Gaussian 09 GINC-KIMIK2132 CBGUSER 000098137 EM64L-G09RevD.01 21-Jun-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 250.14279999999985 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,9,7,11,12,13,8,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:40OOO1O1O1NCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s10;s1s4s8;s2s5s8;s9;s9;s1;s2;s16;s17;s7;s9;s10;s10;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-382.inp" -scrdir="/scratch/" chk=000098137.chk nprocshared=8 mem=31GB #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 000098137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 14 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 15.9949146 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 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 2 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 16 13 17 11 12 13 8 11 24 8 9 10 20 12 13 14 15 21 11 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.3635 1.4311 1.3635 1.431 1.2213 1.2234 1.2236 1.4425 1.3915 1.016 1.5321 1.5227 1.5351 1.1012 1.4964 1.5003 1.5287 1.5288 1.0974 1.5093 1.0938 1.0945 1.0945 1.0957 1.0954 1.0962 1.0954 1.0898 1.5137 1.0958 1.0957 1.5138 1.0956 1.0957 1.0936 1.095 1.0951 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 11 8 8 8 9 9 10 6 6 6 7 7 12 7 7 7 14 14 15 7 7 7 11 11 22 3 3 6 1 1 4 2 2 5 9 9 9 25 25 26 9 9 9 28 28 29 1 1 1 18 18 31 2 2 2 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 11 24 24 9 10 20 10 20 20 7 12 13 12 13 13 14 15 21 15 21 21 11 22 23 22 23 23 6 10 10 4 8 8 5 8 8 25 26 27 26 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.448 115.4501 113.1385 124.0001 122.766 115.4698 103.7726 109.0269 112.7244 108.3896 107.0863 102.8987 105.7005 105.7193 113.1822 114.2267 113.7773 110.7479 110.7486 110.3381 110.4034 106.6345 107.8461 103.2726 111.6732 113.0356 109.898 108.8996 109.8333 127.2142 125.323 107.4321 126.4129 109.5323 124.0549 126.4095 109.5331 124.0574 111.7271 110.6844 111.2976 106.996 108.2025 107.7423 110.3241 111.4536 112.8398 107.3032 105.9899 108.6395 109.011 109.4399 109.4541 109.759 109.7607 109.4017 109.0144 109.4597 109.42 109.7707 109.7579 109.4036 110.9686 110.5933 110.5884 108.8591 108.8566 106.8607 110.9798 110.5833 110.5704 108.8749 108.8722 106.8461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 16 16 12 12 12 17 17 13 13 13 11 11 11 24 24 24 8 8 24 24 9 9 9 10 10 10 20 20 20 8 8 8 10 10 10 20 20 20 8 8 8 9 9 9 20 20 20 6 6 7 7 13 13 6 6 7 7 12 12 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 21 7 7 22 22 23 23 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 16 16 16 13 13 17 17 17 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 8 18 31 32 5 8 19 33 34 7 12 13 7 12 13 3 10 3 10 6 12 13 6 12 13 6 12 13 14 15 21 14 15 21 14 15 21 11 22 23 11 22 23 11 22 23 1 4 1 4 1 4 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 6 3 6 3 6 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 0.004 179.9846 179.994 59.9419 -59.9434 -0.0116 179.9732 -179.994 59.9257 -59.9532 19.4505 138.3891 -100.6673 -164.0227 -45.0842 75.8595 177.144 -0.9105 0.5683 -177.4862 -153.2444 93.1733 -39.176 -29.3747 -142.957 84.6938 84.4864 -29.0958 -161.4451 177.625 -59.5433 59.7925 58.5875 -178.5808 -59.245 -59.7663 63.0654 -177.5988 28.9896 147.0259 -88.5225 154.6293 -87.3344 37.1172 -86.2564 31.7799 156.2315 -34.4188 145.5624 77.4585 -102.5603 -149.9735 30.0076 34.4716 -145.5432 -77.9205 102.0648 150.0153 -29.9995 -63.1383 177.7315 57.9434 173.8299 54.6997 -65.0883 56.9329 -62.1972 178.0147 -170.5085 -51.4083 71.1485 -47.4771 71.6232 -165.8201 68.6664 -172.2333 -49.6766 163.8725 -18.0264 44.603 -137.2959 -75.7489 102.3522 179.9948 -59.0884 59.0843 -60.1504 60.7665 178.9392 60.1215 -178.9616 -60.789 179.9546 -59.1078 59.0292 -60.1571 60.7805 178.9174 60.1226 -178.9398 -60.8028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 11197 LenP2D= 35970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.21D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00343 0.00388 0.00507 0.00577 0.00582 0.00624 0.00822 0.01040 0.01159 0.01278 0.01294 0.02156 0.02195 0.02275 0.02985 0.03499 0.03799 0.04075 0.04386 0.04712 0.04817 0.05060 0.05269 0.05386 0.05402 0.05471 0.05502 0.05528 0.05561 0.05613 0.05652 0.05666 0.05680 0.05820 0.05837 0.06228 0.06379 0.06573 0.08128 0.08646 0.09536 0.11036 0.11375 0.12389 0.13558 0.13588 0.14919 0.15406 0.15869 0.15956 0.15978 0.15995 0.16000 0.16003 0.16013 0.16024 0.16031 0.16069 0.16119 0.16201 0.17410 0.17791 0.19090 0.20215 0.21939 0.22058 0.23246 0.24623 0.24798 0.24887 0.25671 0.26810 0.27687 0.28019 0.28187 0.29850 0.30008 0.30296 0.30979 0.31055 0.31855 0.31951 0.33556 0.33944 0.34046 0.34145 0.34154 0.34161 0.34172 0.34175 0.34190 0.34230 0.34232 0.34240 0.34246 0.34279 0.34337 0.34377 0.34405 0.34416 0.34446 0.34939 0.35399 0.37071 0.40875 0.42064 0.44738 0.45192 0.48937 0.51775 0.88938 0.93065 0.94089 RFO step: Lambda=-1.34232320D-07. 