Gaussian 09 GINC-KIMIK2020 CBGUSER 000280702 EM64L-G09RevD.01 24-Mar-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 274.1641999999998 0 1 AuxInfo=1/0/N:20,19,18,17,8,9,10,11,12,7,13,16,15,21,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:38OOO1OO1N2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s7;s8;s9;s1s7;s6s10s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9649.inp" -scrdir="/scratch/" chk=000280702.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 000280702 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 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 12 14 6 33 14 21 38 21 13 8 9 12 22 10 23 24 11 25 26 13 27 28 13 29 30 31 32 15 16 17 18 21 19 34 20 35 20 36 37 1.466 1.3702 1.3995 1.0112 1.2075 1.3759 0.998 1.2088 1.3022 1.538 1.5411 1.5346 1.1203 1.5318 1.1077 1.1128 1.5331 1.1058 1.1096 1.5092 1.1112 1.1139 1.5086 1.109 1.1125 1.1037 1.1047 1.4976 1.4053 1.3995 1.4022 1.4861 1.3995 1.0921 1.3984 1.0939 1.3971 1.0911 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 21 2 8 8 8 9 9 12 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 13 13 27 9 9 9 13 13 29 1 1 1 7 7 31 6 6 10 1 1 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 2 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 38 13 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 7 31 32 31 32 32 10 11 11 3 15 15 16 17 17 18 21 21 19 34 34 20 35 35 20 36 36 19 37 37 5 16 16 117.7592 102.2141 112.1823 113.718 110.0753 112.4203 107.9766 109.8155 108.8349 107.6103 112.6748 109.2894 110.1471 109.7323 109.3448 105.3956 112.6133 110.6698 108.6692 109.8002 109.1291 105.7072 111.1719 109.7538 110.0863 111.3575 109.1758 105.1229 111.7089 110.8675 109.717 108.7732 110.1304 105.4554 108.1956 101.7396 109.7639 112.8106 113.0924 110.5841 116.8473 126.1013 117.0428 123.2101 108.7659 127.9344 121.6672 118.3246 119.9705 119.7583 121.2591 118.9675 119.9729 119.8341 120.1925 120.0704 119.5116 120.417 120.1518 119.7358 120.1124 120.0601 119.795 120.1449 119.6829 110.4184 129.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 33 38 38 2 2 9 9 9 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 9 9 9 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 9 9 29 29 30 30 1 1 3 3 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 34 34 16 16 35 35 17 17 36 36 1 1 1 1 1 2 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 14 14 6 21 21 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 7 31 32 3 15 13 5 16 10 11 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 31 32 1 31 32 1 31 32 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 6 11 6 11 6 11 6 10 6 10 6 10 16 17 16 17 18 21 18 21 19 34 19 34 20 35 20 35 4 5 4 5 20 36 20 36 19 37 19 37 18 37 18 37 102.1677 -138.8122 -21.6676 3.8614 -179.3369 -179.1349 2.4302 -179.4045 -178.9309 -0.0378 55.9765 -66.2923 178.3665 -66.79 170.9411 55.5999 174.6585 52.3897 -62.9515 -55.135 -178.4568 65.8922 69.1502 -54.1717 -169.8227 -173.2891 63.389 -52.262 -73.955 174.2931 47.8545 163.1323 51.3805 -75.0581 44.8115 -66.9403 166.6211 -51.5329 -175.1786 69.5774 70.4862 -53.1595 -168.4035 -174.3729 61.9814 -53.2626 50.192 -71.3067 172.6163 173.997 52.4983 -63.5787 -70.572 167.9293 51.8523 -133.2225 47.7815 -10.4964 170.5076 105.1346 -73.8613 133.8335 -47.2753 -103.4645 75.4268 11.6462 -169.4626 119.5705 -62.6643 -63.8226 113.9426 176.1927 -5.2345 -1.5364 177.0364 -176.8418 3.432 0.9625 -178.7637 1.0691 -178.5618 -177.5365 2.8325 145.4618 -36.6151 -35.9543 141.9688 0.0836 -179.9871 179.8088 -0.2619 -0.0265 179.98 179.601 -0.3924 -0.5533 179.4401 179.5176 -0.489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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= 12880 NPrTT= 66195 LenC2= 11052 LenP2D= 35358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.51D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00322 0.00496 0.00537 0.00806 0.00934 0.01101 0.01196 0.01305 0.01713 0.01774 0.02008 0.02077 0.02090 0.02094 0.02111 0.02113 0.02121 0.02176 0.02603 0.02828 0.02969 0.03260 0.03854 0.04094 0.04259 0.04546 0.04809 0.04958 0.05466 0.05558 0.05861 0.05925 0.06016 0.06244 0.06580 0.07764 0.08210 0.08350 0.08446 0.09051 0.09159 0.09966 0.11591 0.12388 0.13718 0.14535 0.15414 0.15707 0.15980 0.15986 0.15998 0.16001 0.16436 0.17911 0.21250 0.21994 0.22062 0.22676 0.23285 0.23812 0.24439 0.24827 0.24996 0.25135 0.25393 0.27319 0.27640 0.27965 0.28003 0.28973 0.29474 0.30370 0.30816 0.31089 0.31436 0.31743 0.32244 0.32427 0.32478 0.32632 0.32683 0.32722 0.32793 0.32902 0.33060 0.33348 0.33364 0.34366 0.34573 0.34643 0.34703 0.34770 0.38304 0.41585 0.42348 0.44557 0.45316 0.45661 0.45911 0.46036 0.47600 0.48309 0.49614 0.51911 0.69744 0.85765 1.00727 RFO step: Lambda=-1.72004571D-07. 1 2 3 0.00165458 0.00000123 0.00000000 0.00000070 0.00000017 0.00000017 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 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 2.82827 2.63515 2.81028 1.87269 2.36680 2.64997 1.88048 2.36667 2.48496 2.93306 2.93895 2.91272 2.09555 2.93516 2.09395 2.08658 2.94085 2.09444 2.09210 2.86692 2.08533 2.09466 2.86697 2.09660 2.08263 2.08541 2.08521 2.84162 2.69436 2.67293 2.67728 2.82191 2.66952 2.06722 2.66669 2.06601 2.66977 2.06947 2.06902 2.04604 1.76530 1.89772 1.94111 1.92425 1.98163 1.88853 1.91788 1.88676 1.86127 1.96924 1.88256 1.94068 1.90004 1.90270 1.86526 1.97901 1.92949 1.88677 1.90851 1.89273 1.86329 1.93982 1.92703 1.90091 1.91540 1.91425 1.86484 1.93071 1.91927 1.92945 1.89416 1.91979 1.86916 1.92437 1.81939 1.89119 1.93177 1.96950 1.92132 2.02990 2.20892 2.04406 2.16880 1.93259 2.17974 2.12479 2.06892 2.08343 2.08798 2.10676 2.08361 2.10511 2.07578 2.10220 2.10393 2.07194 2.10720 2.09420 2.09040 2.09856 2.09102 2.09281 2.09929 2.12417 1.95577 2.20212 1.83882 -2.37052 -0.32453 0.04228 3.11777 -3.12535 0.01258 3.10616 -3.14038 0.02815 0.94195 -1.15735 3.08604 -1.21865 2.96523 0.92543 3.00204 0.90273 -1.13707 -0.94202 -3.09241 1.15708 1.25506 -0.89533 -2.92902 -3.00319 1.12960 -0.90409 -1.13978 3.13953 0.97759 2.97934 0.97546 -1.18648 0.93840 -1.06548 3.05577 -0.89323 -3.02309 1.21760 1.19602 -0.93383 -2.97633 -3.05836 1.09497 -0.94753 0.88356 -1.20845 3.01443 3.04544 0.95343 -1.10688 -1.21216 2.97902 0.91871 -2.24943 0.86785 -0.11284 3.00445 1.93077 -1.23513 2.25592 -0.85854 -1.92024 1.24848 0.11940 -2.99507 2.39148 -0.86888 -0.81671 2.20611 2.98230 -0.26555 -0.03956 2.99577 -2.99819 0.12930 0.02752 -3.12818 0.02070 -3.13731 -3.01605 0.10913 2.74446 -0.44773 -0.50313 2.58787 0.00382 3.13706 -3.12346 0.00978 0.01071 3.13982 -3.11413 0.01499 -0.02305 3.13106 3.12693 -0.00213 0.00001 0.00007 0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00005 -0.00003 0.00003 0.00000 -0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00003 -0.00003 -0.00005 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00005 0.00006 -0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00018 0.00001 0.00004 0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 -0.00006 0.00003 0.00001 0.00006 -0.00002 -0.00002 -0.00008 0.00005 0.00002 -0.00003 0.00002 0.00004 -0.00008 0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00007 -0.00001 -0.00003 0.00001 0.00003 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0.00031 0.00010 0.00030 0.00012 0.00047 0.00029 -0.00022 -0.00035 -0.00038 -0.00051 0.00003 -0.00013 0.00025 0.00008 0.00004 -0.00011 0.00022 0.00007 -0.00021 -0.00006 -0.00005 0.00011 -0.00001 0.00007 0.00007 0.00012 -0.00003 -0.00006 0.00002 -0.00006 -0.00005 -0.00002 0.00007 -0.00009 0.00005 0.00007 -0.00005 0.00008 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00003 0.00001 -0.00008 -0.00022 -0.00010 0.00005 -0.00004 -0.00014 -0.00008 -0.00002 -0.00005 0.00001 -0.00003 -0.00002 -0.00002 0.00012 -0.00010 -0.00012 -0.00010 -0.00005 0.00019 -0.00001 0.00004 -0.00005 -0.00014 -0.00009 0.00001 -0.00002 0.00007 0.00008 -0.00005 -0.00012 -0.00004 0.00013 0.00004 -0.00004 0.00004 -0.00012 0.00001 -0.00012 0.00002 0.00011 0.00010 -0.00016 -0.00003 -0.00004 0.00010 0.00001 0.00013 0.00000 -0.00005 -0.00016 0.00001 0.00003 0.00015 -0.00007 -0.00004 0.00010 -0.00016 0.00022 -0.00006 0.00002 -0.00003 -0.00001 0.00000 0.00011 -0.00016 0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00003 -0.00014 0.00002 0.00013 -0.00184 -0.00184 -0.00177 -0.00010 -0.00013 0.00023 -0.00005 0.00026 -0.00065 -0.00002 0.00027 0.00023 0.00029 0.00011 0.00007 0.00013 0.00018 0.00014 0.00020 -0.00038 -0.00032 -0.00042 -0.00014 -0.00008 -0.00018 -0.00031 -0.00025 -0.00035 -0.00059 -0.00054 -0.00077 -0.00069 -0.00065 -0.00087 -0.00058 -0.00053 -0.00076 -0.00008 -0.00004 -0.00009 -0.00007 -0.00003 -0.00008 -0.00004 0.00000 -0.00006 0.00027 0.00026 0.00014 0.00016 0.00015 0.00003 0.00021 0.00020 0.00008 0.00070 0.00013 0.00065 0.00008 0.00085 0.00028 -0.00087 -0.00022 -0.00093 -0.00029 -0.00072 -0.00007 0.00255 0.00228 0.00252 0.00225 -0.00049 -0.00103 -0.00021 -0.00076 0.00042 0.00047 0.00016 0.00021 0.00001 0.00010 0.00053 0.00062 -0.00023 0.00008 -0.00077 -0.00045 0.00010 0.00013 0.00005 0.00008 0.00025 0.00019 0.00017 0.00010 -0.00031 -0.00025 -0.00033 -0.00027 -0.00001 0.00010 0.00025 0.00013 0.00001 -0.00006 0.00003 -0.00003 -0.00004 -0.00002 0.00009 -0.00008 0.00008 0.00010 -0.00006 0.00009 0.00004 -0.00006 0.00000 0.00000 -0.00001 -0.00003 -0.00006 -0.00005 0.00001 0.00000 -0.00009 -0.00027 -0.00009 0.00005 -0.00003 -0.00016 -0.00009 -0.00003 -0.00006 0.00001 -0.00003 -0.00002 -0.00002 0.00008 -0.00018 -0.00018 -0.00007 -0.00004 0.00025 -0.00003 0.00002 -0.00013 -0.00009 -0.00007 -0.00002 0.00000 0.00011 0.00000 -0.00001 -0.00009 -0.00007 0.00013 0.00002 -0.00004 0.00005 -0.00019 0.00001 -0.00015 0.00004 0.00015 0.00016 -0.00023 -0.00002 -0.00004 0.00009 0.00003 0.00019 -0.00004 -0.00015 -0.00008 -0.00002 0.00010 0.00017 -0.00011 0.00001 0.00009 -0.00022 0.00034 -0.00010 0.00002 -0.00004 -0.00003 0.00000 0.00012 -0.00018 0.00001 -0.00008 0.00007 0.00001 -0.00005 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00005 0.00005 -0.00023 0.00010 0.00014 -0.00171 -0.00184 -0.00176 -0.00018 0.00028 0.00009 0.00009 0.00028 -0.00062 0.00003 0.00018 0.00010 0.00013 0.00000 -0.00008 -0.00005 -0.00001 -0.00009 -0.00007 -0.00028 -0.00020 -0.00030 0.00002 0.00011 0.00001 -0.00014 -0.00006 -0.00016 -0.00118 -0.00096 -0.00124 -0.00132 -0.00110 -0.00139 -0.00114 -0.00091 -0.00120 -0.00013 -0.00006 -0.00016 -0.00013 -0.00005 -0.00016 -0.00008 0.00000 -0.00011 0.00030 0.00035 0.00016 0.00017 0.00021 0.00002 0.00022 0.00027 0.00008 0.00094 0.00035 0.00085 0.00026 0.00115 0.00056 -0.00109 -0.00043 -0.00121 -0.00054 -0.00091 -0.00025 0.00255 0.00199 0.00300 0.00244 -0.00125 -0.00196 -0.00069 -0.00140 0.00101 0.00085 0.00047 0.00031 0.00031 0.00022 0.00100 0.00090 -0.00045 -0.00026 -0.00115 -0.00096 0.00014 0.00000 0.00030 0.00016 0.00029 0.00008 0.00039 0.00018 -0.00052 -0.00031 -0.00038 -0.00017 2.82826 2.63525 2.81054 1.87283 2.36681 2.64990 1.88051 2.36664 2.48492 2.93304 2.93904 2.91265 2.09563 2.93527 2.09390 2.08666 2.94089 2.09439 2.09210 2.86693 2.08532 2.09463 2.86691 2.09654 2.08264 2.08542 2.08512 2.84136 2.69427 2.67298 2.67725 2.82176 2.66944 2.06718 2.66663 2.06603 2.66975 2.06945 2.06900 2.04611 1.76512 1.89754 1.94104 1.92421 1.98188 1.88849 1.91790 1.88663 1.86118 1.96918 1.88255 1.94067 1.90015 1.90269 1.86525 1.97892 1.92943 1.88689 1.90853 1.89269 1.86334 1.93963 1.92704 1.90077 1.91544 1.91439 1.86500 1.93048 1.91925 1.92941 1.89425 1.91981 1.86935 1.92433 1.81924 1.89111 1.93175 1.96959 1.92149 2.02980 2.20893 2.04415 2.16858 1.93293 2.17964 2.12481 2.06887 2.08339 2.08797 2.10688 2.08342 2.10513 2.07570 2.10227 2.10394 2.07189 2.10723 2.09418 2.09037 2.09860 2.09101 2.09276 2.09934 2.12394 1.95587 2.20226 1.83710 -2.37236 -0.32629 0.04210 3.11805 -3.12526 0.01267 3.10645 -3.14100 0.02818 0.94214 -1.15725 3.08616 -1.21865 2.96515 0.92538 3.00202 0.90264 -1.13714 -0.94231 -3.09261 1.15678 1.25508 -0.89521 -2.92901 -3.00334 1.12955 -0.90425 -1.14095 3.13858 0.97635 2.97801 0.97436 -1.18787 0.93726 -1.06639 3.05457 -0.89337 -3.02314 1.21744 1.19589 -0.93389 -2.97649 -3.05844 1.09497 -0.94764 0.88386 -1.20810 3.01458 3.04561 0.95364 -1.10686 -1.21194 2.97928 0.91878 -2.24850 0.86820 -0.11199 3.00470 1.93192 -1.23457 2.25483 -0.85897 -1.92145 1.24793 0.11849 -2.99531 2.39403 -0.86689 -0.81371 2.20856 2.98105 -0.26751 -0.04025 2.99437 -2.99718 0.13015 0.02798 -3.12787 0.02102 -3.13709 -3.01505 0.11003 2.74401 -0.44799 -0.50428 2.58690 0.00396 3.13706 -3.12316 0.00994 0.01100 3.13990 -3.11374 0.01516 -0.02357 3.13076 3.12655 -0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000018 0.007864 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.546219e-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 1 1 2 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 12 14 6 33 14 21 38 21 13 8 9 12 22 10 23 24 11 25 26 13 27 28 13 29 30 31 32 15 16 17 18 21 19 34 20 35 20 36 37 1.4967 1.3945 1.4871 0.991 1.2525 1.4023 0.9951 1.2524 1.315 1.5521 1.5552 1.5413 1.1089 1.5532 1.1081 1.1042 1.5562 1.1083 1.1071 1.5171 1.1035 1.1084 1.5171 1.1095 1.1021 1.1036 1.1034 1.5037 1.4258 1.4145 1.4168 1.4933 1.4126 1.0939 1.4112 1.0933 1.4128 1.0951 1.0949 -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 = -0.0001|-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 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 12 6 21 2 8 8 8 9 9 12 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 13 13 27 9 9 9 13 13 29 1 1 1 7 7 31 6 6 10 1 1 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 2 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 38 13 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 7 31 32 31 32 32 10 11 11 3 15 15 16 17 17 18 21 21 19 34 34 20 35 35 20 36 36 19 37 37 5 16 16 117.2294 101.1441 108.7314 111.2174 110.2516 113.5389 108.2046 109.8864 108.1034 106.6429 112.8294 107.8629 111.1926 108.8643 109.0164 106.8714 113.3888 110.5518 108.1037 109.3495 108.4453 106.7584 111.1433 110.4109 108.9144 109.7446 109.6783 106.8477 110.6216 109.9661 110.5492 108.5272 109.9956 107.095 110.2584 104.2436 108.3573 110.6822 112.8438 110.0833 116.3049 126.562 117.1162 124.263 110.7293 124.8897 121.7418 118.5401 119.3715 119.6322 120.7083 119.3819 120.6141 118.9335 120.4474 120.5462 118.7134 120.7336 119.9885 119.7712 120.2385 119.8065 119.9089 120.2807 121.7059 112.0576 126.172 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 14 12 12 33 38 38 2 2 9 9 9 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 9 9 9 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 27 27 28 28 9 9 29 29 30 30 1 1 3 3 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 34 34 16 16 35 35 17 17 36 1 1 1 1 1 2 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 14 14 6 21 21 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 7 31 32 3 15 13 5 16 10 11 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 31 32 1 31 32 1 31 32 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 6 11 6 11 6 11 6 10 6 10 6 10 16 17 16 17 18 21 18 21 19 34 19 34 20 35 20 35 4 5 4 5 20 36 20 36 19 37 19 37 18 37 18 105.3564 -135.8207 -18.5944 2.4226 178.6352 -179.0692 0.7206 177.9701 -179.9304 1.613 53.9699 -66.3113 176.8168 -69.8236 169.8952 53.0233 172.004 51.7228 -65.1491 -53.974 -177.1821 66.2959 71.9097 -51.2985 -167.8204 -172.0704 64.7215 -51.8005 -65.3043 179.8819 56.0119 170.7035 55.8898 -67.9802 53.7662 -61.0475 175.0825 -51.1785 -173.2101 69.7634 68.5267 -53.5048 -170.5313 -175.2313 62.7372 -54.2893 50.6241 -69.2391 172.7139 174.4907 54.6275 -63.4195 -69.4517 170.6851 52.6381 -128.8831 49.7242 -6.4652 172.1421 110.6251 -70.7676 129.2548 -49.1907 -110.0219 71.5325 6.8409 -171.6046 137.0218 -49.7829 -46.7943 126.401 170.8735 -15.2149 -2.2667 171.6449 -171.7837 7.4083 1.5765 -179.2315 1.1862 -179.7547 -172.8067 6.2524 157.246 -25.6529 -28.8273 148.2738 0.2188 179.74 -178.9609 0.5603 0.6135 179.8986 -178.4265 0.8586 -1.3209 179.3967 179.1601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:20,19,18,17,8,9,10,11,12,7,13,16,15,21,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:38OOO1OO1N2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s7;s8;s9;s1s7;s6s10s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.066277 0.000000 2.340879 6.808458 0.000000 5.457727 9.608506 4.226128 0.000000 3.779865 7.591267 2.960923 2.319682 0.000000 6.101597 1.487138 5.657758 8.163590 6.168538 0.000000 2.492640 5.007835 3.711345 6.767818 4.566207 4.212238 0.000000 3.083205 4.717369 3.503778 5.839590 3.543955 3.564867 1.552108 0.000000 3.855390 4.007301 4.858746 8.157718 5.937687 3.646670 1.555227 2.549288 0.000000 3.932525 3.731020 3.470001 6.004476 3.903333 2.408099 2.586936 1.553222 2.995605 0.000000 4.582465 2.762275 4.861597 8.312021 6.193015 2.531343 2.600414 3.009896 1.556232 2.588727 0.000000 1.496655 5.804492 2.800484 6.470822 4.555298 5.026561 1.541347 2.587597 2.534816 3.213305 3.182888 0.000000 4.836850 2.314351 4.609824 7.505392 5.417219 1.314982 2.969005 2.532597 2.527179 1.517111 1.517135 3.714870 0.000000 1.394463 7.386538 1.252457 4.283508 2.923136 6.262232 3.420278 3.461060 4.782608 3.952486 5.175029 2.468676 5.106076 0.000000 2.385395 8.811647 2.446298 3.698907 3.009231 7.626274 4.633849 4.599464 6.095750 5.250257 6.627670 3.782996 6.508947 1.503723 0.000000 3.610159 9.375075 3.105197 2.401908 2.450713 8.063314 5.535780 5.128313 7.032001 5.676489 7.472375 4.923184 7.087868 2.559287 1.425793 0.000000 2.880549 9.801875 3.535648 4.842004 4.380539 8.720067 5.329189 5.623926 6.729696 6.394677 7.408931 4.312267 7.525385 2.508838 1.414455 2.451907 0.000000 4.785810 10.789130 4.432139 2.788042 3.638670 9.469121 6.835792 6.479676 8.353859 7.083233 8.861402 6.188863 8.501033 3.843527 2.457149 1.416756 2.820450 0.000000 4.263055 11.157923 4.746946 5.042550 5.135198 10.029788 6.665518 6.872790 8.097296 7.666677 8.805463 5.714833 8.865339 3.812829 2.455884 2.833488 1.412649 2.443214 0.000000 5.051470 11.606598 5.107862 4.192542 4.839548 10.365914 7.325967 7.244611 8.826057 7.965936 9.455384 6.523495 9.298202 4.334427 2.839123 2.455755 2.446755 1.411154 1.412783 0.000000 4.088257 8.679230 3.134554 1.402303 1.252386 7.274655 5.431694 4.623114 6.866253 4.975727 7.142460 5.127868 6.473185 2.998724 2.537195 1.493292 3.821775 2.512587 4.320324 3.811219 0.000000 2.643420 5.859272 4.363402 7.022954 4.842506 5.111679 1.108918 2.171211 2.172607 3.521592 3.531522 2.141148 3.943631 3.774795 4.720427 5.630527 5.247375 6.815027 6.496549 7.194630 5.653061 0.000000 3.989743 4.689337 4.570041 6.405776 4.094155 3.605127 2.166093 1.108073 2.812692 2.180201 3.402229 3.511616 2.839134 4.452976 