Gaussian 09 GINC-N284 CRAIGMI /home/michael/molsimp_comfiles/Mn_32a_35_OH/Mn_32a_35_OH.com auto generated ES64L-G09RevE.01 19-Jul-2020 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 102 102 C1[X(C15H10MnN5O5)] C1[X(C15H10MnN5O5)] UTPSSh Gen FOpt #p guess=read opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) 385.12904899999995 1 4 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1;35/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;;/rA:36MnO1C3O1C3C3C3C3C3C3O1O1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/583496/Gau-18615.inp" -scrdir="/localscratch/583496/" chk=Mn_32a_35_oh4_HSb.chk nprocshared=40 mem=100GB #p guess=read opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/19=2,28=1,40=-1/1,7 99/9=1/99 /home/michael/molsimp_comfiles/Mn_32a_35_OH/Mn_32a_35_OH.com auto gene 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 55 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 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 (Enter /ichec/packages/gaussian/09e01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 27 28 35 13 19 22 35 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 28 29 19 30 20 21 27 22 26 23 24 31 25 32 26 33 28 34 36 2.1198 2.1014 2.0948 1.8168 1.2529 1.2857 1.5117 1.3947 1.3432 1.3972 1.0834 1.3969 1.0847 1.3955 1.0833 1.5139 1.3431 1.2826 1.2552 1.3899 1.3935 1.0825 1.3443 1.084 1.3508 1.4822 1.3296 1.3546 1.3298 1.3464 1.3894 1.0825 1.3924 1.0825 1.3449 1.0847 1.3458 1.0847 0.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 19 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 18 18 28 17 17 19 1 1 18 19 19 21 20 20 22 1 1 21 22 22 24 23 23 25 24 24 26 21 20 17 17 27 1 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28 35 22 35 22 35 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 28 29 29 19 30 30 18 20 20 21 27 27 22 26 26 21 23 23 24 31 31 25 32 32 26 33 33 25 28 27 34 34 36 94.9267 94.896 77.229 92.932 125.854 119.416 114.7274 124.6666 114.2152 121.1091 118.4841 119.8439 121.6718 119.6939 120.1638 120.1415 118.691 121.5434 119.7656 124.2905 120.8637 114.8414 115.1897 118.8351 125.9745 118.8893 119.9269 121.1551 117.1379 121.1556 121.7064 120.2484 123.4836 116.2679 124.8433 116.6074 118.545 114.6558 124.9663 120.3775 115.0271 119.8423 125.1299 116.4748 125.6516 117.8683 120.6848 117.233 122.0822 117.2072 120.9604 121.8323 122.4498 121.2654 116.2848 116.6576 116.3983 122.704 121.1186 116.1774 108.2322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 A64 A65 13 22 13 22 1 1 1 1 19 35 19 35 35 19 35 19 -1 -1 -2 -2 187.828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.161 176.4553 179.9592 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 22 22 35 35 5 5 9 9 22 22 35 35 13 13 19 19 21 23 13 19 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 28 28 29 29 18 18 29 29 17 17 30 30 1 1 18 18 19 19 27 27 19 21 20 20 26 26 20 22 1 1 21 21 22 22 31 31 23 23 32 32 24 33 20 20 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 22 22 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 27 27 13 13 13 13 19 19 19 19 19 19 19 19 22 22 22 22 35 35 35 35 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 28 28 28 28 19 19 19 19 20 20 20 20 21 21 21 21 27 27 22 22 22 22 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 28 28 5 9 5 9 18 20 18 20 18 20 18 20 21 23 21 23 36 36 36 36 6 13 6 13 7 14 7 14 1 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estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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= 11175 NPrTT= 62976 LenC2= 9577 LenP2D= 31592. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 469 RedAO= T EigKep= 1.28D-04 NBF= 469 NBsUse= 469 1.00D-06 EigRej= -1.00D+00 NBFU= 469 Berny optimization. local minimum Step number 27 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00648 0.01044 0.01067 0.01331 0.01471 0.01623 0.01692 0.01770 0.01886 0.01903 0.02022 0.02126 0.02131 0.02134 0.02153 0.02189 0.02208 0.02232 0.02255 0.02259 0.02268 0.02298 0.02343 0.02370 0.02437 0.02507 0.03868 0.05846 0.07795 0.10278 0.10717 0.12442 0.12903 0.14544 0.15201 0.15972 0.15996 0.16000 0.16001 0.16004 0.16011 0.16039 0.16091 0.16146 0.17420 0.19705 0.21083 0.22099 0.22123 0.22272 0.23115 0.23384 0.23708 0.23989 0.24139 0.24750 0.24867 0.25035 0.25542 0.26779 0.27237 0.29367 0.30722 0.31088 0.33510 0.34477 0.35438 0.35439 0.35454 0.35540 0.35597 0.35609 0.35692 0.35698 0.35711 0.41012 0.42455 0.42734 0.43759 0.44367 0.45962 0.46068 0.46154 0.47424 0.48452 0.49244 0.51259 0.52403 0.53051 0.53373 0.55476 0.56071 0.56097 0.57653 0.58843 0.58980 0.66441 0.80233 0.82581 2.16819 4.31370 -1.26142448e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.65393 3.86847 3.95517 3.36264 2.31730 2.51249 2.83394 2.62981 2.52912 2.64858 2.04752 2.64834 2.04866 2.63003 2.04748 2.83243 2.52859 2.51549 2.31634 2.62510 2.63410 2.04543 2.54206 2.04745 2.55484 2.79416 2.50750 2.55911 2.50919 2.54370 2.62562 2.04587 2.63162 2.04550 2.54117 2.04928 2.54319 2.04930 1.84794 1.63555 1.65822 1.36661 1.62280 2.15660 2.16965 1.95690 2.26311 1.93259 2.08737 2.05987 2.09698 2.12633 2.10921 2.08726 2.08672 2.05973 2.12713 2.09633 2.26005 2.08758 1.93556 1.95945 2.17202 2.15171 2.06515 2.05503 2.16260 2.04650 2.11105 2.12564 2.09104 2.15853 2.03361 2.16373 2.03994 2.07899 2.00252 2.17268 2.10798 2.00506 2.09425 2.18386 2.00986 2.21366 2.05964 2.10277 2.05517 2.12524 2.04764 2.10833 2.12722 2.13595 2.11712 2.03012 2.03649 2.03564 2.14152 2.11395 2.02772 1.90143 3.28102 2.98942 2.98754 3.12969 -1.60443 1.56683 1.54893 -1.56300 1.65742 -1.60882 -1.53048 1.48647 -3.14054 -0.03417 0.01296 3.11933 -2.95820 0.17494 0.02795 -3.12210 1.77807 -1.36316 -1.51533 1.78032 0.01113 3.13638 -3.12253 0.00272 3.12463 -0.01410 0.00061 -3.13812 0.04213 -3.13110 -3.11393 -0.00397 0.00110 -3.13957 3.13978 -0.00089 0.00027 -3.14120 3.14094 -0.00052 3.13988 -0.00339 -0.00184 3.13808 -3.14071 0.00447 0.00243 -3.13557 3.11553 0.00540 -0.02744 -3.13757 -0.00135 3.13996 3.13982 -0.00206 -0.00015 3.14127 -3.14131 0.00010 3.10760 0.00198 -0.03372 -3.13935 0.03468 -3.10932 -3.14036 -0.00117 -0.01002 3.12715 3.13388 -0.01214 -0.00031 3.13874 -0.01844 3.13082 3.12784 -0.00609 -3.13263 0.00405 -3.13079 0.01056 0.00214 -3.13969 0.00313 -3.13940 -3.13821 0.00245 -0.00527 3.13776 3.13726 -0.00289 0.00185 -3.14111 0.00096 -3.14047 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 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 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00017 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00004 0.00000 -0.00000 0.00001 0.00002 0.00004 -0.00004 -0.00007 -0.00003 -0.00005 0.00005 0.00009 0.00004 0.00008 -0.00005 -0.00001 -0.00003 0.00001 0.00010 0.00011 0.00006 0.00007 -0.00002 -0.00007 -0.00003 -0.00008 -0.00006 -0.00005 -0.00007 -0.00006 -0.00001 -0.00001 0.00009 0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00006 0.00005 0.00005 0.00005 -0.00003 -0.00009 -0.00003 -0.00009 -0.00001 0.00005 0.00000 -0.00004 0.00013 0.00001 0.00001 0.00004 -0.00002 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00008 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00007 -0.00000 0.00002 -0.00004 0.00008 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00005 0.00002 -0.00018 -0.00005 0.00005 0.00004 0.00003 0.00002 0.00007 -0.00014 0.00008 -0.00012 -0.00007 -0.00018 -0.00002 -0.00013 0.00035 0.00030 0.00017 0.00011 0.00009 0.00008 -0.00025 -0.00007 0.00013 0.00016 0.00002 0.00004 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00000 -0.00003 0.00000 -0.00005 -0.00002 -0.00008 -0.00005 0.00002 0.00001 0.00004 0.00003 -0.00005 -0.00007 -0.00004 -0.00006 0.00005 0.00010 0.00004 0.00009 -0.00012 -0.00001 -0.00010 0.00001 0.00017 0.00017 0.00006 0.00006 -0.00002 -0.00009 -0.00002 -0.00009 -0.00006 -0.00006 -0.00013 -0.00008 -0.00006 -0.00001 0.00010 0.00003 0.00002 0.00003 -0.00004 -0.00003 0.00006 0.00006 0.00005 0.00005 -0.00004 -0.00011 -0.00004 -0.00011 -0.00000 0.00006 -0.00000 -0.00005 3.65406 3.86848 3.95517 3.36268 2.31728 2.51252 2.83390 2.62983 2.52912 2.64857 2.04752 2.64834 2.04866 2.63003 2.04749 2.83244 2.52859 2.51541 2.31635 2.62511 2.63409 2.04543 2.54204 2.04745 2.55483 2.79414 2.50750 2.55909 2.50919 2.54370 2.62561 2.04587 2.63162 2.04550 2.54117 2.04928 2.54319 2.04930 1.84796 1.63561 1.65815 1.36661 1.62282 2.15656 2.16973 1.95686 2.26310 1.93260 2.08737 2.05986 2.09697 2.12635 2.10922 2.08726 2.08671 2.05974 2.12713 2.09631 2.26005 2.08756 1.93557 1.95949 2.17201 2.15168 2.06518 2.05498 2.16261 2.04649 2.11105 2.12564 2.09103 2.15852 2.03363 2.16372 2.03992 2.07901 2.00253 2.17266 2.10799 2.00507 2.09425 2.18386 2.00985 2.21367 2.05964 2.10278 2.05515 2.12526 2.04764 2.10834 2.12721 2.13595 2.11711 2.03012 2.03649 2.03564 2.14152 2.11395 2.02772 1.90134 3.28098 2.98944 2.98736 3.12964 -1.60438 1.56687 1.54896 -1.56298 1.65748 -1.60896 -1.53040 1.48634 -3.14060 -0.03435 0.01295 3.11920 -2.95785 0.17524 0.02811 -3.12199 1.77817 -1.36308 -1.51558 1.78025 0.01126 3.13654 -3.12251 0.00277 3.12465 -0.01410 0.00060 -3.13815 0.04210 -3.13112 -3.11394 -0.00397 0.00111 -3.13959 3.13981 -0.00090 0.00026 -3.14121 3.14097 -0.00050 3.13984 -0.00339 -0.00187 3.13809 -3.14076 0.00444 0.00236 -3.13562 3.11555 0.00541 -0.02740 -3.13753 -0.00140 3.13989 3.13978 -0.00211 -0.00010 3.14137 -3.14127 0.00019 3.10748 0.00197 -0.03382 -3.13934 0.03484 -3.10915 -3.14030 -0.00110 -0.01004 3.12706 3.13386 -0.01223 -0.00037 3.13869 -0.01857 3.13074 3.12778 -0.00610 -3.13253 0.00408 -3.13077 0.01059 0.00210 -3.13972 0.00319 -3.13934 -3.13816 0.00250 -0.00532 3.13765 3.13722 -0.00300 0.00185 -3.14105 0.00096 -3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001572 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.479669e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 27 28 35 13 19 22 35 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 28 29 19 30 20 21 27 22 26 23 24 31 25 32 26 33 28 34 36 1.9336 2.0471 2.093 1.7794 1.2263 1.3296 1.4997 1.3916 1.3384 1.4016 1.0835 1.4014 1.0841 1.3918 1.0835 1.4989 1.3381 1.3311 1.2258 1.3891 1.3939 1.0824 1.3452 1.0835 1.352 1.4786 1.3269 1.3542 1.3278 1.3461 1.3894 1.0826 1.3926 1.0824 1.3447 1.0844 1.3458 1.0844 0.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 19 19 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 18 18 28 17 17 19 1 1 18 19 19 21 20 20 22 1 1 21 22 22 24 23 23 25 24 24 26 21 20 17 17 27 1 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28 35 22 35 22 35 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 28 29 29 19 30 30 18 20 20 21 27 27 22 26 26 21 23 23 24 31 31 25 32 32 26 33 33 25 28 27 34 34 36 93.7102 95.009 78.3011 92.9798 123.5642 124.312 112.1222 129.6667 110.7294 119.5976 118.0217 120.1484 121.8297 120.849 119.5909 119.56 118.014 121.8753 120.1107 129.4912 119.6093 110.8994 112.2681 124.4475 123.284 118.3241 117.7444 123.9078 117.2556 120.9541 121.7903 119.8078 123.6748 116.5174 123.9728 116.8798 119.1174 114.736 124.4855 120.7784 114.8816 119.9919 125.1259 115.1565 126.8331 118.0087 120.4801 117.7524 121.7675 117.3211 120.7984 121.8805 122.3807 121.3018 116.3174 116.6823 116.6336 122.7001 121.1202 116.1796 108.9439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 13 22 13 1 1 1 19 35 19 35 19 35 -1 -1 -2 187.9888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.281 171.1733 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 22 22 35 35 5 5 9 9 22 22 35 35 13 13 19 19 21 23 13 19 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 28 28 29 29 18 18 29 29 17 17 30 30 1 1 18 18 19 19 27 27 19 21 20 20 26 26 20 22 1 1 21 21 22 22 31 31 23 23 32 32 24 33 20 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 22 22 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 27 13 13 13 13 19 19 19 19 19 19 19 19 22 22 22 22 35 35 35 35 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 28 28 28 28 19 19 19 19 20 20 20 20 21 21 21 21 27 27 22 22 22 22 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 28 5 9 5 9 18 20 18 20 18 20 18 20 21 23 21 23 36 36 36 36 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 30 19 30 27 34 27 34 1 20 1 20 21 27 21 27 22 26 22 26 28 28 1 23 1 23 25 25 24 31 24 31 25 32 25 32 26 33 26 33 21 21 17 -91.9269 89.7728 88.7473 -89.553 94.9631 -92.1785 -87.6902 85.1683 -179.9395 -1.9579 0.7427 178.7243 -169.4923 10.0235 1.6013 -178.883 101.8762 -78.1035 -86.8218 102.005 0.6375 179.7013 -178.9078 0.156 179.0282 -0.8078 0.0352 -179.8008 2.4139 -179.3987 -178.4149 -0.2275 0.0629 -179.8843 179.8959 -0.0513 0.0155 -179.9773 179.9627 -0.0301 179.9016 -0.1941 -0.1054 179.7988 -179.9496 0.2559 0.1395 -179.655 178.5068 0.3096 -1.5723 -179.7695 -0.0773 179.9063 179.8985 -0.1179 -0.0085 179.9814 -179.984 0.0059 178.0526 0.1134 -1.9322 -179.8714 1.9868 -178.151 -179.9292 -0.0669 -0.574 179.1723 179.5581 -0.6955 -0.0178 179.8366 -1.0564 179.3826 179.2122 -0.3488 -179.4864 0.2322 -179.3809 0.6052 0.1226 -179.8912 0.1793 -179.8742 -179.8063 0.1402 -0.3021 179.7802 179.752 -0.1657 0.1059 -179.9726 0.0549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 14 15 16 29 30 31 32 33 34 36 6-31g(d,p) 3 5 6 7 8 9 10 17 18 20 21 23 24 25 28 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 11 12 35 6-31+g(d) 13 19 22 26 27 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 7 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 354 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 36 36 36 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. 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2.91966 2.92508 2.94235 2.97835 2.98516 2.99811 3.01302 3.03137 3.04349 3.10324 3.12901 3.13657 3.16815 3.17956 3.19777 3.24253 3.25047 3.26491 3.28624 3.29425 3.31578 3.32989 3.33565 3.42025 3.44047 3.48032 3.53260 3.83130 3.84956 3.87037 5.28583 5.28711 5.29089 5.29223 5.29824 5.30765 5.31940 27.08915 4-A. 2.4681 2.6962 1.9529 4.1442 -72.6508 -108.3553 -196.3874 -27.4057 3.9849 -18.1947 53.1470 17.4426 -70.5896 -27.4057 3.9849 -18.1947 -43.3853 79.3536 9.9419 66.9136 -110.4421 5.5559 67.9739 -0.8133 11.7619 6.8630 -4102.4126 -1593.7407 -2614.9298 -683.1726 105.6367 -39.3567 -139.3178 15.1674 -130.7885 -1231.3779 -1493.1114 -703.2105 -42.6363 -12.7154 -17.6044 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 0 385.12904899999995 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1;35/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:36MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.979279 0.000000 2.803372 1.226264 0.000000 1.912055 2.252600 1.329551 0.000000 2.825867 2.413698 1.499655 2.349124 0.000000 4.140137 3.079782 2.617236 3.694216 1.391635 0.000000 4.645337 4.457555 3.842369 4.715729 2.394519 1.401567 0.000000 4.134379 5.150942 4.255352 4.773221 2.774108 2.437792 1.401440 0.000000 2.817451 4.726872 3.627241 3.790810 2.362132 2.773935 2.394413 1.391752 0.000000 2.790601 5.815604 4.620342 4.370822 3.628520 4.255032 3.840596 2.614733 1.498859 0.000000 1.899879 5.601519 4.375975 3.756679 3.798067 4.778953 4.719307 3.695940 2.351730 1.331140 0.000000 3.964939 6.994415 5.815333 5.595768 4.727937 5.150559 4.455946 3.077960 2.414025 1.225754 2.250616 0.000000 1.933575 3.496923 2.336874 2.474141 1.338355 2.359585 2.712118 2.359583 1.338071 2.338354 2.480678 3.498257 0.000000 4.975243 2.911289 2.901272 4.164794 2.150633 1.083501 2.177194 3.428570 3.857167 5.334779 5.803830 6.230768 3.340103 0.000000 5.729407 5.200157 4.753853 5.726848 3.380212 2.154132 1.084103 2.153687 3.379949 4.751284 5.729667 5.197488 3.796219 2.508435 0.000000 4.966150 6.231245 5.334919 5.797370 3.857304 3.428864 2.177534 1.083482 2.150323 2.896843 4.163638 2.907234 3.339757 4.340873 2.508528 0.000000 4.305272 7.438868 6.562100 5.260289 7.061383 8.413519 8.904748 8.199136 6.812353 6.027894 4.707552 6.719042 