Gaussian 09 GINC-KIMIK2034 CBGUSER 000216697 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,8,9,12,6,3,7,4,5,10,2,1/E:(3,4)/CRV:9.3,10.3/rA:36NCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s5;s2;s2;s1s7;s4;s10;s12;s3;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17974.inp" -scrdir="/scratch/" chk=000216697.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 000216697 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 14 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 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 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 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 10 32 33 3 4 8 9 6 14 15 5 11 6 7 16 17 10 18 19 20 21 22 23 24 25 12 26 27 28 29 13 30 31 34 35 36 1.4927 1.0152 1.0158 1.5656 1.5335 1.5354 1.5355 1.5432 1.1007 1.1006 1.3464 1.484 1.5118 1.4907 1.1037 1.1039 1.548 1.1132 1.1083 1.0958 1.0947 1.0943 1.0955 1.0944 1.0947 1.547 1.1219 1.0992 1.099 1.0983 1.5248 1.1054 1.1105 1.095 1.0966 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 32 3 3 3 4 4 8 2 2 2 6 6 14 2 2 5 4 4 6 3 3 3 5 5 16 5 5 5 10 10 18 2 2 2 20 20 21 2 2 2 23 23 24 1 1 1 7 7 12 4 4 4 27 27 28 10 10 10 13 13 30 12 12 12 34 34 35 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 32 33 33 4 8 9 8 9 9 6 14 15 14 15 15 5 11 11 6 7 7 5 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 7 12 26 12 26 26 27 28 29 28 29 29 13 30 31 30 31 31 34 35 36 35 36 36 111.2424 110.5892 106.8192 103.7775 110.6739 110.7046 110.6763 110.7235 110.1404 106.7095 111.1804 111.2284 110.8723 110.9345 105.9877 112.0444 120.5706 127.3849 112.2467 128.0758 119.6745 105.2094 111.6496 111.5733 111.1654 110.9839 106.3601 112.126 109.7435 110.7118 108.6098 110.2775 105.1136 111.0887 111.4639 111.4336 107.3836 107.84 107.4309 111.1452 111.3875 111.4224 107.8385 107.4476 107.4017 107.8121 113.4675 106.7957 110.7853 108.8171 109.0013 111.1548 111.1446 112.2729 107.3339 107.307 107.3838 112.6095 110.3217 108.6183 110.1711 109.5567 105.2891 112.1926 110.9647 111.5954 107.1294 107.5434 107.1547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 33 33 33 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 14 14 14 15 15 15 2 2 11 11 2 2 2 5 5 5 4 4 4 7 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 1 1 1 7 7 7 26 26 26 10 10 10 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 12 26 7 12 26 6 14 15 6 14 15 6 14 15 5 11 5 11 5 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 16 17 5 16 17 5 16 17 6 7 6 7 27 28 29 27 28 29 3 16 17 3 16 17 10 18 19 10 18 19 1 12 26 1 12 26 1 12 26 13 30 31 13 30 31 13 30 31 34 35 36 34 35 36 34 35 36 -64.6207 58.4608 178.5802 176.8468 -60.0717 60.0477 1.0627 -119.9524 122.1817 -117.6945 121.2904 3.4246 119.8902 -1.1249 -118.9907 -0.6713 179.4289 118.0842 -61.8156 -119.4859 60.6143 60.2499 179.9661 -60.0243 -54.2364 65.4798 -174.5106 -177.006 -57.2899 62.7198 -60.3545 59.925 179.8381 54.1776 174.4571 -65.6299 176.9195 -62.801 57.112 -1.0848 -121.7805 119.3497 120.1266 -0.5691 -119.4389 -122.3908 116.9134 -1.9564 -0.0173 -179.3701 179.8742 0.5213 57.0873 -62.3976 177.2992 -122.7959 117.7192 -2.5839 0.7126 121.7261 -120.1096 -179.8737 -58.8603 59.3041 -103.9376 135.2696 19.6836 76.7518 -44.041 -159.627 -165.752 69.543 -50.2761 -44.3061 -169.0111 71.1698 70.3838 -54.3212 -174.1403 67.193 -56.3495 -171.2779 -171.3754 65.082 -49.8463 -51.6667 -175.2092 69.8624 -64.9706 175.2308 55.7999 58.6556 -61.143 179.426 174.0352 54.2366 -65.1944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38017 LenC2= 7353 LenP2D= 24671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.08D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00216 0.00268 0.00297 0.00311 0.00362 0.00371 0.00478 0.00938 0.00964 0.01136 0.01429 0.02026 0.03238 0.03486 0.03614 0.03826 0.03974 0.04395 0.04718 0.04954 0.05042 0.05205 0.05342 0.05410 0.05463 0.05508 0.05529 0.05537 0.05557 0.05886 0.05978 0.07085 0.07263 0.07315 0.07544 0.07826 0.08191 0.08484 0.09572 0.10114 0.12185 0.12431 0.13156 0.14872 0.15296 0.15785 0.15959 0.15977 0.16000 0.16001 0.16009 0.16012 0.16024 0.16066 0.16167 0.16193 0.16331 0.17070 0.17858 0.18738 0.21178 0.22511 0.23111 0.23849 0.25169 0.26310 0.27001 0.27321 0.27756 0.28961 0.29048 0.29732 0.29996 0.30281 0.31500 0.32249 0.32600 0.32788 0.32977 0.33205 0.33243 0.33410 0.33505 0.33694 0.33767 0.33844 0.33888 0.33971 0.34056 0.34089 0.34146 0.34196 0.34268 0.34284 0.34314 0.34364 0.34651 0.36042 0.45114 0.46596 0.54505 RFO step: Lambda=-1.28988415D-08. 1 2 0.00122243 0.00000061 0.00000331 0.00000330 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.80609 1.94313 1.93949 2.96022 2.92097 2.94480 2.92723 2.93517 2.09194 2.08888 2.58490 2.85217 2.88989 2.85669 2.09203 2.09925 2.94596 2.09475 2.09675 2.08916 2.09100 2.09170 2.09038 2.09153 2.09096 2.94200 2.09665 2.09457 2.09377 2.08533 2.91647 2.09951 2.09397 2.09223 2.08871 2.09220 1.96678 1.98395 1.93669 1.77955 1.93364 1.94651 1.91588 1.97668 1.90882 1.84365 1.90046 1.95787 1.90655 1.97477 1.87933 1.94880 2.10616 2.22668 1.93666 2.24397 2.10083 1.80534 1.96001 1.95413 1.97272 1.92165 1.85246 2.00046 1.91539 1.93628 1.85254 1.88920 1.86337 1.93647 1.94356 1.93036 1.88273 1.88947 1.87909 1.93825 1.92723 1.94921 1.88394 1.88632 1.87640 1.88445 2.00005 1.85683 1.94635 1.88715 1.88410 1.94280 1.94319 1.95888 1.85833 1.87985 1.87612 1.97978 1.89276 1.89603 1.91731 1.91412 1.85984 1.94618 1.94303 1.93698 1.87346 1.88181 1.87929 -1.06034 1.12005 -3.08262 3.00015 -1.10264 0.97787 0.41904 -1.62677 2.57804 -1.61885 2.61852 0.54015 2.53367 0.48786 -1.59052 -0.27415 2.92284 1.77654 -1.30965 -2.36772 0.82927 0.92034 3.01772 -1.17677 -1.03166 1.06573 -3.12876 3.07289 -1.11291 0.97578 -1.05927 1.02999 3.11692 0.93617 3.02543 -1.17082 3.07900 -1.11492 0.97201 -0.41890 -2.55150 1.64957 1.62279 -0.50980 -2.59192 -2.56720 1.58339 -0.49873 0.01158 -3.06613 3.09304 0.01534 0.94227 -1.12829 3.05085 -2.13434 2.07829 -0.02576 0.26004 2.38413 -1.83082 -2.93944 -0.81535 1.25289 -1.96686 2.23414 0.17919 1.24388 -0.83830 -2.89325 -2.93682 1.13431 -0.93447 -0.81980 -3.03185 1.18256 1.17515 -1.03690 -3.10567 1.08134 -1.05370 -3.06853 -3.05442 1.09372 -0.92110 -0.98382 -3.11886 1.14950 -1.06300 3.12835 1.03533 1.05836 -1.03347 -3.12650 3.09694 1.00511 -1.08792 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00004 -0.00002 0.00003 -0.00010 0.00004 0.00008 -0.00008 0.00000 0.00005 -0.00004 0.00005 0.00002 -0.00007 0.00001 0.00005 -0.00003 0.00005 -0.00002 -0.00007 0.00007 -0.00006 0.00008 -0.00007 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00006 -0.00006 -0.00006 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00018 -0.00011 -0.00002 0.00003 -0.00003 -0.00005 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00005 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00006 -0.00008 -0.00003 0.00007 -0.00007 0.00055 0.00064 0.00058 0.00070 0.00079 0.00073 0.00058 0.00068 0.00061 -0.00038 -0.00030 -0.00046 -0.00038 -0.00040 -0.00032 -0.00018 -0.00022 -0.00017 -0.00006 -0.00011 -0.00005 -0.00010 -0.00014 -0.00009 -0.00007 -0.00008 -0.00005 -0.00009 -0.00010 -0.00006 -0.00013 -0.00014 -0.00010 -0.00052 -0.00062 -0.00067 -0.00059 -0.00069 -0.00074 -0.00056 -0.00066 -0.00071 0.00005 -0.00003 -0.00004 -0.00012 -0.00012 -0.00012 -0.00013 -0.00002 -0.00002 -0.00003 0.00030 0.00039 0.00044 0.00038 0.00047 0.00052 0.00140 0.00144 0.00152 0.00131 0.00135 0.00143 0.00068 0.00068 0.00073 0.00062 0.00062 0.00068 0.00057 0.00057 0.00063 -0.00042 -0.00033 -0.00033 -0.00025 -0.00016 -0.00016 -0.00029 -0.00021 -0.00021 -0.00035 -0.00038 -0.00034 -0.00043 -0.00046 -0.00042 -0.00043 -0.00046 -0.00042 2.80610 1.94310 1.93948 2.96018 2.92099 2.94481 2.92715 2.93512 2.09195 2.08889 2.58491 2.85213 2.88993 2.85667 2.09202 2.09926 2.94600 2.09475 2.09676 2.08915 2.09099 2.09169 2.09038 2.09152 2.09096 2.94191 2.09665 2.09457 2.09376 2.08532 2.91644 2.09951 2.09398 2.09223 2.08872 2.09220 1.96679 1.98395 1.93668 1.77950 1.93362 1.94654 1.91578 1.97672 1.90891 1.84357 1.90045 1.95793 1.90650 1.97482 1.87936 1.94873 2.10617 2.22673 1.93663 2.24402 2.10081 1.80527 1.96008 1.95407 1.97280 1.92157 1.85250 2.00047 1.91535 1.93633 1.85252 1.88926 1.86331 1.93641 1.94357 1.93040 1.88271 1.88947 1.87910 1.93824 1.92725 1.94925 1.88392 1.88629 1.87639 1.88462 1.99994 1.85682 1.94638 1.88712 1.88406 1.94279 1.94322 1.95887 1.85832 1.87986 1.87611 1.97976 1.89273 1.89607 1.91727 1.91416 1.85984 1.94626 1.94302 1.93697 1.87344 1.88178 1.87926 -1.06037 1.12011 -3.08270 3.00012 -1.10258 0.97780 0.41959 -1.62613 2.57862 -1.61815 2.61931 0.54087 2.53425 0.48853 -1.58991 -0.27453 2.92254 1.77608 -1.31003 -2.36812 0.82895 0.92016 3.01750 -1.17694 -1.03172 1.06562 -3.12881 3.07279 -1.11306 0.97569 -1.05934 1.02991 3.11687 0.93608 3.02533 -1.17089 3.07887 -1.11506 0.97190 -0.41942 -2.55212 1.64889 1.62221 -0.51049 -2.59266 -2.56776 1.58274 -0.49944 0.01163 -3.06616 3.09301 0.01522 0.94216 -1.12841 3.05073 -2.13436 2.07826 -0.02579 0.26034 2.38452 -1.83038 -2.93906 -0.81489 1.25341 -1.96547 2.23558 0.18071 1.24519 -0.83695 -2.89182 -2.93614 1.13499 -0.93373 -0.81918 -3.03123 1.18323 1.17572 -1.03633 -3.10505 1.08092 -1.05403 -3.06886 -3.05467 1.09356 -0.92127 -0.98412 -3.11907 1.14929 -1.06335 3.12797 1.03499 1.05793 -1.03393 -3.12691 3.09651 1.00465 -1.08834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.005228 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.109618e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 10 32 33 3 4 8 9 6 14 15 5 11 6 7 16 17 10 18 19 20 21 22 23 24 25 12 26 27 28 29 13 30 31 34 35 36 1.4849 1.0283 1.0263 1.5665 1.5457 1.5583 1.549 1.5532 1.107 1.1054 1.3679 1.5093 1.5293 1.5117 1.1071 1.1109 1.5589 1.1085 1.1095 1.1055 1.1065 1.1069 1.1062 1.1068 1.1065 1.5568 1.1095 1.1084 1.108 1.1035 1.5433 1.111 1.1081 1.1072 1.1053 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 32 3 3 3 4 4 8 2 2 2 6 6 14 2 2 5 4 4 6 3 3 3 5 5 16 5 5 5 10 10 18 2 2 2 20 20 21 2 2 2 23 23 24 1 1 1 7 7 12 4 4 4 27 27 28 10 10 10 13 13 30 12 12 12 34 34 35 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 32 33 33 4 8 9 8 9 9 6 14 15 14 15 15 5 11 11 6 7 7 5 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 7 12 26 12 26 26 27 28 29 28 29 29 13 30 31 30 31 31 34 35 36 35 36 36 112.6882 113.6721 110.9643 101.9606 110.7894 111.5269 109.7721 113.2556 109.3676 105.6336 108.8881 112.1779 109.2371 113.1462 107.678 111.6578 120.6741 127.5794 110.9624 128.5699 120.3687 103.4382 112.3004 111.9632 113.0283 110.1022 106.1381 114.6182 109.7436 110.9409 106.1426 108.2431 106.7633 110.9517 111.3577 110.6013 107.8722 108.2589 107.6638 111.0535 110.4222 111.6817 107.9416 108.0783 107.5097 107.9708 114.5944 106.3888 111.5177 108.1255 107.951 111.3142 111.3364 112.2357 106.4746 107.7077 107.4936 113.4331 108.4471 108.6344 109.8538 109.6708 106.5611 111.5077 111.3275 110.9807 107.3413 107.8197 107.6754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 33 33 33 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 14 14 14 15 15 15 2 2 11 11 2 2 2 5 5 5 4 4 4 7 7 7 4 4 