Gaussian 09 GINC-KIMIK2033 CBGUSER 000249496 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,19,20,17,18,5,6,11,12,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;;s11;s7;s8;s1s3s11;s2s4s12;s11;s12;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25991.inp" -scrdir="/scratch/" chk=000249496.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 000249496 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 17 17 18 18 19 19 20 5 15 6 16 15 16 7 9 21 8 10 22 13 23 24 14 25 26 27 28 29 30 31 32 12 15 17 16 18 33 34 35 36 37 38 19 39 20 40 20 41 42 1.4869 1.3646 1.4827 1.3696 1.2089 1.2101 1.5323 1.5153 1.1132 1.5315 1.5191 1.1118 1.5251 1.1081 1.1107 1.5242 1.1113 1.1077 1.1046 1.0999 1.0934 1.0962 1.1015 1.0957 1.4034 1.4968 1.4017 1.4941 1.4025 1.0957 1.1002 1.0947 1.0992 1.0957 1.0961 1.3978 1.0927 1.3976 1.0927 1.3982 1.0904 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 7 7 9 2 2 2 8 8 10 5 5 5 13 13 23 6 6 6 14 14 25 5 5 5 27 27 28 6 6 6 30 30 31 12 12 15 11 11 16 7 7 7 33 33 34 8 8 8 36 36 37 1 1 3 2 2 4 11 11 19 12 12 20 17 17 20 18 18 19 1 2 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 7 9 21 9 21 21 8 10 22 10 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 17 17 16 18 18 33 34 35 34 35 35 36 37 38 37 38 38 3 11 11 4 12 12 19 39 39 20 40 40 20 41 41 19 42 42 118.0739 118.4011 102.5529 108.0552 106.3134 115.8114 111.4119 111.7842 102.3066 108.1363 106.9203 113.7027 113.1844 111.7916 113.4929 108.701 108.5971 110.2744 109.2355 106.2749 112.1949 108.973 109.5831 109.6895 110.2643 105.9349 111.144 111.2416 112.2644 105.9317 107.8334 108.146 112.0126 110.7248 111.7046 107.1699 107.8435 107.1422 122.7499 119.945 117.3027 121.6333 119.7663 118.5857 111.7823 110.4205 111.3039 107.3489 107.8917 107.9188 111.0082 112.074 111.1882 107.6156 107.2623 107.4684 123.2499 109.4922 127.1779 122.3065 108.9708 128.6828 120.016 119.7047 120.2774 120.0987 119.4591 120.4403 120.0962 119.8039 120.0999 120.0704 119.8547 120.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 5 16 16 16 6 6 1 1 1 9 9 9 21 21 21 1 1 1 7 7 7 21 21 21 2 2 2 10 10 10 22 22 22 2 2 2 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 15 15 17 17 12 12 17 17 12 12 15 15 11 11 18 18 11 11 16 16 11 11 39 39 12 12 40 40 17 17 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 15 15 6 6 6 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 3 11 8 10 22 4 12 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 14 25 26 14 25 26 14 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 18 16 18 1 3 1 3 19 39 19 39 2 4 2 4 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 167.2401 -69.9563 50.1836 -9.7086 173.3357 164.6974 -75.0102 45.5178 1.2443 179.1316 66.1602 -170.7447 -55.5265 -51.2531 71.8419 -172.9399 179.5147 -57.3903 57.8279 -38.319 79.4618 -159.1926 75.9863 -166.2329 -44.8873 -154.9626 -37.1818 84.1638 -81.0417 40.6304 156.1264 162.6164 -75.7116 39.7844 33.6344 155.3064 -89.1976 -55.0549 64.5104 -176.163 57.822 177.3873 -63.2861 -172.4924 -52.9271 66.3995 66.7643 -52.6702 -172.5092 -55.4622 -174.8967 65.2643 -171.9059 68.6596 -51.1794 58.3275 -62.0407 177.654 -62.9338 176.698 56.3927 -179.2261 60.4057 -59.8995 -1.8664 179.5432 177.5488 -1.0416 -53.2812 129.9143 127.289 -49.5155 0.6364 -178.8674 -179.9171 0.5791 138.4264 -43.8612 -42.967 134.7453 0.7419 -178.7462 -177.8914 2.6205 0.073 -179.8979 179.5739 -0.397 -0.0344 179.9651 179.4487 -0.5518 -0.3749 179.6256 179.596 -0.4035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12291 LenP2D= 38837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.57D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00320 0.00344 0.00432 0.00446 0.00514 0.00675 0.00722 0.01136 0.01268 0.01735 0.02010 0.02079 0.02084 0.02092 0.02101 0.02112 0.02117 0.02222 0.03319 0.03391 0.03556 0.03739 0.03971 0.04144 0.04799 0.04834 0.05019 0.05131 0.05525 0.05560 0.05600 0.05615 0.05628 0.05664 0.05733 0.05749 0.05788 0.06220 0.07938 0.08120 0.08519 0.08724 0.12281 0.12473 0.15406 0.15866 0.15906 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16004 0.16009 0.16012 0.16018 0.16129 0.16247 0.16941 0.17381 0.19261 0.19418 0.21766 0.21971 0.22005 0.22615 0.24103 0.24551 0.24757 0.24946 0.24979 0.25194 0.27221 0.27619 0.29251 0.29495 0.29931 0.30194 0.30569 0.30978 0.32263 0.32378 0.32450 0.32480 0.32547 0.32799 0.32874 0.33184 0.33498 0.33569 0.33692 0.33748 0.33792 0.33990 0.34097 0.34120 0.34158 0.34176 0.34206 0.34287 0.34420 0.34502 0.34591 0.34772 0.34809 0.35720 0.39772 0.41675 0.44360 0.45637 0.45822 0.46182 0.51504 0.51770 0.55308 0.86246 0.99712 RFO step: Lambda=-6.68289068D-07. 