Gaussian 09 GINC-KIMIK2023 CBGUSER 000288932 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:9,10,16,22,20,21,18,19,13,14,11,12,6,17,15,7,4,5,8,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:43OO1NCCCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s6;s7;s7;s11;s12;s13s14;s1;s15;s17;s17;s18;s19;s20s21;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1247.inp" -scrdir="/scratch/" chk=000288932.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 000288932 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 16 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 8 16 8 4 5 6 5 7 23 8 24 9 10 25 11 12 26 27 28 29 30 31 13 32 14 33 15 34 15 35 17 36 37 38 18 19 20 39 21 40 22 41 22 42 43 1.3877 1.451 1.2038 1.493 1.4947 1.4991 1.5363 1.4893 1.107 1.4955 1.1054 1.5321 1.5318 1.1225 1.4054 1.4025 1.0945 1.0997 1.0959 1.0957 1.0946 1.0997 1.3947 1.0885 1.3961 1.0967 1.4047 1.0888 1.403 1.0896 1.4798 1.0949 1.0947 1.0944 1.4041 1.404 1.3971 1.0893 1.3972 1.0887 1.3987 1.0887 1.3986 1.0886 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 4 5 3 3 5 5 7 3 3 4 4 8 3 3 3 9 9 10 4 4 11 1 1 2 6 6 6 26 26 27 6 6 6 29 29 30 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 1 1 1 36 36 37 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 6 6 7 23 7 23 23 8 24 8 24 24 9 10 25 10 25 25 11 12 12 2 5 5 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 17 17 36 37 38 37 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 116.5531 118.6483 117.7664 118.4517 118.7097 123.1711 115.3619 112.459 115.3549 120.9172 122.3475 117.9721 111.9033 106.9561 107.6188 112.4234 111.9037 109.0055 108.96 118.4591 121.9318 119.6076 121.2877 106.1454 132.5659 111.2188 111.1716 111.8217 107.5982 108.1338 106.677 111.8239 111.248 111.1586 108.0378 106.8129 107.5392 120.2048 120.3321 119.4626 120.1683 119.5934 120.2285 120.1723 120.0148 119.8113 120.257 119.7521 119.991 119.5893 120.14 120.2704 109.9101 102.7056 109.2265 112.034 110.6767 111.98 120.0938 120.1921 119.714 119.9956 119.8335 120.1701 119.9962 119.8656 120.1366 120.2022 119.8297 119.9681 120.2007 119.8414 119.9579 119.8909 120.0509 120.0582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 16 16 8 8 8 6 6 6 6 4 4 4 5 5 5 7 7 23 23 3 3 5 5 23 23 3 3 4 4 24 24 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 4 4 12 12 4 4 11 11 7 7 32 32 7 7 33 33 11 11 34 34 12 12 35 35 13 13 14 14 15 15 19 19 15 15 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 16 16 16 4 4 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 5 36 37 38 7 23 8 24 9 10 25 9 10 25 8 24 8 24 11 12 11 12 11 12 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 17 14 17 13 17 13 17 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 -1.2296 179.0886 55.0602 174.4457 -66.5436 138.2996 -4.0906 -136.591 3.3137 -86.1408 153.4599 33.471 -157.5315 82.0692 -37.9197 3.6239 -143.1304 148.2038 1.4495 -166.513 13.0403 123.574 -56.8727 -21.9062 157.647 153.5896 -26.0412 -138.4028 41.9665 10.1405 -169.4903 -175.8604 -55.981 63.1352 -58.2377 61.6417 -179.242 62.3506 -177.77 -58.6537 -64.6227 174.474 54.6584 178.152 57.2488 -62.5669 57.5373 -63.3659 176.8184 179.3033 -0.9438 -0.2606 179.4923 -179.2682 1.8633 0.28 -178.5884 0.0492 179.5787 -179.7058 -0.1763 -0.0884 179.8825 178.7728 -1.2563 0.1432 179.9473 -179.3873 0.4168 -0.1238 -179.9276 179.9054 0.1016 -123.5045 56.5086 56.2982 -123.6886 179.9003 0.2333 -0.1128 -179.7798 179.927 0.3894 -0.0598 -179.5975 0.1762 -179.8408 179.8421 -0.1749 0.1699 -179.7836 179.7063 -0.2472 -0.0665 179.8989 179.9505 -0.0841 -0.107 179.9276 179.8465 -0.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12752 LenP2D= 39755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.77D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00342 0.00344 0.00519 0.00698 0.00900 0.00980 0.01627 0.01722 0.01747 0.01868 0.02037 0.02046 0.02069 0.02075 0.02082 0.02086 0.02092 0.02102 0.02106 0.02110 0.02112 0.02114 0.02118 0.02122 0.02157 0.02233 0.02410 0.03123 0.04114 0.04195 0.04719 0.04942 0.05524 0.05531 0.05633 0.05636 0.05955 0.05996 0.10167 0.10564 0.11395 0.12195 0.13196 0.15546 0.15907 0.15993 0.15994 0.15995 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16013 0.16019 0.16038 0.16050 0.16156 0.16390 0.17202 0.17220 0.18267 0.18434 0.21939 0.22002 0.22011 0.22678 0.23102 0.23759 0.23946 0.24999 0.25063 0.25133 0.25315 0.26836 0.28005 0.28907 0.29392 0.29783 0.31331 0.31856 0.32515 0.32557 0.32932 0.33101 0.33720 0.33738 0.33876 0.34150 0.34185 0.34257 0.34280 0.34291 0.34303 0.34441 0.34574 0.34867 0.34909 0.34946 0.34960 0.34967 0.34986 0.35045 0.35422 0.36268 0.39375 0.41507 0.41607 0.41691 0.42986 0.45009 0.45026 0.45190 0.45577 0.45638 0.45898 0.46275 0.47469 0.50209 0.95050 RFO step: Lambda=-1.19549530D-07. 1 2 3 0.00127287 0.00000179 0.00000000 0.00000171 0.00000018 0.00000018 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 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.65717 2.80012 2.36229 2.81871 2.82808 2.83464 2.95439 2.82274 2.08738 2.82198 2.07801 2.90956 2.90842 2.11706 2.68182 2.68028 2.08803 2.08672 2.08822 2.08890 2.08783 2.08662 2.66104 2.07419 2.66012 2.06610 2.68789 2.07083 2.68918 2.07051 2.81801 2.08471 2.07683 2.08467 2.68916 2.68910 2.66657 2.07101 2.66665 2.07127 2.67290 2.07103 2.67284 2.07113 2.07049 2.01040 2.04584 2.02420 2.09887 2.03495 2.18639 1.94036 1.99059 2.07181 2.06725 2.14316 1.99161 1.98544 1.88715 1.89184 1.92139 1.96451 1.89882 1.90010 2.08054 2.13215 2.07047 2.14842 1.89813 2.23646 1.92786 1.92074 1.94171 1.89538 1.89120 1.88571 1.94148 1.92919 1.92027 1.88916 1.88610 1.89639 2.10932 2.08826 2.08557 2.10004 2.07008 2.11304 2.11103 2.08413 2.08763 2.12077 2.07787 2.08422 2.05471 2.11403 2.11444 1.92594 1.82981 1.92340 1.94099 1.90320 1.93991 2.11061 2.11343 2.05914 2.11262 2.08506 2.08508 2.11281 2.08577 2.08413 2.09983 2.08855 2.09476 2.09964 2.08902 