015956 0.000014423 -0.000015658 -0.000048334 0.000061354 0.000026557 -0.000203683 0.000129256 -0.000095182 -0.000059773 0.000011554 -0.000054303 -0.000018987 0.000020450 -0.000015726 0.000025017 -0.000039963 -0.000028383 0.000019477 -0.000023794 0.000026926 -0.000131698 0.000013629 0.000031052 -0.000147508 -0.000004695 -0.000002895 0.000002842 -0.000018907 0.000023615 -0.000011046 -0.000005875 0.000019415 -0.000003191 0.000003607 0.000018306 0.000016963 0.000017792 -0.000003059 0.000024648 0.000029462 0.000003853 0.000004922 0.000022247 -0.000008911 -0.000014599 0.000013615 0.000031556 -0.000008191 -0.000002275 0.000000107 -0.000010815 -0.000018469 -0.000026497 0.000014108 -0.000009917 -0.000032161 0.000010552 -0.000002209 -0.000003113 0.000018523 0.000008286 0.000009701 -0.000006421 -0.000010424 -0.000001034 0.000006199 -0.000012163 -0.000004713 0.000004816 0.000002251 0.000009205 -0.000005612 -0.000009519 -0.000005072 0.000025578 0.000002546 0.000010311 0.000048461 0.000002911 -0.000008704 0.000022420 0.000009481 0.000021424 0.000030402 0.000007244 0.000014274 0.000066748 0.000013834 0.000017556 0.000032061 -0.000014143 0.000003880 -0.000038175 -0.000044457 0.000015372 246.19869999999986 AuxInfo=1/0/N:6,7,19,20,18,16,17,12,13,10,15,8,11,9,5,4,14,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43ONCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s2s9;s5;s5;s1s9;s10s14;s12;s13;s16s17;s2;s2;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000224534 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:6,7,19,20,18,16,17,12,13,10,15,8,11,9,5,4,14,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43ONCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s2s9;s5;s5;s1s9;s10s14;s12;s13;s16s17;s2;s2;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10121.inp" -scrdir="/scratch/" chk=000224534-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224534 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 16 14 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 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 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 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 1 1 1 1 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 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| 0.000375 0.000081 0.100446 0.026323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.235920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.9757190779 246 572 246 73 73 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 43 43 43 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 0 0 0 246.19869999999986 AuxInfo=1/0/N:6,7,19,20,18,16,17,12,13,10,15,8,11,9,5,4,14,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43ONCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s2s9;s5;s5;s1s9;s10s14;s12;s13;s16s17;s2;s2;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.233912 0.000000 5.805510 5.209900 0.000000 4.257832 4.310155 1.549717 0.000000 6.487634 5.307638 1.551410 2.538766 0.000000 6.407840 5.216145 1.557423 2.508027 2.581447 0.000000 6.608767 6.690818 1.557895 2.580210 2.501716 2.515051 0.000000 3.700089 2.907883 2.561951 1.420599 3.037597 3.120685 3.897512 0.000000 2.417273 2.507397 3.882783 2.484543 4.379581 4.399115 5.063085 1.409545 0.000000 3.756207 5.140447 2.606884 1.414612 3.710638 3.550105 2.929635 2.427107 2.843205 0.000000 2.836018 1.482295 5.119886 3.884293 5.358850 5.455577 6.439340 2.563049 1.525389 4.368377 0.000000 6.365109 5.633649 2.564632 2.996712 1.421767 3.894161 3.160349 3.403464 4.495949 3.882083 