1 2 3 0.00188608 0.00000143 0.00000000 0.00000090 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.85904 2.61836 2.85273 2.63850 2.37457 2.37068 2.90686 2.90213 2.09256 2.90191 2.90085 2.09241 2.91694 2.09498 2.09174 2.91460 2.09262 2.09461 2.08197 2.08287 2.08984 2.08775 2.08402 2.08906 2.69386 2.84113 2.67619 2.83533 2.67987 2.08788 2.08584 2.08867 2.08596 2.09075 2.08793 2.66594 2.06852 2.66561 2.06633 2.67088 2.06943 2.06957 2.04173 2.04154 1.83801 1.90234 1.85902 2.01889 1.92130 1.91619 1.84186 1.89825 1.86470 1.99121 1.93840 1.92301 2.00586 1.87289 1.88592 1.91909 1.91158 1.86281 1.98160 1.89583 1.87496 1.92232 1.92126 1.86357 1.93819 1.92790 1.91293 1.88666 1.90457 1.89275 1.93223 1.93499 1.91790 1.90322 1.88928 1.88502 2.17253 2.08446 2.02550 2.12714 2.08131 2.06897 1.94895 1.92883 1.92758 1.88776 1.88041 1.88838 1.93103 1.93985 1.93611 1.88448 1.88851 1.88187 2.16687 1.95098 2.16153 2.15419 1.93698 2.19098 2.10933 2.06497 2.10887 2.10911 2.06947 2.10446 2.08985 2.09285 2.10047 2.09135 2.09210 2.09963 2.77826 -1.32847 0.73791 -0.14057 3.09160 2.71105 -1.42879 0.64662 -0.02739 3.06785 1.12216 -3.02092 -1.01807 -0.97923 1.16087 -3.11946 3.11967 -1.02342 0.97944 -0.90285 1.19023 -3.00848 1.16328 -3.02683 -0.94235 -2.93299 -0.83992 1.24456 -1.12343 1.02152 3.03126 3.07698 -1.06127 0.94848 0.89100 3.03594 -1.23750 -1.05329 1.06139 -3.13932 0.99733 3.11201 -1.08870 -3.09175 -0.97707 1.10541 1.10017 -1.00201 -3.09097 -1.01490 -3.11708 1.07714 -3.05664 1.12436 -0.96459 1.04155 -1.05195 3.13765 -1.08875 3.10094 1.00735 -3.13909 1.05060 -1.04299 -0.20565 3.05283 2.97780 -0.04691 -0.71293 2.51892 2.38809 -0.66325 0.03292 -3.11655 -3.07027 0.06344 2.64261 -0.54652 -0.61508 2.47898 0.02538 -3.13490 -3.00324 0.11966 0.00347 3.13853 -3.13004 0.00502 0.01098 3.13692 -3.11155 0.01439 -0.02550 3.13180 3.12265 -0.00323 0.00000 0.00000 0.00013 0.00010 0.00000 -0.00012 0.00002 0.00001 0.00000 0.00010 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00004 -0.00010 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00007 -0.00007 0.00004 0.00001 0.00009 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00010 0.00006 0.00004 -0.00003 -0.00002 -0.00005 0.00004 0.00003 -0.00012 0.00003 0.00003 0.00010 0.00002 -0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00014 0.00002 0.00009 0.00005 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00001 -0.00007 -0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00006 0.00003 0.00010 0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00010 0.00014 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00004 -0.00004 0.00003 -0.00001 0.00007 0.00001 -0.00001 -0.00003 -0.00002 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0.00030 -0.00020 -0.00001 0.00019 0.00008 -0.00007 -0.00005 0.00008 -0.00005 0.00012 0.00003 0.00000 -0.00018 -0.00049 0.00025 0.00059 0.00000 -0.00040 0.00004 -0.00004 0.00006 0.00006 -0.00038 0.00053 -0.00020 0.00003 0.00002 -0.00005 0.00004 0.00004 -0.00007 0.00004 0.00008 -0.00013 -0.00002 0.00014 -0.00013 -0.00008 -0.00065 -0.00061 0.00084 -0.00011 0.00009 0.00027 0.00001 0.00196 0.00094 -0.00036 -0.00075 -0.00060 0.00033 -0.00006 0.00009 -0.00036 -0.00075 -0.00060 0.00039 0.00079 0.00074 -0.00010 0.00031 0.00026 0.00071 0.00112 0.00107 0.00063 0.00006 0.00034 0.00087 0.00030 0.00058 0.00038 -0.00019 0.00009 -0.00086 -0.00058 -0.00055 -0.00148 -0.00120 -0.00117 -0.00069 -0.00041 -0.00038 0.00065 0.00059 0.00077 0.00099 0.00094 0.00112 0.00088 0.00083 0.00101 -0.00091 -0.00075 -0.00135 -0.00020 -0.00003 -0.00063 -0.00030 -0.00013 -0.00073 -0.00051 -0.00005 -0.00007 0.00039 -0.00080 -0.00175 -0.00123 -0.00218 -0.00016 0.00005 0.00026 0.00046 -0.00015 -0.00120 -0.00061 -0.00166 -0.00049 0.00008 -0.00005 0.00052 0.00001 -0.00002 -0.00020 -0.00023 0.00034 0.00000 -0.00024 -0.00057 -0.00010 0.00024 -0.00007 0.00026 2.85906 2.61835 2.85310 2.63867 2.37459 2.37062 2.90690 2.90216 2.09255 2.90227 2.90058 2.09240 2.91695 2.09498 2.09172 2.91479 2.09276 2.09432 2.08196 2.08280 2.08986 2.08774 2.08391 2.08903 2.69394 2.84087 2.67626 2.83531 2.68003 2.08786 2.08575 2.08867 2.08594 2.09073 2.08792 2.66590 2.06850 2.66566 2.06623 2.67081 2.06945 2.06957 2.04190 2.04163 1.83801 1.90193 1.85880 2.01861 1.92186 1.91651 1.84113 1.89821 1.86467 1.99174 1.93880 1.92283 2.00567 1.87282 1.88609 1.91893 1.91177 1.86289 1.98095 1.89562 1.87569 1.92234 1.92140 1.86357 1.93826 1.92796 1.91269 1.88691 1.90437 1.89280 1.93253 1.93503 1.91732 1.90325 1.88917 1.88532 2.17233 2.08445 2.02569 2.12722 2.08123 2.06892 1.94903 1.92878 1.92770 1.88779 1.88041 1.88819 1.93054 1.94010 1.93670 1.88448 1.88811 1.88191 2.16683 1.95104 2.16159 2.15382 1.93751 2.19078 2.10936 2.06499 2.10881 2.10914 2.06951 2.10439 2.08989 2.09294 2.10034 2.09133 2.09224 2.09951 2.77818 -1.32912 0.73730 -0.13973 3.09149 2.71114 -1.42852 0.64664 -0.02544 3.06879 1.12181 -3.02167 -1.01867 -0.97890 1.16081 -3.11937 3.11931 -1.02416 0.97884 -0.90246 1.19102 -3.00774 1.16319 -3.02652 -0.94209 -2.93228 -0.83880 1.24563 -1.12280 1.02158 3.03160 3.07784 -1.06097 0.94906 0.89138 3.03575 -1.23741 -1.05415 1.06081 -3.13986 0.99585 3.11081 -1.08986 -3.09245 -0.97748 1.10503 1.10081 -1.00142 -3.09020 -1.01391 -3.11615 1.07826 -3.05576 1.12519 -0.96358 1.04064 -1.05269 3.13630 -1.08894 3.10091 1.00672 -3.13938 1.05047 -1.04372 -0.20616 3.05278 2.97773 -0.04651 -0.71373 2.51717 2.38685 -0.66543 0.03276 -3.11651 -3.07001 0.06390 2.64246 -0.54771 -0.61569 2.47733 0.02489 -3.13483 -3.00329 0.12018 0.00348 3.13851 -3.13024 0.00479 0.01132 3.13693 -3.11179 0.01382 -0.02560 3.13204 3.12258 -0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000038 0.007393 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.240474e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 17 17 18 18 19 19 20 5 15 6 16 15 16 7 9 21 8 10 22 13 23 24 14 25 26 27 28 29 30 31 32 12 15 17 16 18 33 34 35 36 37 38 19 39 20 40 20 41 42 1.5129 1.3856 1.5096 1.3962 1.2566 1.2545 1.5382 1.5357 1.1073 1.5356 1.5351 1.1073 1.5436 1.1086 1.1069 1.5423 1.1074 1.1084 1.1017 1.1022 1.1059 