Gaussian 09 GINC-KIMIK2028 CBGUSER 000211443 EM64L-G09RevD.01 19-Nov-2017 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 258.20939999999985 0 1 AuxInfo=1/0/N:19,20,21,15,16,6,7,17,18,14,10,8,11,9,4,5,12,13,3,2,1/E:(1,2)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s8;s3;s5;s2;s1s11;s10s13;s9;s9;s12s15;s12s16;s2;s2;s1;s6;s8;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3494.inp" -scrdir="/scratch/" chk=000211443.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 000211443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 13 21 12 19 20 4 5 10 6 8 7 11 7 22 24 9 23 15 16 14 25 13 26 17 18 14 27 17 28 18 29 30 31 32 33 34 35 36 37 38 39 40 1.3785 1.4473 1.4277 1.4897 1.4897 1.4809 1.4326 1.3883 1.4916 1.3414 1.4778 1.3859 1.3537 1.0768 1.0744 1.4673 1.0947 1.4056 1.4043 1.3998 1.0886 1.4094 1.0822 1.4155 1.4144 1.4069 1.087 1.3911 1.0902 1.3921 1.0908 1.0877 1.0876 1.101 1.1045 1.1023 1.101 1.1023 1.1046 1.0937 1.0979 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 12 12 19 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 9 8 8 15 3 3 14 5 5 13 2 2 17 1 1 11 10 10 13 9 9 17 9 9 18 12 12 15 12 12 16 2 2 2 32 32 33 2 2 2 35 35 36 1 1 1 38 38 39 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 19 20 20 5 10 10 6 8 8 7 11 11 7 22 22 6 24 24 9 23 23 15 16 16 14 25 25 13 26 26 17 18 18 11 14 14 13 27 27 17 28 28 18 29 29 15 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.0197 116.2703 116.2893 111.3135 107.6791 131.8067 120.5135 105.0834 126.9807 127.9322 107.9298 121.519 130.5511 110.3701 121.6568 127.9655 108.9364 122.7794 128.2836 125.1033 120.2433 114.6532 119.8247 121.3529 118.8086 118.9729 121.0543 119.9729 116.5893 121.1666 122.2442 120.5262 120.6586 118.4961 124.7726 112.3619 122.8655 119.5397 121.1509 119.3093 120.8543 119.6523 119.4902 120.877 119.5417 119.5788 120.4819 120.4048 119.106 120.4741 120.4684 119.0495 113.8422 109.4779 109.4136 108.544 108.5499 106.769 113.8566 109.413 109.4594 108.5429 108.566 106.7573 110.3452 101.7699 110.3469 110.9848 111.9665 110.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 13 19 19 20 20 12 12 12 20 20 20 12 12 12 19 19 19 5 5 10 10 4 4 10 10 4 4 5 5 3 3 8 8 3 3 6 6 3 3 11 11 3 3 7 7 4 4 22 22 4 4 23 23 8 8 16 16 8 8 15 15 3 3 25 25 5 5 26 26 2 2 18 18 2 2 17 17 1 1 11 11 9 9 28 28 9 9 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 21 21 21 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 7 7 7 7 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 11 14 38 39 40 17 18 17 18 32 33 34 32 33 34 35 36 37 35 36 37 6 8 6 8 7 11 7 11 14 25 14 25 7 22 7 22 9 23 9 23 6 24 6 24 13 26 13 26 5 24 5 24 15 16 15 16 17 28 17 28 18 29 18 29 13 27 13 27 1 14 1 14 15 30 15 30 16 31 16 31 10 27 10 27 12 30 12 30 12 31 12 31 0.0053 179.9977 -62.1421 179.9913 62.1224 26.6689 -159.9157 160.7701 -25.8145 64.1921 -57.484 -174.1715 -72.0903 166.2336 49.5461 -64.1175 174.2457 57.5833 72.1559 -49.4809 -166.1433 -0.3375 -179.6804 179.9574 0.6145 0.3364 -179.7865 -179.9187 -0.0416 179.7396 -0.246 0.0657 -179.9199 0.219 -178.8572 179.5536 0.4773 -178.4787 1.7152 2.3257 -177.4804 -0.2032 179.5457 179.9347 -0.3164 -0.0018 -179.997 179.8443 -0.1509 -0.016 -179.7472 178.9866 -0.7446 -129.1068 52.2597 50.7089 -127.9246 -179.7398 0.9102 -1.0716 179.5785 179.3451 -0.072 0.6981 -178.719 -0.0473 179.973 179.9383 -0.0413 -179.988 0.0203 0.0071 -179.9845 173.0991 -5.9139 -0.4565 -179.4695 -173.4604 5.4953 0.0864 179.0421 -179.9885 -0.0084 0.0041 179.9841 0.962 179.9877 -179.6869 -0.6613 -0.2162 -179.1866 179.2007 0.2303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69133 LenC2= 10846 LenP2D= 34478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00272 0.00508 0.00674 0.01067 0.01273 0.01359 0.01383 0.01682 0.01719 0.01753 0.01789 0.01793 0.01894 0.01960 0.01982 0.02005 0.02033 0.02040 0.02049 0.02054 0.02090 0.02101 0.02106 0.02128 0.02131 0.02163 0.02177 0.02211 0.02359 0.04030 0.06943 0.06971 0.07109 0.07244 0.09926 0.10583 0.14417 0.15845 0.15960 0.15964 0.15979 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16031 0.16039 0.16076 0.16122 0.16307 0.16505 0.21988 0.22470 0.22818 0.22946 0.23470 0.23583 0.23958 0.24500 0.24650 0.24792 0.24989 0.25122 0.25242 0.26826 0.28463 0.30366 0.32550 0.32898 0.33105 0.33202 0.33433 0.33453 0.33501 0.33578 0.33629 0.33934 0.33940 0.34315 0.34336 0.34391 0.34526 0.34800 0.34975 0.35086 0.35130 0.35245 0.35443 0.35864 0.36478 0.37130 0.37202 0.39347 0.40077 0.41025 0.41384 0.42645 0.43124 0.43938 0.44776 0.44950 0.46018 0.46889 0.47041 0.48921 0.49616 0.51532 0.51971 0.59423 RFO step: Lambda=-5.65292460D-08. 