6.214199 9.172801 9.983600 8.819564 0.000000 3.012938 6.249409 5.311597 4.052758 5.739484 7.079324 7.576460 6.915267 5.541879 4.885088 3.583934 5.698166 4.898537 7.847722 8.653051 7.581968 1.389141 0.000000 2.047104 5.461519 4.455553 3.211426 4.818711 6.163259 6.663842 6.028994 4.651108 4.098035 2.799285 5.018391 3.959256 6.949799 7.746342 6.736212 2.365815 1.345200 0.000000 2.919078 6.046040 5.101704 3.897380 5.483726 6.791126 7.271379 6.624557 5.282911 4.679731 3.449462 5.502044 4.653829 7.558813 8.334217 7.290465 2.693707 2.325357 1.351963 0.000000 2.936703 5.608852 4.688044 3.719600 4.940294 6.130211 6.581588 6.013559 4.800084 4.409396 3.448932 5.251272 4.204966 6.870578 7.594001 6.684396 4.170140 3.637708 2.384747 1.478608 0.000000 2.092983 4.571810 3.570320 2.823169 3.636941 4.785752 5.243634 4.759641 3.604369 3.520462 2.791131 4.508927 2.939906 5.547823 6.256046 5.507643 4.850314 3.956713 2.614129 2.388547 1.354221 0.000000 3.093596 4.585683 3.729414 3.424321 3.588075 4.449674 4.843285 4.517332 3.670290 3.900341 3.597557 4.791325 3.152868 5.129918 5.741352 5.234493 6.182341 5.299447 3.958795 3.633678 2.314708 1.346067 0.000000 4.379297 5.650638 4.950332 4.640864 4.889478 5.620636 5.954697 5.645351 4.918351 5.025352 4.729041 5.744270 4.524315 6.205751 6.748821 6.246103 6.849078 6.183141 4.849593 4.163971 2.686785 2.374806 1.389417 0.000000 4.793918 6.513791 5.796094 5.204315 5.918582 6.811275 7.173036 6.739245 5.839370 5.656236 5.099927 6.319005 5.415505 7.427351 8.024410 7.309792 6.298444 5.902994 4.658056 3.646086 2.274848 2.712463 2.376117 1.392592 0.000000 4.234423 6.514242 5.706971 4.843676 5.960519 7.046174 7.459881 6.915632 5.811446 5.415543 4.583013 6.120742 5.308198 7.731609 8.410121 7.518904 5.010104 4.748738 3.603860 2.431496 1.327805 2.380377 2.752243 2.398623 1.344730 0.000000 4.206652 7.222993 6.347206 5.103805 6.802982 8.115544 8.588280 7.900563 6.553491 5.821814 4.574085 6.515454 5.974211 8.868978 9.647919 8.515916 2.404379 2.759034 2.370640 1.326910 2.440273 3.612280 4.747620 5.008107 4.164419 2.821405 0.000000 4.737990 7.827919 6.965976 5.659110 7.475987 8.825793 9.309382 8.590479 7.205529 6.391223 5.079570 7.044486 6.625330 9.583884 10.386163 9.194686 1.393904 2.376175 2.697142 2.274402 3.651923 4.660564 5.899646 6.295748 5.506189 4.165019 1.345798 0.000000 5.168626 8.190218 7.354824 6.070413 7.875209 9.215596 9.703018 8.990377 7.618329 6.805397 5.517303 7.436522 7.044105 9.961453 10.773535 9.587085 1.082393 2.155932 3.350656 3.776053 5.252460 5.899600 7.238567 7.930237 7.371264 6.072426 3.384563 2.168917 0.000000 3.061043 6.100210 5.182099 4.028091 5.564665 6.854657 7.345568 6.722955 5.406007 4.839135 3.652818 5.658844 4.773547 7.604937 8.398831 7.391661 2.184646 1.083463 2.069999 3.287735 4.454452 4.501580 5.800219 6.836663 6.726422 5.657722 3.840314 3.389796 2.546768 0.000000 3.186671 4.069720 3.241299 3.318201 2.814456 3.472215 3.847695 3.688311 3.070561 3.683477 3.693961 4.600007 2.588392 4.143976 4.706269 4.464533 6.861787 5.829314 4.534424 4.472030 3.289275 2.083544 1.082628 2.164816 3.377589 3.834195 5.673785 6.743689 7.881269 6.158915 0.000000 5.247900 6.018971 5.443904 5.361355 5.275506 5.771959 6.036545 5.855604 5.365574 5.632834 5.540993 6.270717 5.071299 6.256605 6.694717 6.394278 7.930086 7.238629 5.898818 5.246299 3.769202 3.356405 2.154584 1.082430 2.168689 3.380579 6.070867 7.369020 9.010827 7.853819 2.513636 0.000000 5.873758 7.439695 6.796500 6.235066 6.933160 7.760461 8.093438 7.675217 6.841900 6.633121 6.112737 7.206732 6.468649 8.331759 8.891099 8.190423 7.058918 6.806803 5.617200 4.497563 3.244027 3.796240 3.375987 2.164371 1.084430 2.068167 4.780732 6.119934 8.109699 7.685159 4.304792 2.527699 0.000000 5.819281 8.828343 8.005189 6.694052 8.546422 9.895850 10.374597 9.635761 8.253490 7.386869 6.090691 7.968425 7.698876 10.645881 11.448720 10.211623 2.163677 3.375023 3.780943 3.242612 4.505256 5.621878 6.804404 7.057367 6.121148 4.783530 2.067600 1.084445 2.524615 4.320545 7.701162 8.108994 6.589864 0.000000 1.779433 4.426210 3.398336 2.671164 3.443651 4.617909 5.094355 4.619543 3.444712 3.393077 2.652214 4.422260 2.739693 5.388597 6.119596 5.390129 4.343997 2.966055 2.781320 4.057580 4.529686 3.861219 4.849472 6.156318 6.538875 5.856707 5.148226 5.238484 4.900874 2.374815 4.795183 7.001886 7.610823 6.292417 0.000000 2.291825 3.889751 3.049211 2.401417 3.410687 4.577780 5.273053 5.048386 4.001744 4.219502 3.549172 5.294456 3.082474 5.184599 6.264728 5.910629 4.709246 3.375283 3.267411 4.521960 4.979343 4.287944 5.213676 6.523530 6.942291 6.288965 5.587073 5.639904 5.201979 2.719604 5.100494 7.337182 8.010064 6.675200 0.977889 0.000000 C15H10MnN5O5(1+,4) 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 0 385.12904899999995 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1;35/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:36MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3150301 0.1725995 0.1622063 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= 490 490 492 495 495 MxSgAt= 36 MxSgA2= 36. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 11175 NPrTT= 62976 LenC2= 9707 LenP2D= 32221. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 469 RedAO= T EigKep= 1.15D-04 NBF= 469 NBsUse= 469 1.00D-06 EigRej= -1.00D+00 NBFU= 469 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= 495 495 495 495 495 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1331.40809487825 -1331.36748461424 0.040610264006 -1331.41905263453 -0.051568020289 -1331.20590491435 0.213147720182 -1331.43298782651 -0.227082912163 -1331.44899210520 -0.016004278684 -1331.44949184622 -0.000499741028 -1331.44954389874 -0.000052052510 -1331.44955672443 -0.000012825698 -1331.44955799084 -0.000001266408 -1331.44955945524 -0.000001464399 -1331.44955962907 -0.000000173826 -1331.44955976240 -0.000000133336 -1331.44955980704 -0.000000044639 -1331.44955982112 -0.000000014084 -1331.44955982659 -0.000000005466 -1331.44955982819 -0.000000001595 -1331.44955982872 -0.000000000533 -1331.44955982891 -0.000000000191 -1331.44955982895 -0.000000000039 -1331.44955982897 -0.000000000023 -1331.44955983 21 4.1980 1.274067621107e+03 -8.171622701658e+03 3.015934132096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=12210732779. IVT= 776589 IEndB= 776589 NGot= 13421772800 MDV= 1273539772 LenX= 1273539772 LenY= 1273290272 Requested convergence on RMS density matrix=1.00D-08 within 64 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= 110215 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.1980 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 Mn O C O C C C C C C O O N H H H C C N C C N C C C N N C H H H H H H O H 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 1 0.00003 -0.01577 0.00691 0.02297 -0.00221 -0.00092 0.00031 -0.00063 -0.00211 0.00703 0.01963 -0.01748 -0.10460 -0.00116 -0.00045 -0.00136 -0.00189 0.00116 -0.02908 0.00345 0.00251 -0.02990 0.00321 -0.00104 0.00146 -0.00214 -0.00452 0.00191 0.00035 -0.00167 -0.00092 0.00017 -0.00053 -0.00099 0.03984 0.00724 0.00930 3.18581 2.58873 -4.64047 -0.82870 -0.34446 0.11524 -0.23513 -0.79163 2.63504 -3.96689 3.53311 -11.26602 -1.72101 -0.67162 -2.02421 -0.70662 0.43549 -3.13197 1.29113 0.94146 -3.21982 1.20145 -0.38947 0.54723 -0.23041 -0.48646 0.71606 0.52276 -2.48282 -1.37547 0.24974 -0.78939 -1.47113 -8.05031 10.78845 0.00332 1.13678 0.92372 -1.65583 -0.29570 -0.12291 0.04112 -0.08390 -0.28247 0.94025 -1.41548 1.26070 -4.01999 -0.61410 -0.23965 -0.72229 -0.25214 0.15539 -1.11757 0.46071 0.33594 -1.14891 0.42871 -0.13897 0.19527 -0.08222 -0.17358 0.25551 0.18653 -0.88593 -0.49080 0.08911 -0.28167 -0.52493 -2.87255 3.84959 0.00310 1.06267 0.86351 -1.54789 -0.27642 -0.11490 0.03844 -0.07843 -0.26406 0.87896 -1.32321 1.17852 -3.75794 -0.57407 -0.22403 -0.67520 -0.23570 0.14526 -1.04471 0.43067 0.31404 -1.07402 0.40076 -0.12991 0.18254 -0.07686 -0.16227 