Gaussian 09 GINC-KIMIK2021 CBGUSER 000258533 EM64L-G09RevD.01 22-Feb-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 278.1528999999998 0 1 AuxInfo=1/0/N:20,21,18,19,17,13,15,16,14,11,9,8,10,12,7,6,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:38OOOOOONCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s15;s7s14;s15;s16;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s17;s6;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16682.inp" -scrdir="/scratch/" chk=000258533.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 000258533 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 11 12 12 14 8 29 9 30 10 31 13 33 16 17 34 9 10 22 11 23 12 24 13 25 26 27 28 15 17 16 18 19 32 20 35 21 36 21 37 38 1.4489 1.4397 1.4381 1.378 1.4258 0.9867 1.4169 0.9912 1.4348 0.9841 1.4287 0.9799 1.4011 1.4132 1.0002 1.5489 1.543 1.1173 1.5465 1.1166 1.5479 1.1169 1.5373 1.1122 1.1062 1.1072 1.1084 1.4409 1.3873 1.438 1.407 1.4128 1.0754 1.3827 1.0881 1.3816 1.0844 1.4222 1.088 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 9 10 13 16 16 17 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 27 2 2 15 14 14 16 7 7 15 7 7 14 15 15 20 16 16 21 18 18 21 19 19 20 1 2 3 4 5 6 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 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 12 14 29 30 31 33 17 34 34 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 9 13 25 13 25 25 2 10 26 10 26 26 11 27 28 27 28 28 15 17 17 16 18 18 15 19 19 14 32 32 20 35 35 21 36 36 21 37 37 20 38 38 117.2093 116.4704 109.4536 110.4932 110.1926 110.4186 108.8182 126.2306 124.9199 105.8409 109.9956 108.6168 111.4223 111.1763 109.6881 113.2013 109.9842 102.7792 107.4928 110.1365 113.3346 103.8599 107.4583 110.0612 113.3401 111.0598 110.7575 108.4777 103.018 108.8698 112.7535 112.199 111.0282 103.3947 115.0062 108.6955 102.2558 111.9004 114.8629 109.7612 110.6694 103.4859 111.0049 112.1886 109.4994 121.3184 129.1487 109.4477 105.5053 134.9044 119.5869 108.3187 130.2235 121.4567 107.9023 123.2004 128.8962 118.5662 119.5998 121.8336 117.2203 120.8618 121.9177 121.3336 120.2095 118.4566 121.8348 119.8377 118.3273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 12 12 12 11 11 11 14 14 14 12 12 29 29 29 30 30 30 31 31 31 33 33 33 17 17 34 34 16 16 34 34 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 4 4 4 8 8 8 23 23 23 5 5 5 8 8 8 24 24 24 1 1 1 9 9 9 25 25 25 2 2 17 17 2 2 15 15 14 14 18 18 14 14 16 16 7 7 15 15 15 15 35 35 16 16 36 36 18 18 37 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 12 12 12 12 12 12 14 14 8 8 8 9 9 9 10 10 10 13 13 13 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 13 25 2 10 26 1 10 26 15 17 9 10 22 8 11 23 8 12 24 11 27 28 15 19 15 19 14 32 14 32 4 11 23 4 11 23 4 11 23 5 12 24 5 12 24 5 12 24 1 13 25 1 13 25 1 13 25 1 2 26 1 2 26 1 2 26 6 27 28 6 27 28 6 27 28 16 18 16 18 7 32 7 32 7 19 7 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 58.6728 178.3957 -63.6847 -155.1426 -44.5415 85.821 -70.2544 169.9834 46.5446 -144.5622 39.1643 177.3832 -62.1353 57.9233 67.639 -52.6168 -173.592 -164.1454 75.4985 -45.1902 -72.0978 50.7638 167.98 0.8686 -179.5219 178.905 -1.4855 -0.879 178.7659 -178.9473 0.6975 56.1132 177.778 -58.311 -63.4347 58.2301 -177.8589 173.8747 -64.4606 59.4504 82.1657 -161.538 -36.1029 -160.7821 -44.4858 80.9493 -37.2414 79.0548 -155.51 59.9288 -53.5054 -179.7624 -63.7229 -177.157 56.586 174.3353 60.9012 -65.3558 150.1775 -98.5439 22.8787 36.0227 147.3014 -91.276 -89.5742 21.7045 143.1271 103.3577 -19.3056 -142.177 -139.917 97.4198 -25.4516 -13.0346 -135.6978 101.4308 -176.9561 2.3453 -0.0203 179.2812 177.1712 -2.447 0.5469 -179.0712 -0.52 179.8295 -179.9511 0.3984 -179.6881 0.0901 -0.4622 179.3161 -179.6883 0.4931 -0.1229 -179.9414 0.272 -179.9304 -179.5011 0.2966 -0.0773 -179.9446 179.7392 -0.128 0.0028 179.872 -179.7983 0.0709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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= 11128 LenP2D= 35499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.24D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00479 0.00532 0.00574 0.00915 0.01087 0.01256 0.01342 0.01468 0.01585 0.01721 0.01753 0.01821 0.01947 0.01966 0.02023 0.02071 0.02136 0.02159 0.02204 0.02658 0.02779 0.03057 0.03176 0.03901 0.03933 0.04651 0.04792 0.04964 0.05157 0.05193 0.05782 0.06069 0.06181 0.06445 0.06588 0.06993 0.07002 0.08613 0.09247 0.10941 0.11133 0.11721 0.13443 0.13775 0.15451 0.15859 0.15992 0.15999 0.16000 0.16000 0.16006 0.16079 0.16103 0.16502 0.16820 0.17222 0.18669 0.19206 0.20542 0.21969 0.22029 0.22533 0.22934 0.24248 0.24481 0.24810 0.25762 0.26777 0.27096 0.28184 0.28289 0.30043 0.31849 0.31893 0.31974 0.32342 0.32776 0.32938 0.33011 0.34764 0.34781 0.35020 0.35044 0.35316 0.35407 0.36252 0.36807 0.37353 0.39765 0.40867 0.40970 0.41213 0.41425 0.41879 0.42213 0.42846 0.43691 0.44158 0.46707 0.47296 0.47518 0.47965 0.49271 0.50133 0.50398 0.50608 0.51265 RFO step: Lambda=-8.65705810D-08. 