1.1048 1.1028 1.1055 1.4255 1.5035 1.4162 1.5004 1.4181 1.1049 1.1038 1.1053 1.1038 1.1064 1.1049 1.4108 1.0946 1.4106 1.0935 1.4134 1.0951 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 1 1 1 7 7 9 2 2 2 8 8 10 5 5 5 13 13 23 6 6 6 14 14 25 5 5 5 27 27 28 6 6 6 30 30 31 12 12 15 11 11 16 7 7 7 33 33 34 8 8 8 36 36 37 1 1 3 2 2 4 11 11 19 12 12 20 17 17 20 18 18 19 1 2 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 7 9 21 9 21 21 8 10 22 10 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 17 17 16 18 18 33 34 35 34 35 35 36 37 38 37 38 38 3 11 11 4 12 12 19 39 39 20 40 40 20 41 41 19 42 42 116.9826 116.9716 105.3102 108.9962 106.5142 115.6739 110.0826 109.7897 105.531 108.7619 106.8393 114.088 111.0621 110.1805 114.9275 107.3086 108.055 109.956 109.5256 106.7313 113.5371 108.6233 107.4271 110.1409 110.0801 106.7747 111.0501 110.4607 109.6028 108.0976 109.1238 108.4468 110.7084 110.8666 109.8873 109.0462 108.2476 108.0037 124.4769 119.4306 116.0524 121.8763 119.2502 118.5433 111.6666 110.514 110.4424 108.1605 107.7394 108.196 110.6401 111.1452 110.9308 107.973 108.2034 107.8235 124.1527 111.783 123.8467 123.4261 110.9811 125.5339 120.8555 118.3139 120.8291 120.8429 118.5718 120.5766 119.7395 119.9117 120.3478 119.8254 119.8683 120.3002 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 15 15 15 5 5 16 16 16 6 6 1 1 1 9 9 9 21 21 21 1 1 1 7 7 7 21 21 21 2 2 2 10 10 10 22 22 22 2 2 2 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 15 15 17 17 12 12 17 17 12 12 15 15 11 11 18 18 11 11 16 16 11 11 39 39 12 12 40 40 17 17 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 5 5 5 15 15 6 6 6 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 3 11 8 10 22 4 12 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 14 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179.4392 178.9145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = -0.0001|-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 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 0 256.16879999999986 AuxInfo=1/0/N:13,14,9,10,7,8,19,20,17,18,5,6,11,12,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;;s11;s7;s8;s1s3s11;s2s4s12;s11;s12;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.766770 0.000000 2.265521 5.222520 0.000000 2.992517 2.260923 3.795873 0.000000 1.486867 4.803048 2.750629 3.705079 0.000000 4.596173 1.482719 6.184078 2.736221 5.283943 0.000000 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3.773192 4.923577 5.916480 6.699164 1.797765 0.000000 6.607886 3.440877 7.983992 4.061878 7.297543 2.175556 7.531543 2.852259 6.790278 1.105482 6.678015 5.475619 6.429310 4.258567 7.038171 4.148785 7.879561 5.779316 8.085753 7.142079 8.318579 2.539563 8.313171 8.112303 3.223092 2.575405 5.735238 7.063894 7.471725 1.790951 1.786594 0.000000 3.495152 4.846589 5.473644 4.087783 2.908656 4.621451 2.205140 5.095337 2.874127 5.807881 5.638464 5.527862 1.104856 4.437606 4.783684 4.567877 6.948067 6.757024 7.960239 7.872753 3.910315 3.654277 2.537557 3.109098 6.092878 5.425626 2.415362 3.939140 2.961487 6.733884 5.848566 6.031545 0.000000 2.659321 3.622777 4.969711 3.512471 2.847963 3.805271 2.189768 4.141769 3.444402 5.214073 4.487294 4.241837 1.103780 3.297296 3.983042 3.497744 5.738232 5.333519 6.589609 6.410107 3.850999 3.159531 3.104637 2.552911 4.964942 4.782899 3.021911 4.344349 3.989589 5.939157 5.381723 5.689410 1.788640 0.000000 3.958048 5.331758 6.136661 5.189865 3.542593 5.299624 2.189982 5.344706 4.168687 6.712368 6.062868 5.978321 1.105278 4.219991 5.343293 5.283612 7.220050 7.052354 8.135543 8.053646 4.359772 4.564985 2.542143 2.493555 6.231645 5.777169 3.958481 5.230318 4.269348 7.482349 6.951591 7.004987 1.785077 1.789384 0.000000 4.633618 2.642802 6.765661 4.354397 5.503558 2.838318 5.030927 2.190328 6.074140 4.289589 5.173406 4.234620 3.962752 1.103844 5.532935 3.602477 6.216467 4.568815 6.454642 5.713284 6.424609 3.098319 5.991916 4.990874 2.549700 3.105956 5.428450 6.752742 6.796020 4.537458 4.954888 4.829917 4.454177 2.963529 4.073379 0.000000 5.019312 3.428331 7.261336 4.522199 5.463487 2.851752 4.802540 2.198633 5.726678 4.264321 6.127673 5.279322 3.377885 1.106375 6.130511 4.238025 7.359577 5.895451 7.815064 7.157896 6.504623 2.608903 5.558360 5.065703 3.112013 2.544081 4.941573 6.555044 6.230178 4.830333 4.948316 4.438293 3.513766 2.680502 3.354943 1.787799 0.000000 6.265102 3.954798 8.457413 5.708979 6.939543 3.529413 6.264298 2.194797 7.358962 4.765219 6.928738 5.911256 4.950042 1.104885 7.244621 5.104786 7.985970 6.129879 8.153226 7.293854 7.918321 3.808978 7.077605 6.298888 2.524781 2.537301 6.601379 8.126177 7.937928 4.957082 5.668541 4.953169 5.249655 4.160604 4.775543 1.789201 1.786942 0.000000 3.808842 5.782772 2.631237 5.099817 4.880690 7.143310 5.938294 8.087692 5.663407 7.771908 2.161997 3.436535 6.732428 7.953774 2.625360 4.711074 1.094612 3.909399 2.184300 3.440995 4.611147 7.151257 6.748045 5.659428 8.195365 9.094639 6.036299 5.264883 6.609322 7.955056 7.309157 8.794582 7.301854 6.225936 7.556790 7.050993 8.111738 8.837272 0.000000 4.992857 2.444784 5.801534 3.837449 6.446266 3.757925 6.972729 4.364465 6.828367 4.051293 3.437276 2.165628 6.608265 4.901624 4.750136 2.685338 3.908215 1.093452 3.438741 2.180501 7.057646 4.518766 8.062932 6.932477 3.953417 5.343363 6.333231 6.839756 7.898946 3.674391 