Gaussian 09 GINC-KIMIK2108 CBGUSER 000027497 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:6,20,16,14,15,10,11,12,13,17,18,8,4,9,7,19,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:41OONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2s17s18;s2;s4;s5;s3;s6;s6;s6;s8;s8;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23333.inp" -scrdir="/scratch/" chk=000027497.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000027497 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 5 31 19 20 4 8 23 5 6 21 7 22 24 25 26 10 11 9 27 28 12 13 14 29 15 30 17 32 18 33 16 34 16 35 36 19 37 19 38 39 40 41 1.4303 0.9725 1.3609 1.4268 1.4683 1.4526 1.0201 1.5453 1.5299 1.0982 1.5139 1.0976 1.0958 1.0959 1.0956 1.3839 1.3839 1.5057 1.0952 1.0982 1.3875 1.3877 1.3949 1.086 1.3949 1.0855 1.3948 1.0864 1.3949 1.0866 1.3947 1.0861 1.3949 1.0861 1.0861 1.3951 1.0865 1.3949 1.0846 1.0953 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 19 4 4 8 3 3 3 5 5 6 1 1 1 4 4 7 4 4 4 24 24 25 5 5 10 3 3 3 9 9 27 8 8 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 2 2 17 2 2 2 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 31 20 8 23 23 5 6 21 6 21 21 4 7 22 7 22 22 24 25 26 25 26 26 10 11 11 9 27 28 27 28 28 12 13 13 14 29 29 15 30 30 17 32 32 18 33 33 16 34 34 16 35 35 15 36 36 19 37 37 19 38 38 17 18 18 39 40 41 40 41 41 107.4461 117.0712 110.5128 109.025 109.6758 109.6231 107.9735 110.53 112.5843 107.7766 108.357 110.016 106.7636 106.3474 113.6841 110.32 109.3971 110.9454 112.8974 111.8868 107.5541 104.9612 108.1905 119.192 119.2137 121.5942 111.8703 112.7705 110.7589 105.8982 108.9984 106.2529 119.4768 119.4822 121.041 119.2063 121.4517 119.341 119.1967 122.586 118.2152 119.4835 121.1023 119.4141 119.4835 121.089 119.4273 119.9928 120.0038 120.0033 120.0013 120.0211 119.9775 120.0086 119.9956 119.9958 120.0005 119.6727 120.3268 119.9973 116.1716 123.8311 119.9786 120.0273 119.9941 111.557 107.1693 111.5586 106.9649 112.2701 106.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 31 31 31 20 20 19 19 19 8 8 8 23 23 23 4 4 4 23 23 23 3 3 3 6 6 6 21 21 21 3 3 3 5 5 5 21 21 21 1 1 4 4 22 22 5 5 11 11 5 5 10 10 3 3 27 27 28 28 8 8 13 13 8 8 12 12 7 7 29 29 7 7 30 30 9 9 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 37 37 13 13 38 38 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 19 19 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 7 22 17 18 39 40 41 5 6 21 5 6 21 9 27 28 9 27 28 1 7 22 1 7 22 1 7 22 24 25 26 24 25 26 24 25 26 10 11 10 11 10 11 14 29 14 29 15 30 15 30 12 13 12 13 12 13 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 19 37 19 37 19 38 19 38 15 36 15 36 14 36 14 36 2 18 2 18 2 17 2 17 57.4497 -178.7552 -62.023 -179.9942 -0.0107 -63.2133 -179.9841 63.2431 177.4477 -59.5752 58.7864 56.8323 179.8094 -61.829 -179.7324 61.0182 -57.91 -59.5063 -178.7557 62.3161 -178.1647 62.1663 -61.1428 61.6293 -58.0396 178.6513 -57.8134 -177.4823 59.2086 -165.7916 -44.9785 77.3573 -44.6391 76.174 -161.4902 74.4659 -164.721 -42.3853 148.5232 -31.5046 -89.978 89.9942 33.8336 -146.1942 179.9882 -0.3623 0.0167 179.6662 -179.9848 -0.519 -0.0133 179.4525 90.0052 -89.9893 -146.7669 33.2386 -32.8232 147.1823 -179.9864 -0.1071 0.008 179.8873 179.9914 0.1677 -0.003 -179.8267 -0.01 179.9315 -179.6671 0.2745 0.0032 179.8734 -179.486 0.3842 -0.0127 179.9639 -179.8941 0.0825 0.0027 -179.9503 179.8293 -0.1236 0.0003 -179.9727 -179.9412 0.0858 0.0031 179.9761 -179.8671 0.1059 179.996 0.0125 0.0196 -179.964 -179.991 -0.0074 -0.0418 179.9417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11348 LenP2D= 35902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.13D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00146 0.00332 0.00364 0.00620 0.00700 0.00834 0.01337 0.01627 0.01650 0.02107 0.02134 0.02154 0.02157 0.02157 0.02160 0.02161 0.02169 0.02175 0.02180 0.02190 0.02196 0.02200 0.02216 0.02222 0.02227 0.02256 0.02318 0.04288 0.04965 0.05056 0.05199 0.05491 0.05717 0.05851 0.06031 0.06728 0.08184 0.09669 0.09999 0.10695 0.11917 0.13189 0.14981 0.15193 0.15869 0.15957 0.15989 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16016 0.16028 0.16060 0.16168 0.16405 0.17474 0.18795 0.19698 0.20477 0.21932 0.22007 0.22021 0.22136 0.22658 0.23296 0.23543 0.23890 0.24235 0.24808 0.27290 0.28718 0.29639 0.30760 0.32319 0.32977 0.33347 0.33871 0.33938 0.34164 0.34170 0.34190 0.34206 0.34209 0.34216 0.34506 0.35071 0.35223 0.35230 0.35242 0.35266 0.35271 0.35403 0.35575 0.35636 0.35898 0.38182 0.39977 0.41491 0.42379 0.42509 0.43406 0.43882 0.44293 0.44893 0.46326 0.46493 0.46558 0.47300 0.47437 0.48474 0.50709 0.52758 0.54470 RFO step: Lambda=-5.10591210D-09. 1 2 3 0.00204536 0.00000226 0.00000000 0.00000135 0.00000001 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.78118 1.87196 2.65541 2.76663 2.79685 2.80444 1.94867 2.96682 2.90872 2.13166 2.88062 2.10852 2.08692 2.08529 2.08685 2.67990 2.67632 2.87781 2.09135 2.11443 2.68116 2.67563 2.66982 2.06949 2.67130 2.06586 2.66107 2.07311 2.66938 2.07069 2.67320 2.07157 2.67137 2.07156 2.07139 2.67700 2.06785 2.68008 2.06808 2.09314 2.07860 2.09330 1.89403 2.05038 2.03580 1.94188 1.92232 1.89785 1.95949 1.93225 1.95590 1.83933 1.87547 1.90742 1.87478 1.90761 2.00317 1.86721 1.90244 1.90999 1.92753 1.94994 1.89276 1.88194 1.90028 2.09523 2.10962 2.07832 1.93779 1.87957 1.96653 1.91475 1.90556 1.85741 2.11296 2.10592 2.06415 2.10266 2.08589 2.09445 2.10155 2.07248 2.10899 2.11577 2.08737 2.08004 2.11842 2.07106 2.09370 2.09884 2.08982 2.09452 2.10050 2.08857 2.09411 2.08449 2.09876 2.09992 2.08996 2.12201 2.07122 2.08430 2.08539 