1 2 3 0.00190937 0.00000159 0.00000000 0.00000129 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.66293 2.76298 2.63726 2.77629 2.77670 2.80778 2.70914 2.66567 2.79064 2.62028 2.77791 2.66878 2.61881 2.05934 2.06526 2.75579 2.08198 2.70196 2.70239 2.66684 2.07188 2.68151 2.06788 2.70838 2.71151 2.68597 2.06761 2.64755 2.07418 2.64734 2.06566 2.06641 2.06696 2.09481 2.09592 2.08081 2.09434 2.08091 2.09618 2.09396 2.07924 2.09395 2.04915 2.09611 2.09736 2.08939 1.88631 2.30954 2.08726 1.84192 2.16255 2.27844 1.87869 2.12037 2.28411 1.91355 2.18609 2.18176 1.90421 2.17901 2.19979 2.29352 2.00901 1.98059 2.06742 2.18696 2.02844 2.08612 2.11794 2.07913 2.05805 2.10213 2.12301 2.11946 2.11764 2.04600 2.16780 2.00217 2.11321 2.10134 2.12012 2.06173 2.13989 2.07109 2.07212 2.12882 2.08852 2.06478 2.10611 2.10156 2.07550 2.11641 2.09634 2.07032 1.94806 1.95228 1.90996 1.88429 1.88287 1.88397 1.94730 1.91017 1.95379 1.88240 1.88419 1.88352 1.94509 1.83655 1.94544 1.91317 1.90913 1.91316 -0.00109 3.13756 -1.06784 -3.14013 1.07059 -0.01486 3.11276 -3.12927 -0.00165 1.04579 -1.06759 3.12868 -2.12286 2.04694 -0.03997 -1.02589 -3.10784 1.08789 2.14278 0.06083 -2.02663 -0.00922 -3.12813 -3.13742 0.02685 0.01333 -3.13355 -3.13964 -0.00335 3.13402 -0.00680 0.00706 -3.13375 0.00138 -3.07849 3.11820 0.03834 -3.06766 0.08652 0.10269 -3.02632 -0.01269 3.10946 3.13487 -0.02616 -0.00163 3.13768 3.13329 -0.01059 0.00684 -3.11502 3.08689 -0.03497 -2.89610 0.27574 0.23306 -2.87828 3.13359 0.00578 -0.03552 3.11985 3.13889 0.04781 0.02694 -3.06414 -0.00587 3.13757 3.13496 -0.00478 3.14136 0.00289 0.00208 -3.13639 -3.13651 0.00892 0.01851 -3.11925 3.12818 -0.03028 -0.02682 3.09790 -3.13791 0.00189 0.00084 3.14064 0.01316 -3.13221 3.14097 -0.00441 0.00377 -3.12120 3.09551 -0.02945 -0.00003 0.00001 -0.00004 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00009 -0.00008 -0.00001 -0.00003 -0.00002 0.00005 -0.00007 0.00006 -0.00004 -0.00006 0.00001 0.00001 0.00011 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00008 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00013 -0.00014 0.00030 -0.00002 -0.00002 0.00004 0.00001 0.00020 -0.00021 0.00003 -0.00004 0.00001 0.00001 -0.00025 0.00022 -0.00002 -0.00016 0.00018 -0.00023 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0.00004 0.00011 -0.00002 0.00007 -0.00006 -0.00039 -0.00051 -0.00021 -0.00033 0.00034 0.00037 0.00016 0.00019 -0.00009 -0.00012 0.00003 0.00000 0.00020 0.00032 -0.00016 -0.00005 -0.00009 -0.00012 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00008 -0.00008 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00006 0.00006 -0.00009 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00006 -0.00008 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00006 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00001 0.00002 -0.00004 -0.00002 0.00012 0.00005 -0.00005 -0.00010 0.00000 -0.00002 0.00006 0.00009 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00022 0.00004 0.00028 0.00024 0.00022 -0.00007 0.00005 0.00048 0.00060 -0.00022 -0.00022 -0.00032 -0.00077 -0.00077 -0.00087 0.00051 0.00056 0.00049 0.00106 0.00111 0.00104 -0.00017 -0.00025 -0.00021 -0.00029 0.00023 0.00003 0.00027 0.00007 -0.00001 0.00003 -0.00006 -0.00001 0.00003 0.00008 0.00013 0.00017 -0.00015 0.00004 -0.00026 -0.00007 -0.00021 -0.00007 0.00001 0.00016 0.00002 0.00014 -0.00023 -0.00011 0.00011 -0.00004 0.00006 -0.00009 0.00051 0.00064 0.00032 0.00046 -0.00007 -0.00006 -0.00019 -0.00018 0.00002 0.00015 0.00015 0.00028 -0.00004 0.00002 -0.00009 -0.00003 0.00016 -0.00012 0.00003 -0.00024 0.00021 0.00032 0.00009 0.00020 -0.00024 -0.00038 -0.00013 -0.00026 -0.00012 -0.00018 0.00013 0.00007 0.00007 -0.00004 0.00007 -0.00004 0.00001 0.00014 -0.00012 0.00001 -0.00011 0.00004 -0.00003 -0.00017 -0.00017 -0.00007 -0.00004 -0.00003 0.00007 -0.00007 0.00006 -0.00007 -0.00006 0.00000 0.00000 0.00007 0.00000 -0.00004 -0.00009 -0.00002 0.00000 0.00010 0.00002 0.00007 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00004 0.00004 -0.00002 -0.00001 0.00006 0.00000 0.00000 0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00010 -0.00006 -0.00022 0.00033 -0.00002 -0.00001 0.00003 0.00003 0.00026 -0.00029 0.00003 -0.00002 -0.00001 -0.00001 -0.00027 0.00027 -0.00003 -0.00018 0.00020 -0.00030 0.00019 0.00010 0.00007 -0.00020 0.00011 -0.00002 0.00004 -0.00002 0.00005 0.00008 -0.00013 0.00003 -0.00006 0.00003 0.00006 0.00003 -0.00009 0.00006 -0.00008 0.00002 -0.00007 0.00000 0.00007 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00015 -0.00008 0.00003 -0.00006 -0.00001 -0.00004 0.00010 0.00006 -0.00009 0.00003 -0.00004 -0.00006 -0.00004 -0.00004 0.00000 0.00005 0.00000 0.00003 -0.00026 0.00012 0.00026 0.00023 0.00022 0.00140 0.00134 -0.00075 -0.00081 0.00006 0.00009 0.00016 0.00219 0.00222 0.00229 0.00033 0.00020 0.00028 -0.00181 -0.00194 -0.00185 -0.00024 -0.00016 -0.00013 -0.00006 0.00031 0.00012 0.00022 0.00003 -0.00013 -0.00013 -0.00001 -0.00002 0.00007 0.00034 0.00000 0.00027 0.00018 0.00040 0.00027 0.00049 -0.00027 -0.00028 -0.00006 -0.00007 0.00004 0.00020 -0.00020 -0.00003 0.00012 0.00014 -0.00017 -0.00015 0.00182 0.00227 0.00161 0.00205 0.00009 0.00046 -0.00031 0.00006 -0.00021 -0.00016 0.00022 0.00027 -0.00009 0.00001 -0.00008 0.00001 0.00027 -0.00014 0.00010 -0.00030 -0.00018 -0.00019 -0.00012 -0.00013 0.00009 -0.00001 0.00003 -0.00008 -0.00020 -0.00030 0.00017 0.00007 0.00027 0.00028 -0.00010 -0.00009 -0.00009 0.00002 -0.00014 -0.00003 2.66282 2.76302 2.63723 2.77612 2.77653 2.80771 2.70910 2.66564 2.79071 2.62021 2.77797 2.66871 2.61875 2.05934 2.06526 2.75586 2.08197 2.70192 2.70230 2.66682 2.07188 2.68161 2.06789 2.70844 2.71151 2.68596 2.06763 2.64753 2.07417 2.64738 2.06570 2.06639 2.06695 2.09487 2.09591 2.08082 