4 6 6 6 5 5 5 18 18 18 19 19 19 1 1 1 7 7 7 26 26 26 10 10 10 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 12 26 7 12 26 6 14 15 6 14 15 6 14 15 5 11 5 11 5 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 16 17 5 16 17 5 16 17 6 7 6 7 27 28 29 27 28 29 3 16 17 3 16 17 10 18 19 10 18 19 1 12 26 1 12 26 1 12 26 13 30 31 13 30 31 13 30 31 34 35 36 34 35 36 34 35 -60.753 64.1744 -176.6212 171.8959 -63.1767 56.0278 24.0092 -93.2072 147.7106 -92.7533 150.0303 30.9481 145.1685 27.9521 -91.1301 -15.7077 167.4662 101.7885 -75.0376 -135.6606 47.5134 52.7315 172.9027 -67.4237 -59.1096 61.0616 -179.2648 176.0636 -63.7652 55.9084 -60.6917 59.0141 178.5864 53.6385 173.3443 -67.0833 176.4138 -63.8804 55.692 -24.0014 -146.1901 94.5131 92.9793 -29.2094 -148.5062 -147.0896 90.7217 -28.575 0.6633 -175.6763 177.2184 0.8788 53.9883 -64.646 174.8009 -122.2888 119.077 -1.4761 14.8992 136.6004 -104.8981 -168.4174 -46.7162 71.7853 -112.6931 128.0066 10.267 71.2691 -48.0312 -165.7708 -168.2676 64.9913 -53.5409 -46.9711 -173.7122 67.7555 67.3313 -59.4098 -177.942 61.9561 -60.3726 -175.8136 -175.0055 62.6658 -52.7753 -56.369 -178.6977 65.8613 -60.9053 179.2414 59.3198 60.6397 -59.2136 -179.1352 177.4418 57.5885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,11,8,9,12,6,3,7,4,5,10,2,1/E:(3,4)/CRV:9.3,10.3/rA:36NCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s5;s2;s2;s1s7;s4;s10;s12;s3;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.094313 0.000000 5.898733 1.565635 0.000000 4.835322 1.533549 2.438560 0.000000 3.783659 2.390509 2.427161 1.346413 0.000000 4.491443 2.494433 1.543243 2.374751 1.511753 0.000000 2.457280 3.847947 3.847091 2.551620 1.490739 2.595981 0.000000 7.215501 1.535412 2.550703 2.524290 3.459865 3.568161 4.810449 0.000000 6.801977 1.535452 2.551208 2.525043 3.471607 3.588494 4.828601 2.517660 0.000000 1.492743 4.702262 4.575020 3.513651 2.521285 3.298957 1.547983 5.928259 5.325105 0.000000 5.221152 2.620889 3.861654 1.484022 2.538015 3.820912 3.166829 3.158139 3.148414 4.048684 0.000000 2.541831 4.773999 5.021512 3.576822 3.109696 4.104804 2.547402 6.069978 4.995416 1.547042 3.703794 0.000000 3.130894 5.909280 6.007647 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15942 0.83096 0.84644 0.78796 0.91616 1.10362 1.03579 0.16560 0.42948 0.25240 1.17437 0.81395 0.72817 0.49594 0.86967 0.85888 0.84994 -0.01971 -0.04227 -0.00837 1.17429 0.81415 0.72230 0.65240 0.87770 0.91195 0.87332 0.15028 0.19968 0.13965 1.17440 0.81380 0.74772 0.42344 0.88176 0.80756 0.89175 -0.03349 0.16260 -0.04895 1.17439 0.81385 0.74984 0.39109 0.88945 0.80758 0.88809 -0.05891 0.12760 -0.06848 1.17425 0.81416 0.72514 0.63022 0.87467 0.91293 0.89457 0.14143 0.24763 0.15959 1.17424 0.81408 0.72112 0.68551 0.87433 0.89678 0.91798 0.10303 0.18953 0.20467 1.17424 0.81422 0.72702 0.69974 0.88841 0.91219 0.91844 0.18117 0.23212 0.23527 1.17424 0.81421 0.72706 0.70089 0.92226 0.87349 0.92320 0.25716 0.14312 0.25112 1.17443 0.81412 0.73321 0.55131 0.79644 0.85282 0.91136 0.02139 0.05475 0.21776 1.17414 0.81425 0.72228 0.71732 0.93356 0.92543 0.89666 0.25825 0.23865 0.17934 1.17429 0.81421 0.72552 0.59875 0.90521 0.87241 0.88655 0.16790 0.07607 0.14203 1.17422 0.81433 0.72506 0.68057 0.90321 0.90159 0.91667 0.18395 0.19119 0.22224 0.51860 0.26405 0.51849 0.26020 0.51693 0.26511 0.51565 0.25769 0.50718 0.26134 0.51452 0.28882 0.51490 0.25502 0.51710 0.27255 0.51595 0.26453 0.51536 0.25901 0.51589 0.26413 0.51713 0.26930 0.51391 0.27759 0.51266 0.25199 0.51260 0.25339 0.51404 0.25998 0.51469 0.29750 0.51264 0.26262 0.51170 0.24283 0.51267 0.23175 0.51624 0.28484 0.51432 0.26115 0.51424 0.26910 0.1627 1.2554 0.9372 1.5751 -80.4332 -86.9088 -81.4926 3.9102 3.8279 -2.3333 2.5116 -3.9639 1.4523 3.9102 3.8279 -2.3333 21.1719 2.6617 13.5331 -12.2621 12.6693 15.6022 -0.3443 0.1885 7.6003 -10.8435 -2800.4092 -718.8947 -645.7025 23.5844 23.9966 23.3507 -44.9694 -36.4628 -52.8482 -663.0789 -584.5806 -219.1070 -51.9311 12.5828 -1.3381 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,8,9,12,6,3,7,4,5,10,2,1/E:(3,4)/CRV:9.3,10.3/rA:36NCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s5;s2;s2;s1s7;s4;s10;s12;s3;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203271 0.000000 5.899253 1.566480 0.000000 4.931755 1.545712 2.417990 0.000000 3.832823 2.412662 2.419749 1.367871 0.000000 4.563609 2.485507 1.553227 2.388818 1.529264 0.000000 2.462461 3.891797 3.858774 2.595131 1.511694 2.638441 0.000000 7.131071 1.558323 2.571979 2.539142 3.342595 3.318334 4.693406 0.000000 7.199375 1.549024 2.575674 2.584461 3.649206 3.791068 5.047990 2.535521 0.000000 1.484921 4.850549 4.534951 3.661356 2.584357 3.340396 1.558935 5.924980 5.774778 0.000000 5.354529 2.654721 3.858598 1.509302 2.582094 3.862904 3.230910 3.306715 3.127939 4.265543 0.000000 2.559888 4.940916 4.841272 3.761778 3.149492 4.065696 2.575738 6.234132 5.466317 1.556838 4.056142 0.000000 3.131569 6.202610 5.894166 5.186060 4.535730 5.171468 3.964962 7.588688 6.568191 2.591645 5.515996 1.543330 0.000000 6.032589 2.191361 1.107008 2.932863 2.938459 2.184266 4.267014 3.464603 2.592929 4.597245 4.256168 4.634997 5.469637 0.000000 6.775438 2.232269 1.105389 3.355616 3.357687 2.232525 4.753352 2.654792 3.113807 5.477605 4.756806 5.899552 6.903467 1.786206 0.000000 4.241970 3.410368 2.223301 3.251393 2.211055 1.107056 2.889860 4.379415 4.512398 3.065501 4.664728 3.840086 4.673195 2.395657 2.811762 0.000000 4.909213 3.049235 2.221989 3.027726 2.177259 1.110878 3.015984 3.377199 4.504858 3.922810 4.427284 