1 2 0.00112507 0.00000041 0.00000031 0.00000023 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 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 D97 D98 D99 D100 D101 2.62609 2.83314 2.61787 2.83646 2.37754 2.35560 2.36502 2.77546 2.62986 1.93034 3.00184 2.93707 2.93455 2.09384 2.92780 2.93225 2.92993 2.92841 2.10158 2.89469 2.08073 2.09102 2.08707 2.08851 2.09207 2.08984 2.08823 2.08332 2.87987 2.08788 2.08708 2.87993 2.08768 2.08829 2.08843 2.08533 2.08447 2.08869 2.08436 2.08486 2.03242 2.02603 2.01161 2.11897 2.14206 2.04729 1.80105 1.83161 1.99289 1.87652 1.90510 1.79028 1.89321 1.96165 1.96903 1.95746 1.89111 1.91273 1.97608 1.88687 1.90938 1.87834 1.89781 1.84941 1.97859 1.94731 1.92165 1.88247 1.88241 2.18487 2.23704 1.86121 2.16673 1.89874 2.21611 2.16374 1.93624 2.18271 1.96405 1.92314 1.92994 1.88018 1.88611 1.87755 1.91661 1.93022 1.96466 1.88937 1.88117 1.87952 1.86473 1.88663 1.87782 1.96968 1.96737 1.89370 1.86318 1.88218 1.88586 1.96883 1.97126 1.88883 1.91319 1.93965 1.93513 1.88873 1.89063 1.89523 1.91347 1.93670 1.93958 1.89203 1.89021 1.89056 -0.05652 -3.14111 3.13121 1.00674 -1.03510 0.00948 3.11868 3.13386 1.01374 -1.02428 0.30570 2.39253 -1.80006 -2.98733 -0.90051 1.19009 3.08114 -0.04925 0.09321 -3.03717 -2.62822 1.62182 -0.51957 -0.42075 -2.45390 1.68790 1.57400 -0.45915 -2.60054 3.06794 -1.07836 1.02537 0.95806 3.09494 -1.08451 -1.15832 0.97857 3.08230 0.40715 2.51662 -1.63723 2.64885 -1.52486 0.60447 -1.53385 0.57562 2.70495 1.00399 -2.07855 2.97497 -0.10757 -1.13017 2.07048 0.67288 -2.50152 -1.33360 1.77518 2.76470 -0.40971 -1.03716 -3.13589 1.07391 3.06990 0.97118 -1.10221 1.01075 -1.08797 3.12183 -3.06902 -0.98495 1.11829 -0.93027 1.15380 -3.02614 1.11667 -3.08246 -0.97921 2.91372 -0.23953 0.76778 -2.38546 -1.28205 1.84790 3.12854 -1.06766 1.04202 -1.08348 1.00351 3.11319 1.06948 -3.12672 -1.01704 -3.12796 -1.03854 1.06625 -1.06373 1.02569 3.13048 1.08509 -3.10868 -1.00389 0.00002 0.00001 0.00002 0.00004 0.00000 0.00003 -0.00001 0.00006 0.00000 0.00001 0.00002 0.00008 0.00002 0.00000 0.00002 0.00006 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00004 -0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 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-0.00026 -0.00047 -0.00043 -0.00050 -0.00043 -0.00038 -0.00045 -0.00086 -0.00093 -0.00093 -0.00077 -0.00084 -0.00084 -0.00082 -0.00089 -0.00089 -0.00003 0.00010 -0.00012 0.00000 -0.00009 0.00004 -0.00018 -0.00009 -0.00017 -0.00022 -0.00012 -0.00020 -0.00020 -0.00011 -0.00019 0.00002 0.00006 0.00003 -0.00018 -0.00015 -0.00018 -0.00005 -0.00001 -0.00005 0.00011 0.00005 0.00001 0.00012 -0.00002 -0.00002 -0.00004 0.00011 -0.00004 0.00001 -0.00001 0.00016 0.00004 -0.00001 0.00007 0.00014 -0.00009 0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00020 -0.00002 0.00000 0.00014 -0.00011 0.00017 -0.00007 0.00014 -0.00021 0.00004 -0.00004 0.00009 0.00003 0.00005 -0.00023 0.00033 -0.00026 -0.00004 0.00024 -0.00004 -0.00014 -0.00003 0.00000 0.00013 -0.00002 -0.00006 0.00001 -0.00007 0.00000 0.00003 0.00002 -0.00005 0.00025 -0.00010 -0.00019 -0.00010 0.00023 -0.00012 -0.00002 -0.00002 0.00006 -0.00002 -0.00002 0.00002 -0.00007 0.00006 0.00006 -0.00007 0.00000 0.00002 -0.00008 0.00000 0.00009 -0.00003 -0.00001 0.00005 -0.00004 -0.00009 0.00003 0.00003 -0.00004 0.00010 0.00002 0.00004 -0.00001 0.00005 -0.00001 -0.00009 0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00005 0.00068 0.00024 0.00032 0.00023 -0.00020 0.00013 0.00053 0.00057 0.00048 -0.00012 -0.00032 -0.00060 0.00009 -0.00011 -0.00039 0.00019 0.00001 -0.00005 -0.00023 0.00043 0.00045 0.00072 0.00021 0.00022 0.00049 0.00019 0.00020 0.00047 -0.00102 -0.00106 -0.00094 -0.00087 -0.00091 -0.00079 -0.00071 -0.00076 -0.00063 -0.00020 -0.00010 -0.00016 -0.00018 -0.00008 -0.00014 -0.00030 -0.00021 -0.00027 -0.00038 0.00025 -0.00037 0.00026 -0.00030 0.00033 -0.00101 -0.00067 -0.00137 -0.00103 -0.00111 -0.00078 -0.00040 -0.00035 -0.00041 -0.00058 -0.00053 -0.00059 -0.00049 -0.00044 -0.00049 -0.00079 -0.00088 -0.00078 -0.00078 -0.00087 -0.00076 -0.00090 -0.00099 -0.00088 -0.00007 0.00012 -0.00014 0.00005 -0.00011 0.00008 -0.00016 -0.00006 -0.00015 -0.00023 -0.00013 -0.00023 -0.00021 -0.00011 -0.00020 -0.00011 -0.00007 -0.00012 -0.00023 -0.00018 -0.00024 -0.00010 -0.00006 -0.00011 2.62620 2.83319 2.61789 2.83658 2.37752 2.35558 2.36498 2.77557 2.62982 1.93035 3.00183 2.93723 2.93459 2.09383 2.92786 2.93239 2.92984 2.92843 2.10157 2.89473 2.08070 2.09104 2.08708 2.08850 2.09207 2.08984 2.08823 2.08328 2.87993 2.08786 2.08705 2.87995 2.08766 2.08827 2.08841 2.08533 2.08448 2.08866 2.08437 2.08488 2.03222 2.02601 2.01161 2.11911 2.14195 2.04746 1.80098 1.83175 1.99268 1.87655 1.90506 1.79038 1.89324 1.96170 1.96880 1.95780 1.89085 1.91269 1.97632 1.88683 1.90924 1.87831 1.89782 1.84954 1.97858 1.94725 1.92167 1.88240 1.88241 2.18490 2.23706 1.86116 2.16699 1.89864 2.21593 2.16364 1.93647 2.18259 1.96402 1.92312 1.93000 1.88016 1.88609 1.87758 1.91654 1.93028 1.96472 1.88930 1.88117 1.87953 1.86465 1.88663 1.87791 1.96965 1.96736 1.89374 1.86313 1.88209 1.88590 1.96886 1.97122 1.88893 1.91321 1.93969 1.93512 1.88878 1.89062 1.89514 1.91349 1.93675 1.93954 1.89203 1.89024 1.89052 -0.05647 -3.14044 3.13145 1.00706 -1.03487 0.00928 3.11881 3.13439 1.01431 -1.02380 0.30559 2.39221 -1.80065 -2.98724 -0.90061 1.18971 3.08133 -0.04924 0.09317 -3.03740 -2.62778 1.62227 -0.51885 -0.42054 -2.45368 1.68839 1.57419 -0.45895 -2.60007 3.06691 -1.07943 1.02443 0.95718 3.09403 -1.08530 -1.15903 0.97782 3.08167 0.40695 2.51652 -1.63740 2.64867 -1.52494 0.60433 -1.53415 0.57542 2.70469 1.00361 -2.07830 2.97460 -0.10731 -1.13046 2.07081 0.67188 -2.50219 -1.33497 1.77415 2.76358 -0.41049 -1.03757 -3.13624 1.07350 3.06932 0.97064 -1.10280 1.01026 -1.08841 3.12133 -3.06981 -0.98584 1.11752 -0.93104 1.15293 -3.02690 1.11577 -3.08345 -0.98009 2.91364 -0.23941 0.76764 -2.38541 -1.28216 1.84798 3.12838 -1.06772 1.04186 -1.08371 1.00338 3.11296 1.06927 -3.12682 -1.01725 -3.12807 -1.03861 1.06613 -1.06396 1.02550 3.13024 1.08499 -3.10873 -1.