2.09441 2.08092 2.09616 2.09396 2.07922 2.09396 2.04926 2.09605 2.09715 2.08972 1.88629 2.30953 2.08729 1.84195 2.16281 2.27816 1.87872 2.12035 2.28410 1.91354 2.18582 2.18202 1.90418 2.17883 2.19999 2.29323 2.00921 1.98069 2.06750 2.18676 2.02855 2.08610 2.11798 2.07911 2.05810 2.10221 2.12287 2.11949 2.11758 2.04603 2.16786 2.00221 2.11312 2.10139 2.12004 2.06175 2.13981 2.07109 2.07219 2.12879 2.08849 2.06484 2.10611 2.10156 2.07552 2.11636 2.09632 2.07038 1.94821 1.95220 1.91000 1.88423 1.88285 1.88393 1.94739 1.91023 1.95370 1.88242 1.88415 1.88347 1.94505 1.83651 1.94543 1.91322 1.90913 1.91320 -0.00135 3.13768 -1.06758 -3.13989 1.07081 -0.01346 3.11410 -3.13002 -0.00246 1.04585 -1.06750 3.12884 -2.12067 2.04916 -0.03768 -1.02556 -3.10765 1.08817 2.14098 0.05889 -2.02848 -0.00946 -3.12830 -3.13755 0.02679 0.01364 -3.13343 -3.13942 -0.00331 3.13389 -0.00693 0.00706 -3.13377 0.00145 -3.07815 3.11820 0.03860 -3.06748 0.08692 0.10296 -3.02583 -0.01296 3.10918 3.13481 -0.02624 -0.00159 3.13788 3.13309 -0.01062 0.00696 -3.11488 3.08672 -0.03512 -2.89428 0.27800 0.23468 -2.87623 3.13368 0.00624 -0.03583 3.11991 3.13868 0.04765 0.02716 -3.06387 -0.00596 3.13758 3.13488 -0.00477 -3.14156 0.00275 0.00218 -3.13669 -3.13669 0.00873 0.01839 -3.11938 3.12827 -0.03030 -0.02679 3.09783 -3.13812 0.00159 0.00100 3.14071 0.01344 -3.13193 3.14087 -0.00450 0.00368 -3.12118 3.09537 -0.02949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.008665 0.001910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.341695e-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 R41 R42 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 13 21 12 19 20 4 5 10 6 8 7 11 7 22 24 9 23 15 16 14 25 13 26 17 18 14 27 17 28 18 29 30 31 32 33 34 35 36 37 38 39 40 1.4092 1.4621 1.3956 1.4691 1.4694 1.4858 1.4336 1.4106 1.4767 1.3866 1.47 1.4123 1.3858 1.0898 1.0929 1.4583 1.1017 1.4298 1.43 1.4112 1.0964 1.419 1.0943 1.4332 1.4349 1.4214 1.0941 1.401 1.0976 1.4009 1.0931 1.0935 1.0938 1.1085 1.1091 1.1011 1.1083 1.1012 1.1093 1.1081 1.1003 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 12 12 19 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 9 8 8 15 3 3 14 5 5 13 2 2 17 1 1 11 10 10 13 9 9 17 9 9 18 12 12 15 12 12 16 2 2 2 32 32 33 2 2 2 35 35 36 1 1 1 38 38 39 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 19 20 20 5 10 10 6 8 8 7 11 11 7 22 22 6 24 24 9 23 23 15 16 16 14 25 25 13 26 26 17 18 18 11 14 14 13 27 27 17 28 28 18 29 29 15 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.4078 120.0983 120.1701 119.7133 108.0776 132.3269 119.5913 105.5341 123.9052 130.5451 107.6411 121.4882 130.8698 109.6384 125.2535 125.0056 109.1031 124.8478 126.0388 131.4093 115.108 113.4794 118.4546 125.3036 116.2208 119.5258 121.3488 119.1254 117.9175 120.4431 121.6393 121.4362 121.3321 117.2272 124.2055 114.7161 121.0782 120.3977 121.4737 118.1285 122.6065 118.6649 118.724 121.9724 119.6633 118.3031 120.6714 120.4107 118.9175 121.2611 120.1112 118.6208 111.6158 111.8572 109.4329 107.9619 107.8803 107.9433 111.5719 109.4446 111.9441 107.8534 107.9559 107.9179 111.4452 105.2265 111.4653 109.6163 109.3852 109.6161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 13 13 13 19 19 20 20 12 12 12 20 20 20 12 12 12 19 19 19 5 5 10 10 4 4 10 10 4 4 5 5 3 3 8 8 3 3 6 6 3 3 11 11 3 3 7 7 4 4 22 22 4 4 23 23 8 8 16 16 8 8 15 15 3 3 25 25 5 5 26 26 2 2 18 18 2 2 17 17 1 1 11 11 9 9 28 28 9 9 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 13 13 21 21 21 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 7 7 7 7 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 11 14 38 39 40 17 18 17 18 32 33 34 32 33 34 35 36 37 35 36 37 6 8 6 8 7 11 7 11 14 25 14 25 7 22 7 22 9 23 9 23 6 24 6 24 13 26 13 26 5 24 5 24 15 16 15 16 17 28 17 28 18 29 18 29 13 27 13 27 1 14 1 14 15 30 15 30 16 31 16 31 10 27 10 27 12 30 12 30 12 31 12 -0.0623 179.769 -61.1827 -179.916 61.3404 -0.8513 178.348 -179.2939 -0.0946 59.9192 -61.1686 179.26 -121.6309 117.2812 -2.2902 -58.7789 -178.0662 62.3313 122.7724 3.4851 -116.1174 -0.5282 -179.2289 -179.761 1.5384 0.7639 -179.5395 -179.8884 -0.1917 179.566 -0.3895 0.4048 -179.5507 0.0789 -176.3844 178.6597 2.1965 -175.7639 4.9573 5.8835 -173.3952 -0.7271 178.159 179.6151 -1.4989 -0.0934 179.7757 179.5243 -0.6067 0.3919 -178.4776 176.8658 -2.0036 -165.9344 15.7986 13.3535 -164.9135 179.5415 0.3309 -2.035 178.7544 179.8453 2.7394 1.5437 -175.5621 -0.3366 179.7696 179.6199 -0.2739 -180.0136 0.1654 0.119 -179.7021 -179.7088 0.5112 1.0603 -178.7197 179.2316 -1.7351 -1.5367 177.4966 -179.7892 0.1081 0.0479 179.9452 0.7542 -179.4626 179.9643 -0.2525 0.216 -178.8313 177.3597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 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5.494943 9.037360 3.393511 3.398379 2.278439 2.212914 1.092888 4.718231 5.525231 4.669844 3.023529 7.814499 4.403901 5.069830 6.899407 5.395098 7.904451 6.619636 10.271882 9.278597 5.512794 2.654138 5.490694 0.000000 4.551221 8.564906 2.191145 2.985909 3.463477 4.329087 4.534525 3.051015 4.408952 1.096394 3.964108 7.195866 3.444694 2.167908 4.917836 5.585283 6.310145 6.843778 9.180149 9.570102 5.860986 5.261849 2.340822 5.580392 