Gaussian 09 GINC-N168 CRAIGMI /home/michael/molsimp_comfiles/Mn_32a_35_O5H/Mn_32a_35_O5H.com auto generated ES64L-G09RevE.01 13-Aug-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 99 99 C1[X(C15H9MnN5O5)] C1[X(C15H9MnN5O5)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) guess=read 385.12904899999995 1 3 AuxInfo=1/0/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:35MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHO1/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/392356/Gau-11598.inp" -scrdir="/localscratch/392356/" chk=Mn_32a_35_O5.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop 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_O5H/Mn_32a_35_O5H.com auto ge 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 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 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 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 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 R40 1 1 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 4 11 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 1.98 1.9488 1.9344 2.0608 2.1694 1.664 1.2376 1.3106 1.5032 1.3927 1.339 1.4004 1.0836 1.4006 1.0843 1.3923 1.0835 1.502 1.3396 1.3149 1.2357 1.389 1.3934 1.0825 1.345 1.0839 1.3523 1.4833 1.3306 1.3501 1.3324 1.3446 1.3901 1.0836 1.3928 1.0826 1.3446 1.0848 1.3453 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 4 4 11 11 11 11 13 13 19 19 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 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 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 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 11 13 19 22 35 13 19 22 35 22 35 22 35 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 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 34 158.5002 79.3651 107.7996 87.623 93.8556 80.2267 91.1622 86.9606 95.1115 93.5632 96.538 76.7963 93.2517 124.5296 122.5476 112.9154 117.3922 128.8313 111.272 119.8727 118.2034 120.0765 121.719 120.5588 119.7357 119.7033 118.1336 121.7703 120.0958 128.7373 119.9445 111.307 112.9593 122.9686 124.0675 117.4768 118.8015 117.9213 123.2759 117.0781 121.1449 121.777 120.3465 123.6416 116.0118 123.1629 118.1953 118.5996 115.2334 124.6638 120.102 114.9249 119.4857 125.5877 114.7568 127.6858 117.5527 120.9421 117.2021 121.8559 117.091 121.1271 121.7819 122.4708 121.2335 116.2956 116.3526 116.6206 122.6913 121.1308 116.1779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 A74 A75 13 22 13 22 1 1 1 1 19 35 19 35 4 4 4 4 -1 -1 -2 -2 187.1647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.4785 190.6044 190.0148 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 13 19 22 35 4 13 19 22 35 4 4 11 11 22 22 35 35 5 5 9 9 4 4 11 11 22 22 35 35 4 4 11 11 13 13 19 19 2 5 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 9 12 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 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 10 10 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 4 4 4 4 4 11 11 11 11 11 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 4 4 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 11 11 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 3 3 3 3 3 10 10 10 10 10 5 9 5 9 5 9 5 9 18 20 18 20 18 20 18 20 18 20 18 20 21 23 21 23 21 23 21 23 1 1 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 1 1 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 23.1818 4.6172 174.0128 98.6935 -91.3212 -21.3735 -2.861 -173.7182 -97.0071 92.9123 -4.2311 176.1755 -177.4312 2.9754 -91.1371 89.2695 88.4826 -91.1109 95.5432 -91.4655 -89.4137 83.5776 96.5257 -85.874 -93.7662 83.8341 179.6297 -2.7701 1.421 179.0212 111.3432 -69.4769 -89.4712 89.7086 -169.4726 9.7073 2.4383 -178.3819 