1 2 0.00087965 0.00000064 0.00000053 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D104 D105 D106 D107 D108 2.83120 2.79557 2.70691 2.66905 2.74567 1.87686 2.76506 1.87887 2.77154 1.87169 2.77124 1.87651 2.64252 2.65947 1.92178 2.92732 2.91590 2.10950 2.92765 2.08524 2.90319 2.09687 2.89731 2.10050 2.10755 2.09299 2.08319 2.72613 2.63645 2.72255 2.68170 2.67095 2.05444 2.65874 2.06865 2.66230 2.07043 2.69883 2.06998 2.07041 1.92718 2.03123 1.86787 1.87767 1.89970 1.86098 1.91429 2.19276 2.17602 1.91542 1.94013 1.92240 1.94155 1.87832 1.86446 1.98569 1.92267 1.82850 1.87532 1.90430 1.94860 1.84006 1.94843 1.93194 1.92045 1.92811 1.89486 1.86333 1.83297 1.89515 2.01568 1.93652 1.91341 1.89349 1.90941 1.90063 1.88130 1.93110 1.94709 1.92746 1.94947 1.84625 1.91798 1.92054 1.90077 2.13045 2.25426 1.89847 1.85307 2.34131 2.08880 1.87703 2.28047 2.12568 1.88185 2.12465 2.27635 2.06918 2.10286 2.11112 2.05088 2.12175 2.11055 2.11371 2.09017 2.07930 2.11812 2.08291 2.08216 1.18450 -2.95011 -0.90448 3.11892 -1.11623 1.01596 -1.29489 2.92236 0.78906 -2.89231 0.25243 -3.01494 -0.85971 1.20335 1.27562 -0.83122 -2.92926 -3.05562 1.14264 -0.97034 -1.01678 1.12331 -3.09429 0.00675 -3.13408 3.13250 -0.00834 -0.01082 3.10568 -3.13675 -0.02025 1.02741 -3.12259 -1.00716 -1.12699 1.00620 3.12163 3.11941 -1.03059 1.08484 1.09947 -3.08034 -0.98835 -3.04350 -0.94012 1.15187 -0.99826 1.10512 -3.08607 1.07399 -0.95626 3.13605 -1.09786 -3.12811 0.96420 3.09794 1.06769 -1.12319 3.00554 -1.22196 0.90144 0.96882 3.02450 -1.13528 -1.14323 0.91245 3.03585 0.94148 -1.21693 2.97329 2.98883 0.83042 -1.26254 -1.09165 3.03312 0.94016 3.13777 -0.00395 -0.00639 3.13506 -3.13387 0.03576 0.01054 -3.10301 -0.00023 3.14069 3.14147 -0.00079 -3.14100 -0.00779 0.00045 3.13365 3.14152 0.00145 0.00077 -3.13930 -0.00013 3.13864 -3.13329 0.00548 -0.00044 -3.13985 3.13964 0.00023 0.00013 3.13954 -3.13866 0.00075 0.00000 -0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 0.00007 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00003 0.00015 -0.00009 -0.00006 0.00010 -0.00003 -0.00004 0.00010 -0.00024 -0.00018 0.00009 0.00000 0.00016 0.00015 0.00008 0.00016 0.00015 -0.00021 -0.00003 -0.00015 0.00000 0.00018 0.00002 -0.00016 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00030 0.00008 0.00020 0.00005 -0.00007 -0.00005 0.00008 -0.00004 0.00030 0.00074 0.00014 -0.00021 -0.00024 -0.00024 0.00023 0.00044 0.00027 0.00029 0.00041 0.00024 -0.00172 -0.00180 -0.00172 0.00039 -0.00007 -0.00011 -0.00057 0.00000 -0.00012 0.00049 0.00037 0.00039 0.00014 0.00032 0.00040 0.00015 0.00033 0.00039 0.00015 0.00033 0.00056 0.00043 0.00052 0.00044 0.00030 0.00039 0.00052 0.00039 0.00047 -0.00060 -0.00021 -0.00055 -0.00036 0.00003 -0.00031 -0.00047 -0.00008 -0.00042 -0.00042 -0.00036 -0.00062 -0.00026 -0.00020 -0.00046 -0.00026 -0.00019 -0.00046 0.00188 0.00177 0.00191 0.00146 0.00135 0.00149 0.00181 0.00169 0.00183 0.00013 -0.00003 0.00062 0.00047 0.00014 0.00028 -0.00040 -0.00026 -0.00061 -0.00020 -0.00048 -0.00008 0.00023 0.00018 0.00005 0.00001 0.00058 0.00035 0.00007 -0.00017 -0.00003 -0.00002 0.00002 0.00003 -0.00004 -0.00014 0.00019 0.00009 0.00002 0.00012 0.00001 0.00011 0.00009 -0.00021 0.00018 -0.00005 0.00001 -0.00004 0.00018 0.00002 -0.00011 -0.00003 0.00002 -0.00007 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00006 -0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00003 0.00013 0.00002 0.00013 0.00039 -0.00002 0.00000 0.00000 -0.00019 0.00006 0.00000 0.00005 0.00016 -0.00007 -0.00017 -0.00011 0.00005 0.00001 0.00003 0.00021 -0.00011 -0.00006 0.00008 0.00005 -0.00006 0.00009 -0.00028 -0.00017 0.00006 -0.00002 0.00020 0.00019 0.00002 0.00024 0.00012 -0.00015 -0.00007 -0.00016 0.00000 0.00022 -0.00002 -0.00021 0.00006 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00021 -0.00006 0.00010 0.00022 0.00020 0.00023 0.00011 -0.00011 0.00023 0.00042 -0.00020 -0.00014 -0.00018 -0.00023 0.00019 0.00038 0.00016 0.00029 0.00033 0.00020 -0.00190 -0.00202 -0.00197 0.00049 -0.00007 -0.00008 -0.00064 0.00006 -0.00014 0.00062 0.00041 0.00038 0.00014 0.00041 0.00041 0.00016 0.00044 0.00037 0.00012 0.00040 0.00078 0.00068 0.00078 0.00061 0.00050 0.00061 0.00079 0.00068 0.00079 -0.00066 -0.00025 -0.00065 -0.00039 0.00003 -0.00038 -0.00055 -0.00014 -0.00054 -0.00076 -0.00068 -0.00097 -0.00062 -0.00054 -0.00083 -0.00063 -0.00056 -0.00085 0.00174 0.00161 0.00176 0.00127 0.00114 0.00128 0.00168 0.00155 0.00169 0.00037 0.00006 0.00087 0.00057 -0.00004 0.00019 -0.00059 -0.00036 -0.00082 -0.00032 -0.00057 -0.00007 0.00038 0.00026 0.00005 -0.00007 0.00070 0.00044 0.00007 -0.00018 -0.00003 -0.00006 0.00009 0.00006 -0.00006 -0.00014 0.00020 0.00011 0.00004 0.00012 0.00006 0.00015 2.83129 2.79535 2.70709 2.66900 2.74568 1.87682 2.76523 1.87890 2.77143 1.87166 2.77126 1.87644 2.64248 2.65951 1.92178 2.92731 2.91591 2.10946 2.92761 2.08525 2.90325 2.09685 2.89732 2.10045 2.10753 2.09300 2.08320 2.72614 2.63648 2.72258 2.68170 2.67097 2.05442 2.65875 2.06865 2.66230 2.07043 2.69884 2.06998 2.07042 1.92723 2.03120 1.86801 1.87769 1.89984 1.86137 1.91427 2.19277 2.17602 1.91522 1.94018 1.92240 1.94160 1.87848 1.86439 1.98553 1.92255 1.82854 1.87533 1.90432 1.94882 1.83995 1.94837 1.93202 1.92049 1.92805 1.89495 1.86305 1.83280 1.89520 2.01566 1.93671 1.91359 1.89351 1.90966 1.90076 1.88115 1.93102 1.94693 1.92746 1.94969 1.84623 1.91777 1.92060 1.90073 2.13047 2.25427 1.89844 1.85309 2.34130 2.08879 1.87704 2.28048 2.12567 1.88187 2.12467 2.27630 2.06921 2.10282 2.11113 2.05089 2.12174 2.11056 2.11369 2.09018 2.07931 2.11813 2.08291 2.08215 1.18471 -2.95016 -0.90438 3.11915 -1.11603 1.01619 -1.29478 2.92225 0.78929 -2.89189 0.25223 -3.01509 -0.85989 1.20312 1.27581 -0.83085 -2.92910 -3.05533 1.14297 -0.97014 -1.01868 1.12129 -3.09625 0.00724 -3.13416 3.13242 -0.00897 -0.01076 3.10553 -3.13613 -0.01984 1.02779 -3.12246 -1.00675 -1.12658 1.00636 3.12207 3.11978 -1.03047 1.08524 1.10025 -3.07966 -0.98757 -3.04289 -0.93962 1.15248 -0.99747 1.10580 -3.08529 1.07332 -0.95651 3.13539 -1.09825 -3.12808 0.96382 3.09739 1.06756 -1.12373 3.00478 -1.22264 0.90047 0.96820 3.02396 -1.13611 -1.14387 0.91189 3.03500 0.94323 -1.21531 2.97505 2.99010 0.83156 -1.26126 -1.08997 3.03467 0.94185 3.13814 -0.00389 -0.00552 3.13563 -3.13391 0.03595 0.00995 -3.10337 -0.00105 3.14037 3.14090 -0.00087 -3.14061 -0.00753 0.00050 3.13358 -3.14096 0.00189 0.00085 -3.13948 -0.00016 3.13859 -3.13320 0.00554 -0.00050 -3.13999 3.13984 0.00034 0.00017 3.13966 -3.13860 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.005215 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.217773e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 11 12 12 14 8 29 9 30 10 31 13 33 16 17 34 9 10 22 11 23 12 24 13 25 26 27 28 15 17 16 18 19 32 20 35 21 36 21 37 38 1.4982 1.4794 1.4324 1.4124 1.4529 0.9932 1.4632 0.9943 1.4666 0.9905 1.4665 0.993 1.3984 1.4073 1.017 1.5491 1.543 1.1163 1.5492 1.1035 1.5363 1.1096 1.5332 1.1115 1.1153 1.1076 1.1024 1.4426 1.3952 1.4407 1.4191 1.4134 1.0872 1.4069 1.0947 1.4088 1.0956 1.4282 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 8 9 10 13 16 16 17 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 27 2 2 15 14 14 16 7 7 15 7 7 14 15 15 20 16 16 21 18 18 21 19 19 20 1 2 3 4 5 6 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 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 12 14 29 30 31 33 17 34 34 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 9 13 25 13 25 25 2 10 26 10 26 26 11 27 28 27 28 28 15 17 17 16 18 18 15 19 19 14 32 32 20 35 35 21 36 36 21 37 37 20 38 38 110.4192 116.381 107.0213 107.5827 108.8451 106.6265 109.6807 125.636 124.6766 109.7453 111.161 110.1452 111.2424 107.6196 106.8259 113.7718 110.1608 104.7652 107.4481 109.1082 111.6468 105.4275 111.6366 110.692 110.0334 110.4726 108.5678 106.761 105.0214 108.584 115.49 110.9542 109.6301 108.4891 109.4014 108.8983 107.7905 110.6437 111.5603 110.4354 111.6966 105.7825 109.8922 110.0388 108.9063 122.0656 129.1597 108.7746 106.1732 134.1472 119.6796 107.546 130.6615 121.7925 107.8218 121.7335 130.4255 118.5552 120.4848 120.9583 117.5066 121.5675 120.9258 121.1067 119.7579 119.1352 121.3593 119.3418 119.2988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 12 12 12 11 11 11 14 14 14 12 12 29 29 29 30 30 30 31 31 31 33 33 33 17 17 34 34 16 16 34 34 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 4 4 4 8 8 8 23 23 23 5 5 5 8 8 8 24 24 24 1 1 1 9 9 9 25 25 25 2 2 17 17 2 2 15 15 14 14 18 18 14 14 16 16 7 7 15 15 15 15 35 35 16 16 36 36 18 18 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 11 11 11 12 12 12 12 12 12 14 14 8 8 8 9 9 9 10 10 10 13 13 13 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 13 25 2 10 26 1 10 26 15 17 9 10 22 8 11 23 8 12 24 11 27 28 15 19 15 19 14 32 14 32 4 11 23 4 11 23 4 11 23 5 12 24 5 12 24 5 12 24 1 13 25 1 13 25 1 13 25 1 2 26 1 2 26 1 2 26 6 27 28 6 27 28 6 27 28 16 18 16 18 7 32 7 32 7 19 7 19 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 67.8668 -169.0286 -51.8226 178.7011 -63.9553 58.2105 -74.192 167.4388 45.2096 -165.7171 14.4631 -172.7435 -49.258 68.9468 73.0877 -47.6255 -167.834 -175.0744 65.4683 -55.5966 -58.2572 64.361 -177.2897 0.387 -179.5698 179.479 -0.4778 -0.6198 177.9422 -179.7225 -1.1605 58.866 -178.9114 -57.7058 -64.5718 57.6509 178.8564 178.7288 -59.0486 62.157 62.9949 -176.4904 -56.6282 -174.3795 -53.8648 65.9974 -57.196 63.3187 -176.819 