4.907934 6.039187 3.071680 2.455754 1.772930 0.000000 2.546217 4.457849 4.261680 3.332929 2.155484 2.839040 1.108492 4.999166 5.786362 2.149404 4.056462 3.498833 4.734778 4.819579 4.977474 3.049457 2.810999 0.000000 2.747501 4.256017 4.584602 2.767695 2.171467 3.557425 1.109550 4.944378 5.294091 2.178154 2.845383 2.791382 4.255890 5.014361 5.508847 3.946994 3.899766 1.780259 0.000000 6.790010 2.209670 2.770877 2.787994 3.195495 3.054850 4.383892 1.105534 3.507094 5.721263 3.681106 6.299736 7.683330 3.831571 2.750714 4.136693 2.768287 4.449998 4.698493 0.000000 7.508215 2.215554 3.541009 2.810401 3.849314 4.180503 5.052329 1.106510 2.826971 6.363073 3.040310 6.562772 7.984241 4.344319 3.741478 5.260534 4.260506 5.415442 5.062201 1.788131 0.000000 8.069210 2.206217 2.884809 3.508203 4.257442 3.931170 5.671276 1.106880 2.751481 6.819097 4.303655 7.100866 8.374024 3.668636 2.581782 4.904330 3.944412 5.944324 6.004293 1.792814 1.786846 0.000000 6.876707 2.203230 2.841287 2.807285 3.706055 3.919754 4.978149 3.510520 1.106180 5.419382 3.299810 4.871240 5.808511 2.453288 3.567764 4.418699 4.825721 5.841509 5.250069 4.375484 3.824477 3.794410 0.000000 8.074747 2.195658 2.818374 3.535306 4.465107 4.273966 5.931005 2.811909 1.106788 6.630769 4.197219 6.381409 7.391046 2.761107 2.985132 4.939855 4.892289 6.582330 6.277450 3.803790 3.236906 2.572074 1.789666 0.000000 7.676442 2.211393 3.548316 2.920963 4.196938 4.615805 5.481799 2.763721 1.106491 6.315380 2.927402 5.919359 7.092103 3.673109 4.064924 5.420933 5.255607 6.250319 5.512209 3.807187 2.602505 3.040719 1.790976 1.784997 0.000000 2.089422 4.884481 4.216067 3.980786 2.774622 2.985442 2.176568 6.000203 5.829793 1.109499 4.886621 2.172432 2.788642 4.182076 5.057980 2.374756 3.575052 2.507947 3.084181 5.768150 6.609511 6.773465 5.455052 6.547993 6.534864 0.000000 6.221569 2.917773 4.320649 2.173175 3.313609 4.451090 4.005934 3.033612 3.369593 5.217730 1.108401 5.135213 6.612704 4.875922 5.045381 5.385949 4.819994 4.651037 3.555044 3.422699 2.428641 4.008597 3.829861 4.327226 2.910282 5.828045 0.000000 5.884993 2.992120 4.215723 2.173127 3.297227 4.471498 3.982021 3.855514 2.901430 4.724901 1.107974 4.148093 5.454062 4.362320 5.145843 5.164917 5.197705 4.929742 3.624903 4.454807 3.561509 4.702261 2.831101 3.991132 2.554093 5.320765 1.775584 0.000000 4.692412 3.590140 4.584779 2.180883 2.761941 4.241845 2.845966 4.216833 4.178257 3.826827 1.103508 3.651358 5.136916 4.970134 5.530804 4.925392 4.753129 3.672326 2.134984 4.385715 3.954134 5.269773 4.219271 5.258346 4.010878 4.646183 1.786152 1.783366 0.000000 2.812398 5.278266 5.475622 3.928533 3.547928 4.742140 2.821656 6.466730 5.746338 2.180075 3.805935 1.111012 2.186523 5.370961 6.559248 4.708886 5.517329 3.771047 2.579964 6.557545 6.613538 7.411690 5.202591 6.754746 6.001219 3.084332 4.836989 3.862752 3.173257 0.000000 3.485508 4.087868 4.043719 3.089349 2.737774 3.578243 2.743576 5.491565 4.448501 2.180372 3.494063 1.108079 2.181976 3.731337 5.127920 3.465705 4.560061 3.773040 3.045983 5.707047 5.847430 6.285886 3.788551 5.341414 4.946491 2.526944 4.596645 3.440137 3.381999 1.778764 0.000000 1.028259 6.503564 6.430937 5.097841 4.170637 5.150085 2.702923 7.352522 7.466574 2.107176 5.238803 2.851687 3.542940 6.625865 7.345946 5.002485 5.470664 2.839283 2.556796 7.026316 7.584693 8.358245 7.176783 8.417067 7.805987 2.977465 6.043518 5.777621 4.410295 2.687164 3.816186 0.000000 1.026333 6.960376 6.532262 5.753864 4.648342 5.231723 3.390748 7.983318 7.871026 2.117108 6.203766 2.857152 2.885037 6.531273 7.399942 4.728936 5.630858 3.490275 3.722634 7.675429 8.407754 8.880072 7.442791 8.714789 8.400437 2.404718 7.126493 6.629734 5.562083 3.214323 3.858815 1.692880 0.000000 2.849152 7.082353 6.772861 5.952894 5.195244 5.878834 4.336981 8.391451 7.555334 2.875245 6.205603 2.204675 1.107160 6.436147 7.765804 5.351746 6.631920 4.952077 4.534269 8.388821 8.758440 9.230053 6.845718 8.408812 8.042363 3.168083 7.270863 6.232311 5.666041 2.551551 3.112873 3.161546 2.335289 0.000000 4.142142 6.549748 6.376547 5.594608 5.180877 5.875896 4.771245 7.996803 6.666195 3.552196 5.747163 2.200994 1.105298 5.838633 7.409365 5.448883 6.825709 5.647781 4.930602 8.227294 8.319864 8.749041 5.793674 7.485787 7.110384 3.802212 6.846516 5.472898 5.418121 2.538773 2.524236 4.406870 3.909551 1.782411 0.000000 3.496791 6.232503 5.659107 5.423696 4.661153 4.963628 4.267750 7.650152 6.614992 2.854814 6.014067 2.198009 1.107145 5.131163 6.580810 4.270980 5.833534 4.930770 4.801949 7.723728 8.183276 8.337653 5.839966 7.313746 7.285109 2.598764 7.107250 5.979423 5.781237 3.112818 2.550381 4.151836 3.146657 1.789360 1.786214 0.000000 1.3310097 0.4035627 0.3908103 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38017 LenC2= 7322 LenP2D= 24429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.22D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.673490624444 -524.795513763467 -0.122023139022 -525.064133027247 -0.268619263780 -525.063677925186 0.000455102061 -525.067511814801 -0.003833889615 -525.068047040708 -0.000535225906 -525.068061607224 -0.000014566516 -525.068063046135 -0.000001438911 -525.067986847301 0.000076198833 -525.067987216732 -0.000000369430 -525.067987203198 0.000000013534 -525.067987224390 -0.000000021192 -525.067987225501 -0.000000001110 -525.067987225703 -0.000000000202 -525.067987225722 -0.000000000019 -525.067987226 15 5.226858277406e+02 -2.939612459026e+03 1.031228993391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40248769e-02 4.93907222e-01 