Gaussian 09 GINC-KIMIK2032 CBGUSER 000243798 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:14,19,17,18,9,10,15,16,7,8,13,5,6,11,12,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s1s3s6;s4;s1;s13;s13;s15;s16;s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25016.inp" -scrdir="/scratch/" chk=000243798.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243798 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 16 16 16 14 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 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 14 15 15 16 16 17 17 18 18 19 12 14 11 12 11 13 30 6 7 11 20 8 12 21 9 22 23 10 24 25 10 26 27 28 29 15 16 31 32 33 17 34 18 35 19 36 19 37 38 1.387 1.4511 1.2124 1.2039 1.4156 1.433 1.0234 1.5488 1.5396 1.5357 1.1232 1.5381 1.5207 1.1231 1.5333 1.1084 1.1079 1.5332 1.1102 1.1073 1.5316 1.1052 1.1128 1.106 1.1103 1.4118 1.4052 1.0939 1.0958 1.0946 1.3949 1.0863 1.3957 1.0948 1.3987 1.0897 1.3984 1.0903 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 11 13 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 2 2 4 1 1 3 4 4 15 1 1 1 31 31 32 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 13 30 30 7 11 20 11 20 20 8 12 21 12 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 4 5 5 3 6 6 15 16 16 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 117.08 126.3195 118.5326 115.1477 112.2374 108.7671 108.2956 110.7523 107.3983 109.3207 112.4127 108.9233 109.098 110.7297 108.5399 106.978 112.6713 108.7743 109.572 109.6787 109.5792 106.3657 112.0797 108.6511 109.9293 109.5437 109.9219 106.5524 111.1956 109.9097 109.1808 110.3075 109.8783 106.2408 110.7364 109.8208 109.6105 110.1415 110.3728 106.0518 122.037 125.2735 112.6894 121.1977 107.3226 131.4666 117.111 122.5755 120.3135 108.6495 110.3224 102.998 110.6655 112.0245 111.8862 119.3624 120.9187 119.719 119.2866 120.5288 120.1846 120.5912 119.5375 119.8712 120.7917 119.3244 119.884 119.6546 120.1581 120.1873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 12 12 12 13 13 30 30 11 11 30 30 7 7 7 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 7 7 20 20 5 5 5 12 12 12 21 21 21 5 5 8 8 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 16 16 4 4 15 15 13 13 34 34 13 13 35 35 15 15 36 36 16 16 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 14 14 14 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 6 31 32 33 2 5 2 5 15 16 15 16 8 12 21 8 12 21 8 12 21 9 22 23 9 22 23 9 22 23 2 4 2 4 2 4 10 24 25 10 24 25 10 24 25 1 3 1 3 1 3 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 1.4573 -179.7161 76.2558 -45.2233 -164.7909 0.2916 -179.5749 -179.8736 0.2599 179.26 -0.7531 -0.5797 179.4072 -49.1198 73.9836 -169.5694 73.7832 -163.1134 -46.6664 -167.5064 -44.403 72.044 50.5536 -71.2796 172.8266 -71.2229 166.9439 51.0501 169.469 47.6358 -68.258 -95.4631 84.3982 28.3285 -151.8101 146.4725 -33.6661 52.4017 -68.7916 174.9631 -69.683 169.1237 52.8784 173.1727 51.9794 -64.2658 66.9879 -114.3516 -168.9074 9.7531 -50.8072 127.8533 -54.7835 -177.2192 66.6176 66.5365 -55.8993 -172.0624 -177.0524 60.5118 -55.6514 -56.3146 -178.1739 65.6945 64.3631 -57.4963 -173.6279 -178.8802 59.2605 -56.8712 57.1566 178.8276 -64.4049 179.3622 -58.9668 57.8007 -63.836 57.8351 174.6026 179.9944 0.0207 0.0072 -179.9666 -179.9998 -0.0489 -0.0133 179.9377 0.0103 -179.9895 179.9843 -0.0154 0.0021 179.9882 -179.949 0.0371 -0.0214 179.9971 179.9783 -0.0031 0.0152 179.9966 -179.9709 0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10271 LenP2D= 33010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.11D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00183 0.00428 0.00455 0.00550 0.00587 0.01247 0.01345 0.01495 0.01773 0.01866 0.01925 0.01990 0.02048 0.02082 0.02102 0.02108 0.02109 0.02121 0.02130 0.02134 0.03830 0.03890 0.03995 0.04105 0.04209 0.04365 0.04567 0.04698 0.04864 0.05275 0.05435 0.05606 0.05893 0.06041 0.07312 0.08081 0.08087 0.08251 0.08374 0.08405 0.09737 0.10234 0.10538 0.12081 0.13292 0.14541 0.15342 0.15741 0.15993 0.16001 0.16002 0.16004 0.16016 0.16106 0.16194 0.17192 0.18503 0.21188 0.21882 0.21995 0.22096 0.23250 0.23410 0.23733 0.24996 0.25405 0.26427 0.27224 0.27456 0.28085 0.28412 0.28969 0.29400 0.30410 0.30765 0.31486 0.31559 0.32489 0.32578 0.32786 0.32841 0.32855 0.33014 0.33134 0.33443 0.34015 0.34192 0.34359 0.34462 0.34783 0.34872 0.35186 0.35305 0.36662 0.38330 0.40919 0.41406 0.41747 0.43846 0.44363 0.45471 0.45838 0.46871 0.47082 0.52420 0.81411 0.98946 RFO step: Lambda=-3.74819313D-08. 