0.23885 0.17437 -0.82818 -0.45881 0.08331 -0.26331 -0.49071 -2.68529 3.59864 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 -0.137352 -0.425848 -0.003906 0.158718 0.012507 0.000209 0.002604 0.000578 0.011008 -0.007924 0.185918 -0.458110 -0.089919 0.004702 0.004349 0.004037 0.004344 0.009760 -0.007466 0.020717 -0.003648 -0.015947 -0.020010 -0.003647 -0.009083 -0.015304 0.000714 0.002785 0.005114 0.009174 -0.007703 -0.003236 -0.001700 0.005109 0.643712 -0.024070 -0.539739 0.226474 0.001941 0.141458 0.000127 -0.000162 0.006068 -0.000447 -0.000963 0.000140 0.213560 0.221671 0.028622 -0.000929 -0.001429 -0.001306 0.002486 -0.006839 0.012858 -0.020939 0.008330 0.033607 0.025365 0.011115 0.001311 0.013569 -0.011048 -0.012699 -0.002162 0.007001 0.022832 0.006226 0.003780 -0.003081 -0.680809 0.026106 0.677091 0.199375 0.001965 -0.300177 -0.012635 -0.000047 -0.008671 -0.000132 -0.010045 0.007784 -0.399478 0.236439 0.061297 -0.003773 -0.002920 -0.002731 -0.006830 -0.002921 -0.005392 0.000222 -0.004682 -0.017660 -0.005355 -0.007468 0.007772 0.001735 0.010334 0.009914 -0.002951 -0.016175 -0.015130 -0.002990 -0.002080 -0.002028 0.037097 -0.002035 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 -0.127909 0.021951 -0.003600 0.037738 -0.008762 -0.001932 0.001312 -0.001549 -0.005691 0.003052 -0.002577 0.097065 0.028842 -0.002068 -0.001375 -0.000505 -0.008654 -0.017794 -0.031758 0.009238 0.024612 -0.011232 -0.003788 -0.002413 0.004975 -0.004970 -0.030588 -0.000049 -0.003357 -0.024302 -0.017393 -0.000266 0.002997 0.000364 0.041463 0.027359 0.024400 -0.144805 -0.017883 0.117384 -0.005960 -0.000129 0.000281 0.000288 0.009696 0.015588 -0.104867 0.114389 -0.007520 -0.004081 0.000496 0.005068 0.000650 0.001499 0.010814 -0.002456 -0.002319 0.000501 0.000870 0.000043 -0.000271 0.001932 0.003552 0.000453 0.000224 0.002609 0.001849 0.000046 -0.000369 -0.000333 0.214345 -0.014238 0.233976 0.008971 0.006931 -0.171399 0.001097 0.000231 -0.002271 -0.000028 -0.005547 -0.004511 -0.017432 -0.015763 0.005802 0.000454 -0.000294 -0.001288 -0.000972 0.001081 -0.001285 0.001886 -0.002072 -0.007980 -0.003005 -0.002322 0.000630 -0.000977 0.002896 0.003610 -0.000036 -0.002575 -0.004275 -0.001140 -0.000804 0.000133 -0.022445 -0.052876 0.2613 0.949 -0.1763 0.9653 -0.257 0.047 8.0E-4 0.1825 0.9832 -0.6184 -0.1021 0.7205 -81.596 -13.472 95.068 -29.115 -4.807 33.923 -27.217 -4.494 31.711 1 Mn 55 0.976 -0.0341 0.2153 0.1417 0.8496 -0.508 -0.1656 0.5263 0.834 -0.4586 0.2248 0.2338 33.181 -16.264 -16.916 11.84 -5.803 -6.036 11.068 -5.425 -5.643 2 O 17 0.7471 -0.0885 0.6588 0.3163 0.9191 -0.2352 -0.5846 0.384 0.7146 -0.0192 -0.0011 0.0203 -2.583 -0.144 2.727 -0.922 -0.051 0.973 -0.862 -0.048 0.91 3 C 13 -0.2204 0.3153 0.923 0.9626 0.2231 0.1537 -0.1575 0.9224 -0.3527 -0.3868 0.1862 0.2005 27.985 -13.474 -14.511 9.986 -4.808 -5.178 9.335 -4.494 -4.84 4 O 17 0.2418 0.0746 0.9674 0.4107 0.8954 -0.1717 0.8791 -0.4389 -0.1859 -0.014 -0.0041 0.0181 -1.884 -0.55 2.434 -0.672 -0.196 0.869 -0.628 -0.184 0.812 5 C 13 0.6696 0.7413 -0.0454 0.1209 -0.0485 0.9915 0.7328 -0.6694 -0.122 -0.0019 -1.0E-4 0.002 -0.258 -0.01 0.268 -0.092 -0.004 0.096 -0.086 -0.003 0.089 6 C 13 -0.041 0.1521 0.9875 0.9567 -0.2792 0.0827 0.2883 0.9481 -0.1341 -0.009 0.0022 0.0068 -1.212 0.301 0.911 -0.433 0.108 0.325 -0.404 0.1 0.304 7 C 13 0.5889 0.8018 -0.1015 -0.0484 0.1603 0.9859 0.8068 -0.5756 0.1332 -0.0016 -2.0E-4 0.0017 -0.212 -0.02 0.232 -0.076 -0.007 0.083 -0.071 -0.007 0.077 8 C 13 -0.2927 0.2522 0.9223 0.4349 0.8942 -0.1065 0.8516 -0.3699 0.3714 -0.0146 -0.0031 0.0177 -1.964 -0.412 2.376 -0.701 -0.147 0.848 -0.655 -0.137 0.793 9 C 13 0.815 -0.2548 -0.5205 0.2861 0.958 -0.021 0.5039 -0.1318 0.8536 -0.0188 0.0011 0.0177 -2.527 0.154 2.373 -0.902 0.055 0.847 -0.843 0.051 0.792 10 C 13 0.1711 0.0279 0.9849 0.9845 -0.0447 -0.1697 0.0393 0.9986 -0.0351 -0.4182 0.2041 0.2141 30.26 -14.77 -15.49 10.797 -5.27 -5.527 10.094 -4.927 -5.167 11 O 17 0.9781 -0.1369 -0.157 0.1366 0.9905 -0.0124 0.1572 -0.0094 0.9875 -0.4901 0.2353 0.2548 35.46 -17.023 -18.437 12.653 -6.074 -6.579 11.828 -5.678 -6.15 12 O 17 0.9727 -0.2258 0.0545 0.2314 0.9621 -0.1444 -0.0198 0.153 0.988 -0.097 0.0347 0.0623 -3.742 1.338 2.405 -1.335 0.477 0.858 -1.248 0.446 0.802 13 N 14 0.3865 0.0846 0.9184 0.2067 0.9625 -0.1757 0.8988 -0.2578 -0.3545 -0.0054 -0.0015 0.0069 -2.907 -0.777 3.684 -1.037 -0.277 1.314 -0.97 -0.259 1.229 14 H 1 -0.0382 0.1527 0.9875 0.2298 0.9631 -0.14 0.9725 -0.2216 0.0719 -0.003 -0.0017 0.0047 -1.592 -0.915 2.507 -0.568 -0.326 0.895 -0.531 -0.305 0.836 15 H 1 -0.4457 0.2073 0.8709 0.2105 0.9698 -0.1232 0.8701 -0.1284 0.4759 -0.0056 -0.0013 0.0069 -3.004 -0.668 3.672 -1.072 -0.238 1.31 -1.002 -0.223 1.225 16 H 1 0.0709 0.1664 0.9835 0.6667 0.7255 -0.1708 0.7419 -0.6678 0.0595 -0.0069 -0.0052 0.0122 -0.932 -0.703 1.635 -0.333 -0.251 0.583 -0.311 -0.234 0.545 17 C 13 0.5356 0.8372 -0.1106 0.0354 0.1086 0.9935 0.8437 -0.536 0.0285 -0.0184 -0.0027 0.0211 -2.464 -0.369 2.833 -0.879 -0.132 1.011 -0.822 -0.123 0.945 18 C 13 0.7919 0.5402 -0.2848 0.1287 0.3083 0.9426 -0.597 0.7831 -0.1746 -0.033 -0.0043 0.0374 -1.274 -0.167 1.441 -0.454 -0.06 0.514 -0.425 -0.056 0.481 19 N 14 -0.2105 0.9724 -0.1007 0.0662 0.1169 0.9909 0.9753 0.2019 -0.089 -0.0231 3.0E-4 0.0229 -3.104 0.038 3.067 -1.108 0.013 1.094 -1.036 0.013 1.023 20 C 13 0.787 -0.6162 0.0299 0.0342 0.0919 0.9952 0.616 0.7822 -0.0934 -0.023 -0.005 0.028 -3.087 -0.665 3.752 -1.102 -0.237 1.339 -1.03 -0.222 1.251 21 C 13 0.6044 0.2406 0.7595 0.7696 0.0702 -0.6347 -0.206 0.9681 -0.1428 -0.0198 -0.0174 0.0372 -0.763 -0.67 1.434 -0.272 -0.239 0.512 -0.255 -0.224 0.478 22 N 14 0.9959 0.0798 -0.0418 0.0337 0.1005 0.9944 -0.0835 0.9917 -0.0974 -0.0203 -0.0056 0.026 -2.731 -0.755 3.486 -0.974 -0.27 1.244 -0.911 -0.252 1.163 23 C 13 0.0658 0.13 0.9893 0.9859 0.1444 -0.0845 -0.1538 0.9809 -0.1187 -0.0078 -0.004 0.0118 -1.043 -0.537 1.58 -0.372 -0.192 0.564 -0.348 -0.179 0.527 24 C 13 0.9274 -0.3732 0.0258 0.3738 0.9214 -0.1062 0.0159 0.1081 0.994 -0.0111 0.0033 0.0078 -1.489 0.437 1.052 -0.531 0.156 0.375 -0.497 0.146 0.351 25 C 13 0.9823 0.1603 -0.0965 0.0785 0.1151 0.9902 -0.1698 0.9803 -0.1005 -0.0163 0.0018 0.0145 -0.629 0.068 0.56 -0.224 0.024 0.2 -0.21 0.023 0.187 26 N 14 0.635 0.7666 -0.0951 0.0156 0.1103 0.9938 0.7723 -0.6326 0.0581 -0.0367 0.0107 0.026 -1.417 0.413 1.004 -0.506 0.147 0.358 -0.473 0.138 0.335 27 N 14 0.0074 0.988 -0.154 0.9983 -0.016 -0.0552 0.057 0.1534 0.9865 -0.0133 0.0028 0.0105 -1.78 0.37 1.409 -0.635 0.132 0.503 -0.594 0.124 0.47 28 C 13 0.3644 0.9267 -0.0919 0.0116 0.0942 0.9955 0.9312 -0.3639 0.0236 -0.0035 -0.003 0.0064 -1.856 -1.575 3.431 -0.662 -0.562 1.224 -0.619 -0.525 1.145 29 H 1 0.1186 0.2289 0.9662 0.6831 0.6874 -0.2467 0.7206 -0.6893 0.0748 -0.0165 -0.0162 0.0327 -8.785 -8.656 17.441 -3.135 -3.089 6.223 -2.93 -2.887 5.818 30 H 1 0.5737 0.3418 0.7444 0.7089 0.248 -0.6602 -0.4103 0.9065 -0.1001 -0.0157 -0.0155 0.0312 -8.36 -8.275 16.634 -2.983 -2.953 5.936 -2.788 -2.76 5.549 31 H 1 0.9931 0.0138 -0.1167 0.1141 0.1234 0.9858 -0.028 0.9923 -0.121 -0.0032 -0.0031 0.0064 -1.731 -1.669 3.4 -0.618 -0.595 1.213 -0.577 -0.557 1.134 32 H 1 0.9156 -0.4017 0.0156 0.0342 0.1166 0.9926 0.4005 0.9083 -0.1205 -0.003 -0.0022 0.0052 -1.612 -1.167 2.779 -0.575 -0.416 0.991 -0.538 -0.389 0.927 33 H 1 -0.0493 0.9895 -0.1359 0.0392 0.1379 0.9897 0.998 0.0434 -0.0455 -0.0031 -0.002 0.0051 -1.663 -1.079 2.743 -0.594 -0.385 0.979 -0.555 -0.36 0.915 34 H 1 -0.038 0.9984 0.0424 -0.3002 -0.0519 0.9525 0.9531 0.0235 0.3017 -0.6833 -0.0292 0.7126 49.446 2.115 -51.561 17.644 0.755 -18.398 16.493 0.706 -17.199 35 O 17 9.71031061e-01 1.06076849e+00 7.68310437e-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 25 8 6 8 6 6 6 6 6 6 8 8 7 1 1 1 6 6 7 6 6 7 6 6 6 7 7 6 1 1 1 1 1 1 8 1 -0.017678806 -0.002337523 0.000410602 0.016486934 -0.003739344 -0.008723718 -0.028608532 