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.005016 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.225857e-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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 16 13 17 11 12 13 8 11 24 8 9 10 20 12 13 14 15 21 11 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.3897 1.4992 1.3853 1.501 1.2581 1.2465 1.2515 1.4687 1.3917 1.0215 1.5885 1.5542 1.5529 1.108 1.5493 1.5517 1.5505 1.5496 1.1121 1.5318 1.1011 1.1065 1.1044 1.1052 1.1071 1.1059 1.105 1.1024 1.524 1.1049 1.1044 1.524 1.1048 1.1051 1.1051 1.1035 1.1031 1.1053 1.103 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 8 8 11 8 8 8 9 9 10 6 6 6 7 7 12 7 7 7 14 14 15 7 7 7 11 11 22 3 3 6 1 1 4 2 2 5 9 9 9 25 25 26 9 9 9 28 28 29 1 1 1 18 18 31 2 2 2 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 11 24 24 9 10 20 10 20 20 7 12 13 12 13 13 14 15 21 15 21 21 11 22 23 22 23 23 6 10 10 4 8 8 5 8 8 25 26 27 26 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.449 116.083 115.257 121.4082 122.731 117.3013 103.1925 104.9436 114.1843 107.5164 109.1544 102.5758 108.4728 112.3944 112.8171 112.1543 108.3529 109.5912 113.221 108.1096 109.3994 107.6211 108.7367 105.9633 113.3651 111.5728 110.1027 107.8577 107.8539 125.1839 128.173 106.6395 124.1447 108.79 126.9739 123.9732 110.9384 125.06 112.5315 110.1875 110.5775 107.7263 108.0663 107.5759 109.8137 110.5934 112.5668 108.2529 107.7831 107.6884 106.8411 108.0958 107.5911 112.8543 112.7221 108.501 106.7521 107.8408 108.052 112.8055 112.9449 108.2222 109.6177 111.1336 110.8749 108.2163 108.3253 108.5884 109.634 110.9649 111.1299 108.4052 108.3011 108.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 12 12 12 17 17 13 13 13 11 11 11 24 24 24 8 8 24 24 9 9 9 10 10 10 20 20 20 8 8 8 10 10 10 20 20 20 8 8 8 9 9 9 20 20 20 6 6 7 7 13 13 6 6 7 7 12 12 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 21 7 7 22 22 23 23 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 12 16 16 16 13 13 17 17 17 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 8 18 31 32 5 8 19 33 34 7 12 13 7 12 13 3 10 3 10 6 12 13 6 12 13 6 12 13 14 15 21 14 15 21 14 15 21 11 22 23 11 22 23 11 22 23 1 4 1 4 1 4 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 6 3 6 3 6 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -3.2383 -179.9724 179.4053 57.6817 -59.3068 0.5431 178.6874 179.5568 58.0829 -58.6868 17.5155 137.0819 -103.1357 -171.1616 -51.5952 68.1872 176.5362 -2.8217 5.3407 -174.0172 -150.5857 92.9233 -29.7691 -24.1072 -140.5982 96.7094 90.1836 -26.3075 -148.9999 175.7797 -61.7856 58.7492 54.8926 177.3273 -62.1379 -66.3666 56.0681 176.6029 23.3277 144.1917 -93.8066 151.7681 -87.3679 34.6337 -87.8832 32.9808 154.9825 57.5243 -119.0923 170.4535 -6.1631 -64.7537 118.6298 38.5535 -143.3266 -76.4097 101.7102 158.4055 -23.4746 -59.4252 -179.6731 61.5305 175.8923 55.6444 -63.152 57.9119 -62.336 178.8676 -175.8416 -56.4336 64.0736 -53.3003 66.1077 -173.3851 63.9803 -176.6117 -56.1045 166.9438 -13.7238 43.9908 -136.6768 -73.4559 105.8766 179.2519 -61.1723 59.7032 -62.0788 57.4971 178.3725 61.2765 -179.1477 -58.2723 -179.2189 -59.504 61.0916 -60.9474 58.7675 179.3631 62.1709 -178.1141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14279999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,9,7,11,12,13,8,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:40OOO1O1O1NCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s10;s1s4s8;s2s5s8;s9;s9;s1;s2;s16;s17;s7;s9;s10;s10;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.489534 0.000000 4.321364 3.703906 0.000000 2.310019 4.176825 5.735284 0.000000 4.178526 2.310173 5.470689 2.698817 0.000000 2.474493 2.479099 2.341656 3.448443 3.451736 0.000000 3.062414 3.087671 3.560903 3.374260 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3.861659 4.446580 4.292779 5.064760 3.732717 4.810049 4.129375 3.876341 0.000000 6.597419 4.761505 5.041670 5.453468 5.494824 4.838105 2.808760 4.297878 2.221708 2.673811 4.202259 5.370930 4.760374 1.104429 3.513356 7.826707 5.696049 9.024500 6.087875 3.201026 2.520495 2.504877 2.487728 5.853451 0.000000 6.926213 5.329532 6.538492 5.507349 5.400839 5.807551 3.503550 4.855375 2.192718 4.039670 5.524627 5.642929 5.053960 1.105190 2.736218 7.999854 6.029358 9.287076 6.683358 3.793056 2.514879 4.076727 3.890706 6.795377 1.784513 0.000000 6.271069 5.523640 5.753148 4.581639 5.586523 5.110196 2.797580 4.322543 2.199115 3.363801 4.775679 4.905125 5.060051 1.107077 2.804605 7.250632 6.582265 8.619277 7.289042 2.600347 3.094433 3.110231 3.693327 6.105661 1.789898 1.784938 0.000000 5.708770 4.962593 7.155389 4.278028 3.979084 5.624207 3.539043 4.263983 2.187742 4.788544 5.936341 4.540746 4.178672 2.711767 1.105896 6.530618 5.531232 7.822740 6.655393 3.767669 2.537051 5.219317 4.854721 6.444247 3.731331 2.449966 3.078476 0.000000 4.726388 5.096810 6.459279 2.817239 4.062360 4.841161 2.825701 3.547711 2.197083 4.271171 5.245219 3.423397 4.065992 2.828796 1.105043 5.400668 6.048039 6.833494 7.216789 2.555280 3.102239 4.584013 