2.09448 2.08232 2.10050 2.10036 -0.01978 3.10376 1.03454 3.12599 -1.06833 2.40457 -0.12712 -2.41440 0.11611 -1.46919 2.67958 0.60302 -2.71904 1.42973 -0.64684 0.01854 -2.50224 2.53234 0.01156 -2.93276 0.20131 2.11174 -1.03737 -0.38662 2.74745 2.90372 -0.25710 -2.17682 0.94554 0.34592 -2.81490 3.13984 -1.05068 1.03878 -1.05411 1.03856 3.12801 1.05334 -3.13718 -1.04772 -1.05217 3.13177 1.03731 -3.13869 1.04526 -1.04920 1.03778 -1.06146 3.12727 3.13903 -0.01271 0.00470 3.13614 -3.13331 0.00063 0.00081 3.13474 -0.00380 3.10758 -3.13526 -0.02388 -0.00735 3.10646 -3.14110 -0.02729 -0.00257 -3.14157 -3.11389 0.03029 0.00814 -3.13604 -3.10557 0.03343 -2.56688 0.57314 0.57740 -2.56577 3.14122 0.03104 0.00115 -3.10902 -3.13944 0.03531 0.00062 -3.10781 -0.00210 -3.13333 3.10807 -0.02316 -0.00145 -3.13214 3.10701 -0.02367 0.00125 -3.14078 3.13244 -0.00960 0.00050 -3.14064 3.13115 -0.00999 0.00004 0.00004 0.00010 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 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0.00023 0.00010 0.00021 0.00017 0.00019 0.00031 0.00028 0.00030 -0.00011 -0.00007 0.00003 0.00006 0.00024 0.00019 0.00008 0.00003 0.00002 -0.00003 -0.00025 -0.00045 0.00002 -0.00018 -0.00007 -0.00027 -0.00027 -0.00027 -0.00016 -0.00022 -0.00023 -0.00012 -0.00019 -0.00020 -0.00009 -0.00010 -0.00003 -0.00004 -0.00015 -0.00007 -0.00008 -0.00017 -0.00010 -0.00011 -0.00018 -0.00026 -0.00013 -0.00021 0.00010 -0.00007 0.00005 -0.00012 0.00010 0.00004 0.00017 0.00012 0.00007 0.00003 0.00025 0.00020 0.00002 0.00010 0.00007 0.00014 -0.00011 -0.00018 -0.00006 -0.00014 -0.00008 -0.00006 -0.00001 0.00001 0.00002 0.00008 0.00000 0.00006 -0.00006 0.00004 -0.00004 0.00006 0.00003 0.00016 -0.00004 0.00009 0.00004 0.00016 -0.00006 0.00005 -0.00003 -0.00001 -0.00016 -0.00014 -0.00001 -0.00002 -0.00012 -0.00014 -0.00001 0.00006 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00008 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00002 0.00004 0.00003 0.00002 0.00004 0.00000 0.00005 0.00000 0.00001 0.00007 0.00002 0.00009 0.00000 -0.00013 0.00000 0.00008 0.00002 0.00014 -0.00005 0.00008 -0.00003 -0.00008 0.00002 -0.00003 0.00007 -0.00004 0.00000 -0.00001 0.00004 -0.00008 0.00003 -0.00009 0.00001 0.00008 0.00002 0.00004 -0.00005 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00005 0.00007 -0.00002 0.00010 0.00003 -0.00013 -0.00008 0.00007 0.00004 -0.00009 -0.00003 0.00009 -0.00013 0.00004 0.00009 -0.00004 -0.00001 0.00005 -0.00006 0.00001 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00052 -0.00042 0.00356 0.00345 0.00362 -0.00012 0.00007 0.00002 0.00002 -0.00006 0.00000 -0.00001 -0.00011 -0.00006 -0.00006 -0.00013 -0.00004 0.00006 0.00015 0.00048 0.00071 0.00046 0.00070 0.00025 0.00048 -0.00087 -0.00076 -0.00080 -0.00069 -0.00088 -0.00077 -0.00011 -0.00009 -0.00013 -0.00016 -0.00014 -0.00018 -0.00020 -0.00018 -0.00022 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00019 0.00018 -0.00003 -0.00005 -0.00022 0.00001 0.00001 0.00024 -0.00003 -0.00011 -0.00001 -0.00010 0.00007 0.00018 -0.00016 -0.00005 0.00010 -0.00023 0.00019 -0.00015 -0.00012 0.00021 -0.00024 0.00010 0.00032 0.00053 -0.00003 0.00018 0.00006 0.00003 -0.00015 -0.00017 -0.00011 -0.00007 0.00009 0.00013 0.00009 -0.00005 0.00011 -0.00003 0.00002 -0.00006 -0.00002 -0.00010 0.00003 -0.00007 0.00017 0.00007 -0.00008 0.00001 0.00000 0.00009 0.00026 0.00012 0.00029 0.00001 -0.00010 -0.00001 -0.00019 -0.00004 0.00005 -0.00025 0.00007 0.00005 0.00007 0.00003 -0.00005 0.00002 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00015 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00015 0.00001 0.00004 0.00014 -0.00040 0.00027 -0.00015 0.00007 0.00033 -0.00026 0.00032 -0.00024 -0.00012 0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00008 -0.00025 0.00017 -0.00021 0.00026 -0.00005 -0.00011 -0.00002 -0.00010 0.00008 0.00004 0.00012 -0.00006 -0.00011 -0.00008 0.00004 0.00013 0.00010 -0.00009 -0.00006 0.00015 -0.00006 -0.00013 0.00019 -0.00009 0.00024 -0.00016 -0.00011 0.00027 -0.00016 0.00019 -0.00002 -0.00016 -0.00009 0.00006 0.00013 -0.00012 -0.00009 0.00013 -0.00014 -0.00005 0.00019 -0.00011 -0.00017 0.00027 -0.00012 -0.00015 0.00026 -0.00005 0.00013 -0.00007 -0.00006 0.00012 -0.00007 0.00014 -0.00008 -0.00006 -0.00028 -0.00036 0.00508 0.00492 0.00518 -0.00029 0.00001 0.00024 0.00012 0.00015 0.00017 0.00018 0.00020 0.00022 0.00023 -0.00024 -0.00011 0.00009 0.00021 0.00072 0.00090 0.00054 0.00073 0.00027 0.00045 -0.00112 -0.00121 -0.00078 -0.00086 -0.00095 -0.00103 -0.00038 -0.00037 -0.00030 -0.00038 -0.00037 -0.00030 -0.00040 -0.00038 -0.00032 -0.00013 -0.00007 -0.00007 -0.00016 -0.00009 -0.00009 -0.00015 -0.00008 -0.00008 0.00002 -0.00008 -0.00016 -0.00025 -0.00012 -0.00007 0.00006 0.00012 0.00007 -0.00007 0.00016 0.00003 0.00014 0.00021 0.00008 0.00015 0.00013 -0.00013 0.00026 0.00000 -0.00023 0.00003 -0.00030 -0.00004 0.00023 0.00046 -0.00004 0.00019 0.00008 0.00012 -0.00015 -0.00011 -0.00017 -0.00003 0.00005 0.00019 0.00012 0.00011 0.00008 0.00006 0.00006 0.00010 -0.00008 -0.00004 0.00000 -0.00008 0.00001 -0.00007 -0.00009 -0.00001 -0.00012 -0.00005 2.65743 2.80023 2.36258 2.81872 2.82798 2.83463 2.95420 2.82270 2.08743 2.82173 2.07808 2.90960 2.90850 2.11709 2.68177 2.68030 2.08803 2.08669 2.08819 2.08887 2.08782 2.08660 2.66104 2.07418 2.66010 2.06611 2.68790 2.07082 2.68916 2.07051 2.81815 2.08472 2.07685 2.08464 2.68913 2.68911 2.66657 2.07102 2.66665 2.07125 2.67288 2.07102 2.67282 2.07112 2.07051 2.01024 2.04585 2.02424 2.09902 2.03455 2.18666 1.94021 1.99066 2.07215 2.06699 2.14348 1.99137 1.98532 1.88719 1.89183 1.92138 1.96448 1.89883 1.90009 2.08062 2.13190 2.07065 2.14821 1.89839 2.23642 1.92776 1.92071 1.94161 1.89546 1.89124 1.88583 1.94141 1.92908 1.92019 1.88920 1.88623 1.89649 2.10922 2.08820 2.08572 2.09997 2.06996 2.11323 2.11094 2.08437 2.08748 2.12066 2.07814 2.08406 