0.003363297 -0.002822630 0.017778166 -0.004991616 -0.009033442 0.002968739 -0.000207626 0.003600199 0.001866156 -0.000686091 -0.002288420 0.000129483 -0.000072816 -0.000055930 0.001849178 0.000094789 0.002699544 0.003193563 -0.001259877 -0.003166991 -0.027696751 0.004524764 0.001360258 0.014613706 -0.002737567 0.007089835 0.016042024 -0.001281117 0.009425496 0.005042954 -0.000515704 0.001356211 0.000931972 0.000017927 0.001055378 0.000350710 -0.000076953 0.000035588 0.001026963 -0.000350611 -0.001051577 -0.000332335 0.000705571 -0.000159716 -0.002838771 -0.002995871 0.000547156 -0.002159244 0.000849912 0.000942282 -0.001134927 0.005800063 -0.000743914 0.002960750 -0.000584667 0.000044987 -0.000118548 -0.000526066 0.000746586 -0.002305994 -0.000019729 0.000042177 0.000153100 -0.000513092 0.000046855 0.000259768 0.000431914 -0.000052070 -0.001886202 -0.002285130 0.000281860 -0.003361590 -0.002693851 0.000398650 0.000619845 0.000472805 -0.000125697 -0.000467741 -0.000095723 0.000015332 0.000353769 -0.000231852 0.000058749 0.000044807 0.000692076 -0.000124772 -0.000152217 -0.000235457 0.000041737 -0.000023361 -0.000093546 0.000001796 -0.000066545 0.000015594 0.000014682 0.002822811 0.012341628 -0.004595386 -0.000663835 -0.000778509 0.002728306 0.028608532 0.005883990 (Enter /ichec/packages/gaussian/09e01/l716.exe) 3.8205 3.7747 3.8053 3.8293 3.8261 3.8232 3.8058 3.8010 3.8042 3.8095 3.8050 3.8090 3.8093 3.8092 3.8087 3.8094 3.8107 3.8107 3.8110 3.8106 3.8107 3.8106 3.8105 3.8104 3.8104 open 1 1 1 -1331.48014176035 -1331.48014295567 -0.000001195320 -1331.48014284665 0.000000109020 -1331.48014295586 -0.000000109210 -1331.48014297094 -0.000000015085 -1331.48014297362 -0.000000002673 -1331.48014297371 -0.000000000089 -1331.48014297372 -0.000000000018 -1331.48014297 8 3.8104 1.274222611330e+03 -8.319618624803e+03 3.090214319356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=12210732779. IVT= 776589 IEndB= 776589 NGot= 13421772800 MDV= 1273539772 LenX= 1273539772 LenY= 1273290272 Requested convergence on RMS density matrix=1.00D-08 within 64 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= 110215 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.8104 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 89 90 91 92 93 94 95 96 97 98 99 100 101 O O O O O O O O V V V V V -0.302845 -0.301488 -0.298831 -0.297922 -0.292107 -0.286691 -0.284567 -0.282460 -0.159030 -0.144544 -0.120317 -0.112434 -0.103929 3.237317 2.517144 1.506525 2.451416 2.810218 1.441383 2.453569 2.103240 5.555673 5.345469 1.695896 2.021177 1.630641 beta 89 90 91 92 93 94 95 96 97 98 99 100 101 O O O O O V V V V V V V V -0.298015 -0.296273 -0.287003 -0.286737 -0.282786 -0.159181 -0.153984 -0.145768 -0.115501 -0.106802 -0.104532 -0.099535 -0.091467 1.440456 1.901742 1.699332 2.090195 2.038367 4.631816 4.638379 5.239080 2.138611 3.420742 5.634533 2.048738 2.071417 1.274222611330D+03 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 Mn O C O C C C C C C O O N H H H C C N C C N C C C N N C H H H H H H O H 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 1 0.00002 0.00113 0.00091 0.01279 0.00058 -0.00219 0.00218 -0.00184 0.00022 0.00009 0.01570 0.00138 -0.04918 -0.00007 -0.00033 -0.00029 -0.00223 0.00078 -0.02024 0.00172 0.00055 -0.02357 0.00182 -0.00070 0.00084 -0.00061 -0.00144 0.00211 0.00037 -0.00105 -0.00062 0.00011 -0.00029 -0.00051 0.04906 0.00603 0.00724 -0.22866 0.34174 -2.58347 0.21614 -0.81959 0.81753 -0.68809 0.08350 0.03452 -3.17272 -0.27915 -5.29669 -0.10391 -0.48530 -0.43396 -0.83558 0.29361 -2.17964 0.64531 0.20726 -2.53856 0.68191 -0.26046 0.31322 -0.06540 -0.15540 0.78966 0.55194 -1.55957 -0.93122 0.16572 -0.43313 -0.76166 -9.91350 8.98839 0.00258 -0.08159 0.12194 -0.92185 0.07712 -0.29245 0.29171 -0.24553 0.02979 0.01232 -1.13210 -0.09961 -1.88999 -0.03708 -0.17317 -0.15485 -0.29815 0.10477 -0.77775 0.23026 0.07395 -0.90582 0.24332 -0.09294 0.11176 -0.02333 -0.05545 0.28177 0.19694 -0.55649 -0.33228 0.05913 -0.15455 -0.27178 -3.53738 3.20728 0.00241 -0.07627 0.11399 -0.86175 0.07210 -0.27338 0.27270 -0.22952 0.02785 0.01151 -1.05830 -0.09311 -1.76678 -0.03466 -0.16188 -0.14475 -0.27872 0.09794 -0.72705 0.21525 0.06913 -0.84677 0.22746 -0.08688 0.10448 -0.02181 -0.05184 0.26340 0.18411 -0.52022 -0.31062 0.05528 -0.14448 -0.25406 -3.30679 2.99821 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 -0.117428 -0.087810 0.011525 -0.074448 0.014826 0.007110 0.000364 0.005873 0.010383 -0.003122 -0.010536 -0.095825 0.005934 0.005612 0.004980 0.003806 0.008055 0.009277 0.030856 0.019077 -0.000100 -0.016988 -0.015496 -0.004036 -0.005962 -0.008159 0.004883 0.001098 0.004724 0.009368 -0.006956 -0.002930 -0.001419 0.005184 0.723154 -0.029116 -0.037293 0.079383 -0.018712 0.012739 -0.006123 -0.005923 0.009985 -0.006629 -0.006394 -0.021999 0.085674 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0.81640 0.81953 0.82836 0.83647 0.84742 0.85972 0.86367 0.89011 0.89725 0.90378 0.91826 0.93021 0.93544 0.94213 0.95140 0.96851 0.97902 0.98487 0.99101 0.99573 0.99950 1.02308 1.03163 1.04453 1.05206 1.05473 1.06630 1.07157 1.07585 1.08045 1.09242 1.10404 1.11562 1.12645 1.13141 1.13688 1.14069 1.14277 1.14763 1.15705 1.16238 1.16451 1.16794 1.17360 1.17983 1.18915 1.19221 1.21066 1.21322 1.22398 1.22608 1.22938 1.23833 1.24828 1.25219 1.26387 1.27368 1.28293 1.28878 1.29745 1.29916 1.31082 1.31575 1.32582 1.33121 1.34243 1.34438 1.34760 1.36099 1.36941 1.37369 1.38618 1.39825 1.39987 1.40732 1.41554 1.42204 1.42840 1.44341 1.44704 1.45709 1.49145 1.50245 1.51153 1.54180 1.55305 1.57464 1.58827 1.61305 1.62890 1.63992 1.66770 1.67136 1.68873 1.69566 1.70032 1.71368 1.72691 1.73471 1.74215 1.75744 1.76512 1.77064 1.78002 1.78529 1.79607 1.80705 1.80969 1.82959 1.83179 1.84406 1.84951 1.85838 1.86502 1.87304 1.88838 1.89848 1.90373 1.91189 1.91630 1.92810 1.93027 1.94850 1.95824 1.95969 1.97131 1.97433 1.99141 2.00396 2.01541 2.03337 2.03717 2.05370 2.05531 2.06038 2.07144 2.08049 2.08708 2.09834 2.10129 2.11444 2.12969 2.14197 2.14658 2.15937 2.16575 2.18036 2.19996 2.22196 2.24247 2.24904 2.25966 2.27629 2.28110 2.28991 2.29847 2.30680 2.31939 2.32988 2.36503 2.37790 2.38377 2.40110 2.40484 2.40802 2.41228 2.42050 2.42828 2.43439 2.45662 2.46438 2.47050 2.48060 2.48335 2.49537 2.51347 2.51513 2.51921 2.52402 2.52419 2.52967 2.55394 2.56658 2.57214 2.58728 2.59247 2.62880 2.63380 2.63823 2.65171 2.67308 2.68228 2.69490 2.69970 2.70323 2.70848 2.71214 2.71606 2.72221 2.72831 2.74001 2.75618 2.76070 2.82176 2.86369 2.88873 2.92635 2.93156 2.95385 2.95841 2.98651 3.01900 3.03147 3.03628 3.04071 3.11085 3.14644 3.15970 3.17547 3.18532 3.20319 3.25149 3.25446 3.26928 3.28890 3.29565 3.32130 3.33548 3.34237 3.42139 3.43723 3.48487 3.54177 3.83310 3.84413 3.87506 5.27305 5.28440 5.28539 5.29517 5.30463 5.31242 5.32268 39.10926 4-A. -6.49956317e-01 1.29532180e+00 4.24116650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6520 3.2924 1.0780 3.8381 -70.9334 -106.4909 -189.1712 -26.9129 11.6866 -13.0072 51.2651 15.7076 -66.9727 -26.9129 11.6866 -13.0072 -86.5576 78.5380 3.3493 55.9750 -102.2683 -26.6450 35.2411 0.2184 19.2036 1.9461 -3666.1450 -1577.3050 -2397.7881 -615.1322 160.1290 -49.3412 -101.9990 99.9947 -90.0981 -1152.8883 -1275.5974 -683.3513 -17.5356 -10.5021 -9.7978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -1331.480143 3.810406 0. 