3.68735891e-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 7 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 -0.005680504 0.003623525 -0.008631185 0.000887004 -0.000591452 -0.003700271 -0.001717319 0.000852327 -0.002293616 -0.011388462 0.004128142 -0.003490028 0.002881884 -0.007435081 -0.007899905 0.002722024 -0.001879178 -0.004695983 0.002969620 -0.009564072 -0.000086731 -0.001979875 -0.001501742 0.002772980 -0.000618239 0.002885951 0.001991404 0.003510294 -0.007499313 0.000582948 0.002306892 -0.000955623 0.009070843 -0.009342990 0.002570946 -0.002801205 0.000902636 0.005857528 0.001732207 -0.000203667 0.003453336 -0.000385234 -0.002596713 -0.001953560 0.000388672 0.002431766 0.000151955 -0.002900452 0.001726748 -0.002989745 -0.001236815 0.001934536 0.004243990 -0.001077490 0.002909316 0.002511574 0.001179766 0.001239801 -0.006451178 -0.001091323 -0.002266869 0.002111260 0.007414683 -0.006003086 0.002518331 -0.004644032 0.005729967 0.002989959 -0.002767240 -0.006317910 0.001721364 -0.004477009 -0.002068060 0.002418876 0.007370210 0.001055679 -0.002167673 0.008028765 -0.004123767 -0.000976174 0.003604387 -0.000622450 0.005181019 0.002959535 0.002856331 -0.000830314 0.001450046 0.002004924 -0.003643812 0.002064913 0.001486783 0.000099257 -0.001504635 -0.001249843 -0.007512937 0.013829265 0.010444712 0.005351703 -0.008256575 0.007472753 -0.002758399 0.000564934 0.000586077 0.005139570 0.003221481 -0.001879993 0.000899640 -0.006287312 0.013829265 0.004408761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -525.074670591069 -525.074718100454 -0.000047509385 -525.074855887757 -0.000137787303 -525.074855731346 0.000000156411 -525.074856465774 -0.000000734428 -525.074856470198 -0.000000004424 -525.074856531457 -0.000000061259 -525.074856531949 -0.000000000492 -525.074856531997 -0.000000000048 -525.074856531997 0.000000000000 -525.074856532 10 5.221311897117e+02 -2.916018746992e+03 1.019805860905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 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 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 -13.963737 -9.919020 -9.903041 -9.886634 -9.886121 -9.883440 -9.883321 -9.882240 -9.881379 -9.880345 -9.880167 -9.874739 -9.874561 -0.796383 -0.766411 -0.696590 -0.677905 -0.666086 -0.641828 -0.606677 -0.587834 -0.563648 -0.550026 -0.512379 -0.476255 -0.444333 -0.421571 -0.410345 -0.400487 -0.392526 -0.383557 -0.377863 -0.368601 -0.365242 -0.358019 -0.344554 -0.339893 -0.334603 -0.324305 -0.316386 -0.306031 -0.299677 -0.292126 -0.286135 -0.282547 -0.273482 -0.270911 -0.267468 -0.258555 -0.182942 -0.168580 0.003454 0.067482 0.075030 0.088562 0.093371 0.111832 0.114380 0.116561 0.124548 0.129032 0.130996 0.131906 0.141222 0.147954 0.150324 0.156682 0.165582 0.168645 0.170777 0.171347 0.182623 0.188372 0.189203 0.189419 0.195769 0.205016 0.207060 0.209857 0.220300 0.223225 0.230557 0.232898 0.240096 0.248749 0.268397 0.270927 0.275260 0.285810 0.294703 0.298027 0.306187 0.317651 0.327856 0.331580 0.351119 0.356648 0.368062 0.370539 0.385940 0.391850 0.397468 0.411591 0.417417 0.421773 0.435162 0.436984 0.446912 0.454482 0.482087 0.486065 0.500531 0.517970 0.527841 0.542566 0.544483 0.573327 0.597156 0.610641 0.629439 0.642160 0.650787 0.654005 0.690658 0.726366 0.764064 0.790472 0.823560 0.882057 0.898254 0.920523 0.932593 0.942038 0.968738 0.978860 0.986063 0.994095 1.010948 1.026438 1.039481 1.053893 1.078047 1.092861 1.098989 1.109258 1.129316 1.136727 1.145658 1.152301 1.174303 1.180290 1.194798 1.211067 1.222092 1.233105 1.289093 1.307377 1.313876 1.331625 1.374292 1.421969 1.443879 1.499193 22.416802 22.529357 22.579234 22.615667 22.633155 22.642530 22.653000 22.672416 22.691356 22.704250 22.713999 22.814798 31.495329 22.049370 15.960852 15.960015 15.954758 15.955486 15.956034 15.957116 15.955877 15.958001 15.957400 15.957621 15.956456 15.956700 1.696933 1.376932 1.457155 1.420521 1.374293 1.426520 1.332826 1.494155 1.389965 1.398631 1.298652 1.315893 1.268500 1.238901 0.973288 1.093548 0.977431 1.110745 1.039479 0.977585 1.051217 0.974102 1.152502 1.071788 1.125432 1.031949 1.141408 1.271080 1.167148 1.215154 1.290750 1.195203 1.232193 1.263409 1.393465 1.364092 1.280255 1.646813 1.488484 1.176259 1.025190 1.003585 1.074823 1.138863 0.981139 0.998454 1.092578 1.099772 1.044411 1.026217 1.181884 0.970945 0.964831 1.233768 1.201699 1.052253 1.293037 0.951208 1.291921 1.141395 1.228829 1.172657 1.122720 1.085748 1.134485 1.125125 1.338507 1.229954 1.416202 1.233007 1.524040 1.362104 1.467663 1.368114 1.476558 1.256369 1.472198 1.485926 1.417705 1.606692 1.381693 1.447406 1.475900 1.724778 1.612293 1.978026 1.771018 1.789797 1.723966 2.093360 2.197875 2.382506 2.263860 2.040561 1.871159 2.011591 2.521831 2.113257 2.035629 2.254464 2.544567 2.105945 1.999271 1.914537 2.178184 2.238838 2.199433 1.746640 2.011496 1.845652 2.169716 2.065271 2.055674 2.262969 2.491182 2.942136 3.057062 2.999127 3.134603 3.051614 3.168335 2.986749 3.036132 2.954071 2.877148 2.695307 2.801158 2.610812 2.790014 2.582807 2.689428 2.615553 2.656210 2.699652 2.699021 2.674713 2.760029 2.649011 2.765274 2.668601 2.729306 2.635275 2.693783 2.770440 2.955861 3.078675 2.808024 3.118839 2.860066 3.103860 57.414498 57.415728 57.408102 57.405212 57.403423 57.391204 57.395768 57.378688 57.384195 57.393031 57.382785 57.405692 80.072710 5.221311897117D+02 PT4972.700S 2017-11-22T02:51:12.000+01:00 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 N 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 -0.527823 0.279425 -0.515713 0.179410 0.285496 -0.574588 -0.581277 -0.782797 -0.786755 -0.127586 -0.859893 -0.362953 -0.713035 0.217350 0.221307 0.217961 0.226660 0.231481 0.196658 0.230079 0.210343 0.219518 0.225622 0.219984 0.213572 0.208502 0.235345 0.234004 0.225977 0.187818 0.224744 0.245470 0.255582 0.198923 0.224525 0.216661 0.00000 -9.88344 -9.88332 -9.88224 -9.88138 -9.88034 -9.88017 -9.87474 -9.87456 -0.79638 -0.76641 -0.69659 -0.67790 -0.66609 -0.64183 -0.60668 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15935 0.83110 0.83645 0.77622 0.92537 1.14207 0.99838 0.18036 0.49380 0.21562 1.17441 0.81397 0.72621 0.51045 0.86146 0.85063 0.84857 -0.01409 -0.03264 0.00332 1.17433 0.81416 0.72359 0.65191 0.87813 0.89792 0.87177 0.16601 0.18185 0.14612 1.17445 0.81384 0.74592 0.46340 0.87252 0.79987 0.88331 -0.03053 0.17198 -0.07033 1.17443 0.81392 0.74776 0.42593 0.88322 0.79911 0.87956 -0.08312 0.14533 -0.08850 1.17428 0.81417 0.72284 0.65149 0.88040 0.90006 0.88773 0.17787 0.20038 0.16415 1.17426 0.81409 0.72055 0.69305 0.86398 0.90228 0.91157 0.09953 0.19816 0.19977 1.17428 0.81425 0.72529 0.70273 0.88575 0.89469 0.91455 0.18974 0.20069 0.24122 1.17427 0.81426 0.72464 0.71653 0.91102 0.87504 0.91483 0.24267 0.16400 0.23182 1.17443 0.81414 0.73311 0.54585 0.79969 0.84319 0.91784 0.01383 0.04219 0.21597 1.17418 0.81428 0.72095 0.73033 0.92685 0.92043 0.88643 0.25895 0.23376 0.18340 1.17433 0.81423 0.72580 0.60362 0.89277 0.86802 0.88922 0.14518 0.08244 0.15765 1.17426 0.81436 0.72397 0.68735 0.89045 0.90183 0.90743 0.17552 0.20885 0.21732 0.51514 0.27291 0.51534 0.27469 0.51484 0.26893 0.51208 0.26738 0.50844 0.26145 0.51390 0.29651 0.51168 0.25876 0.51185 0.28169 0.51115 0.27805 0.51120 0.27133 0.51086 0.27549 0.51206 0.27489 0.51884 0.28044 0.50905 0.26454 0.50906 0.25703 0.51183 0.26509 0.51270 0.30651 0.51229 0.26986 0.50306 0.24520 0.50409 0.23161 0.51118 0.29264 0.51085 0.26835 0.51039 0.27864 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 N 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 -0.558716 0.257714 -0.505779 0.175572 0.302366 -0.573374 -0.577243 -0.743201 -0.769076 -0.100250 -0.849562 -0.353253 -0.701331 0.211953 0.209976 0.216237 0.220539 0.230107 0.189590 0.229556 0.206457 0.210795 0.217469 0.213651 0.213045 0.200715 0.226413 0.233913 0.223084 0.180785 0.217850 0.251737 0.264308 0.196182 0.220794 0.210976 0.00000 1.06924373e-01 4.11697374e-01 2.60811153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2718 1.0464 0.6629 1.2682 -79.1552 -87.6595 -80.8877 2.8916 2.4370 -1.6136 3.4123 -5.0921 1.6798 2.8916 2.4370 -1.6136 26.7439 2.5706 10.9148 -11.8890 6.0031 10.2042 2.4167 -3.5704 5.6238 -7.7887 -2982.9296 -715.9046 -638.4208 -1.5078 35.0860 38.4158 -22.9533 -5.8031 -28.8183 -704.9467 -603.6813 -220.4082 -33.7875 20.2769 -3.7432 0 -525.0748565 3.588E-9 9.073E-6 2.5369422,-3.7858288,1.2488867,2.1498244,1.8118644,-1.1996634 C01 [X(C12H23N1)] 0.1069244 0.4116974 0.2608112 @ 0.000008143 0.000027973 0.000015745 -0.000007508 0.000026796 -0.000002758 0.000004621 -0.000004622 -0.000001726 0.000000375 -0.000004811 0.000010634 0.000000497 -0.000009569 0.000006643 0.000008278 0.000011271 -0.000021429 -0.000022689 0.000024575 -0.000010977 -0.000005262 -0.000004859 -0.000005619 0.000003728 -0.000021513 -0.000015378 0.000006758 -0.000010840 0.000020430 -0.000010968 0.000004366 -0.000009674 0.000008158 -0.000011652 -0.000018911 -0.000001784 -0.000020502 0.000020144 0.000007259 0.000001862 -0.000004526 0.000005169 0.000000980 -0.000007010 0.000001013 0.000000322 0.000001069 -0.000002088 -0.000000616 0.000003184 0.000000365 -0.000006815 0.000003352 -0.000004233 -0.000012165 0.000004304 0.000003582 0.000004736 -0.000008820 -0.000002549 -0.000002034 -0.000011675 0.000005699 -0.000001903 -0.000007584 0.000001016 0.000000320 -0.000000851 0.000005227 0.000002418 -0.000002787 -0.000001750 0.000004174 -0.000006359 0.000003809 0.000003246 0.000006191 -0.000004974 -0.000000006 -0.000006043 -0.000002910 -0.000004599 0.000000382 -0.000008319 -0.000001844 -0.000000308 -0.000002677 -0.000001872 0.000006020 -0.000003114 0.000003842 0.000012903 -0.000003083 -0.000001719 -0.000003287 0.000002542 -0.000003484 0.000006350 0.000002908 0.000005467 0.000008123 -0.000002084 0.000004056 0.000008440 0.000006844 -0.000000978 0.000011808 158.13509999999997 AuxInfo=1/0/N:13,11,8,9,12,6,3,7,4,5,10,2,1/E:(3,4)/CRV:9.3,10.3/rA:36NCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s5;s2;s2;s1s7;s4;s10;s12;s3;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000216697 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,8,9,12,6,3,7,4,5,10,2,1/E:(3,4)/CRV:9.3,10.3/rA:36NCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s5;s2;s2;s1s7;s4;s10;s12;s3;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15938.inp" -scrdir="/scratch/" chk=000216697-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 000216697 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 14 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 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 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 2 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 (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| 0.000335 0.000079 0.089194 0.028902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.635201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.0068520471 176 404 176 51 51 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 36 36 36 