2.05490 2.11401 2.11428 1.92584 1.82987 1.92352 1.94086 1.90310 1.94004 2.11047 2.11337 2.05934 2.11251 2.08489 2.08535 2.11270 2.08562 2.08440 2.09978 2.08867 2.09469 2.09958 2.08914 2.09441 2.08246 2.10042 2.10030 -0.02005 3.10341 1.03961 3.13091 -1.06315 2.40428 -0.12711 -2.41416 0.11623 -1.46904 2.67975 0.60320 -2.71884 1.42995 -0.64660 0.01830 -2.50236 2.53243 0.01177 -2.93205 0.20221 2.11229 -1.03665 -0.38635 2.74790 2.90260 -0.25831 -2.17759 0.94468 0.34498 -2.81593 3.13946 -1.05104 1.03848 -1.05449 1.03819 3.12771 1.05294 -3.13756 -1.04803 -1.05231 3.13171 1.03725 -3.13884 1.04517 -1.04929 1.03763 -1.06154 3.12719 3.13905 -0.01279 0.00454 3.13589 -3.13343 0.00057 0.00086 3.13486 -0.00373 3.10751 -3.13510 -0.02385 -0.00721 3.10666 -3.14102 -0.02715 -0.00245 3.14148 -3.11363 0.03029 0.00791 -3.13601 -3.10587 0.03339 -2.56665 0.57360 0.57736 -2.56558 3.14129 0.03116 0.00100 -3.10913 -3.13961 0.03528 0.00068 -3.10762 -0.00198 -3.13322 3.10814 -0.02309 -0.00139 -3.13204 3.10693 -0.02372 0.00125 -3.14087 3.13245 -0.00966 0.00042 -3.14065 3.13103 -0.01004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000014 0.009393 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.740204e-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 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 8 16 8 4 5 6 5 7 23 8 24 9 10 25 11 12 26 27 28 29 30 31 13 32 14 33 15 34 15 35 17 36 37 38 18 19 20 39 21 40 22 41 22 42 43 1.4061 1.4818 1.2501 1.4916 1.4966 1.5 1.5634 1.4937 1.1046 1.4933 1.0996 1.5397 1.5391 1.1203 1.4192 1.4183 1.1049 1.1042 1.105 1.1054 1.1048 1.1042 1.4082 1.0976 1.4077 1.0933 1.4224 1.0958 1.4231 1.0957 1.4912 1.1032 1.099 1.1032 1.423 1.423 1.4111 1.0959 1.4111 1.0961 1.4144 1.0959 1.4144 1.096 1.0957 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 4 5 3 3 5 5 7 3 3 4 4 8 3 3 3 9 9 10 4 4 11 1 1 2 6 6 6 26 26 27 6 6 6 29 29 30 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 1 1 1 36 36 37 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 6 6 7 23 7 23 23 8 24 8 24 24 9 10 25 10 25 25 11 12 12 2 5 5 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 17 17 36 37 38 37 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 115.1872 117.2182 115.9782 120.2567 116.5938 125.2708 111.1746 114.0523 118.706 118.4449 122.7941 114.111 113.7571 108.1258 108.3943 110.0876 112.5584 108.7942 108.8676 119.2059 122.1633 118.6294 123.0957 108.7551 128.1398 110.4584 110.0502 111.2518 108.5975 108.3575 108.0434 111.2385 110.5347 110.0231 108.2411 108.0657 108.6552 120.8549 119.6483 119.4942 120.3232 118.607 121.0683 120.9531 119.4117 119.6126 121.5113 119.0529 119.4168 117.7261 121.125 121.1487 110.348 104.8401 110.2024 111.2104 109.0452 111.1486 120.9293 121.0904 117.9803 121.0444 119.465 119.4664 121.0553 119.5058 119.412 120.3115 119.6649 120.0209 120.3004 119.6918 120.0049 119.308 120.35 120.342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 8 8 8 6 6 6 6 4 4 4 5 5 5 7 7 23 23 3 3 5 5 23 23 3 3 4 4 24 24 3 3 3 10 10 10 25 25 25 3 3 3 9 9 9 25 25 25 4 4 12 12 4 4 11 11 7 7 32 32 7 7 33 33 11 11 34 34 12 12 35 35 13 13 14 14 15 15 19 19 15 15 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 16 16 16 4 4 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 5 36 37 38 7 23 8 24 9 10 25 9 10 25 8 24 8 24 11 12 11 12 11 12 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 17 14 17 13 17 13 17 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 -1.1331 177.8326 59.2745 179.1062 -61.2107 137.7719 -7.2837 -138.3349 6.6526 -84.1783 153.5287 34.5503 -155.7897 81.9173 -37.0611 1.0624 -143.368 145.0925 0.6621 -168.0349 11.534 120.9941 -59.437 -22.1518 157.4172 166.3709 -14.7309 -124.7225 54.1757 19.82 -161.2818 179.8997 -60.1994 59.5177 -60.396 59.5048 179.222 60.3521 -179.747 -60.0299 -60.285 179.4375 59.4337 -179.8336 59.8889 -60.1148 59.4604 -60.8171 179.1792 179.8534 -0.7281 0.2691 179.6877 -179.5252 0.0363 0.0461 179.6076 -0.2176 178.0512 -179.6371 -1.3682 -0.4214 177.9869 -179.9719 -1.5637 -0.1474 180.0011 -178.4128 1.7357 0.4666 -179.6819 -177.936 1.9155 -147.0712 32.8387 33.0823 -147.0077 179.9785 1.7787 0.0659 -178.1339 -179.8768 2.023 0.0358 -178.0645 -0.1206 -179.5266 178.0792 -1.3268 -0.0834 -179.4583 178.0186 -1.3563 0.0719 -179.9537 179.4757 -0.5498 0.0289 -179.9455 179.4019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 274.2087999999998 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4.076670 4.789739 2.517890 0.000000 6.393523 5.260861 2.706713 3.685859 4.187283 2.180762 4.317511 5.164816 1.104243 2.809497 5.432075 4.356501 6.369325 5.475893 6.414330 7.567346 7.703442 8.404710 8.496475 9.696827 9.777373 10.329140 3.994698 4.707274 3.097703 1.794014 0.000000 6.316037 5.609343 2.719645 2.988622 3.960781 2.196609 3.665399 5.232424 1.105037 3.523105 4.432033 4.214328 5.480796 5.299510 5.881248 7.639051 7.218065 8.172166 7.802966 9.462050 9.145497 9.906320 2.846349 4.321507 2.527732 1.791953 1.787837 0.000000 4.227985 4.231299 2.730477 3.949170 2.947509 2.196186 5.248055 3.635061 3.523483 1.105398 6.453259 5.601628 7.695385 6.995402 7.958476 5.373042 9.403999 9.959756 10.420322 11.362320 11.768677 12.205646 4.270915 2.781317 2.524598 3.835675 3.822165 4.370640 0.000000 5.895790 5.669330 3.435331 4.671219 4.189381 2.186852 5.953658 5.160050 2.820071 1.104832 7.102840 6.323063 8.342721 7.687130 8.627591 7.109932 10.059918 10.721429 10.955109 12.101243 12.309398 12.843705 4.770629 4.047898 2.522647 2.632279 3.170456 3.836011 1.790843 0.000000 5.255255 4.410665 2.704598 4.183367 3.645055 2.179851 5.192983 4.255969 2.813733 1.104193 6.521995 5.195440 7.606084 6.502854 7.625572 6.285571 8.991436 9.474566 10.023859 10.835158 11.319531 11.695892 4.686984 3.946767 3.097630 3.183108 2.610925 3.822048 1.788342 1.794534 0.000000 5.190011 5.184170 4.185569 2.713681 3.945555 5.031238 2.181714 4.656898 5.311123 6.430941 1.097616 3.437081 