5.432942 0.000000 7.618616 5.702600 2.608475 3.749279 1.417359 2.939751 3.495188 3.987675 5.346654 5.023435 6.086510 2.432176 0.000000 1.413917 3.790234 4.393018 2.844611 5.131190 5.051068 5.222978 2.424905 1.420459 2.446500 2.556935 5.111751 6.291266 0.000000 2.473861 4.938509 3.901677 2.459896 4.866461 4.711342 4.341688 2.801342 2.460843 1.413916 3.857473 4.859827 6.161145 1.411128 0.000000 7.386586 6.291637 3.875131 4.352313 2.468364 5.044997 4.415074 4.525691 5.520011 5.248774 6.206645 1.410161 2.817620 6.236638 6.123012 0.000000 8.494032 6.352550 3.906727 4.904069 2.466189 4.351749 4.664502 4.981643 6.234545 6.145558 6.786907 2.812885 1.415412 7.238455 7.203925 2.438022 0.000000 8.399710 6.633056 4.410434 5.156837 2.860634 5.237751 5.047542 5.216197 6.318931 6.248238 6.849734 2.449430 2.453056 7.223927 7.196759 1.415357 1.411642 0.000000 4.648978 1.477242 5.426172 4.617590 5.823586 5.039605 6.869490 3.400547 3.110406 5.395439 2.460440 6.436283 6.138370 4.207592 5.232203 7.246620 6.982595 7.503306 0.000000 5.196056 1.475098 6.490278 5.667344 6.349352 6.512894 7.996380 4.250562 3.794261 6.513417 2.459339 6.542196 6.574286 5.002210 6.242050 6.944556 6.972773 7.157208 2.449248 0.000000 7.503988 6.144464 2.216620 3.491026 2.884533 1.105919 2.720638 4.157500 5.476403 4.479809 6.490273 4.269228 2.843683 6.136435 5.724248 5.266379 4.194736 5.244101 5.943075 7.363063 0.000000 6.273288 4.400283 2.217347 2.792545 2.840212 1.104634 3.498682 2.865154 4.090067 4.011258 4.886136 4.134242 2.942527 4.994205 4.965742 5.153447 4.256675 5.211575 4.163860 5.624950 1.793721 0.000000 6.196894 5.489233 2.188693 2.698619 3.528170 1.104552 2.781932 3.409569 4.475274 3.377281 5.611167 4.724231 4.034584 4.899531 4.444698 5.975522 5.448602 6.285743 5.097985 6.875497 1.785699 1.784987 0.000000 7.669024 7.386141 2.190522 3.527711 2.695796 2.777049 1.104412 4.728769 5.991508 4.026206 7.290630 3.474659 3.292761 6.270719 5.439456 4.507672 4.372107 4.891073 7.536279 8.635045 2.525573 3.770956 3.200051 0.000000 6.565391 7.018505 2.214324 2.878654 3.485555 2.723858 1.106014 4.248429 5.269027 2.860826 6.707746 4.186199 4.435306 5.232046 4.205670 5.488168 5.684718 6.134993 7.011876 8.406590 2.975771 3.776208 2.534189 1.786728 0.000000 6.524753 7.034478 2.218361 2.842270 2.779382 3.499456 1.104716 4.162296 5.193055 2.899777 6.598564 2.906520 3.947297 5.196173 4.221780 4.108533 4.904972 4.978484 7.394717 8.292438 3.771783 4.385214 3.778882 1.782662 1.795776 0.000000 4.553028 2.512621 2.765753 2.193203 2.832774 3.061335 4.281121 1.096509 2.137853 3.432347 2.718337 3.358438 3.428907 3.402600 3.897319 4.267926 4.323435 4.691641 3.083321 3.726867 3.976476 2.493795 3.600156 4.916700 4.773176 4.656047 0.000000 4.631908 6.208576 2.840482 2.185045 4.024697 3.807842 2.544252 3.430532 3.936936 1.094009 5.462027 4.192157 5.341837 3.427368 2.161960 5.563765 6.479323 6.580768 6.400353 7.589163 4.560614 4.510939 3.541250 3.625621 2.251446 2.385697 4.357120 0.000000 3.155891 2.102586 5.557722 4.358635 5.544127 6.107264 6.840793 3.085835 2.153682 4.825603 1.108829 5.352391 6.276895 3.025822 4.294057 5.932278 6.778768 6.629889 3.387032 2.536141 7.102357 5.572438 6.388001 7.675297 7.232446 6.853981 3.171776 5.895971 0.000000 2.432123 2.168648 5.958098 4.619674 6.360554 6.214419 7.197330 3.421987 2.164587 4.853053 1.116695 6.446669 7.130951 2.677880 4.069012 7.269720 7.884136 7.955792 2.696503 2.895263 7.280982 5.670291 6.204770 8.105710 7.332495 7.354941 3.719304 5.921207 1.776619 0.000000 5.686451 5.699401 2.742015 2.718102 2.177957 4.245780 