1 2 0.00076988 0.00000042 0.00000030 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.65845 2.80293 2.39301 2.36223 2.64469 2.69317 1.93526 2.98154 2.92954 2.91969 2.09438 2.92506 2.89235 2.09795 2.92367 2.09721 2.08966 2.92307 2.09332 2.08911 2.92030 2.09220 2.08698 2.09128 2.09154 2.68727 2.68549 2.08409 2.08430 2.07692 2.66278 2.07527 2.66815 2.06178 2.67348 2.07042 2.67128 2.07089 2.06944 2.01825 2.25527 2.01778 2.01014 1.94729 1.91902 1.86708 1.96583 1.89377 1.86616 1.95927 1.93269 1.88202 1.95587 1.90000 1.82750 1.98509 1.88261 1.90177 1.90384 1.91740 1.86938 1.96800 1.88561 1.90577 1.90550 1.92115 1.87521 1.94458 1.90476 1.89789 1.91854 1.92056 1.87606 1.94048 1.90578 1.90570 1.91872 1.92530 1.86625 2.15222 2.16628 1.96469 2.13122 1.92128 2.23001 2.04678 2.14852 2.08789 1.92455 1.92335 1.83128 1.90340 1.94013 1.94052 2.10088 2.09214 2.09017 2.08137 2.08285 2.11896 2.09901 2.08602 2.09815 2.11720 2.07424 2.09174 2.08002 2.10028 2.10288 0.00784 3.11282 1.04920 -1.05300 3.13977 0.04694 -3.09748 -3.09242 0.04634 3.12562 -0.01557 -0.01820 3.12380 -0.85703 1.34348 -2.94980 1.33712 -2.74556 -0.75565 -2.92567 -0.72516 1.26474 0.87871 -1.23540 3.02410 -1.28936 2.87973 0.85604 2.93133 0.81723 -1.20646 -1.84042 1.30403 0.34314 -2.79559 2.42179 -0.71694 0.91408 -1.19335 3.05548 -1.27379 2.90196 0.86761 2.99636 0.88893 -1.14542 1.01199 -2.16883 -3.06879 0.03357 -1.01206 2.09030 -0.93828 -3.06009 1.18145 1.16391 -0.95789 -2.99954 -3.07509 1.08629 -0.95536 -0.96597 -3.08604 1.16228 1.13005 -0.99001 -3.02488 -3.09874 1.06438 -0.97049 0.96144 3.07392 -1.15539 3.07521 -1.09549 0.95839 -1.14505 0.96743 3.02131 -3.14009 -0.00015 0.00110 3.14104 3.13913 -0.00599 -0.00204 3.13602 0.00054 3.14101 -3.13940 0.00107 0.00137 3.14149 -3.13661 0.00351 -0.00122 3.14085 3.14151 0.00039 0.00026 3.14137 -3.13984 0.00127 -0.00002 0.00001 0.00000 -0.00006 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00001 -0.00001 0.00003 -0.00003 0.00014 -0.00014 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00029 0.00015 -0.00108 -0.00107 -0.00101 -0.00016 0.00001 -0.00021 -0.00004 -0.00015 -0.00013 -0.00010 -0.00009 -0.00004 -0.00013 -0.00016 -0.00001 -0.00010 -0.00013 -0.00006 -0.00015 -0.00018 0.00008 0.00009 0.00008 0.00009 0.00010 0.00010 0.00002 0.00003 0.00003 -0.00003 -0.00020 -0.00004 -0.00022 0.00006 -0.00011 -0.00002 -0.00001 0.00007 0.00021 0.00022 0.00030 0.00003 0.00004 0.00012 0.00102 0.00087 0.00087 0.00073 0.00109 0.00094 -0.00007 -0.00014 -0.00009 -0.00007 -0.00014 -0.00009 -0.00010 -0.00016 -0.00012 0.00003 0.00001 0.00002 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00007 -0.00001 0.00001 0.00004 0.00004 0.00005 0.00009 0.00003 0.00005 0.00008 -0.00003 -0.00002 -0.00005 -0.00003 0.00002 0.00009 0.00004 0.00010 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00008 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00005 -0.00010 -0.00005 0.00009 0.00001 0.00037 -0.00005 -0.00017 0.00003 -0.00001 -0.00021 -0.00004 0.00001 -0.00001 0.00002 0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00006 -0.00007 0.00002 -0.00024 -0.00024 0.00022 0.00008 0.00016 -0.00008 -0.00026 -0.00024 0.00020 0.00021 0.00019 0.00008 0.00004 0.00005 -0.00005 -0.00006 -0.00007 0.00009 0.00001 0.00009 -0.00007 -0.00004 -0.00009 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00005 0.00004 -0.00019 0.00016 -0.00002 -0.00001 0.00004 0.00006 -0.00004 -0.00007 0.00001 0.00006 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00005 0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00024 0.00037 -0.00214 -0.00217 -0.00208 -0.00010 0.00010 -0.00031 -0.00011 -0.00028 -0.00024 -0.00007 -0.00003 0.00011 0.00010 0.00005 0.00023 0.00022 0.00018 0.00016 0.00015 0.00010 -0.00007 -0.00009 -0.00005 0.00006 0.00005 0.00008 -0.00031 -0.00033 -0.00029 0.00082 0.00061 0.00082 0.00061 0.00114 0.00094 -0.00008 -0.00006 -0.00001 0.00017 0.00020 0.00025 -0.00030 -0.00028 -0.00023 0.00146 0.00160 0.00130 0.00144 0.00177 0.00191 0.00008 0.00005 0.00006 0.00015 0.00012 0.00013 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00005 0.00003 0.00005 -0.00013 -0.00014 -0.00013 -0.00011 -0.00005 -0.00009 -0.00007 -0.00001 -0.00005 -0.00009 -0.00004 -0.00007 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00007 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 2.65848 2.80293 2.39306 2.36212 2.64464 2.69325 1.93526 2.98191 2.92949 2.91953 2.09441 2.92506 2.89214 2.09791 2.92369 2.09720 2.08968 2.92312 2.09330 2.08914 2.92030 2.09221 2.08696 2.09129 2.09151 2.68726 2.68550 2.08408 2.08429 2.07690 2.66280 2.07525 2.66814 2.06178 2.67345 2.07042 2.67130 2.07088 2.06943 2.01830 2.25527 2.01784 2.01007 1.94731 1.91878 1.86684 1.96605 1.89385 