2.11349 2.01360 2.17583 2.09375 1.94387 1.83515 1.94477 1.91393 1.91113 1.91359 0.88522 3.06869 -1.15282 3.13773 -0.00586 -1.06869 -3.14041 1.07098 3.10425 -1.00457 1.09142 0.87918 3.05355 -1.13364 -3.10950 1.07718 -0.96582 -0.87489 -2.97139 1.26879 -2.82522 1.35109 -0.76176 1.28149 -0.82539 -2.93824 -0.75301 -2.85989 1.31045 -2.94416 -0.86175 1.25610 -0.80223 1.28018 -2.88516 1.21037 -2.99040 -0.87255 2.89351 -0.25341 -1.26494 1.87132 0.82849 -2.31843 3.12941 0.00852 -0.00695 -3.12784 -3.13154 0.02988 0.00478 -3.11700 2.30706 -0.85416 -1.90066 1.22130 0.12857 -3.03265 3.11601 -0.02426 -0.00641 3.13650 -3.11883 0.02796 0.00367 -3.13272 0.00406 3.14108 3.12485 -0.02132 0.00029 -3.13590 3.12165 -0.01454 0.00402 -3.14107 -3.13888 -0.00079 0.00141 3.13976 3.13774 -0.00710 0.00108 3.13590 -3.13593 -0.00110 -0.00324 -3.13806 3.13293 -0.00189 3.14092 0.00123 0.00272 -3.13697 3.13979 -0.00390 0.00149 3.14099 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00000 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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0.00049 0.00045 0.00046 0.00041 -0.00005 -0.00006 -0.00001 -0.00002 0.00005 0.00005 0.00001 0.00001 0.00000 -0.00004 0.00015 0.00010 0.00000 0.00004 -0.00012 -0.00009 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00006 0.00001 0.00010 0.00005 -0.00006 -0.00001 -0.00010 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00008 0.00002 0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00033 -0.00036 -0.00041 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00012 -0.00008 -0.00011 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00012 -0.00008 -0.00009 -0.00019 -0.00012 -0.00014 -0.00024 -0.00016 -0.00018 -0.00023 -0.00016 -0.00018 0.00009 0.00009 0.00009 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 -0.00008 -0.00002 -0.00010 -0.00004 -0.00004 0.00001 0.00005 0.00007 -0.00001 0.00002 -0.00004 -0.00008 0.00001 -0.00003 0.00016 0.00010 0.00012 0.00006 0.00012 0.00006 -0.00007 -0.00005 -0.00001 0.00000 0.00006 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00007 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00004 -0.00003 0.00004 -0.00011 0.00004 0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00006 -0.00005 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00014 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00097 -0.00109 -0.00106 -0.00004 -0.00006 -0.00002 -0.00001 0.00000 0.00007 0.00004 0.00006 0.00000 -0.00003 0.00000 -0.00058 -0.00051 -0.00052 -0.00052 -0.00045 -0.00046 -0.00055 -0.00048 -0.00047 -0.00051 -0.00043 -0.00043 -0.00055 -0.00047 -0.00046 0.00020 0.00023 0.00021 0.00015 0.00018 0.00017 0.00018 0.00021 0.00019 -0.00220 -0.00235 -0.00224 -0.00239 -0.00224 -0.00239 -0.00022 -0.00033 -0.00007 -0.00019 0.00022 0.00030 0.00008 0.00015 0.00066 0.00056 0.00061 0.00051 0.00057 0.00047 -0.00012 -0.00011 -0.00002 -0.00001 0.00012 0.00010 0.00002 0.00000 0.00000 -0.00002 0.00012 0.00010 0.00000 0.00003 -0.00008 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00007 0.00002 0.00009 0.00004 -0.00007 -0.00002 -0.00010 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 2.78118 1.87197 2.65543 2.76665 2.79683 2.80442 1.94867 2.96684 2.90872 2.13167 2.88056 2.10850 2.08693 2.08528 2.08686 2.67988 2.67632 2.87782 2.09136 2.11443 2.68120 2.67559 2.66983 2.06950 2.67130 2.06586 2.66105 2.07311 2.66942 2.07069 2.67319 2.07157 2.67139 2.07156 2.07139 2.67702 2.06785 2.68005 2.06808 2.09313 2.07861 2.09330 1.89401 2.05035 2.03584 1.94189 1.92233 1.89782 1.95947 1.93226 1.95591 1.83934 1.87549 1.90746 1.87476 1.90764 2.00306 1.86726 1.90246 1.91004 1.92753 1.94994 1.89276 1.88190 1.90027 2.09523 2.10961 2.07833 1.93780 1.87954 1.96659 1.91470 1.90557 1.85740 2.11292 2.10595 2.06415 2.10266 2.08603 2.09431 2.10155 2.07248 2.10898 2.11576 2.08736 2.08007 2.11841 2.07107 2.09369 2.09883 2.08982 2.09452 2.10049 2.08858 2.09410 2.08449 2.09876 2.09991 2.08995 2.12202 2.07120 2.08431 2.08534 2.11353 2.01358 2.17584 2.09376 1.94386 1.83514 1.94477 1.91392 1.91116 1.91358 0.88425 3.06759 -1.15388 3.13769 -0.00592 -1.06872 -3.14043 1.07098 3.10432 -1.00453 1.09149 0.87918 3.05352 -1.13365 -3.11009 1.07667 -0.96634 -0.87541 -2.97184 1.26833 -2.82577 1.35062 -0.76222 1.28097 -0.82582 -2.93866 -0.75356 -2.86036 1.30999 -2.94396 -0.86152 1.25631 -0.80208 1.28036 -2.88499 1.21055 -2.99019 -0.87236 2.89131 -0.25576 -1.26718 1.86893 0.82625 -2.32082 3.12919 0.00818 -0.00702 -3.12803 -3.13131 0.03018 0.00485 -3.11684 2.30772 -0.85360 -1.90006 1.22181 0.12914 -3.03218 3.11589 -0.02438 -0.00644 3.13649 -3.11871 0.02806 0.00369 -3.13272 0.00406 3.14106 3.12496 -0.02122 0.00029 -3.13587 3.12157 -0.01460 0.00404 -3.14105 -3.13888 -0.00078 0.00140 3.13974 3.13775 -0.00710 0.00115 3.13592 -3.13584 -0.00107 -0.00331 -3.13808 3.13283 -0.00194 3.14090 0.00123 0.00271 -3.13697 3.13980 -0.00390 0.00151 3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.011326 0.002046 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.820508e-08 Optimization completed on the basis of negligible forces. -- 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 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 5 31 19 20 4 8 23 5 6 21 7 22 24 25 26 10 11 9 27 28 12 13 14 29 15 30 17 32 18 33 16 34 16 35 36 19 37 19 38 39 40 41 1.4717 0.9906 1.4052 1.464 1.48 1.484 1.0312 1.57 1.5392 1.128 1.5244 1.1158 1.1044 1.1035 1.1043 1.4181 1.4162 1.5229 1.1067 1.1189 1.4188 1.4159 1.4128 1.0951 1.4136 1.0932 1.4082 1.097 1.4126 1.0958 1.4146 1.0962 1.4136 1.0962 1.0961 1.4166 1.0943 1.4182 1.0944 1.1076 1.0999 