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,8,9,12,6,3,7,4,5,10,2,1/E:(3,4)/CRV:9.3,10.3/rA:36NCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s5;s2;s2;s1s7;s4;s10;s12;s3;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203271 0.000000 5.899253 1.566480 0.000000 4.931755 1.545712 2.417989 0.000000 3.832823 2.412662 2.419749 1.367871 0.000000 4.563608 2.485507 1.553228 2.388818 1.529264 0.000000 2.462461 3.891797 3.858773 2.595131 1.511693 2.638440 0.000000 7.131071 1.558323 2.571979 2.539142 3.342596 3.318333 4.693405 0.000000 7.199374 1.549025 2.575674 2.584460 3.649206 3.791069 5.047990 2.535521 0.000000 1.484921 4.850549 4.534951 3.661356 2.584357 3.340396 1.558936 5.924980 5.774778 0.000000 5.354529 2.654721 3.858597 1.509302 2.582094 3.862904 3.230909 3.306715 3.127938 4.265542 0.000000 2.559889 4.940916 4.841272 3.761778 3.149491 4.065696 2.575737 6.234131 5.466316 1.556838 4.056141 0.000000 3.131569 6.202610 5.894166 5.186060 4.535731 5.171468 3.964962 7.588688 6.568191 2.591645 5.515996 1.543331 0.000000 6.032589 2.191361 1.107009 2.932863 2.938460 2.184267 4.267014 3.464603 2.592929 4.597245 4.256167 4.634997 5.469637 0.000000 6.775437 2.232269 1.105389 3.355615 3.357687 2.232525 4.753351 2.654792 3.113807 5.477605 4.756805 5.899551 6.903467 1.786205 0.000000 4.241971 3.410369 2.223301 3.251393 2.211055 1.107056 2.889860 4.379415 4.512397 3.065502 4.664728 3.840086 4.673195 2.395657 2.811761 0.000000 4.909213 3.049235 2.221989 3.027727 2.177259 1.110877 3.015985 3.377198 4.504858 3.922811 4.427283 4.907934 6.039188 3.071680 2.455753 1.772930 0.000000 2.546217 4.457848 4.261679 3.332929 2.155484 2.839039 1.108492 4.999165 5.786361 2.149404 4.056461 3.498833 4.734778 4.819580 4.977474 3.049457 2.810999 0.000000 2.747501 4.256017 4.584601 2.767695 2.171467 3.557425 1.109550 4.944378 5.294090 2.178154 2.845382 2.791382 4.255890 5.014361 5.508847 3.946995 3.899766 1.780260 0.000000 6.790010 2.209670 2.770877 2.787995 3.195495 3.054850 4.383891 1.105533 3.507094 5.721263 3.681105 6.299736 7.683330 3.831572 2.750714 4.136693 2.768287 4.449998 4.698493 0.000000 7.508214 2.215554 3.541008 2.810401 3.849314 4.180502 5.052328 1.106510 2.826971 6.363073 3.040310 6.562772 7.984242 4.344319 3.741477 5.260534 4.260505 5.415441 5.062200 1.788130 0.000000 8.069210 2.206217 2.884809 3.508204 4.257443 3.931171 5.671276 1.106880 2.751481 6.819098 4.303655 7.100866 8.374025 3.668637 2.581782 4.904330 3.944412 5.944324 6.004293 1.792814 1.786845 0.000000 6.876706 2.203230 2.841286 2.807284 3.706055 3.919755 4.978148 3.510520 1.106180 5.419381 3.299809 4.871239 5.808510 2.453288 3.567763 4.418698 4.825720 5.841508 5.250067 4.375484 3.824477 3.794410 0.000000 8.074747 2.195658 2.818374 3.535306 4.465107 4.273967 5.931005 2.811909 1.106789 6.630769 4.197219 6.381409 7.391046 2.761107 2.985132 4.939854 4.892289 6.582329 6.277450 3.803790 3.236907 2.572074 1.789667 0.000000 7.676442 2.211394 3.548316 2.920964 4.196938 4.615806 5.481799 2.763722 1.106490 6.315380 2.927402 5.919359 7.092104 3.673109 4.064924 5.420933 5.255607 6.250319 5.512209 3.807187 2.602505 3.040718 1.790976 1.784997 0.000000 2.089422 4.884481 4.216067 3.980785 2.774621 2.985441 2.176568 6.000202 5.829792 1.109499 4.886620 2.172433 2.788642 4.182076 5.057979 2.374756 3.575051 2.507947 3.084181 5.768150 6.609510 6.773464 5.455051 6.547993 6.534863 0.000000 6.221570 2.917774 4.320649 2.173176 3.313610 4.451091 4.005934 3.033613 3.369593 5.217730 1.108401 5.135213 6.612705 4.875922 5.045381 5.385950 4.819995 4.651037 3.555044 3.422699 2.428641 4.008597 3.829861 4.327226 2.910283 5.828045 0.000000 5.884993 2.992119 4.215723 2.173127 3.297227 4.471498 3.982021 3.855514 2.901429 4.724901 1.107974 4.148093 5.454062 4.362320 5.145842 5.164917 5.197705 4.929742 3.624903 4.454806 3.561509 4.702260 2.831100 3.991132 2.554093 5.320764 1.775584 0.000000 4.692412 3.590140 4.584778 2.180882 2.761941 4.241845 2.845965 4.216833 4.178256 3.826827 1.103508 3.651358 5.136917 4.970134 5.530804 4.925392 4.753129 3.672326 2.134984 4.385714 3.954134 5.269773 4.219270 5.258346 4.010879 4.646182 1.786152 1.783366 0.000000 2.812398 5.278267 5.475622 3.928533 3.547928 4.742140 2.821655 6.466730 5.746338 2.180074 3.805936 1.111012 2.186523 5.370962 6.559248 4.708886 5.517329 3.771046 2.579964 6.557545 6.613539 7.411691 5.202591 6.754746 6.001220 3.084333 4.836990 3.862753 3.173257 0.000000 3.485508 4.087868 4.043719 3.089348 2.737773 3.578243 2.743575 5.491565 4.448500 2.180371 3.494062 1.108079 2.181977 3.731337 5.127919 3.465705 4.560060 3.773039 3.045982 5.707046 5.847429 6.285886 3.788550 5.341414 4.946491 2.526944 4.596645 3.440136 3.381999 1.778765 0.000000 1.028258 6.503564 6.430938 5.097841 4.170637 5.150085 2.702924 7.352522 7.466574 2.107176 5.238803 2.851687 3.542940 6.625865 7.345945 5.002486 5.470665 2.839283 2.556796 7.026317 7.584692 8.358245 7.176782 8.417068 7.805988 2.977466 6.043519 5.777622 4.410295 2.687164 3.816187 0.000000 1.026334 6.960376 6.532262 5.753864 4.648342 5.231723 3.390749 7.983318 7.871026 2.117108 6.203767 2.857152 2.885037 6.531273 7.399942 4.728937 5.630858 3.490275 3.722635 7.675429 8.407754 8.880072 7.442791 8.714788 8.400438 2.404718 7.126494 6.629734 5.562083 3.214322 3.858815 1.692880 0.000000 2.849151 7.082353 6.772861 5.952893 5.195243 5.878833 4.336981 8.391451 7.555333 2.875244 6.205603 2.204675 1.107159 6.436147 7.765803 5.351746 6.631920 4.952077 4.534269 8.388821 8.758440 9.230053 6.845717 8.408812 8.042363 3.168083 7.270863 6.232311 5.666041 2.551551 3.112873 3.161545 2.335289 0.000000 4.142143 6.549748 