61.535 -54.7896 179.6822 -62.9028 -179.2274 55.2444 177.4989 61.1743 -64.3538 172.2048 -70.013 51.6488 55.5092 173.2913 -65.0468 -65.5024 52.2797 173.9416 53.943 -69.7247 170.3572 171.2474 47.5798 -72.3383 -62.5472 173.7852 53.8671 179.7813 -0.2265 -0.3663 179.6259 -179.5575 2.0491 0.6038 -177.7896 -0.0132 179.9482 179.9931 -0.0454 -179.9658 -0.4465 0.0257 179.545 -180.0041 0.0831 0.0443 -179.8684 -0.0075 179.8309 -179.5244 0.314 -0.0254 -179.9002 179.888 0.0132 0.0075 179.8824 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1528999999998 AuxInfo=1/0/N:20,21,18,19,17,13,15,16,14,11,9,8,10,12,7,6,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:38OOOOOONCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s15;s7s14;s15;s16;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s17;s6;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258406 0.000000 4.153403 4.605347 0.000000 2.833274 3.960416 2.795914 0.000000 3.656032 3.103998 2.977239 4.391131 0.000000 3.191346 5.401371 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7.029973 9.860794 10.776955 9.378395 8.661698 6.268408 6.789935 8.440201 6.032395 2.513781 4.358309 0.000000 8.247583 6.371724 11.122445 10.697577 8.629935 9.487731 4.697675 10.085552 10.505087 8.673312 9.632046 7.666285 10.216889 5.326406 3.918618 3.410340 5.690499 3.450874 2.167461 2.184362 1.095615 10.191444 11.545581 8.702034 9.668096 7.744640 10.459482 11.192821 10.930011 9.841777 7.855701 6.730426 8.584775 5.077008 4.357346 2.508818 2.497627 0.000000 0.5651562 0.1647292 0.1357460 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= 235 235 235 235 235 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= 12880 NPrTT= 66195 LenC2= 11084 LenP2D= 35273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.86D-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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1048.08222921237 -1048.12235853839 -0.040129326026 -1048.39945363495 -0.277095096555 -1048.41611380873 -0.016660173777 -1048.42339762233 -0.007283813602 -1048.42675873895 -0.003361116618 -1048.42682036667 -0.000061627724 -1048.42682903320 -0.000008666525 -1048.42684714237 -0.000018109172 -1048.42684743146 -0.000000289091 -1048.42684756216 -0.000000130704 -1048.42684779269 -0.000000230526 -1048.42684780250 -0.000000009811 -1048.42684780297 -0.000000000474 -1048.42684780315 -0.000000000182 -1048.42684780317 -0.000000000019 -1048.42684780 16 1.044540354901e+03 -5.944308579949e+03 2.106295280827e+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. -1.54320711e+00 -1.52926968e-01 1.13168024e+00 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 8 7 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 -0.008794511 0.006987261 -0.004974164 0.002100994 -0.016755684 -0.001490442 0.015144065 -0.014434577 -0.014453346 -0.006326096 0.004985276 -0.028823405 0.001500829 -0.025079387 0.009902931 0.004826579 0.020893266 0.020468761 0.011272717 -0.017839828 -0.007806471 0.000391782 0.009265125 -0.001705763 0.008885236 -0.004249584 0.024682506 0.006746615 0.011170542 0.011083443 0.014486146 0.006659194 -0.004953170 -0.000688115 -0.002220563 -0.019510823 0.013338303 -0.001031596 -0.005390062 -0.014848233 0.001358310 -0.001266424 -0.000195041 0.016134421 0.005818534 -0.002134423 0.002872927 0.002244060 -0.011333330 0.001534035 0.001932796 0.015761451 -0.002259633 -0.000486534 0.011219123 0.014938771 0.006681529 -0.014666681 -0.004907468 -0.002296453 -0.010302247 -0.015334672 -0.007003807 -0.007830067 0.006380321 0.000304070 -0.008562946 -0.002793576 0.007119742 0.001746257 0.009130379 0.004537250 0.005547570 0.002797980 -0.002288876 0.001132314 -0.005962583 0.002438240 0.001582709 -0.005250601 -0.003962614 -0.004467658 -0.005323978 -0.001491233 -0.000523297 -0.003354313 0.001102374 -0.001455044 0.000860571 0.000630606 -0.004259056 -0.002756664 -0.000202109 0.003710733 0.005411352 0.001421012 -0.007224239 -0.000296352 0.003960745 -0.006694073 0.012432036 0.005814268 0.002187513 -0.004013770 -0.002005664 -0.005906329 0.004673502 0.002162121 -0.001424947 -0.004510843 -0.002110947 -0.003944601 -0.000109597 -0.000082682 0.028823405 0.008909570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.45487690990 -1048.45490508822 -0.000028178313 -1048.45490480889 0.000000279331 -1048.45490529998 -0.000000491094 -1048.45490531456 -0.000000014577 -1048.45490532720 -0.000000012638 -1048.45490532767 -0.000000000474 -1048.45490532768 -0.000000000009 -1048.45490532771 -0.000000000028 -1048.45490533 9 1.043658180153e+03 -5.914985637405e+03 2.091848389898e+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. (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 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 -18.817468 -18.801585 -18.789356 -18.766559 -18.764326 -18.763921 -14.053473 -10.028236 -9.976853 -9.976155 -9.970874 -9.970356 -9.964025 -9.954354 -9.948907 -9.943827 -9.914877 -9.913627 -9.909324 -9.908175 -9.903605 -1.014919 -0.965896 -0.960290 -0.939454 -0.929192 -0.926237 -0.907247 -0.770856 -0.738567 -0.731254 -0.711258 -0.676443 -0.661779 -0.645541 -0.613839 -0.574826 -0.571207 -0.550964 -0.545590 -0.535529 -0.506001 -0.496417 -0.486173 -0.478181 -0.470735 -0.456814 -0.448726 -0.437328 -0.432353 -0.428533 -0.411189 -0.393441 -0.392081 -0.389090 -0.386780 -0.383441 -0.377886 -0.371926 -0.359562 -0.332156 -0.329692 -0.322834 -0.313779 -0.310160 -0.306070 -0.301608 -0.299850 -0.284363 -0.282074 -0.262499 -0.248888 -0.241834 -0.234123 -0.225844 -0.218972 -0.209833 -0.181717 -0.053641 -0.018839 -0.002704 0.012952 0.026198 0.034735 0.042458 0.057254 0.064896 0.068286 0.073730 0.081499 0.099646 0.107291 0.109764 0.113198 0.120462 0.126158 0.127366 0.130369 0.131797 0.140680 0.145324 0.151491 0.154427 0.158990 0.166382 0.174062 0.180314 0.187170 0.198271 0.200546 0.206678 0.215167 0.218232 0.225815 0.238627 0.243672 0.255013 0.266740 0.269039 0.278814 0.293809 0.300975 0.304304 0.312495 0.317126 0.321130 0.321652 0.335013 0.340312 0.348901 0.352857 0.361982 0.362506 0.363770 0.371915 0.380134 0.388056 0.391315 0.395112 0.400955 0.409702 0.415878 0.420363 0.425634 0.433906 0.436813 0.446187 0.457582 0.465479 0.477806 0.487452 0.501458 0.504050 0.522738 0.529547 0.549434 0.569167 0.576886 0.581474 0.606974 0.620726 0.624833 0.634874 0.654007 0.656458 0.669037 0.698883 0.704278 0.727467 0.737948 0.761448 0.768000 0.774763 0.782904 0.794436 0.812920 0.831502 0.835154 0.844246 0.860559 0.879979 0.887454 0.896387 0.905378 0.917979 0.928060 0.934987 0.940489 0.959541 0.964989 0.973077 0.979224 0.983704 0.997358 1.025898 1.046468 1.062567 1.076400 1.102991 1.120179 1.130987 1.137636 1.145278 1.153080 1.165045 1.177950 1.190627 1.206926 1.233290 1.235087 1.249658 1.272849 1.295801 1.376131 1.442827 1.450682 1.470022 1.649746 1.668161 1.716646 1.762922 1.777061 1.869460 22.287662 22.395153 22.500011 22.506751 22.545071 22.555955 22.569700 22.589053 22.620734 22.621748 22.636341 22.674688 22.719949 22.785256 31.492349 41.480090 41.485892 41.514204 41.521187 41.544908 41.575789 29.115711 29.117112 29.118091 29.117854 29.118938 29.117748 22.045529 15.959212 15.957028 15.957974 15.958735 15.957988 15.955136 15.958289 15.954377 15.955910 15.952212 15.955445 15.955275 15.956743 15.956437 2.389495 2.422435 2.492906 2.565085 2.605421 2.657372 1.851876 1.568271 1.776131 1.783522 1.743758 1.679029 1.701624 1.755951 1.762909 1.490742 1.725547 1.653106 1.395580 1.713418 1.490422 1.342874 1.606205 1.394597 1.573044 1.557618 1.745003 1.321757 1.767438 1.378616 1.600509 1.305043 1.300485 1.456899 1.511877 1.538925 1.434314 1.507141 1.659756 1.962608 1.742595 1.887600 1.861293 1.918635 1.682036 1.278156 2.171906 2.110402 2.226073 2.247352 2.201912 1.412091 2.275700 2.260929 2.326649 1.279731 1.614982 1.451935 1.575658 1.952001 1.970063 1.829746 1.508323 1.834717 1.773040 1.683277 1.350404 1.948050 1.992646 1.375324 1.834967 1.575122 1.737597 1.731987 1.547608 1.458044 1.427829 1.558706 1.762229 1.948153 1.364343 1.600461 1.579718 1.770547 2.057765 2.072680 1.815389 1.677059 1.692465 1.264656 1.535556 1.922782 1.610181 2.072038 2.219069 2.009416 1.405795 1.480857 1.613089 1.495624 1.715892 1.538966 1.633914 1.573302 1.558498 1.629389 1.840214 1.997480 1.795980 1.769134 1.712993 2.310571 1.764409 2.046584 1.952436 2.020116 1.838889 1.838071 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PT4594.500S 2018-02-22T02:15:57.000+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 O N 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 -0.290680 -0.255798 -0.403913 -0.398475 -0.440415 -0.422787 -0.418382 -0.142668 -0.180744 -0.230465 -0.045190 -0.052048 -0.406262 0.204069 0.124593 0.235041 -0.323854 -0.399374 -0.348248 -0.250270 -0.206744 0.227910 0.264527 0.289802 0.233538 0.252548 0.217689 0.249509 0.352117 0.347999 0.358826 0.282584 0.338380 0.302204 0.247133 0.236098 0.226467 0.225281 0.00000 -18.76392 -14.05347 -10.02824 -9.97685 -9.97615 -9.97087 -9.97036 -9.96402 -9.95435 -9.94891 -9.94383 -9.91488 -9.91363 -9.90932 -9.90817 -9.90360 -1.01492 -0.96590 -0.96029 -0.93945 -0.92919 -0.92624 -0.90725 -0.77086 -0.73857 -0.73125 -0.71126 -0.67644 -0.66178 -0.64554 -0.61384 -0.57483 -0.57121 -0.55096 -0.54559 -0.53553 -0.50600 -0.49642 -0.48617 -0.47818 -0.47074 -0.45681 -0.44873 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280.0375 -401.7878 -173.2132 13.5918 -151.8215 -1517.4767 -1418.9624 -394.5771 77.3748 -28.5806 -99.8071 0 -1048.4549053 4.584E-9 2.256E-5 -3.5876645,1.0433626,2.5443019,-2.6248497,3.9332957,5.0609068 C01 [X(C14H17N1O6)] -1.392128 -0.0754894 1.0050449 @ 0.000019900 -0.000044347 -0.000020132 -0.000029108 -0.000007603 -0.000010936 -0.000014947 0.000006543 0.000017196 -0.000011339 -0.000010185 -0.000034889 0.000007116 0.000051388 -0.000025763 -0.000012406 -0.000052338 -0.000016089 -0.000031846 -0.000020290 0.000019065 0.000010914 0.000004521 0.000018876 0.000026274 0.000026120 0.000023234 -0.000057582 -0.000050030 -0.000008912 -0.000006779 0.000006427 0.000067449 0.000040075 0.000076181 0.000001905 -0.000011260 0.000056251 -0.000008108 0.000013289 0.000016899 -0.000056522 0.000015499 -0.000031646 0.000042880 0.000019301 0.000043314 -0.000022672 0.000013530 -0.000003048 0.000032351 -0.000020160 -0.000015599 0.000014712 -0.000023548 -0.000011315 -0.000015914 0.000013755 -0.000016791 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AuxInfo=1/0/N:20,21,18,19,17,13,15,16,14,11,9,8,10,12,7,6,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:38OOOOOONCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s15;s7s14;s15;s16;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s17;s6;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000258533 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1528999999998 0 1 AuxInfo=1/0/N:20,21,18,19,17,13,15,16,14,11,9,8,10,12,7,6,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:38OOOOOONCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s15;s7s14;s15;s16;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s17;s6;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18128.inp" -scrdir="/scratch/" chk=000258533-Freq.chk nprocshared=4 mem=3GB #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 000258533 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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| 0.000302 0.000067 0.069554 0.026157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.176258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1731.0241514869 244 572 244 78 78 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 0 278.1528999999998 AuxInfo=1/0/N:20,21,18,19,17,13,15,16,14,11,9,8,10,12,7,6,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:38OOOOOONCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s15;s7s14;s15;s16;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s17;s6;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363127 0.000000 4.203116 4.864228 0.000000 2.871325 4.527770 2.947054 0.000000 3.764586 2.961698 2.852239 4.422562 0.000000 2.750172 4.804955 6.238193 4.284559 6.343159 0.000000 4.482016 3.649009 8.108900 7.322979 6.210758 5.082175 0.000000 2.879642 3.761921 1.452946 2.523469 2.394993 4.951039 6.760983 0.000000 2.446119 4.210934 2.455896 1.463205 3.790578 3.872636 6.819315 1.549068 0.000000 2.461427 2.399343 2.471968 3.080022 1.466635 5.085102 5.769145 1.543029 2.551979 0.000000 1.498207 3.696522 3.790562 2.470569 4.205657 2.463996 5.581889 2.497789 1.549246 2.932001 0.000000 1.479351 1.432435 3.814592 3.576840 2.484515 4.049776 4.304965 2.522956 2.937682 1.536299 2.445329 0.000000 2.405407 4.756780 5.054133 2.995368 5.701636 1.466476 5.989893 3.916248 2.606773 4.360786 1.533190 3.736587 0.000000 2.999805 1.412398 6.152415 5.609633 4.163627 4.783389 2.264704 4.931589 5.217914 3.708382 4.341126 2.417577 5.152349 0.000000 4.389339 2.497876 7.328717 6.874803 5.066608 6.052487 2.290364 6.211225 6.592103 4.857173 5.772294 3.755630 6.524792 1.442605 0.000000 5.110807 3.658825 8.438017 7.814969 6.250862 6.179508 1.398360 7.206691 7.443835 5.988712 6.391803 4.693793 6.939865 2.305338 1.440711 0.000000 3.108908 2.535746 6.743685 5.964284 5.041208 4.057226 1.407331 5.377719 5.415766 4.456653 4.212036 2.951761 4.761224 1.395152 2.307180 2.293801 0.000000 5.362089 3.185854 7.768132 7.519809 5.349563 7.288292 3.628282 6.843356 7.381941 5.358204 6.785777 4.584205 7.623255 2.635660 1.419096 2.472682 3.710306 0.000000 6.502549 4.940653 9.753936 9.161915 7.440910 7.477325 2.555148 8.564574 8.840049 7.290418 7.800862 6.062306 8.304694 3.658594 2.493792 1.413404 3.680939 2.888195 0.000000 6.678802 4.570060 9.161558 8.892371 6.678100 8.398326 4.181365 8.240835 8.768650 6.758592 8.106767 5.952398 8.865289 3.839911 2.429423 2.805036 4.667177 1.406948 2.473574 0.000000 7.161015 5.284238 10.055884 9.622918 7.603197 8.478931 3.766909 9.000361 9.410927 7.599166 8.545278 6.572404 9.161872 4.232677 2.823216 2.412846 4.654119 2.468872 1.408828 1.428158 0.000000 3.257772 4.077352 2.115267 3.450812 2.567997 5.036592 6.680332 1.116298 2.166240 2.150408 2.688569 2.750226 4.141448 5.062129 6.360222 7.229520 5.332765 7.095543 8.587893 8.455579 9.113223 0.000000 3.428409 5.272887 2.683135 2.044893 4.565821 4.280046 7.710305 2.176318 1.103464 3.500248 2.208854 3.943462 2.905604 6.232659 7.630005 8.422929 6.315018 8.454613 9.829490 9.838744 10.450349 2.497446 0.000000 2.739635 2.574400 2.719760 2.818153 2.128927 5.402479 