4.090064 5.134733 6.984892 5.560551 7.281764 4.272465 5.607502 5.628661 5.002605 0.000000 5.654813 6.100116 4.999371 6.206660 6.991348 7.585220 7.856790 8.332747 7.756855 8.027725 3.447667 3.935657 8.340924 8.376524 4.651096 5.426419 2.174913 3.438409 1.095097 2.181942 6.925383 7.950420 8.802570 7.479300 8.100325 9.389677 7.883968 7.419861 8.789161 7.859172 7.699088 9.128583 8.963000 7.587878 9.071583 7.430485 8.846734 9.113806 2.517826 4.348915 0.000000 6.092780 4.830408 6.202615 5.734462 7.595114 6.237769 8.259686 6.778903 8.213538 6.508232 3.933350 3.449015 8.276143 7.082870 5.431097 4.679637 3.437600 2.174351 2.181493 1.095168 7.887545 6.905814 9.329434 7.982771 6.287707 7.795225 7.999009 8.043165 9.306839 6.063976 6.397310 7.598072 8.823942 7.308041 8.939517 6.254529 7.791971 7.706032 4.352022 2.512262 2.519213 0.000000 0.3418419 0.2961568 0.1906733 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12170 LenP2D= 38167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.09D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.127267960823 -922.105585037613 0.021682923210 -922.420082084305 -0.314497046691 -922.517910097112 -0.097828012807 -922.617131141047 -0.099221043935 -922.622324613354 -0.005193472307 -922.622717472910 -0.000392859556 -922.622839267884 -0.000121794974 -922.622849877481 -0.000010609597 -922.622930438048 -0.000080560568 -922.622929988832 0.000000449217 -922.622930834665 -0.000000845834 -922.622930905620 -0.000000070954 -922.622930942151 -0.000000036532 -922.622930943915 -0.000000001764 -922.622930943967 -0.000000000052 -922.622930943976 -0.000000000009 -922.622930944 17 9.191059578669e+02 -5.470103968990e+03 1.970027297679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13001235e+00 1.32203484e-01 -8.82542671e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 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 -0.014053510 0.004491836 -0.011747202 -0.007145633 -0.007670457 -0.015602824 0.055222978 -0.013789816 0.039369709 0.032339955 0.034825603 0.049299172 0.006383038 -0.000577063 -0.009241362 -0.007140077 -0.000802410 -0.001672319 0.009904975 0.002686741 -0.005942586 -0.007296491 0.004307887 0.000440078 -0.003963795 0.000814487 0.014206214 0.002791735 0.001039797 0.013198794 0.011052435 0.000465930 0.005604444 -0.002492734 0.007934340 0.001427177 -0.005902153 -0.001524450 0.001905057 0.001340525 -0.001485296 -0.007567591 -0.044312904 0.001041770 -0.028514528 -0.017967293 -0.034793349 -0.035907669 0.007990915 -0.003791070 0.000918523 -0.009830297 0.000137851 -0.000680533 0.005365984 -0.010041351 -0.003241893 -0.008790100 -0.006722318 -0.001168451 -0.002590696 0.004022642 0.000500066 -0.004975117 0.000201753 0.000289530 0.000358105 0.000269528 0.000834915 0.000766476 0.000066678 0.002894878 0.002070371 0.001887883 0.003317556 0.001024019 0.001436614 0.000824976 0.001240428 0.001203806 -0.002358267 0.002222091 -0.000917092 0.000489179 0.003888157 0.007126090 -0.001676280 -0.004150962 -0.003946158 -0.003862607 0.001025287 0.000526940 0.000904024 -0.002834285 0.005761789 -0.000766455 -0.000463571 0.004692513 0.004365765 -0.000430515 -0.001615558 -0.001121061 -0.001271671 0.003163163 -0.005562843 0.002491628 -0.002484686 -0.000495332 0.002049904 0.005791559 0.002184372 -0.003673342 0.000616076 -0.004994682 0.001491313 0.000748958 0.000115998 -0.000310912 0.000470159 0.000408112 0.000904380 -0.003000279 -0.001084172 -0.002328639 -0.002571038 -0.000289882 0.055222978 0.011890426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.640762694909 -922.640993113907 -0.000230418998 -922.640992515924 0.000000597983 -922.641096351362 -0.000103835438 -922.641093683644 0.000002667718 -922.641096874663 -0.000003191019 -922.641096867880 0.000000006783 -922.641096892795 -0.000000024915 -922.641096893176 -0.000000000382 -922.641096893326 -0.000000000150 -922.641096893327 -0.000000000001 -922.641096893 11 9.180642575651e+02 -5.393049953458e+03 1.932277605429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 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 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 -18.802510 -18.794535 -18.758420 -18.752190 -10.030286 -10.024756 -9.961835 -9.953830 -9.939518 -9.937929 -9.924170 -9.923834 -9.923263 -9.922082 -9.902354 -9.896156 -9.892611 -9.884001 -9.878811 -9.876281 -1.004501 -0.997437 -0.927625 -0.920608 -0.799238 -0.735929 -0.728311 -0.704472 -0.699586 -0.663492 -0.650858 -0.612903 -0.594653 -0.576744 -0.571065 -0.548354 -0.530927 -0.504499 -0.489118 -0.475184 -0.458524 -0.431213 -0.424785 -0.416166 -0.408774 -0.406404 -0.398802 -0.393335 -0.387638 -0.384590 -0.382780 -0.372071 -0.370149 -0.360739 -0.353797 -0.343629 -0.338234 -0.336236 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-0.24611 0.42058 2.32855 0.73688 -1.54170 0.28793 1.48679 -1.03776 0.83560 0.36749 0.22644 0.21228 -0.25654 -0.53153 -0.02640 -0.05802 0.01848 -0.20456 -0.06880 0.33405 0.21442 0.01259 0.08357 -1.06631 -0.10294 -0.16111 0.78500 0.11957 -0.18498 -1.06981 -0.35224 -0.66567 0.15809 0.71331 -0.05680 -0.28645 -0.22685 -0.55273 0.76316 0.04356 -1.50011 0.83657 0.36430 -0.01054 -0.76433 -1.21403 1.28119 0.30611 -1.68521 -0.05597 1.44661 1.11812 -0.35835 0.72893 1.10543 -0.41204 0.06138 -0.36565 -2.50384 0.00321 0.03004 0.06220 0.01002 -0.04204 -0.00453 -0.08130 -0.00519 -0.06360 -0.03492 