0.000000 2.794990 11.188906 3.473501 4.541956 2.181271 4.229719 2.933437 5.870108 7.125930 3.962154 1.094273 9.849576 2.200011 3.471757 8.336414 7.473559 9.588012 8.840402 12.266548 11.667864 2.584397 5.133225 6.167066 2.928897 5.058357 0.000000 2.545969 11.031132 3.440631 4.819477 3.907579 5.773592 5.355410 5.361537 6.794641 2.191127 3.446822 9.648622 2.164194 1.094133 7.418085 7.835433 8.815045 9.169182 11.689542 11.970152 4.005311 6.846003 4.821865 6.156880 2.516249 4.355128 0.000000 8.801801 4.620050 4.960968 4.034568 6.255757 5.151070 6.320415 2.670285 2.180534 5.121648 7.432323 3.448586 7.512331 6.487755 1.097607 3.426717 2.155384 3.902915 4.902288 5.917977 9.949139 5.272319 2.327569 7.315213 4.435809 8.400408 6.932562 0.000000 8.486076 4.612631 4.415660 2.992245 4.867743 2.680883 3.983300 2.824484 2.187953 5.558719 6.259015 3.447451 7.094686 6.802241 3.428010 1.093102 3.910607 2.146989 5.913498 4.887305 9.122056 2.033144 3.870010 4.554640 5.687460 6.821548 7.724794 4.343898 0.000000 11.162486 2.725886 7.138886 5.956025 8.303622 6.723518 8.052942 4.635595 3.458887 7.493068 9.590998 2.199194 9.831700 8.884585 2.154113 3.911982 1.093495 3.451038 2.535212 4.189059 12.242726 6.473123 4.646952 8.919532 6.861957 10.481969 9.371449 2.457291 5.003674 0.000000 10.899452 2.720622 6.754414 5.286174 7.292578 5.055758 6.355978 4.713828 3.451963 7.787397 8.692030 2.197714 9.499979 9.105102 3.898548 2.151027 3.448882 1.093789 4.183189 2.529475 11.561322 4.234175 5.576110 6.807656 7.724232 9.240665 9.963246 4.996039 2.443295 4.372757 0.000000 13.187539 2.141754 9.063837 7.753189 10.084786 8.225924 9.595010 6.559800 5.225397 9.583719 11.433062 2.813429 11.825560 10.982764 4.186281 5.175323 2.856085 4.180035 1.108524 3.295515 14.178660 7.723787 6.764918 10.319003 9.041419 12.235671 11.537588 4.665860 6.186123 2.312361 4.688536 0.000000 13.214971 2.145180 9.118791 7.840562 10.198894 8.405744 9.779118 6.590384 5.252647 9.564373 11.532681 2.825788 11.864340 10.964649 4.216668 5.182106 2.887318 4.174921 1.109111 3.272082 14.249687 7.967801 6.736722 10.549852 8.962493 12.369410 11.475585 4.702237 6.171394 2.353537 4.658883 1.793672 0.000000 14.340187 2.108861 10.148660 8.768497 11.092502 9.090441 10.475053 7.637412 6.211271 10.761473 12.474845 3.386948 12.956118 12.172654 5.364479 5.830463 3.964894 4.576354 1.101120 2.575213 15.278046 8.471269 7.957713 11.121496 10.266615 13.226329 12.773300 6.003220 6.720332 3.623244 4.733324 1.786288 1.787477 0.000000 12.976382 2.141208 8.785807 7.300491 9.360853 7.091943 8.393803 6.591928 5.206750 9.769013 10.770449 2.806424 11.568959 11.121649 5.155191 4.170034 4.169815 2.846725 3.301563 1.108276 13.652892 6.208491 7.335242 8.787773 9.612253 11.312257 11.944822 6.169664 4.644174 4.681295 2.309602 3.798266 4.168340 3.368257 0.000000 14.238991 2.109232 10.016977 8.553312 10.735892 8.541151 9.883031 7.659392 6.208497 10.862358 12.145211 3.387631 12.832469 12.251144 5.824486 5.364780 4.576502 3.964982 2.576074 1.101169 15.013421 7.742487 8.243833 10.359670 10.562193 12.761777 12.990325 6.727811 5.988189 4.739710 3.617614 3.352769 3.345540 2.133567 1.785821 0.000000 13.039739 2.146545 8.878528 7.432440 9.529313 7.353457 8.658941 6.650395 5.261760 9.776340 10.920730 2.836375 11.644831 11.131439 5.185079 4.229402 4.186421 2.897986 3.265824 1.109252 13.768721 6.570858 7.325815 9.119529 9.555781 11.506736 11.906939 6.192502 4.690090 4.677988 2.347003 4.162387 3.721124 3.327780 1.793515 1.787343 0.000000 2.133134 13.206498 5.198084 6.487662 4.219262 6.414472 5.189617 7.700798 9.043968 5.142039 2.866721 11.844952 2.777517 4.094978 10.171183 9.499129 11.481492 10.883560 14.232138 13.736449 1.108074 7.362648 7.782234 5.188734 6.134754 2.374739 4.506021 10.102420 8.874111 12.319495 11.313324 14.231012 14.216659 15.221394 13.467869 14.834186 13.499987 0.000000 2.047781 14.318206 6.119035 7.533722 5.359381 7.665898 6.507136 8.640472 10.057876 5.728943 3.956883 12.932814 3.332734 4.430897 11.048764 10.693116 12.412483 12.092965 15.239138 14.969937 1.100284 8.667526 8.538671 6.606410 6.598764 3.677921 4.470094 10.821975 10.184662 13.160441 12.623518 15.140054 15.193369 16.267628 14.718004 16.055716 14.812881 1.804735 0.000000 2.133380 13.243775 5.201120 6.493697 4.221331 6.417841 5.188402 7.703834 9.064679 5.147120 2.868327 11.879324 2.778942 4.098326 10.129243 9.601890 11.451811 10.983747 14.220918 13.830371 1.108072 7.353148 7.761096 5.175899 6.142085 2.377223 4.509221 10.002124 9.052743 12.250453 11.467040 14.086489 14.290119 15.221079 13.478583 14.913451 13.734507 1.808515 1.804731 0.000000 1.3382050 0.0941990 0.0884799 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 13530 NPrTT= 69133 LenC2= 10703 LenP2D= 34010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.06D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.877868385901 -863.991485949105 -0.113617563204 -864.138473156635 -0.146987207530 -863.819185791265 0.319287365370 -864.142446900096 -0.323261108831 -864.180342036574 -0.037895136478 -864.180581021067 -0.000238984493 -864.180627081359 -0.000046060292 -864.180629559629 -0.000002478270 -864.180626678219 0.000002881410 -864.180626464844 0.000000213375 -864.180626953255 -0.000000488411 -864.180627071324 -0.000000118069 -864.180627113247 -0.000000041923 -864.180627116141 -0.000000002894 -864.180627116227 -0.000000000086 -864.180627116235 -0.000000000009 -864.180627116 17 8.605810272249e+02 -4.936919129805e+03 1.748659818998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13089069e+00 -8.70605417e-01 1.83163363e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012270682 0.005174299 -0.000025895 0.002429704 -0.018800345 0.012923666 0.009535989 -0.013707143 -0.000428978 -0.029266022 -0.025628392 -0.003032285 0.019474591 -0.000032376 -0.000155539 0.019700548 0.017564777 -0.000335370 -0.022294052 0.004811480 -0.000432890 0.022558770 0.018744355 0.001448985 -0.012735418 0.004324679 0.000134343 -0.000460338 0.009707595 0.000068172 -0.008650093 0.001151015 0.000152419 0.018822319 0.004213241 -0.006102162 -0.001958576 0.005813053 0.000096428 0.006515476 0.004685593 0.000106951 0.000785624 0.005852837 0.002491976 -0.002046040 -0.007589875 -0.004215630 0.004261487 0.002020313 0.005139414 0.003050380 -0.004581178 -0.003827995 0.001314130 0.013069176 -0.008747751 0.001038873 0.012595896 -0.009549113 -0.007235439 0.011713497 0.000087565 0.007875531 -0.006903534 0.000787924 -0.004380528 0.002975567 0.003430674 -0.000161390 -0.013284785 0.000360347 0.001934355 0.004931067 -0.000039749 -0.004328169 -0.006698163 -0.000105375 -0.004229583 0.002117475 0.000036480 -0.001829623 0.002252462 0.002833210 -0.002001424 -0.000383103 -0.002191830 0.000597853 0.001289748 0.002709376 -0.000018307 -0.001829099 -0.002515251 -0.003122228 -0.005143646 0.003823261 0.002368318 -0.001855356 0.000273460 0.000217581 -0.000827225 -0.001498069 -0.003086958 -0.004906189 0.004216814 0.000625432 0.001087410 0.001203214 0.002378382 -0.001231172 0.001079405 -0.000454604 -0.007790917 -0.005425944 -0.004492551 -0.007037087 -0.000065789 -0.000463319 -0.007865948 0.005291532 0.029266022 0.007953862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.199201887781 -864.199271409575 -0.000069521794 -864.199270533428 0.000000876147 -864.199354875249 -0.000084341821 -864.199353924270 0.000000950979 -864.199355258416 -0.000001334146 -864.199355268145 -0.000000009729 -864.199355284652 -0.000000016507 -864.199355285506 -0.000000000854 -864.199355285589 -0.000000000083 -864.199355285555 0.000000000034 -864.199355286 11 8.597467431324e+02 -4.894842696941e+03 1.728120440208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|39 H 1S|2S|40 H 1S|2S 1.13233 0.85936 0.94514 0.90209 0.98310 1.14503 1.29999 0.19362 0.33850 0.47042 1.15908 0.83122 0.80845 0.70083 0.94353 1.02211 1.12835 0.07902 0.16561 0.31083 1.17430 0.81376 0.74718 0.47568 0.89677 0.91187 0.81105 -0.04061 -0.08042 0.20309 1.17437 0.81379 0.75154 0.43798 0.91191 0.89116 0.79182 -0.11561 -0.19063 0.19563 1.17436 0.81378 0.75252 0.45648 0.92371 0.89666 0.78517 -0.16794 -0.18264 0.18565 1.17438 0.81401 0.74945 0.56182 0.93621 0.88953 0.78192 0.10071 0.11492 0.25999 1.17441 0.81402 0.75081 0.56550 0.91140 0.91732 0.77130 0.13753 0.17095 0.25415 1.17439 0.81383 0.75015 0.61293 0.92037 0.91719 0.76249 0.01907 0.20616 0.25856 1.17432 0.81394 0.75180 0.41253 0.90822 0.87348 0.83438 -0.13251 -0.14898 0.01282 1.17437 0.81403 0.74970 0.54778 0.92036 0.92391 0.77263 0.09818 0.12630 0.24257 1.17427 0.81401 0.73940 0.57512 0.92401 0.90580 0.81921 0.11192 0.22216 0.29161 1.17442 0.81406 0.76596 0.33633 0.83152 0.89498 0.83770 -0.08491 -0.04678 0.07769 1.17448 0.81400 0.77505 0.32258 0.75451 0.94563 0.82250 -0.03931 -0.07483 0.18294 1.17433 0.81412 0.74638 0.54598 0.91299 0.91000 0.80511 0.06403 0.15839 0.25237 1.17441 0.81395 0.75138 0.57674 0.92630 0.87366 0.80270 0.10837 0.19133 0.21969 1.17439 0.81392 0.75143 0.57565 0.92885 0.86331 0.81570 0.07457 0.17319 0.19174 1.17430 0.81406 0.74310 0.55402 0.92691 0.87453 0.83664 0.07170 0.15154 0.22485 1.17431 0.81405 0.74449 0.54636 0.91984 0.87571 0.83962 0.04557 0.18397 0.22941 1.17426 0.81439 0.73366 0.70591 0.88493 0.88192 0.91941 0.18265 0.15939 0.18830 1.17426 0.81439 0.73359 0.70614 0.92093 0.85618 0.90915 0.20867 0.14120 0.18183 1.17435 0.81432 0.74795 0.68458 0.86276 0.82259 0.94985 0.16965 0.12747 0.18344 0.51748 0.25784 0.51727 0.26782 0.51499 0.24291 0.51748 0.25285 0.51571 0.23022 0.51216 0.24306 0.51654 0.25767 0.51846 0.25659 0.51795 0.24463 0.51797 0.24594 0.51068 0.25157 0.51047 0.25282 0.51324 0.26829 0.51077 0.25038 0.51323 0.26788 0.51051 0.25333 0.51195 0.26922 0.51346 0.24520 0.51195 0.26917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.269571 -0.149032 0.087331 0.338028 0.362268 -0.382932 -0.467383 -0.435151 0.500009 -0.369817 -0.577506 0.399042 0.322440 -0.383706 -0.438518 -0.362742 -0.371664 -0.373330 -0.644812 -0.646334 -0.536957 0.224681 0.214913 0.242094 0.229673 0.254074 0.244782 0.225792 0.224952 0.237424 0.236093 0.237754 0.236708 0.218466 0.238846 0.218889 0.236155 0.218825 0.241337 0.218877 0.00000 2.24933369e+00 -4.94327436e-01 -1.70936779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7172 -1.2565 -0.4345 5.8698 -71.6302 -114.8698 -128.6826 9.6679 3.0358 8.1945 33.4306 -9.8089 -23.6217 9.6679 3.0358 8.1945 182.2315 30.7600 -17.7878 -5.5334 -74.4598 -29.6569 3.0284 