5.449177 5.864012 6.448987 7.151773 7.630964 7.944082 5.254788 2.419946 0.000000 2.732183 5.705975 3.023278 4.820802 2.515109 4.445837 2.206198 1.104168 3.519447 2.179295 4.018193 2.809857 3.476871 2.832298 3.746759 4.115600 4.869630 5.442823 6.027048 6.272506 3.577652 2.556848 1.776849 0.000000 4.073397 4.695152 5.345300 8.882994 6.727864 4.569515 2.203942 3.517712 1.108332 4.006849 2.189345 2.718612 3.479431 5.164182 6.435944 7.523054 6.858307 8.788434 8.224099 9.100719 7.549688 2.548096 3.825250 4.376390 0.000000 4.631653 3.949460 5.706244 8.629492 6.336625 3.687485 2.171273 2.816417 1.107092 3.393071 2.176638 3.473255 2.833730 5.573359 6.796657 7.632098 7.462018 8.933401 8.782905 9.450557 7.360225 2.425122 2.626217 3.830505 1.778102 0.000000 4.738971 3.955725 4.000478 5.745039 3.757412 2.479751 3.536553 2.196757 3.969257 1.103508 3.513504 4.225689 2.156502 4.554996 5.695322 5.859085 6.955721 7.225036 8.134411 8.253179 4.902507 4.341514 2.480388 2.539761 5.027198 4.172530 0.000000 3.570270 4.311501 2.593954 5.565784 3.678577 3.076026 2.903807 2.181129 3.466347 1.108447 2.941157 2.958938 2.159356 3.331420 4.692164 5.161116 5.839028 6.573329 7.116158 7.430134 4.563402 3.908873 3.086198 2.464718 4.309721 4.123090 1.776348 0.000000 4.355923 3.393242 4.421865 8.214408 6.252077 3.165670 2.929972 3.482644 2.198165 2.930825 1.109472 2.936553 2.145304 4.847661 6.340549 7.267235 7.051920 8.640118 8.459549 9.167880 7.061550 3.934463 4.134474 4.325048 2.493796 3.094293 3.920870 2.854889 0.000000 5.621863 2.287378 5.938020 9.373119 7.244604 2.680300 3.546935 3.978968 2.200109 3.513939 1.102081 4.183585 2.158648 6.265366 7.717982 8.573660 8.460344 9.961811 9.861742 10.542500 8.222827 4.347229 4.175732 5.033846 2.555432 2.472248 4.299456 3.936259 1.778867 0.000000 2.066532 6.296591 3.663407 7.401801 5.571117 5.733388 2.189767 3.540676 2.750184 4.188445 3.547048 1.103552 4.426872 3.220826 4.369296 5.649125 4.572591 6.807955 5.946436 6.937533 6.048874 2.487853 4.336818 3.832432 2.468336 3.701072 5.241710 3.957588 3.209060 4.381439 0.000000 2.120803 5.414906 2.335419 6.371160 4.582629 4.625727 2.216734 2.854311 2.881234 2.911506 2.951562 1.103446 3.363202 2.516761 3.988004 5.041138 4.652284 6.358244 6.056200 6.788580 5.130150 3.089930 3.891521 3.112331 3.152364 3.912466 3.924261 2.349933 2.412192 3.972763 1.808787 0.000000 7.906691 0.990985 7.506655 10.026133 8.079630 1.939925 5.865677 5.405194 4.935348 4.344941 3.732573 6.703316 3.077940 8.142102 9.537120 9.998724 10.591782 11.405315 11.924047 12.295485 9.191376 6.695487 5.283327 6.341452 5.658802 4.784927 4.341073 4.948194 4.342213 3.266754 7.247668 6.289882 0.000000 2.622408 9.607805 3.733390 5.810129 5.071856 8.653842 5.050902 5.640870 6.323568 6.439539 7.063545 3.895457 7.397549 2.690773 2.166681 3.438718 1.093923 3.914334 2.181382 3.440921 4.696937 4.944000 6.487933 5.063757 6.287379 7.108322 7.146179 5.893375 6.650330 8.062470 3.907969 4.308088 10.456895 0.000000 5.721479 11.323267 5.158242 2.429923 3.881781 9.945233 7.608874 7.074054 9.127229 7.603258 9.576348 7.076138 9.073780 4.717741 3.440688 2.165817 3.913565 1.093288 3.439380 2.182548 2.699225 7.604616 7.671197 5.998821 9.642758 9.650522 7.596113 7.129473 9.401019 10.674647 7.768732 7.200841 11.870910 5.007419 0.000000 4.940553 11.951800 5.639534 6.111207 6.206401 10.888667 7.346171 7.716662 8.717031 8.560236 9.493671 6.336257 9.683624 4.679796 3.444498 3.928565 2.175122 3.437628 1.095115 2.180260 5.414456 7.103521 8.464557 6.931991 8.722788 9.413390 9.094810 8.010840 9.112406 10.517785 6.396708 6.729140 12.755116 2.510786 4.349232 0.000000 6.122706 12.689651 6.174926 4.833201 5.767524 11.435222 8.391974 8.300344 9.897089 9.033475 10.548056 7.600785 10.381169 5.428119 3.933976 3.445640 3.440712 2.175064 2.180516 1.094879 4.683944 8.215100 8.963130 7.309572 10.155628 10.502233 9.283081 8.502859 10.259868 11.634300 7.978645 7.875841 13.368042 4.349238 2.515864 2.516363 0.000000 5.938157 9.313542 4.612119 0.995109 2.383281 7.840972 6.917120 5.806020 8.228475 5.838198 8.287397 6.795606 7.326380 4.813896 4.458834 3.258985 5.693250 3.753661 5.986366 5.163744 1.962891 7.225117 6.269324 4.843401 9.044997 8.621672 5.403456 5.498183 8.271497 9.308375 7.795612 6.651258 9.643617 6.613664 3.340531 7.064041 5.792915 0.000000 0.6808656 0.1469986 0.1275549 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 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 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= 12880 NPrTT= 66195 LenC2= 10993 LenP2D= 35057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.98D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1010.94356473687 -1011.07368928141 -0.130124544543 -1011.17624398134 -0.102554699926 -1010.41147758657 0.764766394767 -1011.28459172469 -0.873114138122 -1011.33844809976 -0.053856375072 -1011.35654642496 -0.018098325193 -1011.35709457146 -0.000548146501 -1011.35714175510 -0.000047183638 -1011.35716214314 -0.000020388048 -1011.35712625337 0.000035889776 -1011.35712563698 0.000000616385 -1011.35712675361 -0.000001116624 -1011.35712685474 -0.000000101135 -1011.35712690207 -0.000000047326 -1011.35712690427 -0.000000002205 -1011.35712690451 -0.000000000235 -1011.35712690460 -0.000000000095 -1011.35712690456 0.000000000044 -1011.35712690 19 1.007593035631e+03 -5.713975818793e+03 2.020599296099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15443622e+00 5.79654508e-01 -4.36997803e-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 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 -0.007985297 0.011241324 -0.009464594 0.048151563 0.003245935 0.006298939 0.023649764 -0.046808816 0.046149263 -0.020150371 -0.022897051 0.004378089 0.064751976 0.011195768 -0.018981887 -0.026763187 -0.028980657 -0.003481212 0.001185319 0.006252013 -0.008055789 -0.015348948 -0.005723183 -0.004621789 -0.000173965 0.004783767 -0.009133059 -0.000473099 -0.009865145 0.006800154 0.015588532 0.005417686 0.005088276 0.003803331 0.007591866 -0.000831595 -0.007717261 0.003046574 0.001013793 -0.027382693 0.031330075 -0.034302911 0.008935709 -0.000424935 0.000447979 0.003640193 -0.006083606 0.000797556 0.001330112 0.008261533 0.003220153 -0.007616229 -0.007760449 -0.004292289 -0.004454740 0.010432794 0.003870598 -0.010719540 -0.002822272 -0.003991101 -0.046320854 -0.003593101 0.014010085 0.002383972 -0.000266536 0.007247292 0.001809521 0.001540464 0.000075034 0.007025483 0.001837802 -0.000858839 -0.000423678 0.001793817 0.000939037 -0.000489983 -0.001122187 0.001341311 0.003632014 0.004551848 0.000727219 0.000102950 0.000868600 -0.003013126 -0.001870534 0.000178054 0.000146306 -0.004284581 -0.002771393 0.000925539 0.007038645 -0.000131383 -0.000120193 -0.000185127 0.001103200 -0.000855250 -0.008733070 0.015453739 -0.001718778 0.001001415 0.000649488 0.000792869 0.000883290 0.000269846 0.000059594 -0.001617369 0.002108959 0.000754663 -0.002729950 0.000073331 -0.000858788 0.000526688 0.006022231 -0.000502548 0.064751976 0.013995406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1011.37621729515 -1011.37627031214 -0.000053016999 -1011.37626925129 0.000001060852 -1011.37625590025 0.000013351046 -1011.37625461066 0.000001289586 -1011.37625637338 -0.000001762721 -1011.37625636442 0.000000008960 -1011.37625639762 -0.000000033200 -1011.37625640083 -0.000000003211 -1011.37625640101 -0.000000000173 -1011.37625640105 -0.000000000048 -1011.37625640107 -0.000000000015 -1011.37625640 12 1.006615614275e+03 -5.669225005841e+03 1.998861862172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818976 -18.810296 -18.778417 -18.774887 -18.765583 -14.029144 -10.048927 -10.037739 -9.952902 -9.950387 -9.949892 -9.934372 -9.933544 -9.933226 -9.932542 -9.928795 -9.908173 -9.901389 -9.897013 -9.886637 -9.884907 -1.025526 -1.011155 -0.952840 -0.944952 -0.935104 -0.809998 -0.792115 -0.746092 -0.722359 -0.716172 -0.673282 -0.668477 -0.629699 -0.612235 -0.582598 -0.562108 -0.555733 -0.523179 -0.505566 -0.494184 -0.471456 -0.464421 -0.442966 -0.441067 -0.433868 -0.421435 -0.415237 -0.412532 -0.407987 -0.402199 -0.400022 -0.385856 -0.379009 -0.372355 -0.365310 -0.358309 -0.351329 -0.344582 -0.340516 -0.333402 -0.332261 -0.325732 -0.316061 -0.304310 -0.299234 -0.287757 -0.283424 -0.276295 -0.270305 -0.256369 -0.254098 -0.253286 -0.242184 -0.232174 -0.211630 -0.197024 -0.105456 -0.074265 -0.034404 -0.024473 -0.016739 0.030604 0.032628 0.046325 0.077715 0.081778 0.090451 0.092983 0.096403 0.116254 0.119284 0.123407 0.126119 0.131324 0.138186 0.140862 0.145131 0.152961 0.157184 0.164836 0.176203 0.181676 0.184080 0.187525 0.196124 0.200159 0.208068 0.211728 0.218184 0.223582 0.227179 0.232981 0.239052 0.250456 0.257819 0.261795 0.269812 0.276095 0.281571 0.286972 0.288149 0.291273 0.299176 0.311832 0.318292 0.332113 0.335512 0.342973 0.346980 0.352891 0.357785 0.362234 0.365633 0.378981 0.382078 0.387184 0.392159 0.400083 0.414829 0.415800 0.421232 0.424949 0.436822 0.439057 0.449669 0.454863 0.463507 0.472421 0.478759 0.487311 0.492822 0.502890 0.504966 0.519152 0.535018 0.546308 0.555577 0.559754 0.569683 0.589960 0.593352 0.599720 0.604940 0.615916 0.627664 0.644793 0.647607 0.665283 0.674484 0.689210 0.697632 0.703951 0.720056 0.735977 0.751018 0.766469 0.791981 0.806400 0.837348 0.843486 0.859312 0.860789 0.883901 0.889781 0.897482 0.904698 0.914998 0.949408 0.951572 0.959338 0.983387 0.988762 0.999743 1.012573 1.021306 1.031608 1.051331 1.088458 1.095473 1.097245 1.128051 1.143983 1.155881 1.182941 1.201986 1.219808 1.228394 1.250578 1.271050 1.288363 1.306695 1.329783 1.357664 1.385004 1.440756 1.454727 1.479604 1.583549 1.589018 1.678106 1.745075 1.787083 22.255457 22.432654 22.463969 22.518572 22.527358 22.555276 22.576208 22.616504 22.640493 22.654594 22.667656 22.676999 22.679518 22.699806 22.759448 31.500577 41.445027 41.452844 41.516054 41.530230 41.572965 29.116145 29.115563 29.118925 29.116643 29.116494 22.048012 15.956321 15.955770 15.958092 15.953162 15.952945 15.955645 15.954158 15.954520 15.955734 15.954764 15.958499 15.958133 15.956534 15.956370 15.957295 2.504632 2.488960 2.479639 2.844438 2.821516 1.530900 1.942069 1.570948 1.656595 1.639962 1.508050 1.582076 1.709928 1.702539 1.544388 1.615988 1.417185 1.711527 1.478357 1.431867 1.623014 1.519479 1.431008 1.442731 1.465359 1.911247 1.634795 1.591391 1.550279 1.501945 1.576502 1.517764 1.196979 1.570686 1.498619 1.734072 1.527337 1.736060 1.365573 1.428279 1.518598 1.362739 1.608786 2.023339 1.322736 1.719212 2.092540 1.476945 1.387495 1.554893 1.467682 1.966458 2.375663 2.312203 2.091714 2.052397 1.854001 1.705140 2.103133 1.884195 1.958358 2.504700 1.696905 2.157994 1.698637 1.646238 1.549907 1.241179 1.337964 1.309954 1.268478 1.184852 1.378058 1.520602 1.456128 1.751421 1.406015 1.406966 1.787624 1.602006 1.382699 1.357567 1.506617 1.417131 1.439653 1.304520 1.409434 1.492143 1.180243 1.736527 1.516840 1.707680 1.390616 1.359952 1.280628 1.466300 1.910299 1.662742 1.428708 1.944318 1.648235 1.487170 1.320173 1.415634 1.699348 1.663074 1.625435 1.881839 1.665699 1.530400 1.725112 1.854996 1.669977 1.954861 2.011395 1.838582 1.942539 2.048437 1.868091 2.231138 2.328348 2.000751 2.197427 2.274388 1.994924 2.236181 2.254440 2.090837 2.309417 2.147969 1.977687 2.988460 2.130209 1.851127 2.484765 2.172230 2.092053 2.491969 2.131806 2.451623 2.156370 2.401694 2.702671 2.639747 2.194023 2.473437 2.262775 2.246501 2.109207 1.859453 2.434477 2.392924 2.320967 2.126936 2.503584 2.436234 2.578622 3.074268 2.580412 2.694774 2.762829 2.881102 3.055218 2.803369 2.808987 2.897604 2.878937 2.888690 2.929407 2.892568 2.935527 2.762694 2.914025 2.920624 2.936848 2.824160 2.998005 2.916273 2.867681 3.027158 2.637049 2.727469 2.849992 2.761570 2.909328 2.769912 2.942830 2.749800 3.118476 2.722348 2.939607 2.936662 3.194030 3.058373 3.330809 2.962546 3.257377 4.718110 4.600666 5.174674 5.102326 5.343416 57.410226 57.422396 57.405063 57.399838 57.408344 57.404142 57.400489 57.406093 57.408767 57.393625 57.373426 57.396423 57.386908 57.386402 57.383762 80.063843 105.854800 105.853399 105.846645 105.844216 105.838600 1.006615614275D+03 PT4466S 2018-03-24T13:48:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 -0.233813 -0.431554 -0.192592 -0.425211 -0.207810 -0.062646 -0.029091 -0.483736 -0.452184 -0.540925 -0.556910 -0.383029 0.178473 0.103220 0.242201 0.124900 -0.351791 -0.324961 -0.220160 -0.222997 0.084504 