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 19 4 4 8 3 3 3 5 5 6 1 1 1 4 4 7 4 4 4 24 24 25 5 5 10 3 3 3 9 9 27 8 8 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 2 2 17 2 2 2 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 31 20 8 23 23 5 6 21 6 21 21 4 7 22 7 22 22 24 25 26 25 26 26 10 11 11 9 27 28 27 28 28 12 13 13 14 29 29 15 30 30 17 32 32 18 33 33 16 34 34 16 35 35 15 36 36 19 37 37 19 38 38 17 18 18 39 40 41 40 41 41 108.5202 117.4781 116.6426 111.2616 110.1407 108.7389 112.2703 110.7096 112.065 105.3859 107.4565 109.2873 107.4172 109.2979 114.7731 106.9834 109.0018 109.4346 110.4395 111.7231 108.4472 107.827 108.8778 120.048 120.8722 119.0791 111.027 107.6912 112.6737 109.7072 109.1808 106.4219 121.0636 120.6604 118.2668 120.4734 119.5128 120.0032 120.4098 118.7442 120.836 121.2247 119.5976 119.1777 121.3767 118.6627 119.9599 120.2547 119.7379 120.0069 120.3495 119.6662 119.9835 119.4323 120.2501 120.3164 119.7456 121.582 118.672 119.4219 119.4841 121.0938 115.371 124.6656 119.9633 111.3758 105.1461 111.4272 109.6598 109.4998 109.6407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 31 31 31 20 20 19 19 19 8 8 8 23 23 23 4 4 4 23 23 23 3 3 3 6 6 6 21 21 21 3 3 3 5 5 5 21 21 21 1 1 4 4 22 22 5 5 11 11 5 5 10 10 3 3 27 27 28 28 8 8 13 13 8 8 12 12 7 7 29 29 7 7 30 30 9 9 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 37 37 13 13 38 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 19 19 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 4 7 22 17 18 39 40 41 5 6 21 5 6 21 9 27 28 9 27 28 1 7 22 1 7 22 1 7 22 24 25 26 24 25 26 24 25 26 10 11 10 11 10 11 14 29 14 29 15 30 15 30 12 13 12 13 12 13 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 19 37 19 37 19 38 19 38 15 36 15 36 14 36 14 36 2 18 2 18 2 17 2 50.7192 175.8229 -66.0515 179.7789 -0.3359 -61.2315 -179.9325 61.3626 177.8604 -57.5575 62.5339 50.3735 174.9556 -64.953 -178.1615 61.7181 -55.3373 -50.1277 -170.2481 72.6965 -161.873 77.412 -43.6454 73.4238 -47.2912 -168.3486 -43.1446 -163.8595 75.0831 -168.6879 -49.3744 71.9692 -45.9644 73.3492 -165.3072 69.3494 -171.3371 -49.9935 165.7861 -14.5192 -72.4756 107.219 47.469 -132.8364 179.302 0.4881 -0.3981 -179.2119 -179.4238 1.7118 0.2737 -178.5907 132.1848 -48.9398 -108.9001 69.9753 7.3666 -173.758 178.5342 -1.3902 -0.3675 179.7081 -178.6957 1.6021 0.2105 -179.4917 0.2326 179.9704 179.0406 -1.2216 0.0168 -179.6738 178.8572 -0.8334 0.2305 -179.9699 -179.8448 -0.0452 0.0806 179.8951 179.779 -0.4065 0.0616 179.6739 -179.6755 -0.0633 -0.1858 -179.7978 179.5038 -0.1081 179.9614 0.0704 0.156 -179.7351 179.8965 -0.2232 0.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:6,20,16,14,15,10,11,12,13,17,18,8,4,9,7,19,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:41OONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2s17s18;s2;s4;s5;s3;s6;s6;s6;s8;s8;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.012674 0.000000 3.718129 6.328105 0.000000 2.438552 7.762657 1.468301 0.000000 1.430251 8.654088 2.463292 1.545291 0.000000 2.978969 8.225193 2.425471 1.529916 2.558212 0.000000 2.363552 8.687206 3.008030 2.561074 1.513859 3.058917 0.000000 4.836452 5.641920 1.452555 2.400115 3.762608 2.821873 4.361339 0.000000 6.138197 4.136196 2.450832 3.752018 4.913205 4.202990 5.278130 1.505724 0.000000 3.595044 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5.726928 7.898793 2.823615 1.412575 6.335227 8.350373 7.659375 2.454594 0.000000 8.763924 1.405182 5.103737 6.564106 7.407944 7.197992 7.732773 4.369252 2.846586 6.952730 9.049583 2.443200 2.444385 7.671789 9.613173 8.998558 1.416607 1.418238 0.000000 10.703212 1.464040 7.172797 8.646635 9.273958 9.244113 9.329905 6.644397 5.150966 8.286816 10.600257 4.894749 4.301997 8.692370 10.920009 10.045529 3.724801 2.890421 2.452837 0.000000 2.540810 8.339687 2.154927 1.128026 2.162640 2.164112 3.504373 2.838276 4.212949 4.323539 4.384447 5.052761 5.052323 5.646325 5.693861 6.231362 6.385994 6.389501 6.962140 9.179141 0.000000 2.120461 8.325224 2.561625 2.175580 1.115781 3.503801 2.162459 3.989485 4.826776 2.759952 3.342066 5.853192 5.075381 4.121518 4.531384 4.849320 6.891467 6.240889 7.061559 8.863851 2.557909 0.000000 3.885376 6.248336 1.031194 2.088235 2.621680 3.408818 3.470393 2.078369 2.623763 3.425580 4.834078 3.615541 3.076692 4.758076 5.854298 5.829865 4.665493 4.260807 4.931960 6.947985 2.500743 2.246227 0.000000 2.730220 9.681447 3.441903 2.172556 2.706900 1.104351 3.067437 4.090900 5.522472 4.102050 3.188008 6.646404 6.015642 4.989720 4.271744 5.066082 7.944278 7.424613 8.284424 10.314559 2.548019 3.769603 4.226913 0.000000 3.729656 8.348517 2.697861 2.184769 2.940408 1.103486 2.824044 3.232871 4.418350 3.234910 3.319928 5.704779 4.620920 3.992492 4.063167 4.359948 6.863699 5.990072 6.985958 8.848156 3.090005 3.839338 3.646091 1.791228 0.000000 3.995863 8.494900 2.890131 2.201589 3.535141 1.104313 4.095834 2.862816 4.314993 4.726103 4.627668 5.303329 5.025201 5.690691 5.610897 6.084746 6.626413 6.409218 7.100967 9.256366 2.453240 4.352984 3.834318 1.784886 1.796036 0.000000 5.236304 6.223627 2.103654 2.776756 4.200549 2.678888 4.690554 1.106696 2.163463 4.685689 5.680116 3.207816 2.924770 5.659018 6.507525 6.503171 4.430043 4.233334 4.843238 7.018101 3.224198 4.577999 2.965374 3.760349 2.704109 2.300543 0.000000 5.110990 6.213257 2.175898 2.813151 4.240727 3.379692 5.219108 1.118908 2.165818 5.403641 6.334045 2.631400 3.461856 6.620286 7.400182 7.530164 4.037488 4.630955 4.856694 7.254678 2.668508 4.333900 2.561926 4.313516 3.873962 2.985422 1.782380 0.000000 4.135432 7.122028 2.710637 3.213425 2.745492 