12.9245 -3.8554 13.9289 -10586.0366 -964.4995 -348.0789 406.7388 141.5737 -81.6708 -133.8500 -24.5341 -176.4733 -2418.2003 -2471.1553 -225.5784 70.6796 -9.0258 -24.3636 0 -864.1993553 5.969E-9 1.97E-5 24.8548618,-7.2927002,-17.5621616,7.1878494,2.2570164,6.0923918 C01 [X(C19H19N1O1)] 2.2493337 -0.4943274 -0.1709368 @ 0.000036390 -0.000007922 0.000013577 0.000071958 0.000016347 -0.000023440 -0.000007190 -0.000014588 0.000001639 -0.000007275 0.000029388 0.000026699 -0.000015074 0.000018343 -0.000008736 -0.000019664 -0.000019647 -0.000013711 0.000036448 -0.000008895 0.000013499 -0.000008424 -0.000007445 -0.000030951 0.000028017 -0.000039750 0.000021368 0.000003223 -0.000000262 0.000000840 0.000066046 -0.000019663 -0.000001995 0.000035679 -0.000022960 -0.000004956 -0.000063513 0.000045539 -0.000024952 0.000014051 -0.000032976 0.000003196 0.000002898 0.000018044 -0.000016094 -0.000026389 0.000033670 0.000002611 -0.000016394 0.000017820 0.000009618 0.000014057 -0.000014237 0.000001565 -0.000054329 -0.000038424 -0.000018438 -0.000052473 0.000038510 0.000023516 -0.000022996 -0.000000034 -0.000001732 0.000003156 0.000012346 0.000008567 0.000005387 0.000002468 -0.000006855 -0.000016677 0.000004116 0.000004626 -0.000005626 0.000003382 -0.000001753 -0.000009954 0.000001593 0.000007234 0.000003099 0.000010272 -0.000003639 -0.000002075 -0.000004426 0.000001650 0.000001786 -0.000006587 -0.000001429 -0.000003108 -0.000002561 -0.000004536 0.000002696 -0.000000328 0.000001968 0.000005088 0.000007765 0.000009371 -0.000003760 0.000005271 -0.000000402 -0.000000227 0.000000700 0.000004303 -0.000007644 -0.000014868 0.000003791 0.000001293 -0.000006317 -0.000000903 0.000000110 -0.000004660 0.000001362 0.000006023 -0.000001968 -0.000000701 0.000004584 0.000004623 0.000001241 0.000000803 -0.000001681 0.000002984 258.20939999999985 AuxInfo=1/0/N:19,20,21,15,16,6,7,17,18,14,10,8,11,9,4,5,12,13,3,2,1/E:(1,2)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s8;s3;s5;s2;s1s11;s10s13;s9;s9;s12s15;s12s16;s2;s2;s1;s6;s8;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000211443 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:19,20,21,15,16,6,7,17,18,14,10,8,11,9,4,5,12,13,3,2,1/E:(1,2)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s8;s3;s5;s2;s1s11;s10s13;s9;s9;s12s15;s12s16;s2;s2;s1;s6;s8;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3749.inp" -scrdir="/scratch/" chk=000211443-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 000211443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000036 0.029603 0.009427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.294883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.7761653992 248 580 248 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:19,20,21,15,16,6,7,17,18,14,10,8,11,9,4,5,12,13,3,2,1/E:(1,2)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s8;s3;s5;s2;s1s11;s10s13;s9;s9;s12s15;s12s16;s2;s2;s1;s6;s8;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.432919 0.000000 4.230200 8.211999 0.000000 5.696135 6.790111 1.485815 0.000000 3.751628 9.078512 1.433615 2.363228 0.000000 6.067385 7.024185 2.358744 1.476745 2.326969 0.000000 5.104492 8.406025 2.343821 2.340265 1.470006 1.385814 0.000000 6.703271 5.754536 2.535498 1.386593 3.691966 2.601066 3.694719 0.000000 8.143700 4.298308 3.939464 2.593109 4.952974 3.313190 4.630542 1.458302 0.000000 3.695963 8.942620 1.410611 2.649542 2.458112 3.754334 3.679387 3.211083 4.662455 0.000000 2.499495 10.473833 2.482889 3.711670 1.412256 3.709611 2.621497 4.970056 6.300260 2.867933 0.000000 11.039750 1.395576 6.821773 5.411057 7.719830 5.732567 7.117988 4.359173 2.902784 7.550148 9.107268 0.000000 1.409161 11.034738 2.825613 4.287235 2.425807 4.705162 3.850707 5.320037 6.751786 2.457996 1.418995 9.643011 0.000000 2.383467 10.347591 2.437925 3.881117 2.814096 4.726172 4.261756 4.604648 6.059923 1.411229 2.473070 8.953902 1.421356 0.000000 9.068872 3.742941 4.992799 3.813314 6.156868 4.690950 5.976907 2.481524 1.429815 5.431744 7.442125 2.462831 7.717445 6.838601 0.000000 8.888116 3.748037 4.686000 3.218673 5.396942 3.328124 4.702285 2.565551 1.430043 5.657852 6.799045 2.471373 7.481976 6.997987 2.428213 0.000000 10.446541 2.467404 6.321959 5.049903 7.411220 5.715986 7.067218 3.788819 2.483174 6.824147 8.738265 1.433212 9.083480 8.233056 1.401023 2.818827 0.000000 10.286862 2.467599 6.077680 4.610106 6.785709 4.650861 6.016718 3.839951 2.475722 7.003864 8.191154 1.434871 8.880575 8.364395 2.805364 1.400914 2.448410 0.000000 13.295435 1.469149 9.124284 7.772263 10.114835 8.185981 9.570965 6.600003 5.195637 9.694966 11.483390 2.482424 11.918922 11.105445 4.281300 4.953526 2.880284 3.810203 0.000000 13.165718 1.469363 8.950135 7.482564 9.647460 7.451154 8.792145 6.630688 5.192033 9.827791 11.056092 2.483506 11.759143 11.207540 4.945910 4.281257 3.810355 2.880509 2.541142 0.000000 1.462108 13.306564 5.141658 6.518761 4.292749 6.584839 5.409707 7.676107 9.071991 4.909115 2.882593 11.927522 2.453637 3.723876 10.113520 9.655679 11.459661 11.052917 14.262525 13.924945 0.000000 7.129203 6.388442 3.413557 2.286066 3.378254 1.089757 2.200164 3.011782 3.236898 4.785153 4.725790 5.191310 5.780499 5.807643 