4.743045 5.632903 3.858319 3.148383 2.652688 1.791552 0.000000 4.020183 3.941590 6.377837 2.935460 2.459191 4.444583 2.913749 2.980586 2.219917 4.369961 5.121014 2.998345 2.826064 3.510206 1.102445 4.833050 4.635546 6.066985 5.966606 3.203116 2.525551 5.054069 4.605145 5.101256 4.393349 3.737246 3.846475 1.784127 1.782362 0.000000 2.120710 6.059818 6.330741 2.690486 4.970267 4.379654 5.175276 4.121678 6.169600 6.129536 5.574902 2.704103 4.930394 7.359543 5.822804 1.104857 7.148293 2.202516 8.322872 4.792740 6.706212 6.677081 6.972961 4.104720 7.902944 8.149392 7.177901 6.833272 5.471759 5.260760 0.000000 2.113839 5.680663 7.086667 2.744196 4.010917 4.830514 5.261867 4.119609 5.873244 6.461597 6.140297 2.707651 4.413145 7.225122 5.220161 1.104433 6.494324 2.200563 7.850200 5.096302 6.257543 7.175101 7.119951 4.658150 7.905419 7.829101 7.202862 6.088887 5.047122 4.407767 1.793013 0.000000 4.804776 2.118846 5.929741 6.062699 2.698785 4.509806 5.115427 4.136172 5.200163 5.399348 5.202406 4.989595 2.695522 6.532984 5.609804 5.995746 1.104751 6.148939 2.201862 6.078280 4.413025 6.490122 5.005629 4.527386 6.637968 6.890853 7.361384 6.076181 6.494091 4.946049 6.888495 6.113565 0.000000 5.456768 2.121827 6.110453 6.040188 2.703145 4.817508 4.574070 4.128048 4.174775 4.915635 5.234110 5.176863 2.703338 5.327486 4.642145 6.720922 1.105073 7.223387 2.203824 5.610676 3.188600 5.925199 4.326862 5.197533 5.447726 5.482391 6.280871 4.867307 5.671329 4.195313 7.511239 6.683821 1.790300 0.000000 3.399398 7.037531 7.907680 4.907291 5.804591 5.945055 7.161143 5.790646 8.045435 8.042028 7.277715 4.584647 6.050202 9.418429 7.628783 2.162111 7.754502 1.105147 8.918867 7.035293 8.328390 8.764723 8.709251 5.345790 9.947042 10.126739 9.412667 8.543879 7.493828 6.808653 2.555232 2.547944 7.143577 8.210428 0.000000 2.691789 6.009596 6.393562 4.667928 5.348842 4.660749 6.330111 4.885874 7.432366 6.923790 5.930165 4.005685 5.252339 8.777275 7.364183 2.180101 6.845333 1.103507 7.816338 6.313291 7.648181 7.655184 7.569274 3.889960 9.128270 9.595365 8.839588 8.368167 7.327893 6.641342 2.548864 3.115957 6.313263 7.486012 1.789286 0.000000 2.675449 5.612458 7.129647 4.691199 4.459140 5.073284 6.388491 4.870969 7.175986 7.205896 6.451050 3.997490 4.756261 8.652730 6.887214 2.176503 6.145345 1.103052 7.296790 6.535513 7.244922 8.080260 7.690712 4.456841 9.117463 9.312995 8.848628 7.762199 7.007400 5.978389 3.114628 2.547203 5.444065 6.642153 1.790148 1.791780 0.000000 7.056618 3.400204 6.495966 8.086815 4.893356 5.923043 6.336146 5.821468 6.240772 6.105032 6.063769 7.038872 4.578002 7.175864 7.027502 8.376913 2.162452 8.545788 1.105286 7.427030 5.229132 7.055539 5.309686 6.076094 6.951776 7.401097 8.173067 7.289684 8.020394 6.663330 9.176080 8.566214 2.547595 2.557608 9.577765 8.554930 7.883689 0.000000 6.108796 2.674439 4.954333 7.324998 4.665943 4.628534 5.566345 4.914025 5.903346 5.103875 4.707733 6.183065 3.986688 6.878949 6.867782 7.488343 2.177623 7.604281 1.102998 6.600185 5.076174 6.051096 4.452151 4.659584 6.564156 7.361766 7.752599 7.375800 7.717992 6.535040 8.181985 7.887142 2.553020 3.116332 8.680966 7.422110 7.081565 1.791119 0.000000 6.646267 2.690295 5.189976 7.321307 4.675931 4.947084 5.092106 4.923699 5.039525 4.610718 4.763762 6.349747 4.004106 5.763165 6.115673 8.091971 2.179898 8.505845 1.103263 6.191084 4.071475 5.462575 3.694542 5.329360 5.375607 6.077723 6.752621 6.427238 7.053781 5.997751 8.725930 8.347019 3.116743 2.550319 9.586845 8.452365 8.046045 1.790159 1.788532 0.000000 0.3899791 0.2888322 0.2591896 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 11124 LenP2D= 35448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.49D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -937.130106560759 -937.278641613155 -0.148535052396 -937.354874217529 -0.076232604374 -936.692537574985 0.662336642544 -937.634326891297 -0.941789316312 -937.667642622744 -0.033315731447 -937.673467037057 -0.005824414312 -937.674104446621 -0.000637409564 -937.674130255793 -0.000025809172 -937.674134982708 -0.000004726915 -937.674110282406 0.000024700301 -937.674110095353 0.000000187054 -937.674110580936 -0.000000485584 -937.674111040755 -0.000000459819 -937.674111074571 -0.000000033816 -937.674111075927 -0.000000001356 -937.674111076294 -0.000000000367 -937.674111076283 0.000000000012 -937.674111076310 -0.000000000027 -937.674111076 19 9.348302105679e+02 -5.471929264565e+03 1.959697114887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 4160749568 MDV= 3795296313 LenX= 3795296313 LenY= 3795242048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70853055e-01 3.57746989e-01 -1.31111348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 7 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 -0.002361941 -0.008070918 0.014622793 -0.000236123 -0.006840068 0.013044627 -0.005693706 -0.050001712 0.027270121 0.021818434 0.016106306 -0.030226111 -0.015657721 0.016478860 -0.034563471 -0.004875645 -0.017474759 0.033410949 -0.014145550 0.015289256 0.018057955 0.007355475 -0.031560215 0.003511754 0.004990670 0.010921726 -0.003851147 0.009854074 0.003816491 0.000817259 0.003357027 0.022262506 -0.023417190 -0.016163260 0.009177334 0.000852073 0.013812808 0.009501045 0.006348629 -0.002622389 0.000758073 0.003848418 -0.002108874 0.009771571 -0.003892050 0.031022456 -0.000754695 -0.007903760 -0.028878497 -0.002192916 -0.013975080 -0.004831406 -0.003894581 0.007313879 0.003439148 -0.003848544 0.008128825 0.005433032 -0.000400252 -0.002121770 -0.007572543 -0.004573355 -0.003821809 -0.001969566 -0.000283876 0.004960869 -0.005670659 0.001600376 0.000260496 0.000589223 -0.001728918 -0.000188319 -0.003249282 -0.003334194 0.005519174 -0.001527421 0.005677670 -0.001662615 0.006651536 0.001033145 0.003477549 -0.001598873 0.006865049 0.001120883 0.007116553 -0.000005725 0.001806810 0.001680430 -0.005455396 -0.006745177 0.000724020 0.006956818 -0.004587433 -0.000954114 0.001636600 -0.007977462 0.002666325 0.001642140 -0.007414641 -0.000101471 0.007138825 -0.004730243 0.005599139 0.000647002 -0.002974708 0.001742140 0.002746402 0.005566381 -0.000445744 -0.006397004 -0.000557846 -0.004988797 0.000498819 -0.004121374 0.000916354 -0.006259493 -0.000324998 -0.003115260 0.002550605 0.005117761 0.050001712 0.011485137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.714361602157 -937.714522042353 -0.000160440196 -937.714515551392 0.000006490961 -937.714523771627 -0.000008220235 -937.714490800452 0.000032971175 -937.714490936791 -0.000000136339 -937.714491097218 -0.000000160428 -937.714491386305 -0.000000289087 -937.714491424371 -0.000000038066 -937.714491426636 -0.000000002265 -937.714491426961 -0.000000000326 -937.714491427015 -0.000000000054 -937.714491427003 0.000000000012 -937.714491427 13 9.332945636931e+02 -5.388513488117e+03 1.919007246190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 4160749568 MDV= 3795296313 LenX= 3795296313 LenY= 3795242048 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= 27028 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 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 -18.821204 -18.819990 -18.777887 -18.776233 -18.733804 -14.032170 -10.044189 -10.042877 -10.001204 -9.990522 -9.969352 -9.967311 -9.927231 -9.911703 -9.907363 -9.904334 -9.904255 -9.885981 -9.872626 -1.027905 -1.020724 -0.948157 -0.947607 -0.945579 -0.872268 -0.750090 -0.727265 -0.716738 -0.688195 -0.686976 -0.612155 -0.606675 -0.594496 -0.567986 -0.544103 -0.537708 -0.521902 -0.502586 -0.492541 -0.472044 -0.451750 -0.442461 -0.429243 -0.417143 -0.412274 -0.406912 -0.401212 -0.386803 -0.383490 -0.375674 -0.371846 -0.365946 -0.362627 -0.359046 -0.355269 -0.349553 -0.345331 -0.334654 -0.329374 -0.328283 -0.322508 -0.318386 -0.314558 -0.305447 -0.295007 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221 222 223 224 225 226 227 228 229 230 231 232 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 -18.82120 -18.81999 -18.77789 -18.77623 -18.73380 -14.03217 -10.04419 -10.04288 -10.00120 -9.99052 -9.96935 -9.96731 -9.92723 -9.91170 -9.90736 -9.90433 -9.90425 -9.88598 -9.87263 -1.02791 -1.02072 -0.94816 -0.94761 -0.94558 -0.87227 -0.75009 -0.72726 -0.71674 -0.68820 -0.68698 -0.61216 -0.60668 -0.59450 -0.56799 -0.54410 -0.53771 -0.52190 -0.50259 -0.49254 -0.47204 -0.45175 -0.44246 -0.42924 -0.41714 -0.41227 -0.40691 -0.40121 -0.38680 -0.38349 -0.37567 -0.37185 -0.36595 -0.36263 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85926 0.94947 0.90462 1.07613 1.14646 1.19380 0.27606 0.34261 0.39587 1.13241 0.85922 0.95126 0.90595 1.03774 1.20804 1.16741 0.21586 0.40697 0.36982 1.13252 0.85919 0.97505 0.84908 1.11975 1.15048 1.10831 0.39824 0.31837 0.32502 1.13254 0.85912 0.97671 0.86460 1.20691 1.09831 1.07035 0.34512 0.28039 0.38140 1.13253 0.85911 0.97595 0.86129 1.24043 1.05429 1.08108 0.41945 0.36931 0.23141 1.15918 0.83106 0.82336 0.73708 1.12594 0.98247 0.99994 0.38447 0.18698 0.16916 1.17436 0.81398 0.72340 0.60583 0.90705 0.86026 0.83669 0.10589 0.05905 0.05666 1.17436 0.81365 0.72261 0.66220 0.87076 0.83873 0.85682 0.05162 -0.03160 -0.05668 1.17435 0.81411 0.72432 0.56959 0.87936 0.85781 0.86827 0.10253 0.03875 0.04007 1.17422 0.81416 0.72370 0.66418 0.91492 0.86021 0.91870 0.19119 0.11821 0.20813 1.17460 0.81404 0.79296 0.23422 0.76199 0.89516 0.80901 0.16729 0.13739 0.08642 1.17462 0.81380 0.80156 0.24026 0.89467 0.79848 0.74286 0.06991 0.08005 0.14873 1.17463 0.81374 0.80442 0.25806 0.80325 0.74139 0.89019 0.08075 0.15804 0.05636 1.17426 0.81428 0.72356 0.71144 0.91378 0.89548 0.89406 0.23317 0.18882 0.17882 1.17423 0.81430 0.72184 0.71478 0.90543 0.90337 0.90314 0.17314 0.20753 0.19885 1.17445 0.81420 0.75169 0.60508 0.69354 0.94645 0.93276 0.05842 0.09101 0.15098 1.17445 0.81419 0.75129 0.60598 0.81599 0.96102 0.79499 0.06301 0.15669 0.08939 1.17421 0.81437 0.72600 0.68420 0.92857 0.87104 0.92333 0.21225 0.13219 0.20757 1.17421 0.81437 0.72611 0.68462 0.88462 0.91865 0.91983 0.15161 0.20141 0.19307 0.51185 0.21018 0.51705 0.28021 0.51013 0.23281 0.50697 0.24025 0.48561 0.18264 0.51445 0.25323 0.51074 0.27136 0.50976 0.27622 0.51130 0.28759 0.50876 0.26745 0.51130 0.23412 0.51262 0.25662 0.51242 0.25027 0.51262 0.25377 0.51276 0.25750 0.50672 0.27658 0.50872 0.26325 0.50813 0.25560 0.50671 0.27868 0.50785 0.25437 0.50848 0.26166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N 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 -0.276671 -0.254698 -0.236010 -0.215456 -0.224863 -0.399642 -0.143158 0.097520 -0.069150 -0.587651 0.126906 0.235060 0.219186 -0.727669 -0.716606 -0.218592 -0.226980 -0.673718 -0.668497 0.277970 0.202734 0.257065 0.252778 0.331750 0.232321 0.217900 0.214026 0.201108 0.223793 0.254585 0.230764 0.237307 