3.934299 2.177280 3.947058 4.255492 1.095129 3.435144 5.552325 3.756815 2.177771 3.916154 3.443205 6.285916 4.761965 5.953031 7.297318 4.197227 2.630249 2.693822 4.527125 3.510440 4.792743 4.268525 4.845736 0.000000 2.306195 11.066571 4.891302 3.760821 2.746739 3.619790 2.165633 6.119761 7.288749 3.428297 1.093205 8.545748 7.382112 3.916039 2.185768 3.447537 9.688643 8.673871 9.747617 11.437187 4.305989 3.616048 5.275399 2.963818 3.669027 4.637501 6.055209 6.551513 4.330384 0.000000 0.990599 10.126705 3.836715 2.574594 2.018282 3.361908 3.279091 4.909402 6.177502 4.515280 3.695504 7.066508 6.795665 5.726861 5.105734 5.976516 8.325788 8.098384 8.786268 10.846382 2.188295 2.415126 3.905290 3.022058 4.174553 4.020783 5.265076 4.832303 4.741709 3.229399 0.000000 7.259091 4.550464 3.961143 5.018870 6.263140 5.670515 7.158570 2.768849 2.180378 7.012598 8.408505 1.097045 3.430334 8.143111 9.372817 9.260408 2.166277 3.920632 3.433222 5.854779 4.894892 6.066578 3.929147 6.658436 5.970682 5.242883 3.418287 2.371342 6.193434 8.752322 6.946007 0.000000 6.115075 4.669020 2.742478 4.045464 4.678712 4.452250 4.592708 2.740486 2.166509 3.734589 5.793958 3.423254 1.095763 4.386448 6.234217 5.634971 3.915395 2.177621 3.439424 4.966361 4.877271 4.638154 2.985577 5.470445 3.947266 4.713918 2.916309 3.812405 2.914793 6.586613 6.430233 4.332111 0.000000 5.844079 8.327553 4.992898 5.325953 4.724209 5.509029 3.447674 6.018277 6.173578 2.175825 3.919246 7.511037 5.280732 1.096229 3.437531 2.180331 8.030880 5.978426 7.358248 8.093017 6.407119 4.847250 5.157590 5.908513 4.705914 6.397571 6.016945 7.036762 2.504274 5.012198 6.669672 8.296500 4.236078 0.000000 4.736030 11.886642 6.447229 5.675037 4.732590 5.280856 3.445456 7.623381 8.555751 3.917293 2.175754 9.936090 8.267112 3.437515 1.096224 2.179206 10.908825 9.403197 10.671307 11.969144 6.482123 5.459198 6.878040 4.805238 4.813995 6.272468 7.388881 8.306095 5.012360 2.516599 5.701671 10.352858 7.271903 4.346291 0.000000 6.078769 10.712077 6.492133 6.278006 5.465164 6.050823 3.940869 7.588679 8.109454 3.445580 3.446845 9.512963 7.421720 2.182859 2.182698 1.096130 10.216410 8.288325 9.668166 10.516308 7.306751 5.923648 6.838644 6.022025 5.253541 7.012137 7.379307 8.508590 4.349389 4.356308 7.046732 10.168319 6.339994 2.515030 2.514771 0.000000 9.309155 2.562486 5.774031 7.089258 8.134659 7.780806 8.804841 4.749537 3.461770 8.306158 10.137054 2.189606 3.913742 9.244249 10.919335 10.520693 1.094257 3.436996 2.166026 4.023211 7.155011 7.767855 5.560499 8.835945 7.845042 7.459786 5.322959 4.734700 7.326869 10.659697 9.100791 2.516225 5.009489 9.107757 11.961472 11.305067 0.000000 8.432050 2.791242 5.004566 6.423033 6.972557 6.927434 6.863716 4.724725 3.449568 5.790283 8.080683 3.917874 2.171350 6.173491 8.359362 7.506070 3.453381 1.094381 2.193672 2.587139 7.131624 6.698016 4.928951 7.962450 6.422259 7.084290 5.004867 5.591919 4.861756 8.947595 8.700076 5.014912 2.498437 5.640064 9.399746 8.014560 4.347887 0.000000 10.753682 2.133634 7.197008 8.637930 9.307761 9.062817 9.236919 6.631604 5.201194 8.155698 10.432926 5.123714 4.226782 8.438181 10.655129 9.734831 4.093257 2.877806 2.776906 1.107641 9.256433 9.016916 7.119667 10.132546 8.563540 9.056225 6.835596 7.333737 7.242451 11.298928 10.960922 6.124190 4.760964 7.799629 11.669657 10.136535 4.520200 2.384325 0.000000 11.744215 2.048125 8.213905 9.691743 10.324613 10.308696 10.408067 7.642767 6.131149 9.361461 11.686930 5.718398 5.368676 9.753818 12.003262 11.109898 4.432671 3.963280 3.329826 1.099948 10.182006 9.878330 7.953897 11.384057 9.932259 10.289252 8.029925 8.185599 8.362817 12.522257 11.858879 6.598569 6.062880 9.125055 13.052860 11.557984 4.490392 3.680973 1.804590 0.000000 10.297044 2.134335 6.946130 8.407900 8.858946 9.111822 8.853800 6.643998 5.204862 7.749475 10.130124 5.127156 4.227577 8.119504 10.415421 9.497555 4.096929 2.875937 2.778657 1.107727 8.982720 8.370169 6.619862 10.145323 8.702069 9.252412 7.104235 7.317005 6.745301 10.999517 10.486017 6.127594 4.758641 7.477176 11.473736 9.954193 4.523474 2.378299 1.809160 1.804447 0.000000 0.6141088 0.1382253 0.1184883 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= 233 233 233 233 233 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11210 LenP2D= 35361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.94D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.035102653454 -864.145136540316 -0.110033886862 -864.377209952554 -0.232073412238 -864.389161583182 -0.011951630629 -864.399631194470 -0.010469611288 -864.400941783313 -0.001310588843 -864.400968531371 -0.000026748058 -864.400973291114 -0.000004759743 -864.400846235651 0.000127055463 -864.400846452716 -0.000000217065 -864.400846603834 -0.000000151118 -864.400846766265 -0.000000162431 -864.400846775517 -0.000000009252 -864.400846775854 -0.000000000337 -864.400846775935 -0.000000000081 -864.400846775897 0.000000000038 -864.400846776 16 8.614421015182e+02 -4.970416253392e+03 1.766476251472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.48205595e-01 -3.32749909e-01 2.20196357e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023840087 -0.004997010 0.008682052 -0.026909262 -0.003246517 -0.024149042 0.009858469 0.003197812 0.000785260 0.002736022 0.017902515 0.010216034 -0.003870488 0.011311331 0.000691624 0.010116483 -0.007845450 0.007778210 -0.007346157 -0.032872042 -0.009213981 -0.022547190 0.000276591 0.005628291 0.026719621 -0.014882533 0.005189064 -0.006909812 0.011518555 -0.008474388 0.013031532 0.004540207 0.016864437 -0.011192927 0.001343513 -0.008103631 -0.004869161 0.006588723 