1.86632 1.95918 1.93243 1.88178 1.95606 1.90021 1.82768 1.98517 1.88265 1.90182 1.90379 1.91734 1.86931 1.96809 1.88562 1.90586 1.90543 1.92111 1.87512 1.94460 1.90478 1.89788 1.91854 1.92054 1.87605 1.94052 1.90582 1.90566 1.91870 1.92530 1.86623 2.15220 2.16625 1.96473 2.13127 1.92109 2.23016 2.04675 2.14851 2.08793 1.92461 1.92330 1.83121 1.90342 1.94019 1.94050 2.10084 2.09218 2.09016 2.08136 2.08280 2.11902 2.09902 2.08605 2.09812 2.11719 2.07427 2.09172 2.08004 2.10027 2.10288 0.00808 3.11319 1.04706 -1.05517 3.13770 0.04684 -3.09738 -3.09273 0.04623 3.12534 -0.01581 -0.01827 3.12377 -0.85692 1.34358 -2.94975 1.33735 -2.74534 -0.75547 -2.92551 -0.72502 1.26484 0.87863 -1.23548 3.02405 -1.28929 2.87977 0.85613 2.93102 0.81690 -1.20675 -1.83961 1.30464 0.34396 -2.79498 2.42293 -0.71601 0.91399 -1.19341 3.05547 -1.27362 2.90216 0.86785 2.99606 0.88866 -1.14565 1.01345 -2.16723 -3.06749 0.03501 -1.01029 2.09221 -0.93820 -3.06003 1.18150 1.16406 -0.95777 -2.99942 -3.07509 1.08626 -0.95539 -0.96595 -3.08603 1.16231 1.13009 -0.98999 -3.02483 -3.09887 1.06423 -0.97061 0.96132 3.07387 -1.15548 3.07514 -1.09550 0.95834 -1.14514 0.96740 3.02124 -3.14010 -0.00015 0.00107 3.14101 3.13912 -0.00595 -0.00202 3.13609 0.00057 3.14103 -3.13938 0.00108 0.00137 3.14150 -3.13666 0.00347 -0.00123 3.14082 3.14151 0.00037 0.00025 3.14139 -3.13986 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.003494 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.178534e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 14 15 15 16 16 17 17 18 18 19 12 14 11 12 11 13 30 6 7 11 20 8 12 21 9 22 23 10 24 25 10 26 27 28 29 15 16 31 32 33 17 34 18 35 19 36 19 37 38 1.4068 1.4832 1.2663 1.25 1.3995 1.4252 1.0241 1.5778 1.5502 1.545 1.1083 1.5479 1.5306 1.1102 1.5471 1.1098 1.1058 1.5468 1.1077 1.1055 1.5454 1.1071 1.1044 1.1067 1.1068 1.422 1.4211 1.1029 1.103 1.0991 1.4091 1.0982 1.4119 1.091 1.4147 1.0956 1.4136 1.0959 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 11 11 13 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 2 2 4 1 1 3 4 4 15 1 1 1 31 31 32 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 13 30 30 7 11 20 11 20 20 8 12 21 12 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 4 5 5 3 6 6 15 16 16 31 32 33 32 33 33 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 115.6374 129.2173 115.6101 115.1725 111.5717 109.9516 106.9757 112.6335 108.5052 106.9233 112.2579 110.7348 107.8317 112.0629 108.8618 104.7078 113.7374 107.8653 108.9633 109.082 109.8589 107.1078 112.7583 108.0375 109.1926 109.1771 110.0739 107.4418 111.4161 109.1348 108.7412 109.9243 110.0402 107.4903 111.1812 109.1932 109.1888 109.9347 110.3117 106.928 123.3129 124.1187 112.5682 122.1101 110.0811 127.7701 117.2716 123.1012 119.6272 110.2686 110.1998 104.9244 109.057 111.1612 111.1837 120.3715 119.8707 119.7577 119.2538 119.3387 121.4072 120.2643 119.5203 120.2153 121.3067 118.8452 119.848 119.1764 120.3373 120.4863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 14 14 12 12 12 13 13 30 30 11 11 30 30 7 7 7 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 7 7 20 20 5 5 5 12 12 12 21 21 21 5 5 8 8 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 4 4 16 16 4 4 15 15 13 13 34 34 13 13 35 35 15 15 36 36 16 16 37 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 14 14 14 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 6 31 32 33 2 5 2 5 15 16 15 16 8 12 21 8 12 21 8 12 21 9 22 23 9 22 23 9 22 23 2 4 2 4 2 4 10 24 25 10 24 25 10 24 25 1 3 1 3 1 3 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 0.4493 178.3517 60.1148 -60.3322 179.8958 2.6894 -177.4727 -177.1827 2.6552 179.0847 -0.8919 -1.0427 178.9807 -49.1041 76.9756 -169.0112 76.6115 -157.3088 -43.2956 -167.6285 -41.5489 72.4643 50.3463 -70.7829 173.2684 -73.8747 164.9961 49.0475 167.9529 46.8237 -69.1249 -105.4484 74.7152 19.6607 -160.1757 138.7585 -41.0779 52.3728 -68.3739 175.0661 -72.9831 166.2702 49.7102 171.6788 50.932 -65.628 57.9827 -124.2651 -175.8289 1.9233 -57.9868 119.7654 -53.7596 -175.33 67.6919 66.6874 -54.883 -171.8611 -176.1898 62.2398 -54.7382 -55.3462 -176.8169 66.5939 64.747 -56.7237 -173.3128 -177.545 60.9844 -55.6048 55.0862 176.1227 -66.1989 176.1968 -62.7668 54.9116 -65.6065 55.4299 173.1083 -179.9141 -0.0088 0.0633 179.9686 179.8591 -0.3432 -0.1169 179.6807 0.031 179.9665 -179.8744 0.0611 0.0787 179.9942 -179.7146 0.2009 -0.0699 179.9574 179.995 0.0223 0.0148 179.9874 -179.8998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:14,19,17,18,9,10,15,16,7,8,13,5,6,11,12,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s1s3s6;s4;s1;s13;s13;s15;s16;s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.192367 