0.231746 0.213836 0.298555 0.208128 0.219610 0.236014 0.245862 0.229266 0.259596 0.225183 0.247275 0.372209 0.257731 0.270787 0.241499 0.242105 0.386709 0.00000 -14.02914 -10.04893 -10.03774 -9.95290 -9.95039 -9.94989 -9.93437 -9.93354 -9.93323 -9.93254 -9.92879 -9.90817 -9.90139 -9.89701 -9.88664 -9.88491 -1.02553 -1.01115 -0.95284 -0.94495 -0.93510 -0.81000 -0.79212 -0.74609 -0.72236 -0.71617 -0.67328 -0.66848 -0.62970 -0.61224 -0.58260 -0.56211 -0.55573 -0.52318 -0.50557 -0.49418 -0.47146 -0.46442 -0.44297 -0.44107 -0.43387 -0.42144 -0.41524 -0.41253 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85927 0.94973 0.90644 1.04273 1.14866 1.22172 0.25188 0.32195 0.42622 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38 O O 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 -0.261006 -0.455350 -0.227723 -0.429001 -0.233164 -0.082684 -0.042236 -0.460529 -0.444101 -0.536221 -0.543921 -0.362126 0.204609 0.152825 0.217471 0.139109 -0.341850 -0.330086 -0.217264 -0.217495 0.105028 0.226996 0.210410 0.272385 0.205611 0.222496 0.238433 0.256097 0.223807 0.269954 0.222392 0.249605 0.362800 0.262372 0.275228 0.239607 0.240131 0.387389 0.00000 -1.30853119e+00 7.91043496e-01 -4.93587800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3260 2.0106 -1.2546 4.0839 -105.8768 -107.8617 -127.1810 1.1906 1.8311 4.7153 7.7630 5.7781 -13.5412 1.1906 1.8311 4.7153 -124.0443 -20.7327 23.1681 -31.3248 3.6803 -14.5885 -2.0217 5.6699 5.5887 -14.9133 -7354.6241 -1376.4327 -444.8979 -530.0437 -93.4969 -38.4528 5.4294 -211.4460 -50.3193 -1532.0968 -1548.7414 -354.6330 -12.6689 -30.9118 -17.9146 0 -1011.3762564 5.333E-9 3.515E-5 5.7716168,4.2959015,-10.0675183,0.8851716,1.3613607,3.5056805 C01 [X(C15H17N1O5)] -1.3085312 0.7910435 -0.4935878 @ 0.000067313 0.000036085 0.000006336 0.000003503 0.000090753 0.000018989 0.000012648 0.000002595 -0.000016496 0.000001211 -0.000022828 0.000016488 -0.000015231 -0.000048841 0.000022197 -0.000063135 -0.000039186 -0.000011246 -0.000062059 -0.000023504 0.000063887 0.000070313 0.000003176 -0.000021451 0.000031787 0.000014425 -0.000022678 0.000010972 -0.000049408 0.000022396 -0.000003206 -0.000017790 0.000028202 0.000069995 0.000003282 0.000015424 0.000012948 0.000050602 -0.000000911 -0.000149500 0.000006459 0.000024169 0.000067029 -0.000120612 -0.000016476 0.000043715 -0.000007323 0.000060370 -0.000049657 0.000054726 -0.000022360 -0.000034981 0.000025684 0.000012376 0.000029335 -0.000001766 0.000005114 0.000015893 -0.000019824 -0.000005270 -0.000044242 0.000114787 -0.000086179 -0.000008034 0.000006749 -0.000018625 -0.000019901 0.000004567 0.000009158 -0.000025104 -0.000006366 -0.000003535 -0.000006450 -0.000016505 -0.000009238 0.000007258 -0.000002087 0.000002180 0.000003865 0.000001359 0.000008407 -0.000010229 0.000004728 -0.000004668 0.000004479 0.000005098 -0.000013494 0.000012474 -0.000000438 -0.000005641 -0.000007131 0.000007189 -0.000017327 -0.000026944 0.000010329 -0.000029595 0.000017553 -0.000046969 -0.000002042 0.000005048 -0.000010613 -0.000015963 0.000007511 -0.000005957 0.000003681 0.000009106 0.000000611 -0.000013776 0.000005919 -0.000006571 0.000007580 0.000015928 0.000003383 0.000010018 274.1641999999998 AuxInfo=1/0/N:20,19,18,17,8,9,10,11,12,7,13,16,15,21,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:38OOO1OO1N2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s7;s8;s9;s1s7;s6s10s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000280702 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:20,19,18,17,8,9,10,11,12,7,13,16,15,21,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:38OOO1OO1N2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s7;s8;s9;s1s7;s6s10s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10424.inp" -scrdir="/scratch/" chk=000280702-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 000280702 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 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000064 0.095648 0.028007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.709436e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1652.3713308182 244 572 244 77 77 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 0 274.1641999999998 AuxInfo=1/0/N:20,19,18,17,8,9,10,11,12,7,13,16,15,21,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:38OOO1OO1N2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s7;s8;s9;s1s7;s6s10s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.066277 0.000000 2.340879 6.808458 0.000000 5.457727 9.608505 4.226128 0.000000 3.779865 7.591267 2.960923 2.319682 0.000000 6.101596 1.487138 5.657758 8.163590 6.168538 0.000000 2.492640 5.007834 3.711345 6.767818 4.566207 4.212237 0.000000 3.083205 4.717369 3.503778 5.839589 3.543954 3.564867 1.552108 0.000000 3.855389 4.007301 4.858746 8.157718 5.937687 3.646670 1.555227 2.549289 0.000000 3.932525 3.731020 3.470001 6.004476 3.903334 2.408099 2.586935 1.553222 2.995605 0.000000 4.582465 2.762274 4.861597 8.312021 6.193015 2.531342 2.600414 3.009897 1.556232 2.588727 0.000000 1.496655 5.804492 2.800483 6.470822 4.555299 5.026561 1.541348 2.587597 2.534815 3.213305 3.182889 0.000000 4.836850 2.314351 4.609824 7.505392 5.417219 1.314981 2.969004 2.532598 2.527179 1.517111 1.517135 3.714870 0.000000 1.394464 7.386538 1.252456 4.283507 2.923135 6.262231 3.420279 3.461060 4.782608 3.952486 5.175030 2.468677 5.106077 0.000000 2.385395 8.811646 2.446298 3.698907 3.009231 7.626273 4.633848 4.599463 6.095749 5.250257 6.627670 3.782996 6.508947 1.503723 0.000000 3.610159 9.375074 3.105198 2.401908 2.450712 8.063313 5.535779 5.128312 7.032001 5.676489 7.472375 4.923184 7.087868 2.559286 1.425793 0.000000 2.880550 9.801875 3.535649 4.842004 4.380539 8.720067 5.329190 5.623926 6.729696 6.394677 7.408932 4.312268 7.525386 2.508838 1.414455 2.451907 0.000000 4.785810 10.789130 4.432139 2.788042 3.638670 9.469121 6.835793 6.479676 8.353859 7.083233 8.861402 6.188863 8.501033 3.843527 2.457150 1.416756 2.820450 0.000000 4.263055 11.157922 4.746946 5.042549 5.135197 10.029788 6.665518 6.872789 8.097296 7.666677 8.805463 5.714833 8.865339 3.812829 2.455884 2.833488 1.412649 2.443213 0.000000 5.051471 11.606598 5.107862 4.192543 4.839548 