0.002854421 -0.006711057 0.009004676 -0.006451333 0.006593825 0.003538212 0.007514984 0.002806585 0.013167783 0.003356421 -0.008078785 -0.008300354 -0.016100637 0.014307971 0.005783603 0.016834205 0.009346969 0.003125360 0.010093746 -0.015495359 0.012651347 0.001027297 0.001477789 -0.016825717 -0.004410939 -0.011799969 0.002831139 -0.009461518 -0.005434178 0.005013263 -0.010638085 0.007122052 -0.000766002 -0.001391101 -0.001801745 0.005287837 -0.002405711 -0.004393147 -0.003231527 0.001686782 0.008475668 0.001926096 0.002486532 -0.002310417 -0.014722040 -0.001296042 -0.003928706 -0.003126336 -0.003946794 0.001001891 -0.007411662 -0.002276963 0.001558297 -0.017859936 -0.002296023 0.002003278 -0.005753584 -0.002859205 0.005074126 0.000399701 0.003644303 -0.003119846 0.005188631 -0.003236567 0.004663327 0.001569950 0.004734399 0.001425763 0.006840076 0.001298644 -0.005771425 0.000784065 -0.003451515 -0.005531473 0.004637470 0.000724507 0.003296463 -0.000254804 0.008747360 -0.004486677 -0.001049245 -0.004614296 0.007051564 0.004716307 0.003939199 0.032872042 0.009331553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.428006586287 -864.428124149254 -0.000117562966 -864.428123683267 0.000000465987 -864.428320031786 -0.000196348520 -864.428319941212 0.000000090575 -864.428320390433 -0.000000449222 -864.428320493432 -0.000000102999 -864.428320500313 -0.000000006881 -864.428320500783 -0.000000000470 -864.428320500870 -0.000000000087 -864.428320500859 0.000000000011 -864.428320501 11 8.599891376044e+02 -4.909382206035e+03 1.736780126616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 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= 29403 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 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 -18.791352 -18.763779 -13.986564 -9.963047 -9.957695 -9.951003 -9.937782 -9.925656 -9.908036 -9.906058 -9.905983 -9.904886 -9.903352 -9.901875 -9.896805 -9.896243 -9.895284 -9.893840 -9.889993 -9.879143 -0.966554 -0.933855 -0.831713 -0.774670 -0.765811 -0.710700 -0.687112 -0.677612 -0.664450 -0.662399 -0.639096 -0.613451 -0.589108 -0.553390 -0.539508 -0.533064 -0.519815 -0.506713 -0.479297 -0.459291 -0.451049 -0.441575 -0.435413 -0.420526 -0.412247 -0.406443 -0.398778 -0.392881 -0.389550 -0.379280 -0.373910 -0.370607 -0.362956 -0.360270 -0.353490 -0.333831 -0.328912 -0.326152 -0.316610 -0.310997 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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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.434230 -0.237750 -0.255061 -0.076371 -0.310076 -0.778219 0.529545 -0.531387 0.497178 -0.425744 -0.366349 -0.402685 -0.442022 -0.252535 -0.253189 -0.247803 -0.364707 -0.384450 0.342104 -0.565435 0.190508 0.206956 0.236268 0.240027 0.253640 0.228927 0.229161 0.187519 0.230011 0.261495 0.335494 0.239330 0.242552 0.226914 0.227210 0.228123 0.249776 0.249473 0.222588 0.249334 0.223879 0.00000 -9.95100 -9.93778 -9.92566 -9.90804 -9.90606 -9.90598 -9.90489 -9.90335 -9.90188 -9.89681 -9.89624 -9.89528 -9.89384 -9.88999 -9.87914 -0.96655 -0.93386 -0.83171 -0.77467 -0.76581 -0.71070 -0.68711 -0.67761 -0.66445 -0.66240 -0.63910 -0.61345 -0.58911 -0.55339 -0.53951 -0.53306 -0.51982 -0.50671 -0.47930 -0.45929 -0.45105 -0.44157 -0.43541 -0.42053 -0.41225 -0.40644 -0.39878 -0.39288 -0.38955 -0.37928 -0.37391 -0.37061 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13235 0.85945 0.94351 0.92761 1.09911 1.02348 1.31464 0.39931 0.25406 0.50647 1.13233 0.85936 0.94532 0.90132 1.10056 1.02427 1.30395 0.32233 0.20238 0.47563 1.15937 0.83096 0.83149 0.78868 0.89779 1.16508 0.97748 0.09553 0.41655 0.16040 1.17443 0.81409 0.73404 0.55633 0.79838 0.87351 0.89306 0.02564 0.12746 0.06780 1.17446 0.81392 0.73719 0.65018 0.77818 0.84208 0.91862 0.07954 0.06787 0.18095 1.17422 0.81430 0.72395 0.70244 0.92450 0.93267 0.86104 0.22652 0.24084 0.12704 1.17439 0.81394 0.75674 0.39976 0.90897 0.88297 0.79536 -0.16806 -0.12798 0.12329 1.17429 0.81417 0.72734 0.69417 0.83554 0.89656 0.91428 0.05400 0.18450 0.19335 1.17437 0.81401 0.75094 0.41225 0.89461 0.90721 0.79000 -0.12924 -0.24072 0.19465 1.17439 0.81402 0.75260 0.54892 0.92228 0.89744 0.79311 0.19868 0.04211 0.24145 1.17439 0.81404 0.75231 0.55862 0.90975 0.92528 0.77741 0.15271 0.13635 0.19141 1.17440 0.81405 0.75151 0.55393 0.90707 0.93378 0.76777 0.07858 0.21030 0.24651 1.17439 0.81396 0.74999 0.57572 0.92661 0.92105 0.76152 0.15036 0.06468 0.23483 1.17441 0.81414 0.75442 0.52141 0.90513 0.91213 0.78754 0.05215 0.11554 0.20172 1.17442 0.81414 0.75416 0.52383 0.91704 0.89881 0.78798 0.14672 -0.01800 0.22819 1.17442 0.81417 0.75471 0.53499 0.89671 0.91617 0.78947 0.01529 0.12678 0.22242 1.17435 0.81410 0.74913 0.54127 0.93278 0.90009 0.79405 0.14177 0.05551 0.24553 1.17432 0.81411 0.74532 0.52912 0.89838 0.93271 0.80564 0.01219 0.16322 0.27554 1.17448 0.81403 0.77672 0.32033 0.79018 0.92385 0.81093 -0.00436 -0.11370 0.18900 1.17435 0.81432 0.74818 0.68618 0.97279 0.69903 0.96318 0.22994 0.06022 0.18997 0.51369 0.31798 0.51564 0.29100 0.50610 0.24903 0.50763 0.25086 0.50682 0.24928 0.51308 0.27052 0.51457 0.25168 0.51373 0.29632 0.51476 0.24574 0.51224 0.20878 0.48899 0.17427 0.51639 0.24959 0.51299 0.22734 0.51679 0.26291 0.51653 0.26190 0.51640 0.26001 0.51178 0.23921 0.51581 0.24541 0.51172 0.26730 0.51311 0.24241 0.51180 0.26821 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.459981 -0.267452 -0.323324 -0.064732 -0.242984 -0.727503 0.440624 -0.488195 0.431917 -0.384992 -0.392262 -0.437899 -0.373114 -0.238593 -0.227281 -0.245124 -0.348580 -0.350540 0.318531 -0.538165 