0.000000 2.259015 5.583744 0.000000 4.234753 2.300979 5.511294 0.000000 2.883898 2.445096 3.464673 2.457454 0.000000 2.343562 3.298762 2.487293 3.184109 1.548813 0.000000 3.797450 2.877418 3.685675 3.741031 1.539621 2.564004 0.000000 3.701560 3.415352 2.918577 4.112892 2.565344 1.538063 2.964333 0.000000 4.750781 2.996668 3.995969 4.534521 2.557628 2.976660 1.533344 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3.441927 3.453688 2.183069 2.183612 1.095098 7.847140 7.478013 9.813802 8.775685 8.011859 9.346267 10.370130 8.755467 10.299303 10.684720 5.834426 11.256445 10.885357 10.324756 4.346562 4.361688 2.519239 2.514582 0.000000 0.6381289 0.1972464 0.1641765 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= 221 221 221 222 222 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10258 LenP2D= 32884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.896431039372 -861.805908452560 0.090522586811 -862.171082670807 -0.365174218247 -862.172611129475 -0.001528458668 -862.271105895417 -0.098494765942 -862.319669969686 -0.048564074269 -862.320265077202 -0.000595107516 -862.320626748708 -0.000361671506 -862.320645508130 -0.000018759422 -862.320712861174 -0.000067353044 -862.320712207398 0.000000653776 -862.320713594430 -0.000001387032 -862.320713673561 -0.000000079131 -862.320713770596 -0.000000097035 -862.320713773920 -0.000000003323 -862.320713774061 -0.000000000141 -862.320713774056 0.000000000005 -862.320713774132 -0.000000000076 -862.320713774 18 8.588799789368e+02 -4.884973234128e+03 1.727065913198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10343929e-01 -1.47688024e+00 3.16314822e-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 8 8 8 7 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 -0.018938828 -0.004777521 0.002603101 -0.015369454 0.072438606 -0.007374560 0.067751437 0.018880227 -0.013879197 -0.003372231 0.004610678 -0.001214449 -0.005358584 -0.005606032 0.013575336 0.001284384 -0.001654162 -0.014901154 0.001355105 0.002688709 0.006697552 -0.002599632 0.002682993 -0.008472153 -0.002934812 0.012760921 0.000574338 0.008882620 0.004312883 -0.001796209 0.007776084 -0.078319890 0.010170540 -0.060104387 -0.013887928 0.006524873 0.019153328 -0.006474681 0.003018657 -0.001441832 -0.006169455 0.000562728 0.001610042 0.001093809 0.000314435 0.005318600 0.015912460 -0.000020265 -0.005501975 -0.010067864 -0.000280961 -0.005737892 0.005816991 -0.001293976 -0.011018617 0.001624151 -0.002069086 -0.003255845 0.006359856 -0.007831279 0.006739914 0.002504438 0.006601441 0.001057758 -0.000314981 -0.000695975 -0.000297403 -0.001368691 -0.000605669 0.001428226 -0.000217177 0.001002766 -0.000442414 -0.001226146 0.000800263 0.002074460 -0.000310718 0.001316556 0.004594994 -0.003551959 0.001250410 -0.001068187 0.000646636 -0.000719709 -0.002489610 0.000581800 -0.000504155 0.002874487 0.001915865 0.000860034 0.005815878 -0.002211122 0.005094090 0.004806665 -0.001986447 -0.001439235 0.003314150 -0.005745976 0.002616970 0.004481234 -0.006010402 0.001129753 -0.001163803 -0.004521450 0.000018699 -0.002150041 -0.003627654 -0.000159413 -0.001365385 0.003313368 -0.000439076 -0.005708435 -0.000094134 -0.001036021 0.078319890 0.014439631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.335067076087 -862.335094731855 -0.000027655769 -862.335094357793 0.000000374063 -862.335094890443 -0.000000532651 -862.335094948285 -0.000000057842 -862.335094954081 -0.000000005796 -862.335094954390 -0.000000000309 -862.335094954393 -0.000000000003 -862.335094954398 -0.000000000005 -862.335094954 9 8.580393315665e+02 -4.851941631469e+03 1.711029948747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816287 -18.770229 -18.743350 -14.047121 -10.035132 -10.009545 -9.959259 -9.958126 -9.933255 -9.925420 -9.913578 -9.911885 -9.907529 -9.905259 -9.901044 -9.893999 -9.893826 -9.880504 -9.877355 -1.015662 -0.956305 -0.938583 -0.867771 -0.776843 -0.764956 -0.696599 -0.692556 -0.679382 -0.671031 -0.656840 -0.599541 -0.570629 -0.562688 -0.545996 -0.522145 -0.514456 -0.495534 -0.483966 -0.451283 -0.444078 -0.439929 -0.435520 -0.419754 -0.413142 -0.399599 -0.395189 -0.391147 -0.384197 -0.378270 -0.376915 -0.363497 -0.361730 -0.341259 -0.339220 -0.333473 -0.328146 -0.321767 -0.320718 -0.313788 -0.306128 -0.302404 -0.277009 -0.273325 -0.266875 -0.261453 -0.260379 -0.237071 -0.229046 -0.204502 -0.199049 -0.062712 -0.050943 -0.040386 -0.007090 0.026662 0.051457 0.075792 0.087989 0.093877 0.098554 0.102623 0.110471 0.115470 0.129793 0.132712 0.136886 0.137971 0.148339 0.149530 0.157746 