3.751237 8.683E-9 2.155E-5 38.3551534,11.0154805,-49.3706339,-20.4192277,5.5715749,-11.8583079 C01 [X(C15H10Mn1N5O5)] -0.6181065 1.3219948 0.3878801 0.000015764 0.000011746 0.000001538 0.000043335 0.000006465 0.000010054 -0.000016570 0.000033671 0.000030784 0.000039474 0.000000952 -0.000005464 0.000019614 -0.000003934 0.000033514 0.000002110 -0.000002646 0.000029797 0.000000284 -0.000009902 0.000047127 -0.000012024 -0.000016712 0.000041293 -0.000010515 -0.000013009 0.000015402 0.000019496 -0.000023722 0.000052016 -0.000042308 -0.000009289 -0.000017466 -0.000030805 -0.000023863 0.000011912 -0.000006214 -0.000016244 0.000016304 0.000017468 -0.000001860 0.000041335 -0.000004013 -0.000017813 0.000050605 -0.000021032 -0.000023803 0.000040090 0.000010371 0.000011542 -0.000027829 0.000002124 0.000008716 -0.000011629 0.000010260 0.000016317 -0.000023142 -0.000005441 0.000015741 -0.000022658 -0.000006326 -0.000003878 -0.000031324 0.000005796 -0.000005402 -0.000003503 -0.000005210 0.000005061 -0.000011913 -0.000015086 -0.000002836 -0.000024818 -0.000010080 -0.000000895 -0.000034291 -0.000011468 0.000008485 -0.000037031 -0.000002084 0.000006037 -0.000041373 0.000001834 0.000012259 -0.000035837 0.000010473 0.000013903 -0.000023274 0.000013954 0.000007658 -0.000003419 -0.000004970 -0.000004027 -0.000002544 -0.000014184 -0.000001672 -0.000018986 -0.000018744 0.000002165 -0.000049309 0.000000619 0.000013620 -0.000051925 -0.000000046 -0.000003030 0.000033189 0.000024143 0.000010198 0.000022774 385.12904899999995 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1;35/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:36MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N284 CRAIGMI /home/michael/molsimp_comfiles/Mn_32a_35_OH/Mn_32a_35_OH.com auto generated ES64L-G09RevE.01 102 C1[X(C15H10MnN5O5)] UTPSSh Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBas Freq 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 0 385.12904899999995 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1;35/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:36MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Mn_32a_35_OH/Mn_32a_35_OH.com auto gene Redundant internal coordinates found in file. 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 55 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 1 -12.7500000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "Mn_32a_35_oh4_HSb.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 27 28 35 13 19 22 35 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 28 29 19 30 20 21 27 22 26 23 24 31 25 32 26 33 28 34 36 1.9336 2.0471 2.093 1.7794 1.2263 1.3296 1.4997 1.3916 1.3384 1.4016 1.0835 1.4014 1.0841 1.3918 1.0835 1.4989 1.3381 1.3311 1.2258 1.3891 1.3939 1.0824 1.3452 1.0835 1.352 1.4786 1.3269 1.3542 1.3278 1.3461 1.3894 1.0826 1.3926 1.0824 1.3447 1.0844 1.3458 1.0844 0.9779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 13 13 19 19 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 18 18 28 17 17 19 1 1 18 19 19 21 20 20 22 1 1 21 22 22 24 23 23 25 24 24 26 21 20 17 17 27 1 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28 35 22 35 22 35 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 28 29 29 19 30 30 18 20 20 21 27 27 22 26 26 21 23 23 24 31 31 25 32 32 26 33 33 25 28 27 34 34 36 93.7102 95.009 78.3011 92.9798 123.5642 124.312 112.1222 129.6667 110.7294 119.5976 118.0217 120.1484 121.8297 120.849 119.5909 119.56 118.014 121.8753 120.1107 129.4912 119.6093 110.8994 112.2681 124.4475 123.284 118.3241 117.7444 123.9078 117.2556 120.9541 121.7903 119.8078 123.6748 116.5174 123.9728 116.8798 119.1174 114.736 124.4855 120.7784 114.8816 119.9919 125.1259 115.1565 126.8331 118.0087 120.4801 117.7524 121.7675 117.3211 120.7984 121.8805 122.3807 121.3018 116.3174 116.6823 116.6336 122.7001 121.1202 116.1796 108.9439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 13 22 13 22 1 1 1 1 19 35 19 35 35 19 35 19 -1 -1 -2 -2 187.9888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.281 171.1733 179.3179 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 22 22 35 35 5 5 9 9 22 22 35 35 13 13 19 19 21 23 13 19 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 28 28 29 29 18 18 29 29 17 17 30 30 1 1 18 18 19 19 27 27 19 21 20 20 26 26 20 22 1 1 21 21 22 22 31 31 23 23 32 32 24 33 20 20 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 22 22 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 27 27 13 13 13 13 19 19 19 19 19 19 19 19 22 22 22 22 35 35 35 35 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 28 28 28 28 19 19 19 19 20 20 20 20 21 21 21 21 27 27 22 22 22 22 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 28 28 5 9 5 9 18 20 18 20 18 20 18 20 21 23 21 23 36 36 36 36 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 30 19 30 27 34 27 34 1 20 1 20 21 27 21 27 22 26 22 26 28 28 1 23 1 23 25 25 24 31 24 31 25 32 25 32 26 33 26 33 21 21 17 34 -91.9269 89.7728 88.7473 -89.553 94.9631 -92.1785 -87.6902 85.1683 -179.9395 -1.9579 0.7427 178.7243 -169.4923 10.0235 1.6013 -178.883 101.8762 -78.1035 -86.8218 102.005 0.6375 179.7013 -178.9078 0.156 179.0282 -0.8078 0.0352 -179.8008 2.4139 -179.3987 -178.4149 -0.2275 0.0629 -179.8843 179.8959 -0.0513 0.0155 -179.9773 179.9627 -0.0301 179.9016 -0.1941 -0.1054 179.7988 -179.9496 0.2559 0.1395 -179.655 178.5068 0.3096 -1.5723 -179.7695 -0.0773 179.9063 179.8985 -0.1179 -0.0085 179.9814 -179.984 0.0059 178.0526 0.1134 -1.9322 -179.8714 1.9868 -178.151 -179.9292 -0.0669 -0.574 179.1723 179.5581 -0.6955 -0.0178 179.8366 -1.0564 179.3826 179.2122 -0.3488 -179.4864 0.2322 -179.3809 0.6052 0.1226 -179.8912 0.1793 -179.8742 -179.8063 0.1402 -0.3021 179.7802 179.752 -0.1657 0.1059 -179.9726 0.0549 -179.9355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00284 0.00556 0.00582 0.00779 0.00877 0.01136 0.01392 0.01472 0.01625 0.01722 0.01791 0.01931 0.01966 0.02096 0.02128 0.02223 0.02332 0.02497 0.02575 0.02754 0.02831 0.02862 0.02970 0.03039 0.03109 0.04018 0.04055 0.04316 0.06091 0.06966 0.07334 0.07955 0.08304 0.08988 0.10325 0.10377 0.10478 0.11113 0.11488 0.11958 0.12215 0.12306 0.12566 0.13292 0.13368 0.14480 0.15033 0.16483 0.17895 0.18091 0.18808 0.19139 0.19641 0.19842 0.20033 0.20068 0.20634 0.21210 0.21564 0.21726 0.22308 0.23505 0.24074 0.24607 0.25628 0.28400 0.28810 0.30320 0.30674 0.32117 0.35690 0.36730 0.36827 0.36959 0.37103 0.37138 0.37234 0.37311 0.37430 0.37496 0.38809 0.39652 0.40763 0.42676 0.44886 0.45285 0.45706 0.46202 0.47653 0.48233 0.49325 0.50118 0.51609 0.52182 0.55491 0.56316 0.56712 0.59915 0.77717 0.79150 2.06507 2.60962 Angle between quadratic step and forces= 64.51 degrees. 1 2 0.00045954 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.65393 3.86847 3.95517 3.36264 2.31730 2.51249 2.83394 2.62981 2.52912 2.64858 2.04752 2.64834 2.04866 2.63003 2.04748 2.83243 2.52859 2.51549 2.31634 2.62510 2.63410 2.04543 2.54206 2.04745 2.55484 2.79416 2.50750 2.55911 2.50919 2.54370 2.62562 2.04587 2.63162 2.04550 2.54117 2.04928 2.54319 2.04930 1.84794 1.63555 1.65822 1.36661 1.62280 2.15660 2.16965 1.95690 2.26311 1.93259 2.08737 2.05987 2.09698 2.12633 2.10921 2.08726 2.08672 2.05973 2.12713 2.09633 2.26005 2.08758 1.93556 1.95945 2.17202 2.15171 2.06515 2.05503 2.16260 2.04650 2.11105 2.12564 2.09104 2.15853 2.03361 2.16373 2.03994 2.07899 2.00252 2.17268 2.10798 2.00506 2.09425 2.18386 2.00986 2.21366 2.05964 2.10277 2.05517 2.12524 2.04764 2.10833 2.12722 2.13595 2.11712 2.03012 2.03649 2.03564 2.14152 2.11395 2.02772 1.90143 3.28102 2.98942 2.98754 3.12969 -1.60443 1.56683 1.54893 -1.56300 1.65742 -1.60882 -1.53048 1.48647 -3.14054 -0.03417 0.01296 3.11933 -2.95820 0.17494 0.02795 -3.12210 1.77807 -1.36316 -1.51533 1.78032 0.01113 3.13638 -3.12253 0.00272 3.12463 -0.01410 0.00061 -3.13812 0.04213 -3.13110 -3.11393 -0.00397 0.00110 -3.13957 3.13978 -0.00089 0.00027 -3.14120 3.14094 -0.00052 3.13988 -0.00339 -0.00184 3.13808 -3.14071 0.00447 0.00243 -3.13557 3.11553 0.00540 -0.02744 -3.13757 -0.00135 3.13996 3.13982 -0.00206 -0.00015 3.14127 -3.14131 0.00010 3.10760 0.00198 -0.03372 -3.13935 0.03468 -3.10932 -3.14036 -0.00117 -0.01002 3.12715 3.13388 -0.01214 -0.00031 3.13874 -0.01844 3.13082 3.12784 -0.00609 -3.13263 0.00405 -3.13079 0.01056 0.00214 -3.13969 0.00313 -3.13940 -3.13821 0.00245 -0.00527 3.13776 3.13726 -0.00289 0.00185 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-0.00018 