0.168331 0.193364 0.244865 0.241502 0.243902 0.216400 0.233745 0.189945 0.239492 0.278978 0.336743 0.234020 0.259670 0.220300 0.221570 0.223590 0.249008 0.238779 0.220980 0.244483 0.219983 0.00000 -6.62218433e-01 -9.16986622e-02 -9.15331863e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6832 -0.2331 -0.2327 1.7151 -127.2031 -100.2689 -121.9213 -12.4475 3.3754 4.7332 -10.7386 16.1955 -5.4569 -12.4475 3.3754 4.7332 -25.4926 10.7058 -33.9557 -22.7362 67.6277 19.8266 6.1314 -3.2909 -11.8512 14.0243 -9251.9068 -1895.8539 -454.8436 -403.3099 70.8184 -163.5930 22.6869 -130.1650 -45.4004 -1575.0555 -1708.8717 -410.9701 57.9436 -16.7726 -61.8805 0 -864.4283205 4.616E-9 6.624E-6 -7.9838979,12.0409594,-4.0570614,-9.2544421,2.5095221,3.5190103 C01 [X(C17H21N1O2)] -0.6622184 -0.0916987 -0.0915332 @ 0.000003619 0.000000939 -0.000010773 -0.000006990 -0.000008440 -0.000000542 -0.000002916 0.000014296 0.000000881 0.000011957 -0.000005822 -0.000000550 -0.000007569 -0.000003949 -0.000003744 0.000001796 0.000004352 -0.000007477 0.000004431 0.000003028 0.000008672 -0.000004439 -0.000012563 -0.000001268 0.000011317 0.000024270 0.000004284 -0.000003244 -0.000010476 -0.000009129 -0.000001928 -0.000005603 -0.000002687 -0.000019127 -0.000007775 -0.000004889 0.000015411 -0.000022807 0.000000554 0.000004168 0.000002684 0.000002448 0.000001594 -0.000000669 0.000002352 -0.000005519 0.000002161 0.000000698 0.000007294 -0.000010255 0.000001310 -0.000027947 0.000000745 -0.000005019 0.000016299 0.000013413 0.000006202 0.000006875 0.000011876 0.000005491 -0.000004700 0.000002456 -0.000001418 0.000003900 0.000003065 -0.000001170 -0.000001091 -0.000001879 -0.000005406 0.000001432 -0.000001718 -0.000000574 -0.000000510 -0.000002798 0.000000093 0.000000739 -0.000003035 0.000000098 -0.000000004 -0.000000144 -0.000000150 0.000000188 -0.000000035 -0.000001477 -0.000000599 0.000009121 0.000004154 -0.000001574 0.000001099 -0.000000497 -0.000000158 0.000002784 0.000003050 0.000002158 0.000001223 -0.000001253 -0.000002493 0.000003714 0.000001886 -0.000000596 -0.000000135 0.000001460 0.000000231 0.000000324 -0.000000466 0.000000739 -0.000000676 0.000002561 -0.000001875 0.000001353 0.000000206 0.000005132 0.000000443 0.000003934 -0.000001831 -0.000003318 0.000002930 -0.000001930 0.000000393 0.000002698 -0.000002241 -0.000001644 0.000002524 250.18739999999985 AuxInfo=1/0/N:6,20,16,14,15,10,11,12,13,17,18,8,4,9,7,19,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:41OONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2s17s18;s2;s4;s5;s3;s6;s6;s6;s8;s8;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000027497 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:6,20,16,14,15,10,11,12,13,17,18,8,4,9,7,19,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:41OONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2s17s18;s2;s4;s5;s3;s6;s6;s6;s8;s8;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17181.inp" -scrdir="/scratch/" chk=000027497-Freq.chk nprocshared=8 mem=21GB #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 000027497 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000077 0.000022 0.112411 0.024818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.884504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.1846019205 242 564 242 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 250.18739999999985 AuxInfo=1/0/N:6,20,16,14,15,10,11,12,13,17,18,8,4,9,7,19,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:41OONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2s17s18;s2;s4;s5;s3;s6;s6;s6;s8;s8;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.102157 0.000000 3.742142 6.482186 0.000000 2.481376 7.950121 1.480029 0.000000 1.471736 8.733643 2.479567 1.569975 0.000000 3.126270 8.594973 2.507271 1.539229 2.578691 0.000000 2.415106 9.010216 3.199909 2.606555 1.524361 3.006541 0.000000 4.971294 5.770900 1.484044 2.522445 3.864364 3.034443 4.572932 0.000000 6.199660 4.248589 2.478577 3.845505 4.943656 4.442668 5.483753 1.522873 0.000000 3.738509 8.140922 3.250966 3.294029 2.549450 3.736094 1.418141 4.543465 5.090548 0.000000 2.718337 10.329235 4.461903 3.605204 2.558316 3.543083 1.416248 5.738260 6.753815 2.443185 0.000000 7.238984 3.687218 3.664263 4.938364 6.080013 5.593929 6.783917 2.561624 1.418808 6.437189 8.074250 0.000000 6.627766 3.764284 2.983241 4.417713 5.227252 4.945170 5.401637 2.554012 1.415884 4.660643 6.666754 2.433198 0.000000 4.857480 8.760715 4.523036 4.582036 3.851595 4.720670 2.457502 5.677380 6.095150 1.412808 2.823034 7.471380 5.426993 0.000000 4.124153 10.824439 5.459140 4.811301 3.857373 4.570896 2.455760 6.672932 7.540487 2.821103 1.413593 8.921161 7.223534 2.442279 0.000000 5.017920 10.113377 5.490613 5.216837 4.369037 5.080557 2.844743 6.652427 7.259744 2.451740 2.452747 8.659829 6.689265 1.414596 1.413630 0.000000 8.454091 2.384777 4.831090 6.201166 7.218946 6.872140 7.799863 3.860600 2.463214 7.256234 9.124999 1.408179 2.819669 8.167079 9.865124 9.440969 0.000000 7.935626 2.500596 4.336801 5.795508 6.513763 6.355391 6.624967 3.860341 2.466331 5.726928 7.898793 2.823615 1.412575 6.335227 8.350373 7.659375 2.454594 0.000000 8.763924 1.405181 5.103737 6.564107 7.407944 7.197993 7.732773 4.369252 2.846586 6.952731 9.049583 2.443200 2.444386 7.671790 9.613173 8.998559 1.416607 1.418238 0.000000 10.703213 1.464040 7.172797 8.646635 9.273958 9.244114 9.329906 6.644397 5.150967 8.286816 10.600257 4.894749 4.301997 8.692370 10.920009 10.045529 3.724801 2.890421 2.452837 0.000000 2.540811 8.339687 2.154928 1.128027 2.162640 2.164112 3.504374 2.838276 4.212948 4.323540 4.384447 