0.159396 0.165151 0.169799 0.173435 0.176570 0.177692 0.184788 0.188928 0.195171 0.205305 0.210783 0.214069 0.218432 0.225463 0.226658 0.232433 0.235357 0.247442 0.253796 0.264293 0.268096 0.274412 0.282686 0.285812 0.291820 0.297327 0.306568 0.317064 0.319977 0.325198 0.330616 0.335685 0.338980 0.346521 0.357467 0.364980 0.368101 0.383163 0.384767 0.390624 0.396982 0.397492 0.408834 0.415465 0.419061 0.421463 0.433971 0.446474 0.448691 0.458031 0.470643 0.476710 0.483434 0.494510 0.500252 0.508689 0.518925 0.525044 0.535030 0.554898 0.566838 0.583854 0.598627 0.617779 0.619764 0.625471 0.646833 0.658462 0.665459 0.698294 0.706298 0.719501 0.735579 0.777138 0.796729 0.816544 0.822486 0.839029 0.851969 0.852026 0.862468 0.893887 0.902530 0.911939 0.932821 0.944365 0.958802 0.961572 0.988824 1.001266 1.007568 1.022435 1.031607 1.037484 1.058217 1.072939 1.085802 1.106650 1.115164 1.131650 1.151996 1.164004 1.177043 1.192115 1.203921 1.213093 1.224245 1.273789 1.296947 1.325141 1.350366 1.402288 1.448051 1.454029 1.464709 1.501814 1.662388 1.724994 1.766127 22.291731 22.379917 22.497068 22.511935 22.526460 22.546561 22.557130 22.629341 22.634581 22.640689 22.671739 22.684472 22.687693 22.695973 22.768165 31.507386 41.498057 41.545429 41.574796 29.116132 29.116701 29.116779 22.044328 15.956530 15.956912 15.958524 15.957114 15.956745 15.956653 15.954827 15.956194 15.955833 15.956209 15.954559 15.957606 15.957702 15.958133 15.957931 2.489089 2.454982 2.826007 2.103139 1.491381 1.439777 1.462479 1.598770 1.598639 1.539041 1.611693 1.634699 1.514392 1.437870 1.491297 1.460159 1.678177 1.512453 1.301778 1.163319 1.322550 1.405229 1.375938 1.286946 1.717384 1.349611 1.498172 1.329653 1.246082 1.285333 1.255944 1.648152 1.566812 1.240935 1.409911 1.424056 1.387035 1.492238 1.433190 1.814234 1.375750 1.341625 1.357059 1.743795 1.527404 1.572196 1.595992 2.404779 1.136522 2.334951 1.585636 2.109475 1.962750 1.376634 1.883189 1.770729 1.522385 1.298470 1.350759 1.192042 1.245378 1.606062 1.158169 1.148864 1.186337 1.329925 1.426995 1.740327 1.436932 1.376118 1.283153 1.183699 1.259397 1.288281 1.376443 1.412130 1.644611 1.486238 1.583516 1.773360 1.875942 1.332031 1.160712 1.122778 1.304730 1.388871 1.310789 1.427743 1.706727 1.536623 1.364985 1.350229 1.704292 1.662186 1.808033 1.470100 1.409380 1.425867 1.545418 1.651079 1.746107 1.446604 1.549130 1.554288 1.699912 1.875813 1.739690 1.455590 1.871026 1.581880 1.767112 1.803775 1.924437 2.082021 2.173074 2.050800 1.947583 2.250316 2.320943 2.478599 1.933854 1.788060 1.877522 2.316211 2.787413 2.455898 2.552644 2.525732 2.233717 1.926600 2.197086 2.035494 2.087983 2.151226 2.758491 2.721069 1.688391 2.309084 2.065306 2.065708 2.368407 2.724618 2.002246 2.561888 2.529053 2.458709 2.590496 2.778942 2.610340 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-0.000013064 -0.000054908 -0.000006524 0.000016948 0.000053317 0.000011296 0.000008642 -0.000025561 0.000049131 0.000056005 0.000024030 -0.000062033 -0.000083774 -0.000002014 -0.000013403 -0.000013820 -0.000001505 -0.000007545 0.000013821 0.000010275 0.000003961 -0.000019255 0.000002717 0.000015419 -0.000004519 0.000004348 -0.000017897 0.000004271 0.000052590 0.000017750 0.000023908 -0.000047006 -0.000001179 0.000000043 0.000012418 -0.000007507 0.000018518 0.000029466 -0.000007133 0.000010161 -0.000005292 0.000000372 0.000002808 -0.000016496 0.000005065 0.000007831 0.000007604 0.000006646 0.000004111 0.000002833 -0.000021518 0.000007308 0.000005049 -0.000013084 -0.000006344 -0.000009843 0.000000614 0.000025529 0.000000395 0.000014926 -0.000003629 0.000006216 0.000013309 -0.000003989 0.000001661 -0.000005381 -0.000008761 -0.000004638 -0.000000168 -0.000016026 -0.000001274 0.000011210 -0.000011396 0.000003760 -0.000001494 -0.000005634 -0.000000047 0.000001929 -0.000010612 -0.000014312 0.000003238 -0.000015112 -0.000009457 -0.000003744 -0.000000276 0.000006639 0.000008429 0.000000812 -0.000001463 0.000000735 0.000008626 0.000001390 0.000014996 0.000006291 -0.000004559 0.000000997 0.000008580 0.000003086 -0.000004523 -0.000003862 -0.000001333 -0.000003760 0.000013029 -0.000003917 -0.000008416 -0.000000132 -0.000000036 -0.000006589 0.000007965 242.16539999999986 AuxInfo=1/0/N:14,19,17,18,9,10,15,16,7,8,13,5,6,11,12,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s1s3s6;s4;s1;s13;s13;s15;s16;s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000243798 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:14,19,17,18,9,10,15,16,7,8,13,5,6,11,12,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s1s3s6;s4;s1;s13;s13;s15;s16;s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25818.inp" -scrdir="/scratch/" chk=000243798-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 