0.00041 0.00002 0.00024 0.00039 0.00003 0.00018 -0.00024 0.00003 -0.00045 -0.00027 0.00015 0.00012 0.00007 0.00004 -0.00006 -0.00006 -0.00003 -0.00003 -0.00006 0.00004 -0.00008 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00010 -0.00009 -0.00011 -0.00010 0.00011 0.00002 0.00012 0.00003 -0.00004 -0.00007 -0.00003 -0.00006 0.00003 0.00011 0.00002 0.00009 -0.00036 0.00003 -0.00033 0.00006 0.00029 0.00036 -0.00008 -0.00000 -0.00026 -0.00030 -0.00033 -0.00036 -0.00001 0.00007 0.00011 -0.00003 0.00015 0.00001 0.00007 0.00003 -0.00022 -0.00024 -0.00006 -0.00008 0.00007 0.00011 0.00009 0.00013 -0.00004 -0.00007 -0.00007 -0.00010 -0.00001 0.00002 -0.00001 -0.00008 3.65401 3.86848 3.95517 3.36269 2.31727 2.51258 2.83391 2.62982 2.52913 2.64856 2.04752 2.64834 2.04866 2.63003 2.04749 2.83244 2.52859 2.51536 2.31637 2.62511 2.63409 2.04542 2.54205 2.04745 2.55484 2.79413 2.50750 2.55909 2.50920 2.54371 2.62561 2.04587 2.63162 2.04550 2.54116 2.04928 2.54319 2.04930 1.84795 1.63566 1.65812 1.36658 1.62286 2.15655 2.16974 1.95686 2.26311 1.93260 2.08736 2.05986 2.09698 2.12634 2.10922 2.08726 2.08671 2.05974 2.12712 2.09632 2.26007 2.08756 1.93556 1.95950 2.17196 2.15172 2.06516 2.05500 2.16261 2.04650 2.11105 2.12564 2.09104 2.15852 2.03363 2.16369 2.03996 2.07900 2.00251 2.17267 2.10800 2.00505 2.09426 2.18386 2.00989 2.21364 2.05963 2.10278 2.05514 2.12526 2.04763 2.10834 2.12721 2.13595 2.11711 2.03013 2.03649 2.03565 2.14152 2.11395 2.02772 1.90134 3.28098 2.98944 2.98736 3.12948 -1.60429 1.56688 1.54890 -1.56312 1.65786 -1.60888 -1.53009 1.48635 -3.14033 -0.03435 0.01337 3.11935 -2.95796 0.17533 0.02798 -3.12192 1.77783 -1.36313 -1.51577 1.78005 0.01127 3.13650 -3.12246 0.00277 3.12457 -0.01416 0.00058 -3.13815 0.04207 -3.13106 -3.11401 -0.00396 0.00113 -3.13957 3.13980 -0.00089 0.00027 -3.14119 3.14097 -0.00049 3.13984 -0.00341 -0.00188 3.13806 -3.14081 0.00438 0.00233 -3.13567 3.11564 0.00542 -0.02732 -3.13754 -0.00139 3.13988 3.13979 -0.00212 -0.00012 3.14137 -3.14129 0.00020 3.10724 0.00201 -0.03406 -3.13929 0.03497 -3.10896 -3.14043 -0.00117 -0.01028 3.12685 3.13355 -0.01250 -0.00032 3.13881 -0.01833 3.13079 3.12799 -0.00608 -3.13256 0.00408 -3.13101 0.01033 0.00208 -3.13978 0.00320 -3.13929 -3.13812 0.00257 -0.00531 3.13769 3.13720 -0.00299 0.00183 -3.14110 0.00095 -3.14054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.002445 0.000460 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.977590e-08 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.979279 0.000000 2.803372 1.226264 0.000000 1.912055 2.252600 1.329551 0.000000 2.825867 2.413698 1.499655 2.349124 0.000000 4.140137 3.079782 2.617236 3.694216 1.391635 0.000000 4.645337 4.457555 3.842369 4.715729 2.394519 1.401567 0.000000 4.134379 5.150942 4.255352 4.773221 2.774108 2.437792 1.401440 0.000000 2.817451 4.726872 3.627241 3.790810 2.362132 2.773935 2.394413 1.391752 0.000000 2.790601 5.815604 4.620342 4.370822 3.628520 4.255032 3.840596 2.614733 1.498859 0.000000 1.899879 5.601519 4.375975 3.756679 3.798067 4.778953 4.719307 3.695940 2.351730 1.331140 0.000000 3.964939 6.994415 5.815333 5.595768 4.727937 5.150559 4.455946 3.077960 2.414025 1.225754 2.250616 0.000000 1.933575 3.496923 2.336874 2.474141 1.338355 2.359585 2.712118 2.359583 1.338071 2.338354 2.480678 3.498257 0.000000 4.975243 2.911289 2.901272 4.164794 2.150633 1.083501 2.177194 3.428570 3.857167 5.334779 5.803830 6.230768 3.340103 0.000000 5.729407 5.200157 4.753853 5.726848 3.380212 2.154132 1.084103 2.153687 3.379949 4.751284 5.729667 5.197488 3.796219 2.508435 0.000000 4.966150 6.231245 5.334919 5.797370 3.857304 3.428864 2.177534 1.083482 2.150323 2.896843 4.163638 2.907234 3.339757 4.340873 2.508528 0.000000 4.305272 7.438868 6.562100 5.260289 7.061383 8.413519 8.904748 8.199136 6.812353 6.027894 4.707552 6.719042 6.214199 9.172801 9.983600 8.819564 0.000000 3.012938 6.249409 5.311597 4.052758 5.739484 7.079324 7.576460 6.915267 5.541879 4.885088 3.583934 5.698166 4.898537 7.847722 8.653051 7.581968 1.389141 0.000000 2.047104 5.461519 4.455553 3.211426 4.818711 6.163259 6.663842 6.028994 4.651108 4.098035 2.799285 5.018391 3.959256 6.949799 7.746342 6.736212 2.365815 1.345200 0.000000 2.919078 6.046040 5.101704 3.897380 5.483726 6.791126 7.271379 6.624557 5.282911 4.679731 3.449462 5.502044 4.653829 7.558813 8.334217 7.290465 2.693707 2.325357 1.351963 0.000000 2.936703 5.608852 4.688044 3.719600 4.940294 6.130211 6.581588 6.013559 4.800084 4.409396 3.448932 5.251272 4.204966 6.870578 7.594001 6.684396 4.170140 3.637708 2.384747 1.478608 0.000000 2.092983 4.571810 3.570320 2.823169 3.636941 4.785752 5.243634 4.759641 3.604369 3.520462 2.791131 4.508927 2.939906 5.547823 6.256046 5.507643 4.850314 3.956713 2.614129 2.388547 1.354221 0.000000 3.093596 4.585683 3.729414 3.424321 3.588075 4.449674 4.843285 4.517332 3.670290 3.900341 3.597557 4.791325 3.152868 5.129918 5.741352 5.234493 6.182341 5.299447 3.958795 3.633678 2.314708 1.346067 0.000000 4.379297 5.650638 4.950332 4.640864 4.889478 5.620636 5.954697 5.645351 4.918351 5.025352 4.729041 5.744270 4.524315 6.205751 6.748821 6.246103 6.849078 6.183141 4.849593 4.163971 2.686785 2.374806 1.389417 0.000000 4.793918 6.513791 5.796094 5.204315 5.918582 6.811275 7.173036 6.739245 5.839370 5.656236 5.099927 6.319005 5.415505 7.427351 8.024410 7.309792 6.298444 5.902994 4.658056 3.646086 2.274848 2.712463 2.376117 1.392592 0.000000 4.234423 6.514242 5.706971 4.843676 5.960519 7.046174 7.459881 6.915632 5.811446 5.415543 4.583013 6.120742 5.308198 7.731609 8.410121 7.518904 5.010104 4.748738 3.603860 2.431496 1.327805 2.380377 2.752243 2.398623 1.344730 0.000000 4.206652 7.222993 6.347206 5.103805 6.802982 8.115544 8.588280 7.900563 6.553491 5.821814 4.574085 6.515454 5.974211 8.868978 9.647919 8.515916 2.404379 2.759034 2.370640 1.326910 2.440273 3.612280 4.747620 5.008107 4.164419 2.821405 0.000000 4.737990 7.827919 6.965976 5.659110 7.475987 8.825793 9.309382 8.590479 7.205529 6.391223 5.079570 7.044486 6.625330 9.583884 10.386163 9.194686 1.393904 2.376175 2.697142 2.274402 3.651923 4.660564 5.899646 6.295748 5.506189 4.165019 1.345798 0.000000 5.168626 8.190218 7.354824 6.070413 7.875209 9.215596 9.703018 8.990377 7.618329 6.805397 5.517303 7.436522 7.044105 9.961453 10.773535 9.587085 1.082393 2.155932 3.350656 3.776053 5.252460 5.899600 7.238567 7.930237 7.371264 6.072426 3.384563 2.168917 0.000000 3.061043 6.100210 5.182099 4.028091 5.564665 6.854657 7.345568 6.722955 5.406007 4.839135 3.652818 5.658844 4.773547 7.604937 8.398831 7.391661 2.184646 1.083463 2.069999 3.287735 4.454452 4.501580 5.800219 6.836663 6.726422 5.657722 3.840314 3.389796 2.546768 0.000000 3.186671 4.069720 3.241299 3.318201 2.814456 3.472215 3.847695 3.688311 3.070561 3.683477 3.693961 4.600007 2.588392 4.143976 4.706269 4.464533 6.861787 5.829314 4.534424 4.472030 3.289275 2.083544 1.082628 2.164816 3.377589 3.834195 5.673785 6.743689 7.881269 6.158915 0.000000 5.247900 6.018971 5.443904 5.361355 5.275506 5.771959 6.036545 5.855604 5.365574 5.632834 5.540993 6.270717 5.071299 6.256605 6.694717 6.394278 7.930086 7.238629 5.898818 5.246299 3.769202 3.356405 2.154584 1.082430 2.168689 3.380579 6.070867 7.369020 9.010827 7.853819 2.513636 0.000000 5.873758 7.439695 6.796500 6.235066 6.933160 7.760461 8.093438 7.675217 6.841900 6.633121 6.112737 7.206732 6.468649 8.331759 8.891099 8.190423 7.058918 6.806803 5.617200 4.497563 3.244027 3.796240 3.375987 2.164371 1.084430 2.068167 4.780732 6.119934 8.109699 7.685159 4.304792 2.527699 0.000000 5.819281 8.828343 8.005189 6.694052 8.546422 9.895850 10.374597 9.635761 8.253490 7.386869 6.090691 7.968425 7.698876 10.645881 11.448720 10.211623 2.163677 3.375023 3.780943 3.242612 4.505256 5.621878 6.804404 7.057367 6.121148 4.783530 2.067600 1.084445 2.524615 4.320545 7.701162 8.108994 6.589864 0.000000 1.779433 4.426210 3.398336 2.671164 3.443651 4.617909 5.094355 4.619543 3.444712 3.393077 2.652214 4.422260 2.739693 5.388597 6.119596 5.390129 4.343997 2.966055 2.781320 4.057580 4.529686 3.861219 4.849472 6.156318 6.538875 5.856707 5.148226 5.238484 4.900874 2.374815 4.795183 7.001886 7.610823 6.292417 0.000000 2.291825 3.889751 3.049211 2.401417 3.410687 4.577780 5.273053 5.048386 4.001744 4.219502 3.549172 5.294456 3.082474 5.184599 6.264728 5.910629 4.709246 3.375283 3.267411 4.521960 4.979343 4.287944 5.213676 6.523530 6.942291 6.288965 5.587073 5.639904 5.201979 2.719604 5.100494 7.337182 8.010064 6.675200 0.977889 0.000000 C15H10MnN5O5(1+,4) 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 0 385.12904899999995 AuxInfo=1/1/N:17,24,18,28,23,25,20,21,19,27,22,26;7,6,8,5,9,3,10,13,2,4,11,12;1;35/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;;/rA:36MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s1s18;s19;s20;s1s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;s1;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3150301 0.1725995 0.1622063 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= 11175 NPrTT= 62976 LenC2= 9707 LenP2D= 32221. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 469 RedAO= T EigKep= 1.15D-04 NBF= 469 NBsUse= 469 1.00D-06 EigRej= -1.00D+00 NBFU= 469 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= 495 495 495 495 495 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1331.48014297372 -1331.48014297 1 3.8104 1.274222626768e+03 -8.319618625185e+03 3.090214304300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=12210732779. IVT= 776589 IEndB= 776589 NGot= 13421772800 MDV= 1273539772 LenX= 1273539772 LenY= 1273290272 Requested convergence on RMS density matrix=1.00D-08 within 64 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= 110215 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.8104 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 13421771498 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=12209969189. 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= 110215 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.08D-14 1.00D-09 XBig12= 1.07D+03 1.16D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.08D-14 1.00D-09 XBig12= 2.39D+02 2.19D+00. 108 vectors produced by pass 2 Test12= 7.08D-14 1.00D-09 XBig12= 5.97D+00 3.88D-01. 108 vectors produced by pass 3 Test12= 7.08D-14 1.00D-09 XBig12= 1.29D-01 4.29D-02. 108 vectors produced by pass 4 Test12= 7.08D-14 1.00D-09 XBig12= 1.12D-03 2.94D-03. 108 vectors produced by pass 5 Test12= 7.08D-14 1.00D-09 XBig12= 6.45D-06 1.55D-04. 96 vectors produced by pass 6 Test12= 7.08D-14 1.00D-09 XBig12= 3.36D-08 1.19D-05. 43 vectors produced by pass 7 Test12= 7.08D-14 1.00D-09 XBig12= 1.32D-10 6.76D-07. 4 vectors produced by pass 8 Test12= 7.08D-14 1.00D-09 XBig12= 5.89D-13 4.04D-08. 3 vectors produced by pass 9 Test12= 7.08D-14 1.00D-09 XBig12= 9.54D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 794 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 402.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 89 90 91 92 93 94 95 96 97 98 99 100 101 O O O O O O O O V V V V V -0.302846 -0.301488 -0.298831 -0.297922 -0.292107 -0.286691 -0.284567 -0.282460 -0.159030 -0.144544 -0.120317 -0.112435 -0.103929 3.237324 2.517139 1.506518 2.451394 2.810235 1.441389 2.453564 2.103242 5.555673 5.345467 1.695896 2.021177 1.630641 beta 89 90 91 92 93 94 95 96 97 98 99 100 101 O O O O O V V V V V V V V -0.298015 -0.296273 -0.287003 -0.286737 -0.282786 -0.159181 -0.153984 -0.145769 -0.115501 -0.106803 -0.104532 -0.099535 -0.091467 1.440456 1.901738 1.699694 2.089833 2.038367 4.631819 4.638379 5.239080 2.138611 3.420750 5.634540 2.048731 2.071428 1.274222626768D+03 482.569 -37.598 370.483 -13.031 -2.309 354.076 546.970 -39.686 439.851 -20.034 -0.251 435.964 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 Mn O C O C C C C C C O O N H H H C C N C C N C C C N N C H H H H H H O H 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 1 0.00002 0.00113 0.00091 0.01279 0.00058 -0.00219 0.00218 -0.00184 0.00022 0.00009 0.01570 0.00138 -0.04918 -0.00007 -0.00033 -0.00029 -0.00223 0.00078 -0.02024 0.00172 0.00055 -0.02357 0.00182 -0.00070 0.00084 -0.00061 -0.00144 0.00211 0.00037 -0.00105 -0.00062 0.00011 -0.00029 -0.00051 0.04906 0.00603 0.00724 -0.22865 0.34175 -2.58348 0.21609 -0.81954 0.81747 -0.68805 0.08346 0.03453 -3.17271 -0.27915 -5.29666 -0.10393 -0.48528 -0.43398 -0.83560 0.29363 -2.17967 0.64534 0.20726 -2.53854 0.68191 -0.26045 0.31321 -0.06540 -0.15540 0.78968 0.55195 -1.55959 -0.93122 0.16572 -0.43313 -0.76167 -9.91347 8.98842 0.00258 -0.08159 0.12194 -0.92185 0.07711 -0.29243 0.29169 -0.24551 0.02978 0.01232 -1.13210 -0.09961 -1.88998 -0.03708 -0.17316 -0.15486 -0.29816 0.10477 -0.77776 0.23027 0.07395 -0.90582 0.24332 -0.09294 0.11176 -0.02333 -0.05545 0.28178 0.19695 -0.55650 -0.33228 0.05913 -0.15455 -0.27178 -3.53737 3.20729 0.00241 -0.07627 0.11399 -0.86176 0.07208 -0.27337 0.27268 -0.22951 0.02784 0.01152 -1.05830 -0.09311 -1.76678 -0.03467 -0.16187 -0.14476 -0.27873 0.09794 -0.72706 0.21526 0.06913 -0.84677 0.22746 -0.08688 0.10448 -0.02181 -0.05184 0.26341 0.18411 -0.52022 -0.31062 0.05528 -0.14448 -0.25407 -3.30678 2.99821 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 -0.117429 -0.087810 0.011524 -0.074448 0.014826 0.007110 0.000365 0.005873 0.010383 -0.003122 -0.010536 -0.095825 0.005934 0.005612 0.004980 0.003806 0.008055 0.009277 0.030856 0.019077 -0.000100 -0.016988 -0.015496 -0.004036 -0.005962 -0.008159 0.004883 0.001098 0.004724 0.009368 -0.006956 -0.002930 -0.001419 0.005184 0.723156 -0.029116 -0.037292 0.079383 -0.018712 0.012739 -0.006123 -0.005923 0.009984 -0.006629 -0.006394 -0.021999 0.085674 0.086520 -0.016243 -0.002760 -0.001944 -0.003088 0.001507 -0.005030 -0.006438 -0.019925 0.008886 0.033906 0.023474 0.009021 0.002617 0.007624 -0.004120 -0.011689 -0.001673 0.006580 0.019274 0.005652 0.003405 -0.003100 -0.547954 0.018472 0.154721 0.008427 0.007188 0.061709 -0.008703 -0.001187 -0.010349 0.000756 -0.003989 0.025121 -0.075138 0.009305 0.010309 -0.002852 -0.003036 -0.000718 -0.009562 -0.004247 -0.024417 0.000848 -0.008786 -0.016918 -0.007978 -0.004985 0.003345 0.000535 -0.000763 0.010591 -0.003051 -0.015948 -0.012318 -0.002722 -0.001986 -0.002084 -0.175203 0.010644 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 0.030003 0.012795 -0.011244 0.047869 -0.011552 -0.004584 0.002448 -0.003932 -0.006444 -0.003240 0.017903 0.019600 0.001613 -0.002299 -0.001707 -0.001322 -0.005957 -0.017697 -0.021259 0.011273 0.022432 -0.003887 -0.003552 -0.001160 0.004134 -0.000499 -0.010838 0.000216 -0.003262 -0.021710 -0.013913 -0.000271 0.002565 0.000079 -0.006322 0.019092 0.098840 -0.014732 -0.028955 0.109184 -0.009865 -0.001776 0.001363 0.004183 0.015337 0.026745 -0.100576 -0.016977 -0.003861 -0.002453 0.001292 0.004584 -0.000302 -0.000679 0.009918 -0.003739 -0.001369 -0.000195 0.000364 -0.000041 -0.000111 0.001345 -0.001279 0.000931 -0.000039 0.001251 0.000639 0.000032 -0.000224 -0.000516 0.187539 -0.014282 0.076357 -0.001390 0.010941 -0.045932 0.002994 0.000813 -0.001475 -0.000590 -0.007209 -0.004225 0.044868 -0.009479 0.004044 0.000575 -0.000354 -0.000822 -0.000586 0.001878 -0.000822 -0.000361 -0.002286 -0.005345 -0.000750 -0.001074 -0.000083 -0.000225 -0.000837 0.002995 -0.000019 -0.001301 -0.001918 -0.000675 -0.000534 0.000093 -0.002699 -0.050166 0.9536 -0.0533 -0.2962 -0.0438 0.9491 -0.3119 0.2977 0.3104 0.9028 -0.1498 -0.0638 0.2136 -19.765 -8.414 28.179 -7.053 -3.002 10.055 -6.593 -2.806 9.399 1 Mn 55 0.9867 -0.0729 0.1453 -0.1422 0.0463 0.9888 0.0789 0.9963 -0.0354 -0.0909 0.0105 0.0804 6.579 -0.758 -5.821 2.348 -0.271 -2.077 2.195 -0.253 -1.942 2 O 17 0.1022 0.9622 -0.2525 0.6977 0.1116 0.7076 0.709 -0.2485 -0.6599 -0.0228 -0.0196 0.0424 -3.057 -2.635 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