5.052762 5.052323 5.646326 5.693861 6.231362 6.385994 6.389501 6.962141 9.179141 0.000000 2.120462 8.325224 2.561625 2.175579 1.115781 3.503801 2.162459 3.989485 4.826775 2.759951 3.342066 5.853193 5.075380 4.121518 4.531383 4.849319 6.891467 6.240890 7.061559 8.863851 2.557910 0.000000 3.885377 6.248335 1.031194 2.088235 2.621679 3.408818 3.470393 2.078369 2.623763 3.425580 4.834078 3.615541 3.076692 4.758076 5.854297 5.829865 4.665493 4.260807 4.931960 6.947986 2.500743 2.246226 0.000000 2.730219 9.681448 3.441904 2.172557 2.706901 1.104351 3.067437 4.090901 5.522473 4.102051 3.188008 6.646404 6.015642 4.989720 4.271744 5.066083 7.944278 7.424614 8.284425 10.314560 2.548018 3.769603 4.226913 0.000000 3.729656 8.348517 2.697861 2.184769 2.940408 1.103486 2.824043 3.232871 4.418350 3.234910 3.319927 5.704779 4.620919 3.992491 4.063167 4.359947 6.863699 5.990073 6.985958 8.848156 3.090005 3.839337 3.646091 1.791229 0.000000 3.995864 8.494899 2.890131 2.201590 3.535141 1.104314 4.095834 2.862816 4.314993 4.726103 4.627668 5.303328 5.025201 5.690691 5.610897 6.084746 6.626412 6.409218 7.100967 9.256366 2.453240 4.352983 3.834318 1.784886 1.796036 0.000000 5.236305 6.223626 2.103655 2.776757 4.200549 2.678889 4.690554 1.106696 2.163463 4.685690 5.680116 3.207816 2.924770 5.659019 6.507525 6.503172 4.430042 4.233335 4.843239 7.018101 3.224198 4.577999 2.965375 3.760350 2.704109 2.300543 0.000000 5.110990 6.213257 2.175898 2.813151 4.240727 3.379692 5.219108 1.118908 2.165818 5.403641 6.334045 2.631400 3.461856 6.620286 7.400182 7.530163 4.037487 4.630955 4.856694 7.254678 2.668507 4.333900 2.561926 4.313517 3.873962 2.985422 1.782380 0.000000 4.135433 7.122028 2.710637 3.213425 2.745492 3.934300 2.177280 3.947058 4.255492 1.095129 3.435144 5.552325 3.756815 2.177771 3.916154 3.443205 6.285917 4.761966 5.953032 7.297318 4.197227 2.630249 2.693822 4.527126 3.510440 4.792743 4.268526 4.845736 0.000000 2.306195 11.066571 4.891303 3.760821 2.746740 3.619789 2.165632 6.119762 7.288749 3.428298 1.093205 8.545748 7.382112 3.916038 2.185767 3.447536 9.688643 8.673872 9.747618 11.437187 4.305990 3.616048 5.275399 2.963818 3.669026 4.637502 6.055209 6.551513 4.330384 0.000000 0.990599 10.126705 3.836714 2.574593 2.018282 3.361908 3.279090 4.909402 6.177501 4.515280 3.695504 7.066508 6.795665 5.726861 5.105734 5.976516 8.325787 8.098384 8.786268 10.846382 2.188295 2.415126 3.905290 3.022057 4.174552 4.020783 5.265076 4.832303 4.741709 3.229400 0.000000 7.259091 4.550464 3.961142 5.018870 6.263139 5.670515 7.158570 2.768848 2.180377 7.012598 8.408505 1.097045 3.430334 8.143110 9.372817 9.260407 2.166276 3.920632 3.433222 5.854780 4.894891 6.066578 3.929146 6.658436 5.970682 5.242883 3.418287 2.371342 6.193434 8.752322 6.946006 0.000000 6.115075 4.669019 2.742477 4.045464 4.678711 4.452250 4.592709 2.740486 2.166509 3.734588 5.793957 3.423254 1.095762 4.386448 6.234217 5.634972 3.915394 2.177621 3.439424 4.966361 4.877271 4.638154 2.985578 5.470446 3.947266 4.713917 2.916309 3.812405 2.914794 6.586613 6.430232 4.332111 0.000000 5.844078 8.327553 4.992898 5.325952 4.724208 5.509029 3.447674 6.018277 6.173578 2.175824 3.919245 7.511038 5.280732 1.096228 3.437531 2.180331 8.030879 5.978426 7.358249 8.093017 6.407119 4.847250 5.157590 5.908513 4.705913 6.397571 6.016945 7.036762 2.504274 5.012197 6.669672 8.296499 4.236078 0.000000 4.736030 11.886642 6.447229 5.675037 4.732591 5.280856 3.445456 7.623381 8.555752 3.917294 2.175754 9.936091 8.267112 3.437516 1.096224 2.179206 10.908825 9.403198 10.671308 11.969144 6.482124 5.459198 6.878040 4.805238 4.813994 6.272468 7.388881 8.306095 5.012360 2.516599 5.701671 10.352858 7.271904 4.346291 0.000000 6.078770 10.712076 6.492133 6.278006 5.465165 6.050823 3.940869 7.588680 8.109455 3.445581 3.446845 9.512964 7.421720 2.182859 2.182699 1.096131 10.216410 8.288325 9.668167 10.516308 7.306752 5.923648 6.838644 6.022026 5.253541 7.012138 7.379307 8.508591 4.349389 4.356308 7.046732 10.168319 6.339994 2.515030 2.514771 0.000000 9.309155 2.562486 5.774031 7.089258 8.134658 7.780806 8.804840 4.749537 3.461769 8.306158 10.137053 2.189606 3.913742 9.244248 10.919335 10.520692 1.094257 3.436995 2.166025 4.023211 7.155010 7.767855 5.560499 8.835946 7.845041 7.459785 5.322958 4.734700 7.326868 10.659697 9.100790 2.516225 5.009489 9.107756 11.961472 11.305066 0.000000 8.432050 2.791242 5.004566 6.423034 6.972557 6.927435 6.863717 4.724725 3.449568 5.790283 8.080683 3.917874 2.171350 6.173491 8.359362 7.506071 3.453381 1.094381 2.193672 2.587139 7.131625 6.698016 4.928951 7.962451 6.422259 7.084290 5.004868 5.591919 4.861756 8.947596 8.700076 5.014912 2.498438 5.640064 9.399747 8.014560 4.347887 0.000000 10.753682 2.133635 7.197008 8.637931 9.307761 9.062818 9.236920 6.631604 5.201194 8.155698 10.432926 5.123714 4.226782 8.438181 10.655129 9.734832 4.093257 2.877806 2.776906 1.107641 9.256433 9.016916 7.119668 10.132547 8.563540 9.056225 6.835597 7.333737 7.242452 11.298928 10.960922 6.124191 4.760964 7.799629 11.669657 10.136534 4.520200 2.384325 0.000000 11.744216 2.048126 8.213905 9.691743 10.324612 10.308696 10.408067 7.642767 6.131149 9.361461 11.686930 5.718398 5.368676 9.753818 12.003262 11.109898 4.432671 3.963280 3.329826 1.099948 10.182006 9.878330 7.953897 11.384058 9.932259 10.289251 8.029925 8.185599 8.362818 12.522257 11.858879 6.598569 6.062880 9.125055 13.052860 11.557984 4.490392 3.680972 1.804590 0.000000 10.297045 2.134335 6.946130 8.407900 8.858946 9.111822 8.853800 6.643998 5.204862 7.749475 10.130124 5.127156 4.227577 8.119504 10.415421 9.497555 4.096929 2.875937 