0.08333 0.01683 0.02531 0.00088 0.00659 -0.00157 0.01093 -0.05672 -0.05533 -0.03279 0.00647 -0.00583 0.00373 0.00985 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13241 0.85925 0.94889 0.91605 1.19934 1.01152 1.20231 0.40041 0.19771 0.41589 1.13241 0.85926 0.94701 0.92322 1.07428 1.12216 1.21539 0.26416 0.33892 0.42243 1.13253 0.85916 0.97433 0.86522 1.06605 1.26332 1.04582 0.25770 0.44051 0.34575 1.13252 0.85914 0.97314 0.87228 1.19330 1.14871 1.03519 0.39321 0.33202 0.30440 1.17453 0.81402 0.75048 0.55965 0.84625 0.75946 0.91037 0.08126 0.01973 0.03279 1.17452 0.81402 0.75082 0.53838 0.87625 0.74721 0.89758 0.04400 0.07330 0.01428 1.17429 0.81423 0.72515 0.63243 0.88158 0.89751 0.88244 0.10946 0.12801 0.14593 1.17429 0.81423 0.72591 0.61935 0.88426 0.92123 0.85792 0.14210 0.17551 0.06233 1.17421 0.81433 0.72517 0.69714 0.93955 0.91082 0.87501 0.23581 0.19774 0.15151 1.17422 0.81431 0.72574 0.69574 0.91085 0.92322 0.88596 0.19801 0.21598 0.16497 1.17434 0.81377 0.75334 0.48495 0.90382 0.91256 0.78692 -0.16408 -0.04641 0.20073 1.17434 0.81376 0.75184 0.50107 0.91787 0.89034 0.79742 -0.15056 -0.04878 0.20015 1.17423 0.81438 0.72311 0.69627 0.87411 0.91553 0.91873 0.14639 0.22402 0.21805 1.17424 0.81437 0.72383 0.69462 0.90482 0.92299 0.87934 0.19064 0.22713 0.15820 1.17458 0.81377 0.80088 0.27556 0.86887 0.82628 0.75838 0.09681 0.07100 0.13918 1.17459 0.81376 0.79975 0.27849 0.78568 0.87876 0.78581 0.08711 0.09604 0.11756 1.17440 0.81398 0.75540 0.56146 0.95834 0.90097 0.74812 0.19068 0.04358 0.22455 1.17440 0.81397 0.75535 0.55884 0.95250 0.90934 0.74541 0.19065 0.01854 0.22295 1.17442 0.81413 0.75791 0.52606 0.91589 0.93570 0.74981 -0.02625 0.14069 0.23277 1.17442 0.81413 0.75707 0.52521 0.92574 0.92440 0.75292 0.03359 0.08014 0.23686 0.51444 0.24968 0.51236 0.26373 0.51185 0.29307 0.51248 0.27221 0.51157 0.28100 0.51153 0.29423 0.50762 0.23781 0.50857 0.23818 0.50836 0.28723 0.50843 0.27479 0.50838 0.23737 0.50790 0.27632 0.51202 0.27012 0.51041 0.24365 0.51110 0.27823 0.50862 0.25281 0.51087 0.27758 0.51093 0.27461 0.51144 0.21868 0.51224 0.22284 0.51485 0.24711 0.51500 0.24881 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 O O O O 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 -0.283765 -0.299251 -0.250384 -0.243910 0.051463 0.069633 -0.391038 -0.377128 -0.721285 -0.709012 0.180065 0.152560 -0.704832 -0.690182 0.174698 0.182446 -0.371491 -0.341944 -0.221139 -0.224485 0.235882 0.223914 0.195078 0.215312 0.207433 0.194245 0.254564 0.253246 0.204403 0.216776 0.254249 0.215784 0.217857 0.245940 0.210671 0.238576 0.211556 0.214456 0.269886 0.264926 0.238036 0.236190 0.00000 -1.17646973e+00 1.46038197e-01 -8.19743453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9903 0.3712 -2.0836 3.6635 -113.5641 -101.4238 -125.6945 2.9176 -6.6678 1.8021 -0.0033 12.1370 -12.1337 2.9176 -6.6678 1.8021 -50.5130 -77.3717 14.3282 2.3910 19.6976 -9.1833 -7.7545 2.0994 -5.3674 2.7122 -3781.1295 -3200.0573 -923.6639 152.8682 -105.7841 100.8525 233.1244 -31.0572 158.4011 -1110.4676 -793.6454 -778.9804 84.0834 -18.8323 42.1165 0 -922.6410969 7.694E-9 5.315E-5 -0.0024488,9.0235363,-9.0210874,2.1691998,-4.957348,1.3398544 C01 [X(C16H22O4)] -1.1764697 0.1460382 -0.8197435 @ 0.000053452 0.000010315 0.000080190 -0.000081783 -0.000019179 -0.000018106 -0.000023753 0.000031467 0.000047212 -0.000116132 -0.000100483 -0.000013541 0.000106643 0.000036445 -0.000076530 -0.000050963 0.000178006 0.000160024 -0.000031189 -0.000017163 -0.000028368 -0.000128349 0.000056674 0.000015622 -0.000088995 -0.000053027 0.000042200 0.000109916 -0.000058528 0.000018789 0.000120434 0.000035492 0.000085685 0.000053706 0.000123133 0.000054889 0.000004151 0.000004321 0.000037774 0.000025673 0.000077030 0.000020919 -0.000054716 -0.000097098 -0.000163486 0.000172546 0.000001660 -0.000062632 -0.000011265 -0.000034347 -0.000045998 -0.000081999 -0.000031519 0.000048568 -0.000009628 0.000026868 0.000007717 0.000012523 -0.000025819 -0.000043231 -0.000023594 -0.000050203 0.000013573 -0.000000746 -0.000015446 0.000041227 -0.000014952 0.000015760 0.000012108 0.000008980 0.000015236 0.000004101 -0.000030660 -0.000036525 0.000009765 0.000035213 -0.000076523 -0.000067548 0.000017020 0.000026176 -0.000007909 0.000011659 0.000013253 -0.000024677 -0.000004418 0.000013597 -0.000008547 -0.000012915 0.000018655 0.000028805 -0.000018956 -0.000012733 -0.000039966 0.000007561 0.000007324 -0.000044974 -0.000005367 0.000002088 -0.000009161 0.000021330 0.000025988 -0.000009323 -0.000025565 -0.000009456 0.000000522 -0.000034343 -0.000007168 0.000010844 0.000004581 -0.000004093 -0.000019332 0.000053024 -0.000023120 -0.000041936 -0.000008449 -0.000002221 0.000008007 0.000037180 -0.000014632 -0.000019935 -0.000014137 -0.000011104 -0.000008874 0.000017282 -0.000019101 0.000005532 256.16879999999986 AuxInfo=1/0/N:13,14,9,10,7,8,19,20,17,18,5,6,11,12,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;;s11;s7;s8;s1s3s11;s2s4s12;s11;s12;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249496 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,19,20,17,18,5,6,11,12,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;;s11;s7;s8;s1s3s11;s2s4s12;s11;s12;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26840.inp" -scrdir="/scratch/" chk=000249496-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 