0.233611 0.229735 0.216703 0.228023 0.236271 0.214610 0.237785 0.229852 0.00000 -1.92795872e-01 -4.89471325e-02 -1.32657020e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4900 -0.1244 -3.3718 3.4095 -96.0545 -115.5921 -127.9917 -8.8794 1.8789 16.0689 17.1583 -2.3793 -14.7790 -8.8794 1.8789 16.0689 -16.6381 -32.0676 -148.4349 -14.7817 -49.5999 -69.7347 -0.5034 27.1136 -56.2172 -11.1344 -2749.5138 -2100.6276 -2055.7980 58.4315 161.9734 101.6148 -172.7496 257.0815 -25.7547 -846.5406 -757.1441 -729.5085 -30.6134 99.2560 21.8243 0 -937.7144914 3.646E-9 2.27E-5 12.7567684,-1.7689562,-10.9878122,-6.601617,1.396909,11.946869 C01 [X(C13H21N1O5)] -0.1927959 -0.0489471 -1.3265702 @ -0.000037604 -0.000059988 -0.000000452 0.000002802 -0.000024565 -0.000014380 0.000024132 -0.000009948 -0.000001000 -0.000012838 0.000037305 0.000036810 -0.000019009 -0.000008750 0.000002656 0.000017636 -0.000036135 0.000012507 0.000075885 -0.000031880 -0.000019662 -0.000027259 0.000030118 0.000073065 -0.000027943 0.000056799 0.000003354 0.000023665 0.000029808 0.000033777 -0.000042689 -0.000049837 -0.000005205 0.000048408 0.000029499 -0.000088806 0.000016058 0.000004848 -0.000016835 0.000021435 -0.000012966 -0.000017751 -0.000018161 0.000020922 -0.000004233 -0.000007070 0.000059694 0.000004233 -0.000020951 0.000015144 -0.000040240 0.000022325 -0.000013264 -0.000013806 -0.000016234 -0.000007524 -0.000006820 -0.000005829 -0.000001683 0.000009588 -0.000005286 -0.000008886 0.000011187 0.000006108 -0.000011336 -0.000005201 -0.000000033 -0.000010929 -0.000005959 0.000001642 -0.000019644 0.000008642 -0.000001963 -0.000011987 0.000012518 -0.000001490 -0.000004753 0.000012277 -0.000000416 -0.000007914 0.000015443 -0.000006187 0.000001551 0.000018740 0.000000762 0.000011562 -0.000002002 0.000007344 0.000014023 0.000019618 0.000001382 -0.000000382 -0.000008352 0.000006672 0.000001282 -0.000004355 0.000001878 -0.000001382 0.000005992 -0.000006671 0.000001433 0.000003920 -0.000007555 0.000011264 -0.000015992 -0.000006604 0.000000093 -0.000017263 -0.000010616 0.000004300 -0.000011147 0.000003308 0.000003854 0.000004861 -0.000001006 -0.000001675 0.000000305 0.000001971 0.000001929 0.000009961 250.14279999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,9,7,11,12,13,8,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:40OOO1O1O1NCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s10;s1s4s8;s2s5s8;s9;s9;s1;s2;s16;s17;s7;s9;s10;s10;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000098137 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,9,7,11,12,13,8,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:40OOO1O1O1NCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s10;s1s4s8;s2s5s8;s9;s9;s1;s2;s16;s17;s7;s9;s10;s10;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2827.inp" -scrdir="/scratch/" chk=000098137-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 000098137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 14 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 15.9949146 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 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 2 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 (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| 0.000393 0.000081 0.110748 0.027395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.945494e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.4971758477 232 540 232 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,9,7,11,12,13,8,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:40OOO1O1O1NCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s10;s1s4s8;s2s5s8;s9;s9;s1;s2;s16;s17;s7;s9;s10;s10;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.978404 0.000000 5.043399 4.101310 0.000000 2.330150 4.762244 5.484076 0.000000 3.072075 2.328742 5.723785 3.646175 0.000000 2.786793 2.750053 2.353167 3.453020 3.624175 0.000000 3.808076 3.153420 3.684115 2.955294 3.472818 2.386717 0.000000 2.391353 2.421397 3.615812 2.505471 2.490988 1.468712 1.588506 0.000000 4.772978 3.496890 5.013893 3.666310 3.465019 3.779143 1.554229 2.683990 0.000000 4.705519 3.280615 2.512278 4.279031 4.479845 2.346060 1.552897 2.461869 2.608574 0.000000 4.148438 3.222594 1.258141 4.388635 4.611598 1.391662 2.462990 2.416207 3.830837 1.531804 0.000000 1.389667 3.714653 4.692168 1.246531 2.838528 2.449394 2.613913 1.549323 3.545529 3.759342 3.601722 0.000000 2.902550 1.385318 4.491397 3.512421 1.251512 2.510238 2.605774 1.551677 2.976413 3.354098 3.391902 2.514364 0.000000 6.154559 4.757534 5.517717 4.774641 5.001305 4.846239 2.536838 4.011709 1.550452 3.017612 4.505462 4.855858 4.461393 0.000000 4.688393 4.306121 6.251863 3.239327 3.335398 4.611165 2.591580 3.239453 1.549649 3.989128 5.011453 3.467473 3.382733 2.530099 0.000000 1.499233 5.422797 6.335790 2.775329 4.165637 4.190048 5.061277 3.798202 5.937347 6.062254 5.512420 2.456583 4.281960 7.273831 5.558998 0.000000 5.035030 1.500988 5.407167 5.958869 2.762115 4.209665 4.502550 3.818756 4.480418 4.645013 4.655057 4.937454 2.449599 5.686658 5.110105 6.361920 0.000000 2.427764 5.965329 6.900275 4.260214 4.886664 4.906420 6.231298 4.796062 7.157181 7.047867 6.255927 3.722516 5.029789 8.554332 6.875906 1.523962 6.720084 0.000000 6.208997 2.427794 5.414960 7.182855 4.248926 4.860664 5.330791 4.831472 5.380850 5.035771 4.958922 6.123861 