000243798 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 16 16 16 14 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 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000045 0.063660 0.017397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.078414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.5372784062 228 532 228 70 70 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 38 38 38 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 0 242.16539999999986 AuxInfo=1/0/N:14,19,17,18,9,10,15,16,7,8,13,5,6,11,12,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s1s3s6;s4;s1;s13;s13;s15;s16;s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.291092 0.000000 2.326189 5.805199 0.000000 4.181936 2.347098 5.476685 0.000000 2.910652 2.487081 3.597970 2.450603 0.000000 2.408379 3.454218 2.499788 3.118688 1.577761 0.000000 3.808119 2.907685 3.886588 3.791069 1.550246 2.586726 0.000000 3.783973 3.637056 2.912318 4.065574 2.595252 1.547877 2.983508 0.000000 4.797807 3.135132 4.166683 4.597976 2.593816 3.014329 1.547142 2.551111 0.000000 4.477464 3.975580 3.238321 4.999820 3.025295 2.577015 2.554954 1.546820 1.545357 0.000000 4.127875 1.266326 4.954180 1.399509 1.545034 2.557357 2.575634 3.231222 3.252268 3.852907 0.000000 1.406793 4.854521 1.250036 4.278015 2.557711 1.530563 3.229748 2.553105 3.823199 3.204247 3.872972 0.000000 5.475986 2.996848 6.802601 1.425163 3.843805 4.416541 5.090894 5.182779 5.760616 6.180901 2.551832 5.615486 0.000000 1.483249 6.736325 2.727275 5.599087 4.302909 3.784635 4.958520 4.996114 5.935455 5.526769 5.583088 2.446376 6.851075 0.000000 5.818614 4.394702 7.409908 2.431162 4.832858 5.220698 6.211356 6.148704 6.997760 7.289897 3.779561 6.204739 1.422043 7.047829 0.000000 6.665844 2.922422 7.741185 2.502546 4.598774 5.258033 5.581542 5.703561 5.997272 6.550857 3.087990 6.616712 1.421102 8.091136 2.457598 0.000000 7.205594 5.395160 8.768335 3.732662 6.174846 6.553014 7.500981 7.362899 8.204573 8.517522 4.996247 7.579673 2.456412 8.404359 1.409082 2.837078 0.000000 7.898503 4.285953 9.046382 3.772625 5.991696 6.579633 6.990176 6.995439 7.374243 7.897031 4.494889 7.915901 2.444202 9.288864 2.814078 1.411925 2.439172 0.000000 8.146754 5.360399 9.516130 4.264776 6.674344 7.149388 7.846709 7.741432 8.377601 8.793820 5.294609 8.349706 2.841094 9.441991 2.448756 2.462911 1.414742 1.413581 0.000000 2.408756 3.246657 3.756493 2.551739 1.108297 2.176864 2.173069 3.511505 3.520849 3.961004 2.147640 2.621238 3.946592 3.707097 4.701247 4.916670 6.085676 6.249535 6.757627 0.000000 2.581409 3.645346 3.135189 2.701865 2.189659 1.110186 3.517860 2.177046 3.975740 3.518471 2.639996 2.106646 3.832779 3.973036 4.442273 4.801001 5.741294 6.017413 6.429348 2.566895 0.000000 3.469655 3.991021 3.423087 4.549315 2.165761 2.890183 1.109797 3.414303 2.178980 2.845570 3.497989 2.968125 5.920719 4.358902 6.915046 6.553006 8.258849 7.958909 8.727060 2.393698 3.902140 0.000000 4.576334 2.818355 4.936937 3.925044 2.177199 3.534499 1.105799 3.976713 2.186045 3.510380 2.728224 4.218460 5.092435 5.695937 6.258489 5.444137 7.477526 6.813572 7.726490 2.555126 4.333024 1.782263 0.000000 4.552131 3.093914 3.983078 3.752380 2.881068 2.164452 3.385615 1.107740 2.825061 2.178407 2.947037 3.479145 4.648270 5.873724 5.699642 4.959948 6.796610 6.190557 7.017172 3.892818 2.424843 4.083650 4.193670 0.000000 4.012308 4.668830 2.732933 4.851467 3.543267 2.177881 3.985997 1.105509 3.509646 2.188303 4.208674 2.714424 5.900476 5.038427 6.720204 6.478587 7.901620 7.696110 8.344475 4.324583 2.538186 4.239961 5.024472 1.784198 0.000000 5.546321 4.007390 4.740234 5.602721 3.533889 4.011816 2.177698 3.509658 1.107144 2.186320 4.236612 4.588251 6.754794 6.530964 8.012240 6.922887 9.209596 8.285077 9.339134 4.325957 5.026302 2.469389 2.527209 3.840065 4.348645 0.000000 5.466249 2.470717 5.018399 4.359474 2.891649 3.426739 2.170541 2.843321 1.104381 2.185741 2.985609 4.541252 5.323373 6.729674 6.655104 5.321622 7.748924 6.645154 7.753686 3.910967 4.186423 3.081346 2.471252 2.669179 3.851223 1.783363 0.000000 5.511171 4.522233 4.063940 5.785983 4.027788 3.522207 3.512117 2.177814 2.186091 1.106659 4.627251 4.185031 6.842972 6.524922 7.995483 7.045484 9.143226 8.329627 9.300324 5.018563 4.333235 3.855405 4.346507 2.482033 2.522344 2.542538 2.495798 0.000000 4.220668 4.866667 2.605729 5.642052 3.434804 2.870832 2.857913 2.177858 2.191023 1.106797 4.568560 2.928343 6.922153 5.020436 