4.616146 2.823403 5.419744 3.988509 7.640276 6.660088 7.576464 0.000000 6.526236 6.234084 2.694933 2.105448 4.065462 3.521013 4.416604 1.101736 2.149585 2.848363 5.164051 4.866564 5.216063 4.247590 2.603495 3.475489 4.000875 4.616217 6.878241 7.268087 7.654475 4.066762 0.000000 5.494943 9.037360 3.393510 3.398378 2.278439 2.212913 1.092887 4.718230 5.525230 4.669843 3.023529 7.814499 4.403900 5.069830 6.899406 5.395098 7.904451 6.619635 10.271881 9.278596 5.512794 2.654137 5.490694 0.000000 4.551221 8.564905 2.191145 2.985909 3.463477 4.329088 4.534526 3.051015 4.408952 1.096395 3.964109 7.195865 3.444694 2.167909 4.917836 5.585283 6.310145 6.843778 9.180149 9.570101 5.860987 5.261848 2.340821 5.580392 0.000000 2.794990 11.188906 3.473500 4.541956 2.181271 4.229719 2.933437 5.870108 7.125929 3.962153 1.094272 9.849575 2.200010 3.471756 8.336414 7.473559 9.588013 8.840401 12.266548 11.667864 2.584397 5.133224 6.167066 2.928897 5.058357 0.000000 2.545970 11.031132 3.440631 4.819478 3.907579 5.773592 5.355410 5.361537 6.794641 2.191128 3.446822 9.648622 2.164194 1.094134 7.418084 7.835433 8.815045 9.169182 11.689542 11.970151 4.005312 6.846002 4.821865 6.156880 2.516249 4.355128 0.000000 8.801802 4.620050 4.960968 4.034568 6.255756 5.151070 6.320415 2.670285 2.180534 5.121648 7.432323 3.448585 7.512331 6.487755 1.097606 3.426716 2.155384 3.902915 4.902288 5.917976 9.949139 5.272319 2.327569 7.315212 4.435809 8.400408 6.932562 0.000000 8.486077 4.612630 4.415661 2.992245 4.867743 2.680884 3.983300 2.824485 2.187953 5.558719 6.259015 3.447451 7.094686 6.802241 3.428011 1.093102 3.910607 2.146988 5.913497 4.887305 9.122056 2.033144 3.870010 4.554639 5.687460 6.821549 7.724794 4.343898 0.000000 11.162487 2.725885 7.138887 5.956025 8.303622 6.723518 8.052943 4.635596 3.458887 7.493068 9.590999 2.199193 9.831700 8.884585 2.154113 3.911982 1.093494 3.451038 2.535211 4.189058 12.242727 6.473123 4.646952 8.919532 6.861957 10.481969 9.371449 2.457292 5.003674 0.000000 10.899452 2.720622 6.754414 5.286174 7.292578 5.055758 6.355978 4.713828 3.451964 7.787397 8.692030 2.197715 9.499979 9.105101 3.898548 2.151027 3.448883 1.093789 4.183189 2.529475 11.561321 4.234175 5.576110 6.807656 7.724232 9.240664 9.963246 4.996038 2.443295 4.372757 0.000000 13.187540 2.141754 9.063837 7.753189 10.084786 8.225924 9.595010 6.559800 5.225398 9.583719 11.433062 2.813430 11.825561 10.982764 4.186282 5.175323 2.856085 4.180036 1.108525 3.295514 14.178660 7.723787 6.764919 10.319003 9.041419 12.235671 11.537588 4.665860 6.186123 2.312360 4.688537 0.000000 13.214971 2.145180 9.118792 7.840562 10.198894 8.405744 9.779118 6.590384 5.252647 9.564373 11.532681 2.825788 11.864340 10.964649 4.216668 5.182106 2.887318 4.174922 1.109111 3.272081 14.249687 7.967801 6.736722 10.549851 8.962493 12.369409 11.475585 4.702238 6.171394 2.353538 4.658884 1.793672 0.000000 14.340187 2.108860 10.148660 8.768497 11.092502 9.090441 10.475053 7.637412 6.211272 10.761473 12.474845 3.386947 12.956117 12.172654 5.364479 5.830462 3.964893 4.576354 1.101119 2.575212 15.278045 8.471269 7.957712 11.121495 10.266614 13.226328 12.773299 6.003219 6.720331 3.623243 4.733324 1.786287 1.787477 0.000000 12.976381 2.141208 8.785807 7.300490 9.360852 7.091943 8.393803 6.591928 5.206749 9.769012 10.770449 2.806423 11.568958 11.121648 5.155191 4.170033 4.169814 2.846725 3.301563 1.108275 13.652892 6.208490 7.335242 8.787772 9.612252 11.312256 11.944822 6.169663 4.644173 4.681294 2.309601 3.798266 4.168340 3.368256 0.000000 14.238991 2.109233 10.016978 8.553312 10.735891 8.541151 9.883030 7.659392 6.208497 10.862358 12.145211 3.387631 12.832469 12.251143 5.824487 5.364779 4.576502 3.964982 2.576074 1.101169 15.013421 7.742487 8.243833 10.359669 10.562192 12.761777 12.990325 6.727811 5.988189 4.739709 3.617614 3.352769 3.345540 2.133567 1.785820 0.000000 13.039739 2.146545 8.878528 7.432440 9.529313 7.353458 8.658942 6.650395 5.261761 9.776340 10.920730 2.836375 11.644831 11.131439 5.185080 4.229402 4.186421 2.897986 3.265824 1.109252 13.768721 6.570858 7.325815 9.119529 9.555781 11.506736 11.906939 6.192501 4.690089 4.677988 2.347004 4.162387 3.721123 3.327780 1.793515 1.787343 0.000000 2.133134 13.206498 5.198084 6.487663 4.219263 6.414472 5.189617 7.700798 9.043968 5.142040 2.866722 11.844952 2.777517 4.094978 10.171183 9.499129 11.481493 10.883560 14.232139 13.736449 1.108075 7.362648 7.782235 5.188734 6.134755 2.374739 4.506022 10.102420 8.874111 12.319496 11.313324 14.231013 14.216660 15.221394 13.467869 14.834186 13.499988 0.000000 2.047781 14.318206 6.119035 7.533722 5.359381 7.665898 6.507136 8.640472 10.057875 5.728943 3.956883 12.932814 3.332734 4.430897 11.048764 10.693115 12.412484 12.092965 15.239138 14.969937 1.100284 8.667525 8.538672 6.606409 6.598765 3.677921 4.470095 10.821975 10.184663 13.160441 12.623518 15.140055 15.193370 16.267627 14.718004 16.055716 14.812881 1.804735 0.000000 2.133380 13.243775 5.201119 6.493697 4.221331 6.417841 5.188402 7.703833 9.064678 5.147119 2.868326 11.879323 2.778942 4.098326 10.129242 9.601890 11.451811 10.983746 14.220917 13.830370 1.108072 7.353147 7.761095 5.175899 6.142085 2.377223 4.509221 10.002124 9.052744 