3.715940 6.336946 6.278576 7.594615 1.523994 7.853912 0.000000 3.871500 4.175626 4.055402 2.480793 4.171888 2.832741 1.108014 2.158422 2.163321 2.183646 2.935231 2.563268 3.449255 2.794488 2.776364 4.901270 5.547411 6.204053 6.415979 0.000000 5.046460 2.853756 5.104711 4.390195 3.133777 3.932118 2.174157 2.910458 1.112110 2.855913 3.975928 4.012697 2.656653 2.164402 2.178386 6.315206 3.592099 7.383362 4.434927 3.074361 0.000000 5.506615 4.372158 2.792896 4.781706 5.495401 3.191144 2.231608 3.388443 3.130128 1.101075 2.172140 4.481675 4.414683 3.021034 4.486245 6.764328 5.703436 7.817333 5.998490 2.424760 3.566297 0.000000 5.341817 2.956292 2.917173 5.090612 4.521895 2.967612 2.213474 3.009166 2.722110 1.106521 2.147173 4.474336 3.409934 3.045124 4.230686 6.772662 4.104421 7.673655 4.279988 3.082869 2.557408 1.784329 0.000000 2.554044 3.135867 2.675700 3.845555 3.914560 1.021491 3.367937 2.182714 4.719435 3.328334 2.125427 2.745469 2.933992 5.852684 5.419089 3.861659 4.446580 4.292779 5.064760 3.732717 4.810050 4.129374 3.876340 0.000000 6.597419 4.761505 5.041669 5.453468 5.494824 4.838105 2.808760 4.297878 2.221709 2.673811 4.202258 5.370929 4.760374 1.104429 3.513356 7.826707 5.696048 9.024500 6.087875 3.201026 2.520495 2.504877 2.487728 5.853450 0.000000 6.926213 5.329532 6.538492 5.507349 5.400840 5.807552 3.503550 4.855376 2.192719 4.039670 5.524626 5.642929 5.053960 1.105191 2.736218 7.999855 6.029358 9.287076 6.683359 3.793057 2.514879 4.076727 3.890706 6.795378 1.784513 0.000000 6.271068 5.523639 5.753148 4.581638 5.586522 5.110196 2.797580 4.322542 2.199115 3.363801 4.775678 4.905124 5.060051 1.107076 2.804604 7.250631 6.582265 8.619276 7.289043 2.600347 3.094433 3.110231 3.693327 6.105660 1.789898 1.784938 0.000000 5.708770 4.962592 7.155388 4.278027 3.979085 5.624206 3.539042 4.263982 2.187742 4.788544 5.936340 4.540745 4.178672 2.711767 1.105895 6.530617 5.531232 7.822739 6.655393 3.767669 2.537050 5.219317 4.854721 6.444246 3.731331 2.449967 3.078475 0.000000 4.726388 5.096810 6.459279 2.817239 4.062360 4.841161 2.825701 3.547710 2.197082 4.271171 5.245218 3.423396 4.065992 2.828795 1.105043 5.400668 6.048039 6.833494 7.216789 2.555281 3.102239 4.584013 4.743045 5.632903 3.858319 3.148383 2.652687 1.791551 0.000000 4.020183 3.941590 6.377836 2.935460 2.459191 4.444583 2.913748 2.980585 2.219916 4.369961 5.121013 2.998345 2.826064 3.510206 1.102445 4.833049 4.635545 6.066985 5.966606 3.203117 2.525551 5.054069 4.605145 5.101256 4.393348 3.737246 3.846474 1.784126 1.782362 0.000000 2.120710 6.059818 6.330742 2.690486 4.970267 4.379655 5.175276 4.121678 6.169600 6.129536 5.574902 2.704103 4.930394 7.359543 5.822805 1.104857 7.148294 2.202516 8.322873 4.792740 6.706213 6.677080 6.972962 4.104720 7.902944 8.149392 7.177901 6.833272 5.471760 5.260761 0.000000 2.113839 5.680663 7.086667 2.744196 4.010917 4.830514 5.261867 4.119609 5.873243 6.461597 6.140297 2.707651 4.413144 7.225123 5.220162 1.104433 6.494324 2.200563 7.850200 5.096303 6.257544 7.175100 7.119951 4.658150 7.905418 7.829102 7.202861 6.088887 5.047122 4.407768 1.793014 0.000000 4.804777 2.118847 5.929741 6.062699 2.698785 4.509806 5.115427 4.136172 5.200163 5.399348 5.202407 4.989595 2.695522 6.532985 5.609804 5.995746 1.104751 6.148939 2.201863 6.078280 4.413025 6.490122 5.005630 4.527386 6.637968 6.890853 7.361383 6.076180 6.494090 4.946049 6.888496 6.113565 0.000000 5.456769 2.121828 6.110453 6.040188 2.703145 4.817508 4.574071 4.128048 4.174776 4.915636 5.234110 5.176863 2.703338 5.327488 4.642145 6.720921 1.105073 7.223387 2.203824 5.610676 3.188600 5.925199 4.326863 5.197533 5.447726 5.482392 6.280871 4.867308 5.671329 4.195313 7.511240 6.683821 1.790300 0.000000 3.399397 7.037530 7.907680 4.907291 5.804591 5.945055 7.161143 5.790646 8.045435 8.042027 7.277715 4.584647 6.050201 9.418429 7.628783 2.162111 7.754501 1.105147 8.918867 7.035293 8.328390 8.764722 8.709251 5.345790 9.947041 10.126739 9.412666 8.543879 7.493828 6.808653 2.555231 2.547944 7.143577 8.210428 0.000000 2.691789 6.009596 6.393562 4.667928 5.348842 4.660749 6.330112 4.885874 7.432366 6.923790 5.930166 4.005685 5.252339 8.777275 7.364183 2.180101 6.845333 1.103506 7.816339 6.313291 7.648182 7.655184 7.569275 3.889961 9.128270 9.595366 8.839587 8.368166 7.327893 6.641342 2.548864 3.115957 6.313263 7.486012 1.789285 0.000000 2.675449 5.612458 7.129648 4.691199 4.459140 5.073284 6.388491 4.870969 7.175986 7.205896 6.451050 3.997490 4.756260 8.652730 6.887214 2.176504 6.145345 1.103052 7.296791 6.535513 7.244922 8.080260 7.690712 4.456842 9.117463 9.312996 8.848627 7.762199 7.007401 5.978389 3.114629 2.547204 5.444065 6.642153 1.790148 1.791780 0.000000 7.056619 3.400205 6.495966 8.086815 4.893355 5.923042 6.336146 5.821468 6.240772 6.105032 6.063769 7.038872 4.578003 7.175864 7.027502 8.376913 2.162452 8.545788 1.105286 7.427030 5.229132 7.055539 5.309686 6.076093 6.951775 7.401097 8.173067 7.289684 8.020394 6.663329 9.176080 8.566214 2.547595 2.557608 9.577765 8.554930 7.883689 0.000000 6.108796 2.674439 4.954333 7.324998 4.665942 4.628533 5.566345 4.914025 5.903345 5.103875 4.707733 6.183065 3.986688 6.878949 6.867782 7.488342 2.177623 7.604281 1.102998 6.600185 5.076174 6.051096 4.452150 4.659584 6.564155 7.361765 7.752598 7.375799 7.717992 6.535039 8.181985 7.887142 2.553020 3.116331 8.680966 7.422111 7.081565 