2.170164 3.906781 3.451736 6.232893 4.706489 5.892401 5.087860 7.112142 6.460448 7.363245 2.445619 4.322867 4.832411 6.157536 5.805470 4.550993 6.571114 7.175071 6.857580 0.000000 4.517524 2.613699 2.635615 2.753895 3.213412 3.965845 2.166110 3.170070 4.210243 4.702782 3.426091 1.093331 3.914438 2.182984 3.463544 5.212514 4.720011 5.098710 5.907934 6.471777 7.127698 7.377050 3.789766 4.303771 4.730370 5.304549 3.847313 4.143776 4.974555 5.712404 4.383619 4.334000 0.000000 6.764664 6.273147 5.998273 4.679906 5.886209 7.053504 3.445464 6.169006 7.091964 8.412033 2.167805 3.916662 1.095838 3.433532 2.182750 7.430544 2.753997 4.061870 2.771738 5.034185 4.063912 5.043073 4.758001 6.499155 7.087213 8.016930 7.303966 6.260170 8.613240 9.238558 8.607999 2.486809 5.009870 0.000000 6.302994 4.425209 5.043416 4.709929 5.442354 6.334818 3.437092 5.171188 6.291342 7.179097 3.904447 2.163335 3.431865 1.095666 2.181096 6.644832 2.751685 2.769082 4.059160 4.060609 5.030976 5.039649 5.574098 6.508328 7.019489 7.362556 5.844159 5.948100 7.477563 8.153000 6.800878 5.002049 2.504200 4.345645 0.000000 2.132936 2.699015 5.166037 5.394107 4.098614 6.207214 5.754540 2.722902 7.524481 6.015912 6.647488 5.691892 7.371700 6.526802 7.337404 1.103180 8.430508 8.448350 9.691566 9.686188 10.788050 10.793417 6.167511 4.358129 6.479154 8.351591 7.556270 7.880779 5.226822 6.983235 6.014667 7.008461 5.306577 8.174047 6.816639 0.000000 2.058547 3.801553 5.786219 5.639315 4.414253 6.760122 6.054732 3.320881 8.156881 6.780223 6.639878 6.347593 7.409765 7.152026 7.664603 1.099014 8.757840 8.928713 9.876011 10.141634 10.984720 11.112916 6.166166 4.357653 6.740310 8.945318 8.407721 8.373128 5.921823 7.676351 7.043740 6.754254 6.234742 8.028609 7.645696 1.817174 0.000000 2.131094 2.736995 5.261451 5.003211 4.080899 6.522920 5.007432 2.734819 7.722631 6.746384 5.596087 5.024480 6.133898 5.620794 6.162168 1.103161 7.151758 7.198636 8.344935 8.392284 9.394105 9.422860 5.739522 4.462501 6.708447 8.656260 7.814084 7.828985 6.104756 7.774245 6.821951 5.957263 4.973072 6.811618 6.019445 1.796721 1.816487 0.000000 7.364304 5.767467 7.007180 6.430157 7.069665 8.392612 5.038116 6.533745 8.471095 9.246179 5.021444 4.051910 4.055970 2.767048 2.748087 7.356711 2.181834 1.095934 3.435435 2.171103 3.914590 3.439126 7.218485 8.070905 8.963793 9.553231 8.098817 8.052279 9.403976 10.264441 8.913643 6.026961 4.560606 4.558339 2.283224 7.622142 8.242746 6.466924 0.000000 8.739754 7.815575 7.528984 6.419271 7.725402 8.534121 5.051506 7.965011 8.237846 9.885091 4.061058 5.035644 2.771017 4.059609 2.752197 9.311159 2.182354 3.435824 1.096067 3.914454 2.170660 3.438765 6.579192 8.464892 8.732826 9.131893 8.241485 7.349232 10.249806 10.681765 9.911384 4.554273 6.043979 2.286152 4.556442 9.931438 10.011437 8.602519 4.346942 0.000000 9.752786 8.223699 9.450503 8.814671 9.536450 10.796988 7.368109 8.999872 10.743593 11.687245 7.109611 6.456024 5.895992 5.089354 4.707761 9.623520 3.455047 2.173254 3.914676 1.095941 3.436834 2.180100 9.518011 10.517948 11.357160 11.796484 10.332154 10.242125 11.883893 12.684036 11.320883 8.024475 6.986921 6.037433 4.554909 9.893561 10.440284 8.651837 2.492700 5.010387 0.000000 10.817562 9.766222 9.847680 8.806381 10.029065 10.914042 7.377045 10.081109 10.573472 12.206077 6.462001 7.119075 5.091642 5.898118 4.710038 11.174499 3.455371 3.914959 2.173624 3.436776 1.095993 2.179941 9.041422 10.818007 11.179418 11.472012 10.460421 9.711955 12.567149 13.032629 12.131803 6.977968 8.041019 4.558620 6.034143 11.753805 11.868927 10.329892 5.010576 2.492379 4.346353 0.000000 11.263001 9.950958 10.661843 9.806560 10.799934 11.891577 8.313272 10.527244 11.659735 12.995616 7.685797 7.687622 6.300113 6.300239 5.445705 11.326593 3.954481 3.444584 3.444446 2.183391 2.183276 1.095656 10.285622 11.704385 12.320680 12.644547 11.365242 10.959458 13.285836 13.918634 12.750214 8.416657 8.430414 6.050301 6.046683 11.757597 12.073395 10.370698 4.343845 4.343322 2.516386 2.515983 0.000000 0.4941207 0.1224555 0.1078187 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= 252 252 252 252 252 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12688 LenP2D= 39434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.75D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -940.132216784388 -940.170812895963 -0.038596111574 -940.379941238389 -0.209128342426 -939.694095274765 0.685845963624 -940.464163890270 -0.770068615505 -940.523198718414 -0.059034828144 -940.524372048730 -0.001173330316 -940.524466455805 -0.000094407074 -940.524483049028 -0.000016593223 -940.524501196877 -0.000018147849 -940.524500326703 0.000000870174 -940.524501718824 -0.000001392121 -940.524501773249 -0.000000054425 -940.524501817612 -0.000000044363 -940.524501820222 -0.000000002610 -940.524501820416 -0.000000000194 -940.524501820423 -0.000000000007 -940.524501820429 -0.000000000006 -940.524501820 18 9.367309198913e+02 -5.541297485688e+03 1.988568375328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.81907351e-01 1.22323191e-01 6.74328382e-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 41 42 43 8 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 1 1 -0.013241717 0.000827893 0.016731591 0.043779971 -0.007289468 -0.055191629 -0.002712092 -0.005091884 0.004305422 0.004266182 -0.005556103 0.001241143 -0.005932047 0.003943699 -0.003667847 0.001541085 0.000233221 -0.002039052 -0.009431237 -0.001584256 0.004409218 -0.039373117 0.001936348 0.050189963 0.002324353 -0.002356536 -0.001370492 -0.000704993 0.001274519 -0.003164586 -0.001400955 -0.000339635 0.003954255 -0.006057946 0.000002282 -0.014004933 0.002845044 -0.002373865 0.005732729 -0.001850179 0.002273184 -0.005258541 0.010871902 0.000409957 -0.000423881 -0.003432720 0.004672344 0.001939770 -0.010331720 -0.000217286 0.001667238 -0.002035619 0.003720668 -0.005170293 -0.000026796 -0.003341946 