12.250453 11.467040 14.086489 14.290119 15.221079 13.478582 14.913451 13.734507 1.808516 1.804731 0.000000 C19H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:19,20,21,15,16,6,7,17,18,14,10,8,11,9,4,5,12,13,3,2,1/E:(1,2)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:40ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s8;s3;s5;s2;s1s11;s10s13;s9;s9;s12s15;s12s16;s2;s2;s1;s6;s8;s7;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3382050 0.0941990 0.0884799 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= 13530 NPrTT= 69133 LenC2= 10703 LenP2D= 34010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.06D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 231 231 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.901587646990 -863.993813371801 -0.092225724811 -864.112210456657 -0.118397084856 -863.606213376107 0.505997080550 -864.142827508171 -0.536614132064 -864.196691192916 -0.053863684745 -864.198888065530 -0.002196872614 -864.199124863165 -0.000236797635 -864.199154411071 -0.000029547906 -864.199169028377 -0.000014617306 -864.199359886025 -0.000190857648 -864.199360076123 -0.000000190098 -864.199360093656 -0.000000017533 -864.199360295844 -0.000000202187 -864.199360322204 -0.000000026361 -864.199360323245 -0.000000001041 -864.199360323341 -0.000000000096 -864.199360323383 -0.000000000042 -864.199360323398 -0.000000000015 -864.199360323 19 8.597467321991e+02 -4.894842491203e+03 1.728120233281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410082. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.23D+03 5.14D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 6.41D+02 3.39D+00. 120 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 3.16D+00 1.52D-01. 120 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.83D-03 3.80D-03. 83 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.57D-07 3.31D-05. 12 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.85D-11 3.27D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.39D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 577 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 598.539 -13.411 208.163 1.016 -0.753 102.007 1241.237 -76.452 461.434 7.198 -4.983 160.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3092.800S 2017-11-19T18:11:39.000+01:00 -18.77833 -14.03463 -9.95190 -9.94804 -9.94026 -9.93925 -9.93923 -9.90674 -9.90478 -9.90461 -9.90372 -9.90256 -9.90178 -9.90016 -9.89369 -9.89290 -9.89104 -9.88963 -9.88660 -9.88569 -9.88526 -0.95281 -0.87743 -0.78665 -0.77127 -0.73078 -0.70432 -0.68527 -0.67363 -0.66363 -0.65574 -0.64410 -0.61151 -0.60103 -0.55950 -0.54599 -0.53568 -0.51935 -0.49565 -0.48764 -0.47314 -0.45019 -0.44564 -0.43754 -0.42414 -0.41125 -0.40510 -0.40062 -0.39745 -0.39298 -0.37825 -0.37642 -0.37424 -0.36757 -0.36102 -0.35102 -0.34915 -0.34004 -0.33560 -0.33150 -0.32812 -0.32467 -0.29889 -0.29866 -0.29143 -0.28284 -0.27067 -0.26506 -0.23773 -0.22940 -0.22598 -0.19253 -0.16775 -0.15691 -0.08422 -0.03505 -0.02505 -0.00144 0.02337 0.05556 0.06107 0.07263 0.07439 0.08683 0.08933 0.09732 0.10466 0.11417 0.11534 0.12026 0.12792 0.13223 0.13330 0.13999 0.14400 0.14508 0.15373 0.16028 0.16954 0.17569 0.17614 0.17753 0.18772 0.19722 0.19894 0.20530 0.20717 0.21168 0.21610 0.22487 0.22882 0.23451 0.24170 0.24575 0.26463 0.26941 0.28186 0.28280 0.29385 0.29516 0.30119 0.30641 0.31310 0.31627 0.32210 0.32353 0.32984 0.33417 0.33825 0.34340 0.34543 0.34787 0.35168 0.35914 0.36588 0.36930 0.37169 0.37379 0.37901 0.38644 0.39288 0.39677 0.39982 0.40558 0.41611 0.41791 0.42097 0.42449 0.43273 0.43694 0.44336 0.44358 0.44818 0.45301 0.46440 0.47016 0.48319 0.48628 0.50204 0.50885 0.52023 0.53621 0.55909 0.56334 0.56674 0.57927 0.58678 0.60042 0.61903 0.62529 0.64095 0.65133 0.66100 0.67543 0.68349 0.71448 0.72021 0.72493 0.75772 0.76847 0.77406 0.77813 0.79787 0.80172 0.82715 0.83769 0.87055 0.89350 0.90715 0.93159 0.94943 0.96342 0.96898 0.98299 0.99723 1.00447 1.02101 1.03483 1.03656 1.04412 1.04769 1.05714 1.06292 1.07950 1.08923 1.09517 1.10002 1.11652 1.12639 1.13990 1.14963 1.17299 1.19240 1.20143 1.22102 1.26039 1.28847 1.30224 1.32237 1.32803 1.35822 1.40524 1.42734 1.46625 1.47677 1.55713 1.80287 22.26835 22.42023 22.50890 22.51659 22.52305 22.54747 22.56058 22.57611 22.58490 22.61150 22.61897 22.66626 22.73769 22.74762 22.75348 22.75972 22.79461 22.80964 22.83171 31.54153 41.57348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.269601 -0.149087 0.087390 0.338001 0.362317 -0.382825 -0.467352 -0.435191 0.500120 -0.369904 -0.577672 0.399064 0.322545 -0.383665 -0.438550 -0.362752 -0.371613 -0.373357 -0.644992 -0.646139 -0.536918 0.224665 0.214893 0.242075 0.229689 0.254080 0.244772 0.225793 0.224953 0.237355 0.236131 0.237780 0.236733 0.218503 0.238807 0.218839 0.236114 0.218811 0.241333 0.218855 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 N C C C C C C C C C C C C C C C C C C C -0.269601 -0.149087 0.087390 0.338001 0.362317 -0.158160 -0.225277 -0.220298 0.500120 -0.140215 -0.323592 0.399064 0.322545 -0.138893 -0.212756 -0.137799 -0.134259 -0.137226 0.048024 0.047621 0.142080 0.00000 2.24273182e+00 5.48875975e-01 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