000249496 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000293 0.000081 0.083854 0.026715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.906215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1620.0669966111 244 568 244 75 75 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 42 42 42 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 0 256.16879999999986 AuxInfo=1/0/N:13,14,9,10,7,8,19,20,17,18,5,6,11,12,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;;s11;s7;s8;s1s3s11;s2s4s12;s11;s12;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.953544 0.000000 2.335305 5.492845 0.000000 2.870674 2.335172 3.923696 0.000000 1.512939 5.116980 2.799473 3.733156 0.000000 4.797348 1.509601 6.472472 2.788174 5.651218 0.000000 2.425736 5.400420 4.215206 4.541370 1.538246 5.770348 0.000000 5.693918 2.424553 7.609159 4.198607 6.517575 1.535622 6.305243 0.000000 2.481956 5.284891 3.244373 3.415135 1.535742 5.529312 2.602244 6.597253 0.000000 5.840809 2.475074 7.145805 3.279728 6.697664 1.535064 7.032902 2.576578 6.326311 0.000000 2.392969 3.676422 2.437995 3.047964 3.800448 4.990969 4.784023 5.995451 4.413124 5.673807 0.000000 2.954187 2.387641 3.677552 2.452111 4.418717 3.792975 5.175451 4.773731 4.856323 4.425377 1.425527 0.000000 3.002695 4.662106 5.163101 4.193079 2.598137 4.719534 1.543577 5.065187 3.140161 6.059489 5.171045 5.134588 0.000000 5.287248 2.977823 7.448019 4.609722 5.995400 2.574606 5.468094 1.542339 6.347090 3.954226 5.973421 4.961900 4.179929 0.000000 1.385576 4.322591 1.256566 3.045837 2.472056 5.371552 3.693460 6.430633 3.122531 6.163556 1.503461 2.592098 4.379351 6.245246 0.000000 2.947942 1.396233 4.179471 1.254511 4.166599 2.477962 4.798465 3.688737 4.269860 3.178167 2.557792 1.500391 4.406130 4.055429 3.079953 0.000000 3.553785 4.821052 2.932176 4.404867 4.857131 6.229713 5.838292 7.149277 5.585078 6.829431 1.416180 2.453905 6.393421 7.107765 2.477134 3.838688 0.000000 4.296266 2.787469 4.861658 3.612576 5.789973 4.245010 6.444180 4.998081 6.273019 4.678644 2.453321 1.418125 6.313990 5.326700 3.865231 2.509107 2.814923 0.000000 4.733161 5.031361 4.328315 5.137114 6.133183 6.511675 6.991751 7.300524 6.849675 6.989509 2.458681 2.840629 7.376639 7.370022 3.794015 4.332672 1.410754 2.443459 0.000000 5.028980 4.186629 5.127680 4.818834 6.523639 5.652470 7.247954 6.334529 7.141863 6.037810 2.838213 2.460070 7.335957 6.565354 4.336517 3.812534 2.442546 1.410581 1.413369 0.000000 2.113673 6.008380 2.483130 4.574038 1.107335 6.667684 2.182240 7.548855 2.176287 7.673558 4.041296 4.949494 3.542864 6.998842 2.597242 4.964381 4.836312 6.277610 6.192265 6.807461 0.000000 4.328281 2.115030 6.086905 2.447592 4.932608 1.107256 5.018177 2.192322 4.664268 2.180634 4.999888 4.028794 3.921479 2.780277 5.061580 2.576033 6.349065 4.795308 6.857066 6.189543 5.996421 0.000000 3.384964 6.431058 4.830915 5.420516 2.147081 6.679561 1.108616 7.199027 2.878651 7.902743 5.756666 6.227699 2.186263 6.334784 4.536656 5.811587 6.762379 7.523675 7.975015 8.304575 2.472036 5.838053 0.000000 2.612742 5.622030 4.356922 5.080770 2.155659 6.185427 1.106903 6.579201 3.524407 7.528822 4.729710 5.203350 2.179444 5.596128 3.787107 5.089214 5.603710 6.351342 6.691106 7.010479 2.466450 5.582561 1.777865 0.000000 6.263211 2.623549 8.056426 4.740115 7.253734 2.161133 7.106521 1.107368 7.422645 2.821278 6.183090 4.858797 5.960234 2.186611 6.850846 4.011825 7.190026 4.760321 7.124595 6.010908 8.232261 3.091376 8.060330 7.268840 0.000000 6.526187 3.384171 8.445782 4.860878 7.197535 2.146223 6.926731 1.108422 7.113068 2.752280 6.970951 5.762072 5.571741 2.186620 7.311673 4.558941 8.169361 6.018042 8.349547 7.371809 8.268704 2.569748 7.724887 7.302228 1.778584 0.000000 2.675271 4.544629 3.836225 2.706608 2.188101 4.583205 2.932319 5.682665 1.101733 5.339092 4.446551 4.557607 2.899390 5.567373 3.426757 3.668237 5.760209 5.934490 6.896750 6.970360 3.091674 3.659615 3.371525 3.897686 6.549465 6.123620 0.000000 2.800073 5.579006 2.716106 3.460100 2.181004 5.938285 3.539493 7.158238 1.102205 6.538558 4.220097 4.812502 4.178965 7.072657 2.922970 4.387016 5.274148 6.207326 6.567140 6.966214 2.446818 5.165177 3.823013 4.327547 7.904060 7.705233 1.784126 0.000000 3.441287 6.238165 4.110935 4.416985 2.172810 6.328146 2.816131 7.312803 1.105894 7.128649 5.486359 5.949236 3.395961 6.980552 4.139412 5.309733 6.614288 7.364572 7.908049 8.233421 2.584816 5.371326 2.654304 3.822722 8.213240 7.725743 1.798649 1.791438 0.000000 6.458056 2.731994 7.679327 3.990076 7.468803 2.185494 7.812158 2.824251 7.221774 1.104790 5.940609 4.586677 6.870605 4.283721 6.663598 3.606799 6.943978 4.496081 6.878697 5.769540 8.402922 3.101439 8.743141 8.198865 2.618807 3.073880 6.285883 7.385548 8.083683 0.000000 5.561258 2.737344 6.561823 2.761394 6.389861 2.186007 6.951472 3.527232 5.868330 1.102818 5.277412 4.156906 6.160027 4.756633 5.706123 2.936119 6.423829 4.542344 6.671062 5.847967 7.301290 2.505825 7.793559 7.513213 3.814196 3.773192 4.923578 5.916481 6.699164 1.797765 0.000000 6.607886 3.440877 7.983992 4.061878 7.297543 2.175556 7.531543 2.852259 6.790278 1.105482 6.678015 5.475619 6.429310 4.258567 7.038172 4.148785 7.879562 5.779316 8.085753 7.142079 8.318578 2.539563 8.313171 8.112303 3.223092 2.575404 5.735238 7.063894 7.471725 1.790951 1.786594 0.000000 3.495153 4.846589 