7.939224 7.434200 9.230915 8.802073 9.624445 4.157201 3.889673 2.702335 3.868607 3.087568 2.487747 2.498048 3.101447 1.778474 0.000000 3.441548 3.219403 5.046404 1.024094 2.487151 2.949294 3.968752 4.186096 4.952075 5.202169 2.060681 3.805829 2.078807 4.784344 2.534944 3.381656 3.941163 4.522979 4.759845 2.229983 2.414785 4.509790 4.221862 4.102485 4.849502 5.949427 4.924352 6.087705 5.672759 0.000000 2.132998 7.011490 2.713025 6.181833 4.525021 4.149813 4.832683 5.213742 5.778843 5.434316 5.950192 2.737139 7.512131 1.102855 7.845313 8.676547 9.229244 9.939266 10.199580 3.974512 4.592774 4.029634 5.545133 6.181695 5.303065 6.201384 6.689330 6.423021 4.765932 5.459267 0.000000 2.132214 7.345914 2.709620 6.173426 4.972974 4.131697 5.683529 5.163287 6.468134 5.810114 6.203662 2.737711 7.367369 1.102962 7.494885 8.611746 8.811161 9.770505 9.874124 4.529316 4.197842 5.126773 6.524826 6.058089 4.966209 7.092056 7.253780 6.711260 5.263375 5.357052 1.796427 0.000000 2.060981 7.104000 3.793649 5.708975 4.757411 4.467383 5.521385 5.823044 6.665672 6.416165 5.895511 3.327275 6.862583 1.099058 6.885845 8.175664 8.197077 9.297636 9.322824 3.958569 4.505518 4.966892 6.111478 6.607090 5.943212 7.279762 7.397151 7.450777 5.987244 4.799352 1.816408 1.816741 0.000000 5.200369 4.899268 6.980311 2.640800 4.773471 5.031722 6.237245 6.146992 7.154949 7.340070 4.036600 5.778668 2.187186 6.301454 1.098186 3.452912 2.174308 3.912261 3.441755 4.450796 4.197312 6.789508 6.377626 5.875917 6.632530 8.173386 6.976751 8.132160 7.856852 2.293560 7.165697 6.720202 6.041900 0.000000 6.758197 2.206175 7.584288 2.744756 4.335089 5.093008 5.065295 5.327790 5.300181 5.974495 2.795758 6.531300 2.174695 8.219520 3.442747 1.091045 3.928059 2.188480 3.456352 4.835531 4.840082 6.111904 4.868130 4.529908 6.188057 6.156833 4.508677 6.385303 6.921023 3.749565 8.691268 8.769641 8.413128 4.349521 0.000000 7.681468 6.428484 9.360240 4.599974 6.994230 7.285072 8.377879 8.174042 9.146245 9.392267 5.931246 8.180967 3.445493 8.763379 2.169627 3.932674 1.095621 3.436137 2.182197 6.799064 6.404864 9.064977 8.384254 7.666900 8.634782 10.163140 8.749279 10.046944 10.048682 4.622335 9.651855 9.118111 8.455515 2.493997 5.023625 0.000000 8.816320 4.715508 9.825310 4.661363 6.709064 7.332494 7.554747 7.582339 7.790192 8.375963 5.171793 8.734632 3.432578 10.235545 3.909930 2.165042 3.434089 1.095865 2.177407 7.063200 6.846023 8.578508 7.311431 6.695146 8.302523 8.634880 6.950780 8.700891 9.343300 5.493442 10.839919 10.723440 10.289768 5.008116 2.509348 4.345474 0.000000 9.204225 6.375236 10.580191 5.359767 7.767240 8.222333 8.922694 8.773668 9.420094 9.834025 6.374346 9.420825 3.936189 10.476352 3.441927 3.453687 2.183069 2.183612 1.095098 7.847140 7.478013 9.813802 8.775684 8.011858 9.346267 10.370130 8.755467 10.299302 10.684719 5.834425 11.256445 10.885356 10.324755 4.346562 4.361688 2.519239 2.514582 0.000000 C15H19NO3 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 0 242.16539999999986 AuxInfo=1/0/N:14,19,17,18,9,10,15,16,7,8,13,5,6,11,12,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,14.3,15.3,17.1,18.1/rA:38OO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s2s4s5;s1s3s6;s4;s1;s13;s13;s15;s16;s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6381289 0.1972465 0.1641765 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= 11628 NPrTT= 59109 LenC2= 10258 LenP2D= 32884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.910160812265 -861.711428764285 0.198732047980 -862.160980004368 -0.449551240083 -862.199870077607 -0.038890073240 -862.323098748740 -0.123228671132 -862.333112408340 -0.010013659601 -862.334688255994 -0.001575847653 -862.334968770600 -0.000280514606 -862.334992570829 -0.000023800229 -862.335156268533 -0.000163697704 -862.335155558725 0.000000709808 -862.335156869726 -0.000001311001 -862.335156907986 -0.000000038260 -862.335156941541 -0.000000033555 -862.335156945825 -0.000000004284 -862.335156945931 -0.000000000106 -862.335156945964 -0.000000000032 -862.335156946 17 8.580390794252e+02 -4.851941326877e+03 1.711029812100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790266. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.69D+02 9.42D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.28D+02 2.28D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 4.10D-01 6.50D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.17D-04 8.10D-04. 71 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.84D-08 1.62D-05. 