0.005353662 0.004086101 0.007495072 -0.006110150 0.005814884 -0.007418236 0.004540041 0.010559522 0.000152334 -0.001671428 -0.004943376 0.002745678 -0.002742312 0.003471146 -0.005063817 -0.001675002 0.002723513 0.001700751 -0.001564921 -0.005902163 -0.003822745 0.001796510 0.000235988 0.002366175 -0.003713462 0.003745769 -0.000576323 0.005271639 -0.002150346 0.006030350 0.002488264 -0.005142165 -0.004364626 0.002069566 0.003720730 -0.001415945 -0.002105210 -0.003134548 -0.000189937 0.005303817 0.001000861 -0.002153615 0.003811035 0.003632570 0.000238119 0.003151967 0.002116023 -0.000457604 -0.003301352 0.000609327 0.002570876 -0.005945711 0.000353117 0.006655638 -0.002234502 0.005170991 0.004760313 -0.002090022 -0.003011671 0.003029464 -0.001046817 -0.002733023 -0.003419986 0.002136502 0.002238224 0.003745627 -0.002509260 0.003021609 -0.003778608 0.001748207 0.005419518 0.000027906 -0.000841137 0.055191629 0.009467649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.538769950940 -940.538811697801 -0.000041746861 -940.538851720727 -0.000040022926 -940.538846615113 0.000005105614 -940.538852668714 -0.000006053602 -940.538852675399 -0.000000006684 -940.538852767634 -0.000000092235 -940.538852777694 -0.000000010059 -940.538852778160 -0.000000000467 -940.538852778210 -0.000000000050 -940.538852778233 -0.000000000023 -940.538852778 11 9.357709765475e+02 -5.499895771130e+03 1.968364469185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804419 -18.756990 -14.013896 -10.025458 -9.951317 -9.949676 -9.947842 -9.940087 -9.914223 -9.912974 -9.912492 -9.904363 -9.904252 -9.904046 -9.903586 -9.902345 -9.901767 -9.901695 -9.898015 -9.894063 -9.886089 -9.885933 -1.003376 -0.927256 -0.900007 -0.784987 -0.766138 -0.730876 -0.704889 -0.675909 -0.674558 -0.667185 -0.657480 -0.622057 -0.605697 -0.591417 -0.556839 -0.549153 -0.533353 -0.522170 -0.507416 -0.494489 -0.474708 -0.462535 -0.454123 -0.427150 -0.420567 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1.13243 0.85926 0.95312 0.89507 1.23717 0.96670 1.20446 0.45626 0.15480 0.41772 1.13254 0.85913 0.97801 0.85823 1.02565 1.30855 1.04018 0.32910 0.44470 0.25223 1.15982 0.83025 0.86701 0.89138 0.95142 0.87442 1.07724 0.13552 0.08780 0.28482 1.17433 0.81395 0.74427 0.61445 0.87732 0.85405 0.87652 0.02252 0.15152 0.14450 1.17426 0.81405 0.74340 0.57913 0.92397 0.81372 0.89324 0.19250 0.00974 0.11625 1.17444 0.81413 0.74057 0.54074 0.81341 0.84231 0.91065 0.02300 0.00351 0.12460 1.17437 0.81392 0.75599 0.42246 0.89021 0.78131 0.92767 -0.15058 0.21238 -0.28669 1.17464 0.81389 0.80561 0.26293 0.76496 0.84892 0.82621 0.13902 0.04739 0.08643 1.17424 0.81431 0.72601 0.69356 0.91713 0.86391 0.92974 0.20073 0.13752 0.24116 1.17424 0.81431 0.72593 0.69234 0.88859 0.91927 0.90334 0.17215 0.21514 0.19480 1.17438 0.81399 0.74864 0.56631 0.92395 0.76343 0.92778 0.09236 0.26174 0.16139 1.17438 0.81393 0.75309 0.58019 0.93732 0.73624 0.93846 0.06219 0.22249 0.14616 1.17437 0.81398 0.74771 0.57426 0.92699 0.76424 0.92511 0.11577 0.24876 0.11960 1.17437 0.81396 0.74868 0.57433 0.92505 0.75855 0.93219 0.07142 0.25289 0.15993 1.17437 0.81387 0.75448 0.45497 0.90697 0.76887 0.92207 -0.11667 0.22910 -0.25663 1.17437 0.81433 0.75156 0.67069 0.96350 0.73283 0.93326 0.19390 0.09671 0.17221 1.17438 0.81385 0.75498 0.45159 0.90736 0.81316 0.87533 -0.12050 0.06029 -0.06749 1.17438 0.81401 0.75133 0.56033 0.92676 0.81504 0.86971 0.08967 0.21204 0.18266 1.17438 0.81401 0.75108 0.55842 0.91953 0.81664 0.87562 0.06076 0.21725 0.21097 1.17442 0.81412 0.75454 0.52749 0.91720 0.80811 0.87846 0.00180 0.20153 0.15991 1.17442 0.81413 0.75448 0.52703 0.92238 0.80786 0.87362 0.04746 0.19715 0.11876 1.17442 0.81416 0.75531 0.53073 0.93635 0.80174 0.86374 0.14564 0.15846 0.06271 0.51397 0.25396 0.50980 0.23010 0.51570 0.31323 0.50966 0.28367 0.50801 0.26101 0.51083 0.26339 0.51105 0.26646 0.50972 0.28298 0.50790 0.25926 0.51645 0.25659 0.50890 0.20744 0.51692 0.24703 0.51667 0.24496 0.50971 0.24936 0.51326 0.25445 0.50980 0.24696 0.51659 0.24156 0.51700 0.24617 0.51625 0.25901 0.51635 0.25969 0.51601 0.25556 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 41 42 43 O 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 H H -0.276985 -0.228323 -0.159673 -0.273450 -0.260285 0.012653 0.458952 0.229996 -0.698313 -0.700128 -0.433967 -0.364461 -0.410793 -0.411382 0.348605 -0.503367 0.337049 -0.395934 -0.398670 -0.237591 -0.237284 -0.243261 0.232066 0.260098 0.171067 0.206671 0.230982 0.225785 0.222495 0.207299 0.232837 0.226965 0.283659 0.236045 0.238367 0.240929 0.232296 0.243243 0.241842 0.236829 0.224740 0.223960 0.228436 0.00000 -6.22282559e-01 7.89069078e-02 8.15990867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5817 0.2006 2.0740 2.6160 -110.8321 -121.4518 -126.1580 0.8485 -4.6602 -4.9352 8.6485 -1.9712 -6.6774 0.8485 -4.6602 -4.9352 37.0604 85.7944 6.3651 -43.8867 -11.5939 2.2486 23.1480 -3.5975 -6.9375 -14.2873 -9592.8606 -1912.3362 -780.8910 225.3128 -146.9580 54.2777 87.5125 -121.9612 107.0573 -2050.4242 -1845.7815 -517.1206 -107.0115 5.7849 82.0789 0 -940.5388528 4.019E-9 2.741E-5 6.4299818,-1.4655344,-4.9644475,0.6308205,-3.4647395,-3.6691972 C01 [X(C19H21N1O2)] -0.6222826 0.0789069 0.8159909 @ -0.000071377 0.000016473 -0.000032175 0.000066709 0.000018357 -0.000080621 -0.000023195 -0.000034275 0.000027921 0.000028545 0.000033167 -0.000063626 0.000084507 0.000065973 -0.000060934 -0.000000984 0.000006194 0.000015033 0.000019583 -0.000016733 0.000049902 -0.000067941 -0.000098686 0.000156512 0.000009033 -0.000012532 -0.000005206 -0.000014537 0.000005046 -0.000015884 -0.000003975 0.000004232 0.000001035 0.000010514 -0.000000863 -0.000014854 -0.000001700 -0.000006339 0.000005944 -0.000004748 0.000010022 -0.000012765 -0.000037788 -0.000016550 0.000008161 0.000044341 0.000036542 0.000010406 0.000036536 0.000016006 -0.000009651 -0.000006137 -0.000010393 -0.000011805 0.000008473 -0.000003436 0.000017620 -0.000004819 0.000000937 0.000000904 -0.000005888 -0.000005647 -0.000001537 -0.000013865 0.000002072 -0.000001281 -0.000024399 -0.000011264 0.000002114 0.000001941 -0.000013057 0.000020876 -0.000005419 -0.000001765 0.000002664 -0.000001576 0.000005712 0.000003950 -0.000004592 0.000000543 0.000005947 -0.000005201 0.000008962 -0.000001900 0.000004593 -0.000006202 0.000005868 0.000005677 0.000001835 0.000004591 -0.000000358 -0.000002417 0.000006185 -0.000004351 0.000001659 -0.000007478 -0.000012742 0.000004953 0.000006360 0.000005538 0.000006672 -0.000010272 0.000011362 0.000001542 0.000005614 -0.000009719 0.000005122 0.000011326 0.000005136 0.000003748 0.000000679 -0.000012093 -0.000010430 -0.000021759 -0.000010725 -0.000001997 0.000003843 -0.000005738 0.000000169 -0.000011581 0.000005983 -0.000005665 0.000002421 0.000005062 0.000003891 -0.000008556 0.000000335 -0.000001576 -0.000003992 274.2087999999998 AuxInfo=1/0/N:9,10,16,22,20,21,18,19,13,14,11,12,6,17,15,7,4,5,8,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:43OO1NCCCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s6;s7;s7;s11;s12;s13s14;s1;s15;s17;s17;s18;s19;s20s21;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000288932 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:9,10,16,22,20,21,18,19,13,14,11,12,6,17,15,7,4,5,8,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:43OO1NCCCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s6;s7;s7;s11;s12;s13s14;s1;s15;s17;s17;s18;s19;s20s21;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1973.inp" -scrdir="/scratch/" chk=000288932-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 000288932 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 16 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000208 0.000049 0.073486 0.020995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.868543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.2214646654 262 612 262 79 79 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 43 43 43 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 0 0 0 274.2087999999998 AuxInfo=1/0/N:9,10,16,22,20,21,18,19,13,14,11,12,6,17,15,7,4,5,8,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:43OO1NCCCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s6;s7;s7;s11;s12;s13s14;s1;s15;s17;s17;s18;s19;s20s21;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336538 0.000000 3.740440 3.016391 0.000000 3.645505 3.296443 1.491596 0.000000 2.357423 2.469504 1.496554 1.563395 0.000000 4.748689 4.361271 1.500024 2.553750 2.540940 0.000000 4.254358 3.421833 2.588706 1.493731 2.715222 3.818351 0.000000 1.406113 1.250068 2.572268 2.683884 1.493326 3.796669 3.235036 0.000000 6.113234 5.373598 2.461235 3.254085 3.805639 1.539671 4.146963 5.020646 0.000000 4.944391 4.569980 2.464918 3.805023 3.219682 1.539072 5.043062 4.108218 2.560753 0.000000 5.040748 4.577302 3.866229 2.512767 3.786015 4.925052 1.419159 4.297802 5.138863 6.266661 0.000000 4.665151 3.112874 3.012013 2.549228 3.382963 4.355243 1.418343 3.457739 4.541619 5.344006 2.440204 0.000000 6.013703 5.299502 5.040026 3.814686 5.017291 6.170270 2.459017 5.273252 6.233412 7.477346 1.408162 2.821182 0.000000 5.703888 4.103512 4.415498 3.833962 4.718704 5.721899 2.451386 4.614948 5.745588 6.720737 2.809191 1.407677 2.435492 0.000000 6.327908 5.124404 5.291015 4.360914 5.428135 6.535409 2.867583 5.431870 6.521373 7.701572 2.463010 2.469947 1.422370 1.423051 0.000000 1.481758 2.735207 4.992595 4.927996 3.731136 6.088061 5.252888 2.438475 7.414991 6.137385 5.972507 5.394501 6.713160 6.207621 6.839334 0.000000 7.611269 6.348096 6.749845 5.852112 6.887936 7.989897 4.358804 6.773902 7.887007 9.133526 3.831805 3.836397 2.537655 2.538539 1.491226 7.951112 0.000000 7.981901 6.521558 7.426847 6.700428 7.529922 8.753382 5.232572 7.160464 8.717748 9.741669 4.950865 4.420619 3.770512 3.039097 2.535788 8.086129 1.423044 0.000000 8.715382 7.621691 7.711695 6.694005 7.880038 8.835691 5.239334 7.926377 8.602715 10.093730 4.423187 4.960006 3.040301 3.772545 2.537773 9.134101 1.423008 2.439291 0.000000 9.316032 7.871654 8.828475 8.091573 8.937130 10.138023 6.613872 8.539586 10.039410 11.129772 6.231855 5.818707 4.956579 4.424823 3.834187 9.332102 2.467251 1.411089 2.818779 0.000000 9.951687 8.805300 9.069878 8.086322 9.234211 10.209628 6.619311 9.191586 9.940285 11.439850 5.820977 6.238999 4.425883 4.958112 3.835617 10.253605 2.467387 2.819013 1.411129 2.441262 0.000000 10.228662 8.922930 9.574475 8.710910 9.712592 10.806729 7.217618 9.470913 10.601220 11.919515 6.606085 6.608384 5.229341 5.229602 4.350049 10.350319 2.858825 2.450809 2.450679 1.414437 1.414404 0.000000 4.229149 4.314015 2.218137 1.104595 2.216280 2.698438 2.190050 3.526624 3.291203 4.095107 2.681052 3.461209 4.076172 4.621201 4.899373 5.603460 6.364070 7.363269 7.017562 8.717844 8.427670 9.196264 0.000000 2.443143 3.345014 2.239771 2.248994 1.099634 2.707678 3.567305 2.182269 4.122608 3.253238 4.422644 4.420498 5.739008 5.735511 6.323631 3.918715 7.788414 8.494190 8.701813 9.893073 10.071877 10.616522 2.411766 0.000000 4.780104 4.903435 2.158584 2.675283 2.666671 1.120299 4.094660 4.090149 2.176482 2.176919 4.973039 4.929197 6.319028 6.280441 6.907861 6.217863 8.385631 9.255784 9.134093 10.640736 10.535220 11.229054 2.394239 2.420608 0.000000 6.929126 6.352852 3.432194 4.219106 4.664866 2.186491 5.192778 5.930711 1.104940 2.823102 6.098769 5.642129 7.213960 6.826919 7.561383 8.265576 8.910221 9.774157 9.557633 11.078457 10.888478 11.595324 4.076670 4.789739 2.517890 0.000000 6.393524 5.260862 2.706713 3.685859 4.187283 2.180762 4.317511 5.164817 1.104243 2.809497 5.432075 4.356501 6.369325 5.475893 6.414331 7.567346 7.703443 8.404710 8.496475 9.696828 9.777373 10.329141 3.994698 4.707274 3.097702 1.794013 0.000000 6.316038 5.609344 2.719645 2.988622 3.960780 