6.376546 5.594607 5.180877 5.875896 4.771245 7.996803 6.666195 3.552196 5.747163 2.200994 1.105299 5.838633 7.409365 5.448883 6.825709 5.647781 4.930602 8.227294 8.319864 8.749041 5.793673 7.485786 7.110384 3.802213 6.846517 5.472898 5.418121 2.538773 2.524236 4.406871 3.909551 1.782412 0.000000 3.496791 6.232503 5.659106 5.423695 4.661153 4.963628 4.267750 7.650151 6.614991 2.854813 6.014066 2.198009 1.107145 5.131163 6.580810 4.270980 5.833534 4.930770 4.801948 7.723728 8.183275 8.337653 5.839965 7.313746 7.285109 2.598764 7.107250 5.979423 5.781237 3.112818 2.550381 4.151835 3.146657 1.789360 1.786214 0.000000 C12H23N 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,8,9,12,6,3,7,4,5,10,2,1/E:(3,4)/CRV:9.3,10.3/rA:36NCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s5;s2;s2;s1s7;s4;s10;s12;s3;s3;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s12;s1;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3310098 0.4035628 0.3908103 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38017 LenC2= 7322 LenP2D= 24429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.22D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.698842638942 -524.814524386115 -0.115681747172 -525.071032613484 -0.256508227369 -525.069925179030 0.001107434453 -525.074175748680 -0.004250569650 -525.074692381528 -0.000516632848 -525.074706343553 -0.000013962025 -525.074896178766 -0.000189835212 -525.074896804095 -0.000000625329 -525.074896774572 0.000000029523 -525.074896845872 -0.000000071301 -525.074896850113 -0.000000004240 -525.074896850847 -0.000000000734 -525.074896850864 -0.000000000017 -525.074896850872 -0.000000000008 -525.074896851 15 5.221310011672e+02 -2.916018315254e+03 1.019805565189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 402653184 MDV= 281225547 LenX= 281225547 LenY= 281194130 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096572. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.38D-15 1.00D-09 XBig12= 1.56D+02 6.62D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.38D-15 1.00D-09 XBig12= 3.05D+01 2.14D+00. 108 vectors produced by pass 2 Test12= 6.38D-15 1.00D-09 XBig12= 3.90D-02 2.32D-02. 108 vectors produced by pass 3 Test12= 6.38D-15 1.00D-09 XBig12= 6.43D-06 2.26D-04. 41 vectors produced by pass 4 Test12= 6.38D-15 1.00D-09 XBig12= 3.52D-10 1.38D-06. 3 vectors produced by pass 5 Test12= 6.38D-15 1.00D-09 XBig12= 1.06D-14 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.732 -9.267 124.431 -2.129 4.547 121.669 233.734 -29.379 211.619 -8.149 16.036 204.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1879.900S 2017-11-22T02:59:09.000+01:00 -13.96374 -9.91902 -9.90305 -9.88666 -9.88614 -9.88344 -9.88332 -9.88225 -9.88139 -9.88036 -9.88017 -9.87473 -9.87455 -0.79638 -0.76642 -0.69659 -0.67791 -0.66610 -0.64183 -0.60667 -0.58784 -0.56365 -0.55003 -0.51238 -0.47626 -0.44433 -0.42158 -0.41035 -0.40049 -0.39253 -0.38356 -0.37787 -0.36860 -0.36524 -0.35802 -0.34455 -0.33989 -0.33460 -0.32430 -0.31639 -0.30604 -0.29968 -0.29213 -0.28614 -0.28255 -0.27348 -0.27092 -0.26747 -0.25856 -0.18295 -0.16858 0.00345 0.06747 0.07503 0.08858 0.09338 0.11183 0.11436 0.11656 0.12455 0.12902 0.13099 0.13190 0.14122 0.14795 0.15032 0.15669 0.16558 0.16863 0.17077 0.17135 0.18262 0.18837 0.18920 0.18941 0.19577 0.20502 0.20706 0.20985 0.22030 0.22322 0.23057 0.23289 0.24009 0.24874 0.26840 0.27092 0.27526 0.28580 0.29470 0.29802 0.30617 0.31766 0.32785 0.33157 0.35111 0.35664 0.36806 0.37053 0.38594 0.39185 0.39747 0.41157 0.41740 0.42177 0.43516 0.43699 0.44688 0.45448 0.48208 0.48599 0.50051 0.51796 0.52781 0.54253 0.54445 0.57334 0.59717 0.61066 0.62946 0.64217 0.65078 0.65401 0.69065 0.72636 0.76409 0.79047 0.82360 0.88206 0.89824 0.92052 0.93259 0.94202 0.96875 0.97884 0.98603 0.99409 1.01094 1.02645 1.03946 1.05390 1.07805 1.09286 1.09897 1.10925 1.12931 1.13673 1.14566 1.15232 1.17429 1.18029 1.19479 1.21106 1.22209 1.23309 1.28910 1.30736 1.31388 1.33163 1.37428 1.42196 1.44388 1.49918 22.41679 22.52935 22.57923 22.61566 22.63315 22.64253 22.65301 22.67241 22.69135 22.70425 22.71399 22.81478 31.49533 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 N 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 -0.558696 0.258289 -0.506112 0.174943 0.302625 -0.573421 -0.577319 -0.743288 -0.768996 -0.100136 -0.849423 -0.353457 -0.701248 0.212037 0.210029 0.216240 0.220534 0.230061 0.189586 0.229549 0.206466 0.210778 0.217478 0.213629 0.213045 0.200660 0.226457 0.233963 0.223077 0.180831 0.217858 0.251740 0.264294 0.196171 0.220795 0.210963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.042662 0.258289 -0.084046 0.174943 0.302625 -0.136647 -0.157672 -0.096496 -0.124845 0.100524 -0.165926 0.045231 -0.073319 0.00000 1.05043959e-01 4.86145535e-01 3.79877065e-02 1.59731881e+02 -9.26676211e+00 1.24430666e+02 -2.12923517e+00 4.54668782e+00 1.21669127e+02 -13.7210 -7.9539 -0.0008 -0.0007 -0.0002 5.3612 22.8819 46.1383 57.1546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2515 45.7981 56.6997 90.5858 114.8945 150.3485 171.2821 211.1813 217.5082 227.8531 234.6126 240.8103 253.4716 274.1760 288.4687 319.5511 333.8226 362.9150 390.3343 420.8768 460.2455 503.3906 551.0499 585.5705 624.0870 640.3461 662.3063 754.3099 773.9140 806.5965 852.1539 881.5543 917.2823 925.3514 942.3068 961.0413 972.1139 988.9669 1002.9021 1016.2018 1029.4426 1042.8323 1059.5853 1083.7856 1104.9121 1119.4461 1130.1901 1142.1522 1190.9078 1198.9069 1210.8651 1230.4587 1248.2622 1264.2365 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