5 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.73D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 8.45D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.56D-15 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.655 -8.908 182.703 -9.999 -1.262 113.231 383.144 -18.798 353.124 -16.104 -1.951 185.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3007.700S 2018-01-20T08:58:22.000+01:00 -18.81628 -18.77024 -18.74335 -14.04712 -10.03514 -10.00955 -9.95926 -9.95813 -9.93326 -9.92542 -9.91358 -9.91189 -9.90753 -9.90526 -9.90105 -9.89400 -9.89383 -9.88050 -9.87736 -1.01566 -0.95631 -0.93858 -0.86777 -0.77685 -0.76496 -0.69660 -0.69256 -0.67938 -0.67103 -0.65684 -0.59954 -0.57063 -0.56269 -0.54600 -0.52214 -0.51446 -0.49554 -0.48397 -0.45129 -0.44408 -0.43993 -0.43553 -0.41975 -0.41314 -0.39960 -0.39519 -0.39115 -0.38420 -0.37827 -0.37691 -0.36350 -0.36173 -0.34126 -0.33922 -0.33347 -0.32815 -0.32177 -0.32072 -0.31379 -0.30613 -0.30240 -0.27701 -0.27332 -0.26687 -0.26145 -0.26038 -0.23707 -0.22905 -0.20450 -0.19905 -0.06271 -0.05094 -0.04039 -0.00709 0.02666 0.05146 0.07579 0.08798 0.09387 0.09855 0.10262 0.11047 0.11547 0.12979 0.13271 0.13688 0.13797 0.14834 0.14953 0.15775 0.15940 0.16515 0.16980 0.17343 0.17657 0.17769 0.18478 0.18892 0.19517 0.20530 0.21078 0.21407 0.21843 0.22546 0.22666 0.23243 0.23536 0.24744 0.25380 0.26429 0.26809 0.27441 0.28268 0.28581 0.29182 0.29733 0.30656 0.31704 0.31996 0.32519 0.33061 0.33569 0.33897 0.34653 0.35747 0.36498 0.36809 0.38316 0.38474 0.39062 0.39696 0.39748 0.40882 0.41546 0.41905 0.42143 0.43398 0.44647 0.44869 0.45802 0.47063 0.47671 0.48343 0.49450 0.50025 0.50869 0.51893 0.52504 0.53503 0.55490 0.56684 0.58385 0.59862 0.61778 0.61976 0.62546 0.64684 0.65846 0.66545 0.69828 0.70629 0.71949 0.73557 0.77714 0.79672 0.81654 0.82248 0.83903 0.85196 0.85202 0.86246 0.89388 0.90252 0.91194 0.93282 0.94436 0.95880 0.96157 0.98883 1.00126 1.00757 1.02242 1.03161 1.03749 1.05821 1.07294 1.08581 1.10665 1.11516 1.13165 1.15199 1.16400 1.17705 1.19211 1.20392 1.21310 1.22425 1.27378 1.29695 1.32514 1.35036 1.40229 1.44805 1.45402 1.46470 1.50180 1.66238 1.72500 1.76613 22.29173 22.37991 22.49707 22.51193 22.52646 22.54656 22.55713 22.62934 22.63458 22.64069 22.67174 22.68447 22.68769 22.69597 22.76816 31.50738 41.49806 41.54543 41.57479 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 O O O N 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 -0.289562 -0.240290 -0.215388 -0.464658 -0.276416 -0.194517 -0.429794 -0.423340 -0.413968 -0.413124 0.169798 0.192467 0.486235 -0.502399 -0.453707 -0.351261 -0.197156 -0.213573 -0.255673 0.258995 0.249064 0.203054 0.215141 0.221972 0.214683 0.195176 0.252542 0.200368 0.231422 0.315112 0.243702 0.243810 0.231840 0.220299 0.306815 0.226194 0.226967 0.229170 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 N C C C C C C C C C C C C C C C -0.289562 -0.240290 -0.215388 -0.149547 -0.017421 0.054546 -0.011600 0.013315 0.033750 0.018666 0.169798 0.192467 0.486235 0.216954 -0.233408 -0.044446 0.029039 0.013394 -0.026503 0.00000 -5.20980972e-02 1.59316379e+00 -2.78025785e-01 2.35654508e+02 -8.90785700e+00 1.82703488e+02 -9.99876825e+00 -1.26200426e+00 1.13231436e+02 -0.0010 -0.0010 -0.0007 7.2123 7.9940 13.8033 26.9494 28.3966 42.5512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4037 27.9601 42.3260 49.6226 75.8936 103.4245 113.7135 119.2067 138.2102 176.1215 179.5519 235.1208 251.1705 259.8450 310.3605 312.0376 337.9302 347.5746 368.3971 408.1721 444.0790 479.9634 510.8233 548.6049 582.6466 610.1780 614.9228 660.1928 680.7465 697.3792 731.4722 747.7135 769.3614 783.3067 798.1569 825.7965 843.1170 848.7605 873.3044 876.7304 917.6666 920.7214 936.1696 958.9457 972.6836 984.5292 1000.6456 1003.6681 1026.3626 1059.3139 1069.4924 1087.7928 1091.9550 1105.3121 1114.1533 1126.2618 1147.2042 1148.4271 1161.9263 1172.0339 1172.7795 1187.4347 1244.1660 1258.8752 1266.4457 1278.0510 1284.5495 1315.6136 1321.4514 1334.5355 1340.2826 1354.6571 1355.0382 1370.0400 1384.5247 1423.5441 1426.3026 1452.6650 1458.3035 1462.7011 1465.6051 1470.8273 1478.4846 1484.7262 1509.7319 1598.8713 1614.4247 1625.2345 1644.6711 2969.7113 2973.0353 2986.9745 2993.7589 2996.2399 3000.5701 3005.0929 3042.0992 3043.0360 3054.5463 3070.6333 3107.3658 3108.0182 3132.0222 3144.4193 3147.8349 3165.2831 3197.1765 3509.0639 4.2383 5.1711 5.8641 4.8586 5.8109 1.4779 1.8173 4.1633 4.1965 3.3801 3.9282 3.5856 3.4942 3.3975 4.4669 3.5603 2.3409 4.5482 4.9362 2.9253 2.7455 3.5558 2.8937 3.5533 5.0462 4.9715 6.1854 1.1739 4.0216 1.9829 4.0657 3.2132 1.7297 2.4104 3.5400 4.0988 1.2716 2.9017 2.8764 2.9147 1.4364 2.1037 2.4470 3.8599 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