2.196610 3.665398 5.232424 1.105037 3.523105 4.432033 4.214328 5.480796 5.299510 5.881249 7.639051 7.218066 8.172165 7.802966 9.462050 9.145496 9.906320 2.846349 4.321508 2.527731 1.791952 1.787837 0.000000 4.227986 4.231299 2.730477 3.949170 2.947509 2.196186 5.248054 3.635060 3.523483 1.105398 6.453259 5.601628 7.695385 6.995402 7.958476 5.373042 9.403999 9.959755 10.420322 11.362320 11.768676 12.205646 4.270915 2.781317 2.524598 3.835675 3.822164 4.370640 0.000000 5.895790 5.669331 3.435330 4.671219 4.189380 2.186852 5.953658 5.160050 2.820071 1.104832 7.102840 6.323063 8.342721 7.687130 8.627591 7.109932 10.059919 10.721429 10.955109 12.101243 12.309397 12.843706 4.770629 4.047898 2.522646 2.632279 3.170456 3.836011 1.790843 0.000000 5.255256 4.410666 2.704598 4.183367 3.645054 2.179852 5.192982 4.255969 2.813733 1.104194 6.521996 5.195440 7.606084 6.502854 7.625573 6.285571 8.991437 9.474566 10.023859 10.835158 11.319531 11.695893 4.686985 3.946767 3.097630 3.183108 2.610925 3.822048 1.788342 1.794535 0.000000 5.190011 5.184170 4.185569 2.713681 3.945555 5.031237 2.181714 4.656898 5.311123 6.430941 1.097616 3.437081 2.170164 3.906781 3.451736 6.232893 4.706489 5.892401 5.087860 7.112142 6.460448 7.363245 2.445619 4.322867 4.832411 6.157536 5.805470 4.550993 6.571114 7.175071 6.857580 0.000000 4.517525 2.613699 2.635616 2.753895 3.213412 3.965846 2.166110 3.170071 4.210243 4.702783 3.426091 1.093331 3.914438 2.182983 3.463544 5.212515 4.720012 5.098710 5.907934 6.471777 7.127697 7.377050 3.789767 4.303771 4.730370 5.304549 3.847313 4.143776 4.974555 5.712405 4.383619 4.334000 0.000000 6.764664 6.273146 5.998273 4.679905 5.886209 7.053503 3.445464 6.169006 7.091964 8.412033 2.167804 3.916662 1.095838 3.433532 2.182750 7.430544 2.753997 4.061870 2.771737 5.034185 4.063912 5.043074 4.758001 6.499155 7.087212 8.016930 7.303966 6.260170 8.613239 9.238558 8.607999 2.486809 5.009869 0.000000 6.302995 4.425209 5.043417 4.709930 5.442354 6.334819 3.437093 5.171189 6.291342 7.179098 3.904447 2.163335 3.431865 1.095667 2.181097 6.644832 2.751686 2.769081 4.059160 4.060609 5.030976 5.039649 5.574099 6.508328 7.019489 7.362556 5.844160 5.948101 7.477563 8.153001 6.800878 5.002050 2.504200 4.345645 0.000000 2.132936 2.699014 5.166036 5.394106 4.098614 6.207214 5.754540 2.722902 7.524480 6.015912 6.647488 5.691892 7.371700 6.526802 7.337404 1.103180 8.430508 8.448350 9.691565 9.686187 10.788050 10.793417 6.167511 4.358129 6.479154 8.351591 7.556270 7.880779 5.226822 6.983235 6.014667 7.008460 5.306577 8.174046 6.816639 0.000000 2.058547 3.801552 5.786219 5.639315 4.414253 6.760122 6.054732 3.320881 8.156881 6.780223 6.639878 6.347594 7.409765 7.152026 7.664603 1.099014 8.757840 8.928714 9.876011 10.141634 10.984719 11.112917 6.166166 4.357653 6.740311 8.945318 8.407721 8.373128 5.921823 7.676351 7.043740 6.754254 6.234743 8.028609 7.645696 1.817174 0.000000 2.131095 2.736994 5.261451 5.003211 4.080900 6.522920 5.007433 2.734819 7.722631 6.746385 5.596087 5.024480 6.133898 5.620793 6.162168 1.103162 7.151758 7.198636 8.344934 8.392284 9.394105 9.422860 5.739522 4.462502 6.708447 8.656260 7.814084 7.828985 6.104756 7.774245 6.821951 5.957263 4.973072 6.811618 6.019445 1.796721 1.816487 0.000000 7.364305 5.767467 7.007180 6.430157 7.069665 8.392612 5.038116 6.533746 8.471095 9.246179 5.021444 4.051910 4.055970 2.767048 2.748087 7.356711 2.181835 1.095934 3.435436 2.171103 3.914591 3.439127 7.218485 8.070905 8.963793 9.553231 8.098817 8.052279 9.403976 10.264441 8.913642 6.026962 4.560605 4.558339 2.283223 7.622141 8.242746 6.466923 0.000000 8.739754 7.815575 7.528984 6.419271 7.725402 8.534120 5.051506 7.965011 8.237846 9.885092 4.061058 5.035644 2.771017 4.059609 2.752197 9.311159 2.182354 3.435824 1.096067 3.914454 2.170660 3.438765 6.579192 8.464892 8.732826 9.131893 8.241485 7.349232 10.249806 10.681765 9.911384 4.554273 6.043978 2.286152 4.556442 9.931438 10.011438 8.602519 4.346942 0.000000 9.752786 8.223700 9.450504 8.814671 9.536451 10.796988 7.368109 8.999873 10.743593 11.687245 7.109611 6.456024 5.895993 5.089354 4.707761 9.623521 3.455047 2.173254 3.914676 1.095941 3.436835 2.180100 9.518011 10.517948 11.357160 11.796484 10.332154 10.242125 11.883893 12.684037 11.320883 8.024475 6.986921 6.037433 4.554909 9.893561 10.440284 8.651837 2.492701 5.010387 0.000000 10.817562 9.766223 9.847680 8.806381 10.029065 10.914042 7.377045 10.081109 10.573472 12.206078 6.462001 7.119075 5.091642 5.898118 4.710038 11.174499 3.455371 3.914960 2.173624 3.436777 1.095993 2.179941 9.041422 10.818007 11.179417 11.472011 10.460422 9.711955 12.567148 13.032629 12.131803 6.977968 8.041019 4.558620 6.034143 11.753804 11.868927 10.329892 5.010576 2.492379 4.346353 0.000000 11.263001 9.950958 10.661843 9.806560 10.799934 11.891577 8.313273 10.527244 11.659735 12.995616 7.685797 7.687622 6.300113 6.300239 5.445705 11.326593 3.954481 3.444585 3.444446 2.183391 2.183276 1.095656 10.285622 11.704385 12.320680 12.644547 11.365242 10.959458 13.285835 13.918634 12.750214 8.416657 8.430413 6.050301 6.046683 11.757597 12.073395 10.370698 4.343845 4.343322 2.516386 2.515984 0.000000 C19H21NO2 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 0 0 0 274.2087999999998 AuxInfo=1/0/N:9,10,16,22,20,21,18,19,13,14,11,12,6,17,15,7,4,5,8,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.3,21.1/rA:43OO1NCCCC3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s6;s7;s7;s11;s12;s13s14;s1;s15;s17;s17;s18;s19;s20s21;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4941207 0.1224555 0.1078187 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= 15225 NPrTT= 77553 LenC2= 12688 LenP2D= 39434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.75D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -940.160280023269 -940.142455247320 0.017824775949 -940.350008982353 -0.207553735032 -939.862363980006 0.487645002347 -940.500303073687 -0.637939093681 -940.536865909245 -0.036562835558 -940.538553625203 -0.001687715958 -940.538615250250 -0.000061625046 -940.538625105566 -0.000009855316 -940.538629850293 -0.000004744727 -940.538794352284 -0.000164501991 -940.538794598143 -0.000000245860 -940.538794586638 0.000000011506 -940.538794714649 -0.000000128011 -940.538794735305 -0.000000020656 -940.538794735854 -0.000000000549 -940.538794735991 -0.000000000137 -940.538794735980 0.000000000012 -940.538794736 18 9.357713036848e+02 -5.499896642391e+03 1.968365079305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630140. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 6.62D+02 1.81D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.25D+02 2.99D+00. 129 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 4.54D-01 6.13D-02. 129 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.29D-04 1.30D-03. 82 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 4.74D-08 2.15D-05. 6 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 5.67D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.71D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 606 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.528 4.108 180.655 -7.169 -21.303 175.989 549.373 2.390 287.182 -24.395 -68.846 382.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3994.100S 2018-04-14T00:40:09.000+02:00 -18.80441 -18.75697 -14.01387 -10.02544 -9.95130 -9.94966 -9.94784 -9.94008 -9.91422 -9.91298 -9.91249 -9.90436 -9.90426 -9.90404 -9.90358 -9.90234 -9.90177 -9.90169 -9.89802 -9.89407 -9.88609 -9.88594 -1.00336 -0.92724 -0.90000 -0.78499 -0.76614 -0.73087 -0.70489 -0.67590 -0.67456 -0.66719 -0.65748 -0.62206 -0.60569 -0.59141 -0.55684 -0.54915 -0.53335 -0.52217 -0.50741 -0.49448 -0.47471 -0.46253 -0.45412 -0.42715 -0.42056 -0.41379 -0.41181 -0.40254 -0.40088 -0.38730 -0.38475 -0.37810 -0.37470 -0.37223 -0.36672 -0.36342 -0.35698 -0.34177 -0.34027 -0.33149 -0.32632 -0.32054 -0.31516 -0.30669 -0.30389 -0.30298 -0.29603 -0.29120 -0.28512 -0.28030 -0.25461 -0.23962 -0.22712 -0.22358 -0.21935 -0.20568 -0.19226 -0.06486 -0.04697 -0.03712 -0.02998 -0.00676 0.04145 0.07139 0.07700 0.08737 0.09280 0.09624 0.09989 0.10182 0.10454 0.11392 0.11891 0.12346 0.13270 0.13560 0.13749 0.14327 0.14465 0.14981 0.15779 0.16242 0.16433 0.17373 0.17590 0.18037 0.18409 0.18554 0.19020 0.19681 0.20434 0.20678 0.21204 0.21693 0.21753 0.22010 0.22271 0.22447 0.23351 0.24049 0.24704 0.25592 0.26016 0.26514 0.26801 0.27844 0.28376 0.28900 0.29894 0.30380 0.30634 0.31376 0.32057 0.32711 0.33312 0.33650 0.33889 0.34601 0.35184 0.35496 0.35650 0.36294 0.36862 0.37307 0.38004 0.38484 0.38908 0.39117 0.39674 0.39922 0.40053 0.40405 0.41194 0.42118 0.42632 0.43157 0.44100 0.44679 0.45136 0.45541 0.45585 0.46837 0.47171 0.47596 0.48953 0.49706 0.50645 0.51143 0.52829 0.54523 0.55143 0.56240 0.58168 0.59754 0.60409 0.61572 0.62292 0.63064 0.64022 0.64535 0.66457 0.67349 0.69289 0.71130 0.71584 0.73513 0.75337 0.76611 0.77700 0.78095 0.81293 0.82704 0.83680 0.84818 0.85828 0.88372 0.89462 0.90723 0.92340 0.92831 0.94155 0.95429 0.96293 0.97056 0.98877 0.99061 1.00682 1.01608 1.02593 1.04151 1.05117 1.05591 1.06569 1.07180 1.07372 1.09072 1.11316 1.11708 1.12435 1.13544 1.14344 1.15810 1.17899 1.20779 1.20921 1.25613 1.26452 1.28541 1.30392 1.31910 1.33950 1.40566 1.48629 1.49084 1.50185 1.52202 1.66556 1.75114 22.28651 22.40517 22.45915 22.49516 22.50635 22.54375 22.55812 22.58032 22.58842 22.61548 22.63364 22.64570 22.64811 22.68251 22.69213 22.71739 22.75056 22.77667 22.80554 31.52679 41.50174 41.56174 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 41 42 43 O 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 H H -0.277069 -0.228436 -0.159636 -0.273143 -0.260498 0.012527 0.458539 0.230356 -0.698262 -0.700108 -0.433911 -0.364028 -0.410767 -0.411449 0.348604 -0.503385 0.337281 -0.396141 -0.398606 -0.237507 -0.237346 -0.243259 0.232028 0.260101 0.171082 0.206665 0.230963 0.225785 0.222514 0.207286 0.232825 0.226970 0.283408 0.236022 0.238411 0.240911 0.232294 0.243225 0.241860 0.236781 0.224703 0.223979 0.228432 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 22 O O N C C C C C C C C C C C C C C C C C C C -0.277069 -0.228436 -0.159636 -0.041115 -0.000397 0.183608 0.458539 0.230356 -0.034849 -0.037483 -0.206941 -0.080620 -0.174744 -0.173039 0.348604 0.213045 0.337281 -0.154281 -0.161825 -0.012803 -0.013367 -0.014827 0.00000 -6.04755225e-01 -8.54387260e-02 8.28207833e-01 3.43528355e+02 4.10758277e+00 1.80654835e+02 -7.16942121e+00 -2.13030801e+01 1.75988526e+02 -7.6672 -3.4529 -0.0005 -0.0003 0.0004 3.3155 20.6676 26.6065 39.5084 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6013 26.4043 39.5011 55.4490 66.3466 71.8807 86.3391 87.9883 100.6008 117.6976 145.1711 165.7745 193.9030 196.8189 229.5952 234.9950 262.3448 273.8404 296.5826 329.9514 338.8105 376.1940 404.5862 407.9558 414.1017 441.4615 476.2877 508.3124 523.2154 559.5010 594.1876 614.1606 626.0782 637.1350 684.6501 701.0376 703.0446 742.9054 756.6842 773.6740 799.7789 837.6024 848.9369 854.1507 855.3999 878.4606 897.1166 919.3851 924.2417 929.5155 953.9143 958.8223 973.3572 980.3544 985.7138 988.4760 992.7248 996.4751 1018.8516 1023.7197 1040.5090 1072.8251 1084.0344 1113.2671 1118.1062 1122.6461 1131.1319 1147.2471 1148.4096 1170.8953 1172.6633 1187.6747 1190.2225 1201.9932 1249.6764 1289.9628 1304.2100 1314.2755 1318.7253 1328.6883 1350.5547 1372.6887 1376.8826 1381.0812 1394.7096 1405.5155 1420.7462 1425.2706 1440.5280 1451.5768 1458.6118 1464.7591 1467.1146 1472.6898 1477.7657 1486.8014 1519.3223 1565.8784 1587.8784 1612.4188 1623.6790 1649.3980 2856.7121 2984.6549 2987.6859 3002.6789 3018.3124 3078.6663 3080.6736 3084.9566 3089.0723 3094.9174 3103.7307 3111.7350 3121.3199 3125.8884 3135.7703 3139.1967 3144.2981 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