5.473644 4.087783 2.908657 4.621451 2.205140 5.095337 2.874126 5.807881 5.638464 5.527862 1.104856 4.437606 4.783684 4.567878 6.948068 6.757024 7.960239 7.872752 3.910315 3.654277 2.537557 3.109099 6.092878 5.425626 2.415362 3.939141 2.961487 6.733884 5.848567 6.031545 0.000000 2.659321 3.622776 4.969711 3.512471 2.847964 3.805270 2.189768 4.141769 3.444401 5.214073 4.487294 4.241836 1.103780 3.297295 3.983042 3.497744 5.738232 5.333520 6.589609 6.410107 3.850999 3.159530 3.104637 2.552912 4.964941 4.782899 3.021911 4.344349 3.989588 5.939156 5.381723 5.689410 1.788640 0.000000 3.958049 5.331758 6.136661 5.189865 3.542594 5.299624 2.189982 5.344707 4.168687 6.712368 6.062867 5.978321 1.105278 4.219992 5.343293 5.283612 7.220050 7.052355 8.135543 8.053646 4.359771 4.564985 2.542143 2.493554 6.231645 5.777169 3.958481 5.230318 4.269347 7.482349 6.951592 7.004987 1.785077 1.789384 0.000000 4.633617 2.642801 6.765660 4.354397 5.503558 2.838318 5.030927 2.190328 6.074139 4.289589 5.173405 4.234619 3.962751 1.103845 5.532935 3.602477 6.216467 4.568814 6.454642 5.713284 6.424608 3.098319 5.991916 4.990874 2.549700 3.105957 5.428450 6.752742 6.796020 4.537458 4.954889 4.829917 4.454177 2.963529 4.073379 0.000000 5.019312 3.428331 7.261336 4.522199 5.463487 2.851752 4.802540 2.198633 5.726678 4.264321 6.127672 5.279322 3.377885 1.106375 6.130512 4.238025 7.359577 5.895452 7.815064 7.157895 6.504622 2.608903 5.558360 5.065703 3.112013 2.544081 4.941573 6.555044 6.230178 4.830333 4.948317 4.438293 3.513766 2.680502 3.354944 1.787799 0.000000 6.265103 3.954798 8.457413 5.708979 6.939543 3.529413 6.264298 2.194797 7.358962 4.765219 6.928738 5.911256 4.950042 1.104885 7.244621 5.104787 7.985971 6.129880 8.153226 7.293854 7.918321 3.808978 7.077606 6.298888 2.524781 2.537302 6.601379 8.126177 7.937928 4.957083 5.668542 4.953170 5.249656 4.160604 4.775544 1.789201 1.786942 0.000000 3.808842 5.782773 2.631238 5.099817 4.880690 7.143310 5.938295 8.087693 5.663407 7.771908 2.161998 3.436535 6.732428 7.953775 2.625361 4.711075 1.094612 3.909399 2.184301 3.440994 4.611147 7.151257 6.748045 5.659429 8.195365 9.094640 6.036299 5.264883 6.609322 7.955055 7.309157 8.794582 7.301854 6.225937 7.556790 7.050993 8.111738 8.837273 0.000000 4.992857 2.444784 5.801534 3.837449 6.446265 3.757925 6.972729 4.364465 6.828366 4.051294 3.437276 2.165627 6.608265 4.901624 4.750136 2.685338 3.908215 1.093451 3.438740 2.180501 7.057645 4.518766 8.062932 6.932476 3.953417 5.343364 6.333231 6.839756 7.898946 3.674391 4.090064 5.134734 6.984892 5.560551 7.281764 4.272465 5.607502 5.628662 5.002605 0.000000 5.654812 6.100115 4.999372 6.206660 6.991348 7.585220 7.856790 8.332746 7.756854 8.027725 3.447667 3.935657 8.340924 8.376524 4.651096 5.426419 2.174913 3.438409 1.095097 2.181942 6.925383 7.950420 8.802569 7.479300 8.100324 9.389677 7.883968 7.419861 8.789160 7.859171 7.699088 9.128583 8.963000 7.587878 9.071583 7.430485 8.846734 9.113806 2.517826 4.348915 0.000000 6.092779 4.830409 6.202615 5.734463 7.595114 6.237769 8.259686 6.778903 8.213537 6.508232 3.933350 3.449015 8.276143 7.082871 5.431098 4.679637 3.437600 2.174351 2.181493 1.095169 7.887545 6.905815 9.329434 7.982771 6.287708 7.795225 7.999009 8.043166 9.306839 6.063976 6.397311 7.598072 8.823943 7.308041 8.939517 6.254529 7.791971 7.706032 4.352022 2.512262 2.519212 0.000000 C16H22O4 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 0 256.16879999999986 AuxInfo=1/0/N:13,14,9,10,7,8,19,20,17,18,5,6,11,12,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;;s11;s7;s8;s1s3s11;s2s4s12;s11;s12;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3418419 0.2961568 0.1906733 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12170 LenP2D= 38167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.09D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.150295916568 -922.041192275170 0.109103641398 -922.386324924758 -0.345132649588 -922.430118109015 -0.043793184257 -922.626590086028 -0.196471977013 -922.639551980022 -0.012961893995 -922.640621855692 -0.001069875670 -922.640930849987 -0.000308994295 -922.640959152682 -0.000028302694 -922.640964483768 -0.000005331086 -922.641125194606 -0.000160710838 -922.641125522139 -0.000000327533 -922.641125443423 0.000000078715 -922.641125578578 -0.000000135155 -922.641125605903 -0.000000027325 -922.641125606569 -0.000000000666 -922.641125606720 -0.000000000151 -922.641125606705 0.000000000015 -922.641125607 18 9.180640413210e+02 -5.393049487920e+03 1.932277324381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086185. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.34D+02 9.33D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.52D+02 2.36D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 4.21D-01 6.71D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.25D-04 8.57D-04. 71 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.72D-08 8.04D-06. 4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.71D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 8.51D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 581 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.769 -8.832 214.926 -1.174 17.097 136.328 376.503 -2.877 365.091 13.494 61.634 235.