2.778657 1.107727 8.982720 8.370169 6.619862 10.145324 8.702069 9.252411 7.104235 7.317005 6.745301 10.999517 10.486016 6.127594 4.758641 7.477176 11.473736 9.954192 4.523473 2.378298 1.809159 1.804447 0.000000 C17H21NO2 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 0 250.18739999999985 AuxInfo=1/0/N:6,20,16,14,15,10,11,12,13,17,18,8,4,9,7,19,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3/rA:41OONCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s2s17s18;s2;s4;s5;s3;s6;s6;s6;s8;s8;s10;s11;s1;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6141088 0.1382253 0.1184883 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= 13203 NPrTT= 66913 LenC2= 11210 LenP2D= 35361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.94D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.098910949703 -864.199059894979 -0.100148945276 -864.407246272459 -0.208186377480 -864.418221901389 -0.010975628930 -864.426755129696 -0.008533228308 -864.428098550919 -0.001343421222 -864.428131443345 -0.000032892426 -864.428137781909 -0.000006338565 -864.428280772593 -0.000142990684 -864.428280898391 -0.000000125798 -864.428281057423 -0.000000159032 -864.428281194140 -0.000000136716 -864.428281203734 -0.000000009595 -864.428281204060 -0.000000000326 -864.428281204099 -0.000000000038 -864.428281204103 -0.000000000005 -864.428281204 16 8.599893086722e+02 -4.909382291073e+03 1.736780099277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655354. IVT= 198116 IEndB= 198116 NGot= 2818572288 MDV= 2386091267 LenX= 2386091267 LenY= 2386032262 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469326. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.10D+02 9.97D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.23D+02 1.72D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.43D-01 5.62D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.28D-04 1.66D-03. 74 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.55D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.79D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 9.06D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.161 -10.275 216.544 21.486 8.529 115.536 429.212 -22.408 410.305 55.894 26.641 191.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2559.900S 2017-04-30T03:44:49.000+02:00 -18.79135 -18.76378 -13.98657 -9.96304 -9.95769 -9.95101 -9.93778 -9.92566 -9.90803 -9.90606 -9.90598 -9.90488 -9.90335 -9.90187 -9.89681 -9.89624 -9.89528 -9.89384 -9.88999 -9.87914 -0.96656 -0.93386 -0.83171 -0.77467 -0.76581 -0.71070 -0.68711 -0.67761 -0.66445 -0.66240 -0.63910 -0.61345 -0.58911 -0.55339 -0.53951 -0.53306 -0.51981 -0.50671 -0.47930 -0.45929 -0.45105 -0.44157 -0.43541 -0.42052 -0.41225 -0.40644 -0.39878 -0.39288 -0.38955 -0.37928 -0.37391 -0.37061 -0.36296 -0.36027 -0.35349 -0.33383 -0.32891 -0.32615 -0.31661 -0.31100 -0.30748 -0.30581 -0.29665 -0.28839 -0.27805 -0.27727 -0.26814 -0.22833 -0.22681 -0.21453 -0.20771 -0.19074 -0.17537 -0.03869 -0.02905 -0.02619 -0.02549 0.03852 0.04398 0.06372 0.08577 0.08856 0.09483 0.09888 0.09998 0.10703 0.10951 0.11721 0.13245 0.13617 0.14028 0.14511 0.14853 0.15234 0.15362 0.15764 0.16081 0.16789 0.16987 0.17710 0.18009 0.18298 0.18886 0.19436 0.20097 0.20719 0.21311 0.21726 0.22014 0.23091 0.23376 0.24503 0.24925 0.25257 0.27114 0.28025 0.28357 0.28728 0.29215 0.29693 0.30182 0.30414 0.30990 0.32095 0.32703 0.33476 0.34093 0.34913 0.35455 0.36013 0.36197 0.36809 0.36895 0.37780 0.37932 0.38633 0.39132 0.39614 0.40166 0.40611 0.41414 0.41889 0.42118 0.42492 0.42769 0.43007 0.43553 0.43837 0.44519 0.45811 0.46980 0.48757 0.49092 0.50099 0.50615 0.50915 0.52070 0.55092 0.56291 0.57065 0.58008 0.59418 0.61514 0.62837 0.62927 0.64088 0.64701 0.65563 0.67111 0.68036 0.71539 0.73077 0.74535 0.74777 0.77856 0.78078 0.78638 0.79694 0.81163 0.82861 0.85888 0.88599 0.90407 0.91773 0.92936 0.93328 0.93451 0.94733 0.95826 0.96864 0.99028 1.00628 1.02881 1.04118 1.04434 1.04503 1.05481 1.06467 1.06924 1.08567 1.08666 1.10505 1.10961 1.13583 1.14708 1.15585 1.18075 1.19360 1.20520 1.23578 1.27379 1.29012 1.30663 1.32514 1.34460 1.38931 1.39456 1.47220 1.51952 1.57494 1.74425 1.78373 22.30433 22.33838 22.51174 22.51794 22.53692 22.56760 22.57473 22.58328 22.61896 22.63427 22.65372 22.67032 22.67893 22.69445 22.72371 22.78707 22.79618 31.51998 41.52869 41.55848 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.460018 -0.267480 -0.323250 -0.064666 -0.242954 -0.727518 0.440777 -0.488288 0.431961 -0.385250 -0.392264 -0.437931 -0.373186 -0.238555 -0.227262 -0.245122 -0.348579 -0.350665 0.318682 -0.538174 0.168306 0.193328 0.244855 0.241484 0.243905 0.216406 0.233768 0.189952 0.239607 0.278961 0.336741 0.234036 0.259696 0.220283 0.221555 0.223589 0.249022 0.238802 0.220982 0.244484 0.219978 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 N C C C C C C C C C C C C C C C C C -0.123277 -0.267480 -0.078396 0.103640 -0.049626 -0.025723 0.440777 -0.064568 0.431961 -0.145643 -0.113303 -0.203895 -0.113489 -0.018272 -0.005707 -0.021533 -0.099556 -0.111862 0.318682 0.147269 0.00000 -6.64644138e-01 -9.32685818e-02 -7.00079665e-02 2.57160801e+02 -1.02752467e+01 2.16544479e+02 2.14855248e+01 8.52858994e+00 1.15535926e+02 -11.0920 0.0008 0.0008 0.0009 2.1287 3.9382 13.4249 21.8053 25.6398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2641 21.6183 25.6108 35.6761 68.6275 85.0078 95.3486 131.7154 148.5238 183.7268 209.9474 219.5747 234.8688 241.4845 259.1411 264.4076 290.3967 317.2182 338.5210 386.7296 403.0568 413.6952 417.7238 442.1200 457.8777 505.5480 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