1.791118 0.000000 6.646268 2.690295 5.189976 7.321307 4.675931 4.947083 5.092106 4.923699 5.039526 4.610718 4.763762 6.349748 4.004107 5.763165 6.115674 8.091972 2.179899 8.505845 1.103263 6.191084 4.071476 5.462575 3.694542 5.329360 5.375606 6.077723 6.752620 6.427238 7.053781 5.997751 8.725930 8.347020 3.116744 2.550319 9.586845 8.452366 8.046046 1.790159 1.788532 0.000000 C13H21NO5 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 0 250.14279999999985 AuxInfo=1/0/N:18,19,14,15,16,17,10,9,7,11,12,13,8,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:40OOO1O1O1NCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s7;s3s6s10;s1s4s8;s2s5s8;s9;s9;s1;s2;s16;s17;s7;s9;s10;s10;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3899791 0.2888322 0.2591896 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= 12246 NPrTT= 61887 LenC2= 11124 LenP2D= 35448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.49D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -937.184313749527 -937.307762606512 -0.123448856984 -937.389018373850 -0.081255767339 -936.659816534859 0.729201838992 -937.676447841869 -1.016631307010 -937.711151934248 -0.034704092379 -937.714443931525 -0.003291997277 -937.714649544589 -0.000205613063 -937.714701988194 -0.000052443605 -937.714713592815 -0.000011604622 -937.714509415077 0.000204177739 -937.714507142609 0.000002272468 -937.714510203346 -0.000003060738 -937.714510208334 -0.000000004987 -937.714510232158 -0.000000023824 -937.714510233829 -0.000000001671 -937.714510234203 -0.000000000374 -937.714510234247 -0.000000000045 -937.714510234277 -0.000000000030 -937.714510234 19 9.332945355364e+02 -5.388512895411e+03 1.919006673793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606172. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 1.80D+02 4.13D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.19D+02 2.90D+00. 120 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.91D-01 4.10D-02. 120 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 8.66D-05 5.93D-04. 69 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 7.77D-09 5.98D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 7.72D-13 6.36D-08. 1 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.77D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 553 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.051 -2.767 156.953 10.383 7.165 153.721 260.171 5.199 261.415 38.401 21.211 280.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3529.700S 2017-06-21T16:10:39.000+02:00 -18.82119 -18.82000 -18.77789 -18.77624 -18.73381 -14.03219 -10.04420 -10.04289 -10.00122 -9.99053 -9.96935 -9.96731 -9.92723 -9.91170 -9.90737 -9.90434 -9.90426 -9.88598 -9.87261 -1.02791 -1.02073 -0.94816 -0.94761 -0.94558 -0.87228 -0.75009 -0.72727 -0.71674 -0.68820 -0.68698 -0.61215 -0.60668 -0.59450 -0.56799 -0.54411 -0.53771 -0.52191 -0.50259 -0.49255 -0.47205 -0.45175 -0.44246 -0.42925 -0.41715 -0.41228 -0.40692 -0.40122 -0.38681 -0.38349 -0.37568 -0.37185 -0.36595 -0.36263 -0.35905 -0.35526 -0.34956 -0.34534 -0.33465 -0.32937 -0.32828 -0.32251 -0.31839 -0.31456 -0.30545 -0.29501 -0.28606 -0.28346 -0.27163 -0.26867 -0.25641 -0.24594 -0.21514 -0.20050 -0.06748 -0.06590 -0.01769 0.02914 0.04339 0.06842 0.07326 0.07847 0.08500 0.09461 0.09846 0.10304 0.10948 0.11492 0.11944 0.12354 0.13517 0.14356 0.14754 0.14977 0.15254 0.15410 0.15657 0.15796 0.16313 0.17226 0.17312 0.17864 0.17996 0.18346 0.18449 0.19489 0.19596 0.20091 0.20590 0.21446 0.23391 0.23458 0.24564 0.25066 0.25632 0.26051 0.26064 0.26443 0.26808 0.27319 0.27987 0.28274 0.29049 0.29451 0.30221 0.30473 0.31276 0.31807 0.33495 0.34402 0.34979 0.35553 0.36313 0.37306 0.38632 0.39152 0.39993 0.40174 0.42243 0.43103 0.43698 0.44229 0.45396 0.46268 0.47071 0.47775 0.48829 0.49709 0.50469 0.52205 0.52685 0.53224 0.54994 0.57716 0.59613 0.60970 0.65370 0.67041 0.68579 0.72739 0.73564 0.74441 0.76058 0.77950 0.78310 0.79998 0.82290 0.83918 0.84876 0.85109 0.85887 0.86367 0.86912 0.88615 0.90147 0.93373 0.93617 0.94277 0.95351 0.95847 0.98740 0.99837 1.01274 1.03675 1.05006 1.05319 1.05883 1.06142 1.07130 1.07568 1.07760 1.08314 1.11138 1.12227 1.14058 1.14713 1.16368 1.17571 1.19444 1.21901 1.25768 1.26618 1.27086 1.28234 1.34119 1.35173 1.38297 1.50173 1.51479 1.66719 1.69686 1.74461 1.79168 1.82394 22.37592 22.45113 22.47630 22.48598 22.49506 22.55749 22.60625 22.60936 22.61880 22.65389 22.67396 22.68781 22.69847 31.50638 41.49738 41.51966 41.55898 41.56563 41.57370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N 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 -0.276604 -0.254686 -0.236012 -0.215442 -0.224719 -0.399497 -0.143297 0.097299 -0.068803 -0.587611 0.126783 0.235041 0.218995 -0.727850 -0.716558 -0.218511 -0.226931 -0.673779 -0.668530 0.278014 0.202623 0.257091 0.252768 0.331762 0.232341 0.217925 0.214076 0.201100 0.223762 0.254556 0.230740 0.237301 0.233622 0.229733 0.216709 0.228042 0.236290 0.214609 0.237795 0.229854 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 O O O O O N C C C C C C C C C C C C C -0.276604 -0.254686 -0.236012 -0.215442 -0.224719 -0.067735 0.134717 0.097299 0.133820 -0.077753 0.126783 0.235041 0.218995 -0.063508 -0.037141 0.249531 0.236424 0.007262 0.013729 0.00000 -2.76204696e-01 6.47080606e-01 -1.14185810e+00 1.73051334e+02 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