6.142304 2.193144 2.855892 1.109615 3.400234 2.162662 4.626290 3.970361 4.983230 6.219496 4.879464 5.301297 7.465306 6.695964 7.647321 3.085787 3.850355 0.000000 2.131102 3.942960 4.061590 3.438514 4.221215 2.740019 5.443285 2.706738 2.206211 3.225181 1.111539 2.614685 2.175139 4.423432 5.859665 6.357958 4.114198 6.956379 7.764119 8.241623 8.589752 2.418558 2.597743 3.973371 0.000000 2.121568 2.102887 4.187808 4.321311 2.713737 4.133427 4.105786 2.834248 3.357977 2.205288 2.666255 1.115265 3.977450 2.616826 3.940621 4.661528 2.800180 4.907454 6.028412 6.196126 6.666107 2.597586 4.185991 3.104779 2.346699 0.000000 2.723314 5.003371 5.161177 2.583152 6.013932 2.139665 6.498459 4.205541 2.777607 4.580128 2.175531 4.134549 1.107564 5.509638 6.811329 7.321927 5.292418 7.794089 8.652903 9.037751 9.415164 4.683151 3.118392 4.581400 3.092386 4.625057 0.000000 3.377523 5.712616 5.341487 3.508446 6.323977 2.060382 6.829530 4.320827 2.965410 5.061251 2.173518 4.569897 1.102375 6.108879 7.504300 7.862988 5.626576 8.634523 9.229696 9.878146 10.139673 4.390127 2.845695 5.418202 2.471471 4.649273 1.798098 0.000000 4.691051 4.889124 0.993192 3.810042 2.385244 6.928496 8.216445 1.985529 3.303647 2.545972 4.476705 3.997192 5.846733 6.195020 7.257339 8.425250 6.907055 7.569718 9.684718 8.931097 9.888962 2.411244 3.613114 2.843342 4.631488 4.301406 6.004432 6.186986 0.000000 2.386059 3.832881 3.405017 0.994257 4.235070 4.119512 6.659741 2.797983 2.002113 2.822797 2.536515 3.124937 3.070808 4.895918 6.086823 7.056062 5.349059 6.686295 8.366890 8.037122 8.779932 3.760876 2.862734 2.356579 3.576795 4.036784 2.590397 3.842207 4.113837 0.000000 4.079778 2.670469 3.723049 5.010832 0.990455 6.744030 5.917193 3.270519 4.542018 2.017537 4.807354 2.709823 6.244903 3.813354 4.478386 5.747687 4.882762 4.561199 6.838696 5.850895 6.859841 3.502406 5.410956 2.367086 4.874510 3.025664 6.506997 6.972881 3.218806 4.649782 0.000000 2.723002 3.004171 6.485969 5.564550 5.172521 3.144192 2.184486 5.054627 4.892085 4.428756 3.524880 2.901858 3.936664 2.257318 3.374290 3.320364 1.087164 4.758394 4.664394 5.752582 5.712978 4.923343 5.680241 4.955920 3.320599 2.604074 4.608201 4.707541 6.768214 5.078628 5.220688 0.000000 2.305871 4.096802 6.246871 4.283084 6.010812 0.993005 4.326361 4.926959 4.008002 4.759864 2.599326 3.588835 1.992474 3.979655 5.184418 5.334208 3.316629 6.398125 6.620625 7.484227 7.578111 5.111645 4.637561 4.985044 2.999075 3.806219 2.404760 2.872526 6.859513 3.893535 6.279899 2.556770 0.000000 5.123275 4.590837 8.858805 7.976392 7.072735 5.223589 1.016964 7.467347 7.420007 6.598577 6.071519 5.094619 6.307431 3.241507 3.274516 2.155629 2.154843 4.558320 2.922189 4.941781 4.284355 7.309404 8.237549 7.021923 5.849685 4.788493 6.878494 7.058141 9.011563 7.360425 6.840627 2.559329 4.561411 0.000000 5.292068 3.020844 7.181446 7.109377 4.784865 7.512680 4.478468 6.418198 7.066002 4.883400 6.695664 4.409723 7.640967 2.980643 2.188225 3.470230 4.269861 1.094680 3.982850 2.182288 3.464804 6.775389 8.146349 4.692179 6.949707 4.883445 7.730630 8.655647 6.920473 6.283750 3.920644 5.231439 6.648911 5.458595 0.000000 7.201237 5.850689 10.620814 9.939363 8.363314 7.838028 2.900915 9.374009 9.570151 8.176648 8.422311 6.866896 8.806690 4.498061 3.492517 2.195327 4.228932 3.983800 1.095625 3.469131 2.184431 9.332684 10.518572 8.404613 8.322520 6.740414 9.203134 9.680414 10.587387 9.167657 7.812306 5.084677 7.027188 2.881802 5.078444 0.000000 7.507499 5.319552 9.678245 9.528710 7.168149 9.362290 5.275849 8.878778 9.484357 7.357410 8.945479 6.723251 9.749380 4.778203 3.426376 3.900141 5.709841 2.170077 3.453381 1.095387 2.182388 9.147531 10.564966 7.202118 9.123722 7.029973 9.860794 10.776955 9.378396 8.661698 6.268409 6.789935 8.440201 6.032395 2.513780 4.358309 0.000000 8.247583 6.371723 11.122445 10.697577 8.629935 9.487731 4.697675 10.085552 10.505087 8.673311 9.632047 7.666284 10.216889 5.326406 3.918618 3.410340 5.690499 3.450874 2.167461 2.184362 1.095615 10.191444 11.545581 8.702033 9.668096 7.744640 10.459482 11.192821 10.930011 9.841777 7.855701 6.730426 8.584775 5.077008 4.357345 2.508818 2.497626 0.000000 C14H17NO6 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 0 278.1528999999998 AuxInfo=1/0/N:20,21,18,19,17,13,15,16,14,11,9,8,10,12,7,6,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3/rA:38OOOOOONCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s15;s7s14;s15;s16;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s17;s6;s7;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5651562 0.1647291 0.1357460 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= 11084 LenP2D= 35273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.86D-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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1048.13573048936 -1048.16266325854 -0.026932769184 -1048.42567967661 -0.263016418065 -1048.44507185382 -0.019392177218 -1048.45144581380 -0.006373959972 -1048.45496185120 -0.003516037400 -1048.45503305907 -0.000071207875 -1048.45504244933 -0.000009390255 -1048.45493470858 0.000107740744 -1048.45493822841 -0.000003519822 -1048.45493694438 0.000001284025 -1048.45493867357 -0.000001729185 -1048.45493870782 -0.000000034259 -1048.45493870809 -0.000000000269 -1048.45493870818 -0.000000000090 -1048.45493870820 -0.000000000015 -1048.45493871 16 1.043658087774e+03 -5.914985615982e+03 2.091848438013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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= 3.72D+02 1.18D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.03D+02 2.13D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.58D-01 7.31D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.84D-04 1.30D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.96D-08 1.64D-05. 8 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.30D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.52D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.888 -11.750 176.144 9.452 -21.206 113.245 393.161 -25.311 339.272 21.686 -72.108 209.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4297.500S 2018-02-22T02:33:58.000+01:00 -18.81747 -18.80161 -18.78935 -18.76657 -18.76433 -18.76393 -14.05346 -10.02824 -9.97685 -9.97616 -9.97088 -9.97035 -9.96402 -9.95436 -9.94891 -9.94381 -9.91487 -9.91362 -9.90932 -9.90817 -9.90360 -1.01492 -0.96590 -0.96029 -0.93946 -0.92919 -0.92624 -0.90724 -0.77085 -0.73856 -0.73125 -0.71126 -0.67644 -0.66177 -0.64554 -0.61384 -0.57482 -0.57121 -0.55096 -0.54559 -0.53553 -0.50600 -0.49641 -0.48617 -0.47818 -0.47074 -0.45681 -0.44873 -0.43732 -0.43235 -0.42853 -0.41119 -0.39344 -0.39208 -0.38909 -0.38678 -0.38344 -0.37789 -0.37192 -0.35956 -0.33216 -0.32969 -0.32283 -0.31378 -0.31016 -0.30607 -0.30160 -0.29985 -0.28437 -0.28208 -0.26250 -0.24889 -0.24183 -0.23413 -0.22585 -0.21898 -0.20983 -0.18171 -0.05364 -0.01884 -0.00270 0.01294 0.02621 0.03474 0.04246 0.05725 0.06489 0.06829 0.07373 0.08150 0.09966 0.10730 0.10976 0.11320 0.12046 0.12616 0.12737 0.13037 0.13180 0.14068 0.14533 0.15149 0.15443 0.15900 0.16639 0.17406 0.18032 0.18717 0.19827 0.20054 0.20667 0.21517 0.21824 0.22582 0.23863 0.24367 0.25501 0.26677 0.26905 0.27881 0.29381 0.30099 0.30432 0.31249 0.31714 0.32113 0.32166 0.33501 0.34030 0.34890 0.35286 0.36199 0.36251 0.36378 0.37190 0.38014 0.38803 0.39135 0.39510 0.40096 0.40972 0.41589 0.42037 0.42561 0.43394 0.43680 0.44616 0.45759 0.46547 0.47780 0.48744 0.50144 0.50405 0.52278 0.52956 0.54941 0.56916 0.57691 0.58146 0.60697 0.62073 0.62482 0.63488 0.65400 0.65645 0.66904 0.69887 0.70427 0.72747 0.73794 0.76142 0.76802 0.77477 0.78290 0.79444 0.81295 0.83150 0.83517 0.84423 0.86056 0.87998 0.88745 0.89638 0.90539 0.91797 0.92806 0.93499 0.94050 0.95954 0.96498 0.97309 0.97922 0.98368 0.99737 1.02591 1.04647 1.06259 1.07641 1.10301 1.12017 1.13099 1.13764 1.14526 1.15306 1.16503 1.17796 1.19063 1.20693 1.23328 1.23509 1.24966 1.27285 1.29580 1.37611 1.44283 1.45067 1.47004 1.64974 1.66814 1.71664 1.76292 1.77706 1.86942 22.28767 22.39515 22.50001 22.50675 22.54507 22.55596 22.56970 22.58905 22.62074 22.62175 22.63634 22.67469 22.71995 22.78526 31.49236 41.48009 41.48589 41.51419 41.52118 41.54491 41.57578 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 O N 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 -0.295124 -0.258789 -0.422819 -0.415410 -0.454943 -0.443204 -0.425422 -0.075064 -0.135352 -0.204285 -0.085529 -0.012489 -0.364105 0.210958 0.117878 0.252547 -0.321497 -0.392633 -0.346818 -0.247228 -0.209806 0.196234 0.254652 0.250099 0.224206 0.218000 0.223295 0.219792 0.358892 0.341395 0.366320 0.282901 0.358869 0.310286 0.245307 0.231501 0.223595 0.223787 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 O N C C C C C C C C C C C C C C -0.295124 -0.258789 -0.063927 -0.074015 -0.088623 -0.084335 -0.115137 0.121170 0.119300 0.045814 0.138677 0.205511 0.078982 0.210958 0.117878 0.252547 -0.038596 -0.147326 -0.115317 -0.023632 0.013981 0.00000 1.40321456e+00 2.40130771e-01 -9.62503310e-01 2.45888158e+02 -1.17498258e+01 1.76143827e+02 9.45224561e+00 -2.12055661e+01 1.13244503e+02 -2.5921 -0.0004 0.0003 0.0006 7.0044 11.9813 27.8360 38.3700 44.5969 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 26.9384 38.2776 44.5390 83.6610 94.3590 102.2274 125.5730 146.8504 168.1540 191.2213 215.2620 220.6044 228.0090 254.7280 279.2216 326.7069 337.6688 359.3480 382.2813 393.0301 414.7677 419.9480 429.2109 441.3570 451.7526 466.0778 483.9498 502.8500 525.6972 571.2486 572.9118 587.2573 607.5205 623.6960 664.6819 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