3.128857 3.262867 4.137532 3.243774 5.213437 1.096676 3.427093 4.481979 4.105043 2.171660 3.909399 3.439610 6.533748 6.676485 4.779055 4.580608 4.877740 3.707797 4.020976 2.598294 3.548940 3.522131 5.098245 6.133596 0.000000 7.997230 5.842897 2.833829 4.076298 2.183575 2.553484 3.721098 4.306551 5.684432 5.372340 6.394740 3.432856 1.094592 6.661326 6.534763 3.911988 2.165979 3.434330 6.025651 6.752053 2.199445 2.466076 3.631856 3.403820 4.485539 4.420902 3.690398 5.670005 6.740243 7.384745 4.343641 0.000000 2.728170 5.910563 4.784990 3.451571 5.798023 5.601156 4.955503 3.899936 3.455394 2.180298 4.736181 5.708858 7.132781 2.180459 1.098603 6.957337 8.171400 8.104208 6.155360 7.173163 6.567159 5.950142 5.219408 6.057255 4.671762 4.720308 4.995869 2.483892 5.120390 4.770431 4.851578 7.513459 0.000000 7.572022 6.820875 4.738224 5.005266 3.456497 6.019211 5.154249 5.144716 5.948181 5.712839 6.577980 2.174142 3.913850 6.540972 6.439590 1.096271 3.433961 2.180981 7.903441 7.373551 6.295850 6.144940 6.890922 5.316994 6.197571 4.650443 4.994897 6.007185 6.142835 7.600976 2.495680 5.008243 7.182237 0.000000 9.416632 6.921099 4.783451 5.843590 3.453258 4.961193 5.530848 5.847273 7.095560 7.129964 7.530533 3.909237 2.177001 8.175372 8.193329 3.434643 1.096395 2.177692 7.468018 7.421511 4.643262 4.766164 6.061841 5.110085 6.504481 5.865846 5.079259 7.464761 7.544183 8.623776 5.005728 2.483592 9.181770 4.344706 0.000000 9.261718 7.373565 5.506233 6.216417 3.956567 6.302745 6.097996 6.198574 7.224809 7.284051 7.629169 3.444045 3.447874 8.149488 8.178854 2.184975 2.181899 1.095935 8.317625 7.727104 6.259807 6.229207 7.362879 5.886527 7.193668 5.972329 5.629572 7.617927 7.302835 8.738024 4.345671 4.338202 9.071620 2.518065 2.514761 0.000000 4.369171 2.122237 4.663310 3.860304 5.304913 4.194115 6.024125 2.854735 2.751052 4.580033 2.682835 6.034036 5.731306 3.716724 4.526982 7.008841 6.750058 7.336963 1.103655 3.401132 5.142608 3.429292 4.109009 6.717476 6.059948 6.608109 2.742741 5.523191 3.730752 2.953348 6.083560 5.563416 5.444828 7.722340 7.299836 8.245302 0.000000 4.610779 2.174405 6.366056 5.421927 6.860357 5.979237 7.745968 4.236309 3.640458 5.998020 2.809224 7.417681 7.240277 4.488094 5.607400 8.250835 8.091383 8.569726 1.119957 2.785657 6.907415 5.159154 5.897391 8.472032 7.791357 8.244033 4.090745 7.003343 3.728121 2.581581 7.419050 7.124704 6.407430 8.850074 8.583824 9.372724 1.798312 0.000000 5.742121 2.121861 5.753322 5.210917 6.025583 5.156613 7.236963 4.052577 4.041597 6.152344 3.410617 6.767217 6.084911 5.222714 6.163102 7.473781 6.860094 7.522957 1.104953 2.684405 5.914421 4.151295 5.310541 7.770022 7.427311 7.857441 3.484035 7.110661 4.210285 3.743310 7.029989 5.835959 7.124165 8.208466 7.190697 8.286876 1.788607 1.802010 0.000000 6.188872 2.117717 6.770686 6.162894 6.546006 6.603750 8.318485 4.790961 4.588401 7.153347 3.408995 6.882712 6.536781 5.879382 7.038970 7.200598 6.867432 7.198418 2.670262 1.105098 7.340915 5.614916 7.030378 8.845186 8.756935 8.714034 4.070283 8.197562 3.568687 3.881931 7.175952 6.592246 8.017239 7.720515 7.159946 7.717046 3.666657 3.100945 2.428211 0.000000 5.205065 2.180176 7.372492 6.415471 7.350807 7.372166 8.845905 5.003643 4.288524 7.103650 2.808307 7.515239 7.647112 5.300221 6.635995 7.959280 8.082407 8.238855 2.803106 1.120181 8.268235 6.501135 7.617758 9.546825 9.173001 9.125549 4.639734 8.193941 2.895515 2.806979 7.552369 7.805266 7.469294 8.331816 8.541049 8.802288 3.818092 2.675985 3.139683 1.797582 0.000000 5.348048 2.121417 6.596485 5.788663 6.246690 