10.365914 7.325968 7.244611 8.826057 7.965936 9.455384 6.523495 9.298203 4.334427 2.839123 2.455756 2.446755 1.411154 1.412783 0.000000 4.088256 8.679229 3.134555 1.402303 1.252385 7.274655 5.431694 4.623113 6.866253 4.975726 7.142460 5.127868 6.473185 2.998723 2.537195 1.493292 3.821775 2.512587 4.320323 3.811220 0.000000 2.643420 5.859271 4.363401 7.022955 4.842506 5.111678 1.108918 2.171212 2.172607 3.521591 3.531521 2.141148 3.943631 3.774795 4.720427 5.630527 5.247376 6.815027 6.496549 7.194630 5.653061 0.000000 3.989742 4.689336 4.570040 6.405776 4.094155 3.605127 2.166093 1.108073 2.812692 2.180200 3.402229 3.511616 2.839133 4.452976 5.449176 5.864012 6.448988 7.151773 7.630964 7.944082 5.254788 2.419946 0.000000 2.732183 5.705975 3.023277 4.820801 2.515108 4.445837 2.206198 1.104168 3.519447 2.179295 4.018194 2.809857 3.476872 2.832298 3.746758 4.115599 4.869630 5.442822 6.027047 6.272506 3.577651 2.556849 1.776849 0.000000 4.073398 4.695152 5.345299 8.882994 6.727865 4.569515 2.203942 3.517713 1.108333 4.006849 2.189345 2.718613 3.479431 5.164183 6.435944 7.523054 6.858308 8.788435 8.224099 9.100719 7.549688 2.548096 3.825250 4.376391 0.000000 4.631652 3.949460 5.706243 8.629491 6.336625 3.687484 2.171272 2.816417 1.107092 3.393070 2.176638 3.473254 2.833729 5.573359 6.796656 7.632097 7.462018 8.933401 8.782904 9.450556 7.360224 2.425121 2.626217 3.830505 1.778102 0.000000 4.738970 3.955725 4.000477 5.745039 3.757412 2.479751 3.536552 2.196756 3.969257 1.103508 3.513504 4.225689 2.156502 4.554996 5.695321 5.859084 6.955720 7.225035 8.134410 8.253179 4.902506 4.341513 2.480387 2.539761 5.027198 4.172529 0.000000 3.570270 4.311500 2.593954 5.565785 3.678578 3.076025 2.903807 2.181129 3.466347 1.108447 2.941157 2.958937 2.159356 3.331420 4.692164 5.161116 5.839028 6.573329 7.116158 7.430135 4.563403 3.908873 3.086198 2.464718 4.309721 4.123089 1.776348 0.000000 4.355923 3.393241 4.421864 8.214407 6.252077 3.165670 2.929972 3.482645 2.198165 2.930825 1.109473 2.936552 2.145304 4.847661 6.340549 7.267235 7.051920 8.640118 8.459549 9.167880 7.061550 3.934462 4.134474 4.325049 2.493796 3.094293 3.920870 2.854888 0.000000 5.621863 2.287378 5.938020 9.373119 7.244604 2.680300 3.546935 3.978969 2.200109 3.513939 1.102082 4.183585 2.158648 6.265367 7.717982 8.573660 8.460345 9.961811 9.861742 10.542501 8.222827 4.347228 4.175732 5.033847 2.555432 2.472248 4.299456 3.936259 1.778868 0.000000 2.066532 6.296591 3.663406 7.401800 5.571117 5.733388 2.189767 3.540676 2.750184 4.188444 3.547048 1.103552 4.426871 3.220826 4.369295 5.649124 4.572591 6.807954 5.946436 6.937533 6.048874 2.487853 4.336818 3.832432 2.468337 3.701072 5.241709 3.957587 3.209060 4.381439 0.000000 2.120803 5.414906 2.335419 6.371160 4.582630 4.625727 2.216735 2.854311 2.881234 2.911507 2.951562 1.103446 3.363203 2.516761 3.988003 5.041138 4.652284 6.358244 6.056200 6.788580 5.130149 3.089930 3.891521 3.112332 3.152365 3.912466 3.924261 2.349933 2.412192 3.972763 1.808786 0.000000 7.906691 0.990985 7.506655 10.026133 8.079630 1.939925 5.865677 5.405194 4.935348 4.344941 3.732572 6.703315 3.077940 8.142103 9.537120 9.998724 10.591782 11.405315 11.924047 12.295485 9.191376 6.695487 5.283327 6.341452 5.658802 4.784927 4.341074 4.948193 4.342213 3.266754 7.247668 6.289882 0.000000 2.622409 9.607805 3.733391 5.810130 5.071857 8.653841 5.050902 5.640870 6.323568 6.439539 7.063545 3.895457 7.397549 2.690774 2.166681 3.438719 1.093924 3.914334 2.181383 3.440921 4.696937 4.944000 6.487933 5.063757 6.287379 7.108322 7.146179 5.893376 6.650330 8.062470 3.907969 4.308088 10.456895 0.000000 5.721479 11.323267 5.158242 2.429923 3.881781 9.945232 7.608874 7.074054 9.127229 7.603258 9.576348 7.076138 9.073780 4.717740 3.440688 2.165817 3.913565 1.093288 3.439380 2.182549 2.699225 7.604617 7.671196 5.998821 9.642759 9.650522 7.596113 7.129474 9.401019 10.674647 7.768731 7.200840 11.870910 5.007419 0.000000 4.940554 11.951800 5.639535 6.111207 6.206400 10.888667 7.346172 7.716662 8.717031 8.560236 9.493672 6.336257 9.683624 4.679796 3.444498 3.928565 2.175122 3.437628 1.095115 2.180260 5.414456 7.103521 8.464557 6.931991 8.722788 9.413390 9.094809 8.010840 9.112406 10.517785 6.396708 6.729140 12.755116 2.510786 4.349232 0.000000 6.122706 12.689651 6.174926 4.833201 5.767524 11.435222 8.391974 8.300343 9.897089 9.033475 10.548057 7.600785 10.381169 5.428119 3.933977 3.445641 3.440711 2.175064 2.180516 1.094879 4.683945 8.215101 8.963130 7.309572 10.155629 10.502233 9.283081 8.502859 10.259868 11.634301 7.978645 7.875841 13.368042 4.349238 2.515865 2.516362 0.000000 5.938157 9.313542 4.612119 0.995109 2.383281 7.840972 6.917120 5.806019 8.228475 5.838197 8.287397 6.795606 7.326380 4.813895 4.458834 3.258985 5.693250 3.753661 5.986365 5.163744 1.962891 7.225117 6.269324 4.843400 9.044998 8.621671 5.403455 5.498183 8.271497 9.308375 7.795612 6.651258 9.643617 6.613664 3.340531 7.064040 5.792915 0.000000 C15H17NO5 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 0 274.1641999999998 AuxInfo=1/0/N:20,19,18,17,8,9,10,11,12,7,13,16,15,21,14,6,4,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:38OOO1OO1N2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s7;s8;s9;s1s7;s6s10s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6808657 0.1469986 0.1275549 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= 12880 NPrTT= 66195 LenC2= 10993 LenP2D= 35057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.98D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1010.96571503022 -1011.07934784265 -0.113632812426 -1011.13065396964 -0.051306126995 -1010.51637439279 0.614279576853 -1011.33295038184 -0.816575989048 -1011.36849420396 -0.035543822120 -1011.37564173818 -0.007147534219 -1011.37608992990 -0.000448191721 -1011.37615495921 -0.000065029310 -1011.37616509668 -0.000010137473 -1011.37624080786 -0.000075711185 -1011.37624078159 0.000000026279 -1011.37624109873 -0.000000317147 -1011.37624128393 -0.000000185195 -1011.37624132847 -0.000000044538 -1011.37624133077 -0.000000002303 -1011.37624133105 -0.000000000283 -1011.37624133114 -0.000000000093 -1011.37624133112 0.000000000029 -1011.37624133 19 1.006615628811e+03 -5.669225081303e+03 1.998861880342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085245. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.37D+02 9.07D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.98D+02 2.61D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.59D-01 8.21D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.75D-04 1.96D-03. 84 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 6.75D-08 3.61D-05. 9 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.31D-12 5.25D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.26D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.806 13.864 191.342 -5.371 0.390 107.677 441.864 33.202 372.318 -10.369 -9.507 195.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3326.800S 2018-03-24T14:02:38.000+01:00 -18.81897 -18.81031 -18.77841 -18.77487 -18.76559 -14.02913 -10.04892 -10.03775 -9.95291 -9.95039 -9.94989 -9.93438 -9.93355 -9.93323 -9.93255 -9.92878 -9.90818 -9.90139 -9.89700 -9.88664 -9.88491 -1.02552 -1.01116 -0.95283 -0.94495 -0.93511 -0.81000 -0.79211 -0.74609 -0.72236 -0.71617 -0.67328 -0.66848 -0.62970 -0.61224 -0.58260 -0.56211 -0.55573 -0.52318 -0.50557 -0.49419 -0.47146 -0.46442 -0.44297 -0.44107 -0.43387 -0.42143 -0.41524 -0.41253 -0.40799 -0.40220 -0.40002 -0.38586 -0.37900 -0.37236 -0.36531 -0.35831 -0.35133 -0.34458 -0.34052 -0.33340 -0.33226 -0.32573 -0.31606 -0.30432 -0.29923 -0.28776 -0.28342 -0.27629 -0.27031 -0.25637 -0.25410 -0.25329 -0.24218 -0.23218 -0.21162 -0.19702 -0.10546 -0.07426 -0.03441 -0.02446 -0.01674 0.03061 0.03263 0.04631 0.07771 0.08178 0.09046 0.09297 0.09640 0.11625 0.11928 0.12341 0.12612 0.13132 0.13820 0.14087 0.14513 0.15297 0.15718 0.16484 0.17620 0.18168 0.18409 0.18753 0.19612 0.20015 0.20807 0.21174 0.21818 0.22358 0.22716 0.23298 0.23906 0.25045 0.25782 0.26177 0.26980 0.27608 0.28159 0.28698 0.28815 0.29127 0.29918 0.31181 0.31829 0.33212 0.33553 0.34298 0.34701 0.35288 0.35780 0.36223 0.36563 0.37900 0.38208 0.38721 0.39215 0.40007 0.41483 0.41580 0.42123 0.42492 0.43681 0.43906 0.44966 0.45487 0.46351 0.47243 0.47877 0.48731 0.49283 0.50289 0.50498 0.51919 0.53502 0.54631 0.55558 0.55975 0.56968 0.58997 0.59335 0.59973 0.60495 0.61592 0.62767 0.64479 0.64761 0.66528 0.67450 0.68921 0.69762 0.70395 0.72006 0.73598 0.75101 0.76649 0.79200 0.80641 0.83737 0.84348 0.85932 0.86080 0.88390 0.88978 0.89749 0.90470 0.91500 0.94941 0.95157 0.95934 0.98339 0.98876 0.99975 1.01258 1.02131 1.03164 1.05133 1.08846 1.09545 1.09725 1.12804 1.14397 1.15588 1.18293 1.20199 1.21981 1.22839 1.25058 1.27105 1.28836 1.30671 1.32979 1.35768 1.38499 1.44074 1.45472 1.47961 1.58356 1.58903 1.67811 1.74507 1.78707 22.25545 22.43266 22.46397 22.51857 22.52736 22.55527 22.57620 22.61650 22.64049 22.65459 22.66766 22.67700 22.67952 22.69981 22.75944 31.50059 41.44503 41.45285 41.51604 41.53023 41.57296 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 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 -0.260981 -0.455367 -0.227708 -0.429015 -0.233178 -0.082732 -0.042394 -0.460396 -0.443936 -0.536360 -0.543964 -0.362366 0.204800 0.152812 0.217438 0.138992 -0.341811 -0.330030 -0.217260 -0.217508 0.105129 0.227024 0.210406 0.272381 0.205613 0.222460 0.238438 0.256130 0.223761 0.269947 0.222454 0.249687 0.362802 0.262393 0.275213 0.239609 0.240142 0.387375 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C C C C C C C C -0.260981 -0.092565 -0.227708 -0.041640 -0.233178 -0.082732 0.184630 0.022391 -0.015863 -0.041792 -0.050256 0.109775 0.204800 0.152812 0.217438 0.138992 -0.079418 -0.054817 0.022348 0.022634 0.105129 0.00000 -1.30295202e+00 -8.06852364e-01 4.83244071e-01 2.63806043e+02 1.38637528e+01 1.91341528e+02 -5.37121372e+00 3.90303192e-01 1.07676766e+02 -5.0057 -3.9087 -0.0005 -0.0003 0.0004 7.4394 17.6127 26.4424 38.4823 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 16.7777 26.3326 38.4310 55.4173 63.0533 80.1932 104.5562 122.9972 137.8744 171.6440 174.4363 205.7733 261.7704 264.3544 280.8728 303.0076 317.2331 333.7039 367.0029 377.5450 396.2074 403.3503 413.4432 424.3852 479.6296 522.9213 525.4667 552.1691 582.7114 594.2643 598.5711 647.1242 672.8028 680.7272 703.7866 740.1568 752.9848 775.7737 780.9010 787.4441 790.3958 793.9656 851.9268 893.2252 904.4380 905.7370 946.0257 961.9013 970.9892 975.4039 993.1576 1003.4189 1005.0461 1035.1047 1046.7902 1057.4041 1099.8816 1109.7319 1119.5438 1138.6041 1156.5703 1161.7512 1178.8881 1191.2885 1228.0031 1236.1432 1246.5962 1257.3954 1275.3563 1282.9324 1305.7986 1316.5310 1319.6381 1326.4311 1341.2263 1352.4497 1364.1644 1372.8896 1381.2469 1427.0499 1455.9990 1463.3992 1463.8732 1477.6187 1479.6838 1487.2856 1583.5169 1598.6501 1618.7750 1623.8953 1645.5248 2971.8574 2974.9104 2982.4073 2987.8265 2999.5533 3023.2219 3038.6547 3063.9273 3070.7535 3083.3839 3094.8936 3140.1636 3156.8088 3171.7335 3181.8412 3526.1959 3575.5298 5.4014 6.2903 7.5008 6.7330 4.6290 6.2892 4.1999 4.2707 6.9708 8.7056 4.9858 4.2815 3.0420 4.4900 5.4158 3.6556 3.0868 7.6243 1.7672 2.1386 5.1232 3.1992 1.6050 2.8415 3.5784 3.7272 4.1346 3.8531 4.7101 1.4189 3.7024 5.1328 3.0195 4.1081 3.7874 5.4624 3.1776 3.1169 1.6130 2.3701 2.2907 3.7473 6.2072 3.1696 2.0326 2.0855 1.7632 2.0348 2.0435 1.4188 2.2161 3.0287 1.6743 3.6812 2.3412 2.3553 1.2141 1.9492 1.7591 1.6638 1.4701 1.7819 1.0684 1.3180 1.3829 3.0122 1.3295 1.3611 1.4610 1.4494 1.2475 1.6081 2.5685 1.5067 1.4805 1.3926 1.5775 1.4093 10.8761 2.1409 1.0937 1.0867 1.0883 1.7978 1.3564 1.0840 7.1997 6.5229 7.1487 9.6647 9.1891 1.0682 1.0673 1.0668 1.0662 1.0759 1.0576 1.1000 1.0965 1.0972 1.0928 1.1079 1.0865 1.0915 1.0957 1.0983 1.0641 1.0674 0.0009 0.0026 0.0065 0.0122 0.0108 0.0238 0.0271 0.0381 0.0781 0.1511 0.0894 0.1068 0.1228 0.1849 0.2517 0.1978 0.1830 0.5002 0.1402 0.1796 0.4738 0.3067 0.1616 0.3015 0.4850 0.6005 0.6726 0.6922 0.9423 0.2952 0.7816 1.2664 0.8053 1.1216 1.1053 1.7631 1.0615 1.1052 0.5795 0.8659 0.8431 1.3918 2.6543 1.4900 0.9796 1.0080 0.9297 1.1092 1.1351 0.7953 1.2879 1.7967 0.9964 2.3238 1.5115 1.5516 0.8654 1.4143 1.2990 1.2709 1.1587 1.4170 0.8748 1.1021 1.2287 2.7119 1.2172 1.2679 1.4001 1.4056 1.2533 1.6422 2.6353 1.5619 1.5692 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