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3967.600S Sat Feb 3 12:19:47 2018 -18.80252 -18.79453 -18.75844 -18.75219 -10.03030 -10.02476 -9.96184 -9.95383 -9.93952 -9.93794 -9.92417 -9.92384 -9.92326 -9.92208 -9.90236 -9.89615 -9.89262 -9.88401 -9.87880 -9.87628 -1.00451 -0.99744 -0.92763 -0.92061 -0.79924 -0.73593 -0.72831 -0.70447 -0.69959 -0.66350 -0.65086 -0.61290 -0.59465 -0.57674 -0.57106 -0.54836 -0.53093 -0.50450 -0.48912 -0.47518 -0.45852 -0.43122 -0.42478 -0.41618 -0.40877 -0.40641 -0.39880 -0.39334 -0.38764 -0.38459 -0.38278 -0.37207 -0.37016 -0.36075 -0.35380 -0.34363 -0.33824 -0.33624 -0.33107 -0.32479 -0.32377 -0.31159 -0.30972 -0.30793 -0.30148 -0.29490 -0.28835 -0.28609 -0.27698 -0.25585 -0.24772 -0.24461 -0.24139 -0.22533 -0.21906 -0.09261 -0.06539 -0.02042 -0.00620 0.05134 0.06213 0.07131 0.08204 0.09325 0.09546 0.10153 0.10556 0.11876 0.12179 0.12583 0.12938 0.13165 0.13559 0.14244 0.14769 0.15259 0.15593 0.16147 0.16734 0.16983 0.17316 0.17654 0.17960 0.18651 0.19013 0.19553 0.19824 0.20045 0.20235 0.20914 0.21472 0.21629 0.21698 0.22369 0.24057 0.24338 0.24828 0.25530 0.25915 0.26668 0.27367 0.27699 0.28531 0.28912 0.29797 0.30225 0.30733 0.31476 0.32038 0.32866 0.33097 0.33882 0.34435 0.34875 0.35754 0.36033 0.36369 0.37197 0.37305 0.38219 0.38737 0.39514 0.39844 0.40852 0.41229 0.41315 0.42320 0.43048 0.43710 0.44766 0.44926 0.45615 0.45946 0.47395 0.47802 0.49466 0.49996 0.50340 0.51552 0.52924 0.54271 0.56548 0.57629 0.59158 0.60083 0.60913 0.63583 0.63943 0.67272 0.68846 0.70044 0.73354 0.74919 0.75355 0.79690 0.82792 0.84298 0.86194 0.86708 0.87466 0.88031 0.90180 0.90802 0.91542 0.93820 0.94745 0.96224 0.97644 0.99461 0.99755 1.00015 1.01093 1.02805 1.02985 1.03300 1.05396 1.06703 1.07831 1.09347 1.10008 1.11176 1.12487 1.13238 1.14141 1.14638 1.14797 1.16513 1.17766 1.19773 1.21889 1.22793 1.24352 1.26334 1.27040 1.29121 1.31329 1.32193 1.35647 1.38184 1.46310 1.67424 1.71950 1.75647 1.84834 22.27737 22.47448 22.48280 22.48780 22.55682 22.56916 22.59640 22.59925 22.60543 22.63190 22.63927 22.65870 22.66477 22.67133 22.69514 22.77311 41.52398 41.52709 41.55281 41.60035 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 O O O O 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 -0.283765 -0.299283 -0.250335 -0.243902 0.051457 0.069793 -0.391051 -0.377079 -0.721196 -0.709162 0.180040 0.152714 -0.704693 -0.690295 0.174630 0.182324 -0.371314 -0.342087 -0.221173 -0.224475 0.235874 0.223791 0.195050 0.215297 0.207443 0.194227 0.254598 0.253223 0.204378 0.216807 0.254287 0.215813 0.217825 0.245887 0.210632 0.238600 0.211591 0.214481 0.269828 0.264971 0.238072 0.236182 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 O O O C C C C C C C C C C C C C C C C -0.283765 -0.299283 -0.250335 -0.243902 0.287331 0.293584 0.019296 0.024591 -0.008997 -0.022256 0.180040 0.152714 -0.030348 -0.025624 0.174630 0.182324 -0.101487 -0.077116 0.016898 0.011707 0.00000 -1.17181164e+00 -3.05366313e-01 -7.82015294e-01 2.12768964e+02 -8.83223590e+00 2.14926420e+02 -1.17357961e+00 1.70971570e+01 1.36327899e+02 -5.3596 0.0001 0.0004 0.0006 3.5734 8.5535 24.8049 38.2647 43.6358 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7675 38.2264 43.6335 53.9706 63.0176 80.4648 82.0881 105.6107 111.3554 119.0473 144.5395 169.4185 188.4800 195.8099 209.7247 213.7776 216.6174 241.2314 254.7948 268.1759 279.7777 321.4471 347.5237 379.3839 381.7272 407.0809 419.6886 432.3768 482.7994 517.8865 533.3240 570.1664 639.4611 666.4312 677.2723 705.0474 744.8476 751.6836 777.2986 786.6955 789.8659 806.7229 818.3368 825.9752 859.1834 870.3463 903.3836 964.4141 966.4128 976.0275 992.9516 993.5133 1003.2141 1011.6071 1028.7623 1034.4798 1036.9456 1082.5189 1107.5996 1109.6676 1119.8065 1127.9586 1141.4913 1166.9613 1176.8953 1179.0069 1227.5680 1243.1534 1263.2869 1270.4579 1276.8582 1295.8086 1321.4280 1332.5103 1335.9139 1356.1989 1357.5222 1380.4922 1383.1966 1388.4886 1390.4887 1391.9361 1428.2581 1452.4433 1455.0343 1459.9902 1465.5477 1473.6987 1475.6565 1477.5388 1480.0849 1484.8426 1488.9091 1496.1495 1577.0907 1600.8223 1610.6741 1617.4243 2981.6153 2983.2077 2984.6843 2987.6076 2989.4710 2997.3976 3012.5034 3017.2479 3038.8620 3040.1200 3075.4360 3077.3846 3084.5668 3091.5665 3092.9800 3094.1729 3100.8348 3117.2004 3136.9696 3152.4022 3166.8152 3177.8766 3.8123 3.2182 3.8294 3.9035 3.7126 3.8822 4.5480 2.3804 3.3890 3.1025 2.8435 2.6481 2.5499 1.1982 1.2034 2.0972 1.5299 2.4910 3.3752 1.8346 4.1487 4.2084 4.6241 3.2070 3.3726 3.6678 3.0091 3.5181 3.0413 3.8313 4.3187 3.0927 6.4065 5.9417 7.0334 3.8187 2.0357 1.8782 2.7896 2.3280 1.9440 2.9065 1.9368 3.2452 2.6756 2.6124 1.4606 1.8636 1.2864 1.4023 1.4001 1.5553 1.3534 1.3385 6.4789 3.4209 3.4039 3.3369 1.8218 1.8453 1.8829 2.2129 1.8009 1.9870 1.0619 2.0067 3.2188 2.4631 1.2732 1.1467 1.5022 1.3175 1.8490 1.2909 1.3954 1.3619 1.7000 10.2534 1.2269 1.2432 1.2143 1.2117 2.2034 1.0753 1.0703 1.0581 1.0598 1.0459 2.0468 1.1553 1.0596 1.0573 1.0530 1.0512 7.4080 7.0186 10.1602 10.4483 1.0404 1.0556 1.0515 1.0410 1.0408 1.0384 1.0864 1.0846 1.1001 1.0993 1.0995 1.0995 1.0987 1.1001 1.0993 1.0979 1.1005 1.1003 1.0862 1.0910 1.0958 1.0984 0.0014 0.0028 0.0043 0.0067 0.0087 0.0148 0.0181 0.0156 0.0248 0.0259 0.0350 0.0448 0.0534 0.0271 0.0312 0.0565 0.0423 0.0854 0.1291 0.0777 0.1913 0.2562 0.3290 0.2720 0.2895 0.3581 0.3123 0.3875 0.4177 0.6054 0.7237 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