6.841650 8.067291 4.400052 3.972953 6.633133 2.695907 6.216984 6.493380 5.155667 6.373128 6.445982 6.710769 6.694614 3.401720 1.104746 7.670448 6.023526 7.314207 8.695053 8.587528 8.239031 3.875632 7.697085 2.304108 3.283192 6.340051 6.833233 7.296463 6.746664 7.192879 7.165365 4.226082 3.809967 3.670310 1.787389 1.800849 0.000000 0.989177 5.205552 6.253213 4.715778 7.041386 6.905611 6.856896 4.409952 3.253701 3.930564 3.821582 6.878342 8.251962 1.988111 2.526231 7.946629 9.165532 9.038311 5.533917 6.181209 7.984284 6.897612 6.594223 7.948506 6.705542 6.698293 5.352280 4.630348 4.107941 3.381017 6.097346 8.638554 2.355770 8.083237 10.124378 9.915351 5.162654 5.445776 6.628092 7.172267 6.154037 6.324599 0.000000 C18H23NO 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 0 0 0 246.19869999999986 AuxInfo=1/0/N:6,7,19,20,18,16,17,12,13,10,15,8,11,9,5,4,14,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43ONCC3C3CCC3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s2s9;s5;s5;s1s9;s10s14;s12;s13;s16s17;s2;s2;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4289332 0.2324816 0.1896358 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= 13861 NPrTT= 69867 LenC2= 12503 LenP2D= 39796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.02D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.181514629982 -828.301536999644 -0.120022369662 -828.517724450239 -0.216187450595 -828.523576204179 -0.005851753941 -828.543322718902 -0.019746514723 -828.544545857814 -0.001223138911 -828.544602339089 -0.000056481275 -828.544616867867 -0.000014528778 -828.544618162584 -0.000001294718 -828.544618112224 0.000000050361 -828.544618583805 -0.000000471582 -828.544618755671 -0.000000171865 -828.544618774110 -0.000000018439 -828.544618775210 -0.000000001100 -828.544618775288 -0.000000000078 -828.544618775311 -0.000000000023 -828.544618775 16 8.241642220767e+02 -4.984393831191e+03 1.802709271261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064776. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.32D+02 8.64D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.31D+01 1.52D+00. 129 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.42D-01 4.18D-02. 129 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 5.79D-05 5.40D-04. 71 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 8.74D-09 8.72D-06. 4 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 7.00D-13 6.07D-08. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 6.46D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 594 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.237 21.536 212.871 11.777 2.137 171.681 359.495 51.524 387.346 39.721 14.898 320.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4309.500S Sat Dec 2 07:19:34 2017 -18.78886 -13.98270 -9.95862 -9.91978 -9.91288 -9.90499 -9.90373 -9.90310 -9.90255 -9.90040 -9.90025 -9.89820 -9.89751 -9.89692 -9.89649 -9.89422 -9.89234 -9.88747 -9.88115 -9.87986 -0.96459 -0.82931 -0.78028 -0.76416 -0.72874 -0.68811 -0.66513 -0.66024 -0.64877 -0.62818 -0.62078 -0.61069 -0.56373 -0.55648 -0.53481 -0.53106 -0.51079 -0.48680 -0.48044 -0.45444 -0.42951 -0.42138 -0.41220 -0.39994 -0.39659 -0.39137 -0.38985 -0.38424 -0.37875 -0.36425 -0.35806 -0.35489 -0.34755 -0.33975 -0.33718 -0.33400 -0.32764 -0.32012 -0.31546 -0.31350 -0.31134 -0.31034 -0.30025 -0.29481 -0.28823 -0.27949 -0.27113 -0.27011 -0.21723 -0.21505 -0.20772 -0.18502 -0.15392 -0.03320 -0.02913 -0.02565 -0.01643 0.03373 0.08057 0.08268 0.09620 0.09659 0.10178 0.10756 0.11424 0.11562 0.11989 0.12837 0.13652 0.14069 0.14247 0.14631 0.14751 0.15244 0.15871 0.16187 0.16455 0.17080 0.17285 0.17834 0.18225 0.18579 0.19309 0.19672 0.20189 0.20663 0.21011 0.21443 0.21780 0.22557 0.23104 0.24175 0.24428 0.25664 0.25712 0.26501 0.26836 0.27220 0.27803 0.28632 0.28937 0.29970 0.30242 0.30843 0.31462 0.32612 0.32772 0.33748 0.34139 0.34942 0.35486 0.35798 0.36534 0.36926 0.37454 0.37787 0.37923 0.38413 0.38625 0.39563 0.40399 0.40536 0.41627 0.41997 0.42208 0.42907 0.43259 0.44106 0.44735 0.45119 0.45251 0.46651 0.48243 0.48433 0.49334 0.49788 0.50856 0.51432 0.52730 0.54595 0.55232 0.57399 0.58945 0.60175 0.61246 0.62873 0.63419 0.63840 0.65257 0.65819 0.66925 0.67854 0.68965 0.71667 0.71770 0.72893 0.73498 0.76982 0.79160 0.80771 0.82535 0.85241 0.87612 0.88198 0.90256 0.91440 0.93160 0.93714 0.94539 0.95728 0.97002 0.97722 0.99753 1.00254 1.02044 1.03069 1.03360 1.05479 1.06020 1.08352 1.08464 1.09863 1.10800 1.11888 1.13018 1.14442 1.14867 1.15523 1.16427 1.16678 1.18234 1.18626 1.22025 1.23088 1.24475 1.28238 1.30140 1.34190 1.36720 1.38534 1.45730 1.48515 1.50948 1.52435 1.56610 1.73582 22.31629 22.39434 22.54291 22.56567 22.57020 22.57698 22.60099 22.60542 22.62175 22.64065 22.65975 22.68342 22.69867 22.71950 22.74940 22.76245 22.79249 22.82206 31.53281 41.52515 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 41 42 43 O N 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 H H H H -0.440659 -0.101325 0.020666 0.496357 0.449045 -0.760627 -0.759298 -0.536009 0.320176 -0.436274 -0.480064 -0.388502 -0.416543 0.074159 -0.411168 -0.243670 -0.242715 -0.249276 -0.630007 -0.613929 0.206763 0.234615 0.231153 0.234598 0.208919 0.229306 0.294038 0.247875 0.226035 0.227371 0.246505 0.240510 0.211781 0.221670 0.220076 0.224881 0.246061 0.189300 0.219924 0.219769 0.186455 0.227985 0.354075 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 O N C C C C C C C C C C C C C C C C C C -0.086584 -0.101325 0.020666 0.496357 0.449045 -0.088096 -0.086475 -0.241971 0.320176 -0.188399 -0.026658 -0.141997 -0.176033 0.074159 -0.199387 -0.022000 -0.022639 -0.024395 0.025277 0.020279 0.00000 -3.20997345e-01 -4.73481187e-01 7.74954948e-02 2.17237129e+02 2.15363847e+01 2.12871220e+02 1.17774778e+01 2.13675710e+00 1.71680818e+02 -9.9292 -7.9197 -0.0006 -0.0006 -0.0004 7.4211 17.6124 36.2051 46.0047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5639 36.1600 45.9965 50.0520 71.8969 79.1956 118.0585 160.8885 190.6739 208.8341 232.3200 238.2113 249.7215 259.4089 274.2309 285.2255 292.3204 314.8394 315.5263 339.2383 353.4941 360.1463 364.7133 403.7565 409.4133 427.4925 443.3678 487.5518 506.5519 550.0330 558.3146 600.8227 616.4456 619.2125 661.4387 706.6525 733.7805 759.6945 775.4151 785.6822 799.3858 822.3499 853.2086 885.0803 918.8602 921.7139 933.6403 939.3691 951.4050 977.0566 989.1966 990.5285 992.9470 1003.9843 1025.3803 1030.2435 1036.5517 1074.5968 1075.8733 1091.3788 1093.7243 1112.4892 1136.4150 1151.7465 1166.1528 1169.1603 1171.4007 1187.2870 1194.4897 1227.3208 1235.6297 1248.9001 1266.8220 1276.4310 1296.9638 1319.0576 1357.5838 1374.0113 1376.9283 1381.8790 1395.3064 1417.2366 1418.2317 1432.8867 1441.4532 1460.4257 1461.8843 1466.2608 1470.9032 1475.8204 1477.3962 1481.5326 1485.3485 1485.7035 1489.3275 1495.0141 1588.7204 1604.5534 1610.8518 1615.5502 2848.8892 2861.6696 2892.2082 2975.0307 2978.2483 2992.6636 3016.6119 3022.5738 3068.8280 3072.5033 3075.5636 3082.0583 3082.2525 3084.1260 3105.2625 3116.1350 3123.7366 3127.7006 3137.1659 3150.7442 3158.5635 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