176.8122 -4.1585 1.5585 179.7438 -177.4928 0.6925 177.7131 -1.9223 -0.3367 -179.972 3.1955 -177.2342 -178.4347 1.1356 -0.5321 -179.9976 179.097 -0.3686 0.6485 -179.1419 -179.8858 0.3238 -178.5725 0.0992 1.2215 179.8932 178.9297 -0.3246 0.1651 -179.0892 178.5601 -1.0138 -2.552 177.8741 2.2635 -178.4917 -0.1041 179.884 179.8981 -0.1138 0.1076 -179.9323 -179.8946 0.0655 177.615 0.0239 -2.374 -179.9651 2.6934 -177.6466 -179.5946 0.0654 -0.4542 179.0984 179.8691 -0.5783 -0.0634 179.581 -1.8191 178.913 178.6598 -0.6082 -179.154 0.3471 -178.8382 1.19 0.3217 -179.6501 0.1602 -179.8817 -179.8694 0.0887 -0.4345 179.6812 179.6077 -0.2766 0.196 -179.9144 -0.0268 -179.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 10731 NPrTT= 61218 LenC2= 9281 LenP2D= 31049. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 464 RedAO= T EigKep= 1.38D-04 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 Berny optimization. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00445 0.00857 0.01257 0.01452 0.01490 0.01631 0.01726 0.01883 0.01896 0.01952 0.02049 0.02082 0.02113 0.02134 0.02140 0.02189 0.02203 0.02212 0.02248 0.02265 0.02296 0.02343 0.02411 0.02463 0.02492 0.02717 0.03049 0.03839 0.04311 0.05405 0.05999 0.07333 0.09172 0.10282 0.11140 0.12782 0.13716 0.14237 0.15743 0.15998 0.15999 0.16001 0.16002 0.16006 0.16017 0.16040 0.16151 0.16497 0.20767 0.21302 0.21866 0.22105 0.22223 0.22473 0.23462 0.23650 0.23783 0.24113 0.24666 0.24890 0.24932 0.25002 0.25311 0.27277 0.31220 0.31528 0.33337 0.34799 0.35426 0.35430 0.35484 0.35534 0.35566 0.35578 0.35682 0.35696 0.35742 0.40353 0.42594 0.42874 0.43751 0.45761 0.45925 0.46274 0.47379 0.47908 0.48630 0.51454 0.52909 0.53314 0.53953 0.54619 0.56207 0.56484 0.57796 0.58293 0.61492 0.86671 0.88880 -1.36017930e-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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.63677 3.56707 3.67683 3.86930 4.01930 3.13658 2.31616 2.51205 2.83055 2.63026 2.52751 2.64808 2.04756 2.64823 2.04854 2.62935 2.04753 2.82542 2.52785 2.52447 2.31126 2.62442 2.63357 2.04537 2.54317 2.04699 2.55633 2.79363 2.50797 2.55475 2.51107 2.54281 2.62584 2.04690 2.63203 2.04560 2.54098 2.04940 2.54232 2.04933 2.75068 1.38370 1.91582 1.51449 1.60738 1.40114 1.55300 1.49081 1.73498 1.63139 1.69345 1.35489 1.61529 2.14969 2.17681 1.95639 2.07411 2.26246 1.93078 2.08904 2.06090 2.09558 2.12667 2.10751 2.08824 2.08739 2.05875 2.12858 2.09586 2.25857 2.09157 1.93273 1.95661 2.18570 2.14075 2.07632 2.07085 2.05358 2.15848 2.04592 2.11035 2.12692 2.09320 2.15196 2.03802 2.15474 2.05007 2.07763 2.00743 2.17055 2.10517 2.00348 2.09214 2.18751 2.00540 2.21989 2.05726 2.10448 2.05298 2.12572 2.04682 2.10946 2.12690 2.13603 2.11697 2.03018 2.03410 2.03870 2.14036 2.11473 2.02810 3.29952 3.12187 3.32002 3.33200 0.54084 0.11420 3.07736 1.75746 -1.57454 -0.50351 -0.07830 -3.08015 -1.72454 1.59009 -0.10740 3.05845 -3.08833 0.07752 -1.60927 1.55658 1.47757 -1.63977 1.64399 -1.63893 -1.55775 1.44251 1.68846 -1.49511 -1.67164 1.42797 3.11875 -0.06483 0.06273 -3.12084 2.00754 -1.17335 -1.50074 1.60155 -2.89608 0.20621 0.06936 -3.11153 3.06551 -0.10098 0.03241 3.12711 -3.08383 0.01086 3.08734 -0.04542 -0.00372 -3.13649 0.08229 -3.08512 -3.10088 0.01490 -0.00920 -3.14030 3.12340 -0.00770 0.01156 -3.12609 -3.14052 0.00501 -3.11325 -0.00109 0.02448 3.13664 3.11395 -0.01059 -0.00035 -3.12489 3.10359 -0.01242 -0.06232 3.10486 0.06560 -3.09253 -0.00395 3.13958 3.13729 -0.00237 0.00303 -3.13967 -3.13820 0.00228 3.10024 0.00126 -0.04317 3.14103 0.05141 -3.09871 -3.13025 0.00282 0.01036 -3.14157 -3.12305 0.00820 -0.00374 3.12888 -0.06373 3.11328 3.08885 -0.01733 -3.12495 0.00515 -3.08747 0.05586 0.01380 -3.12605 0.00029 3.14037 3.14007 -0.00304 -0.01302 3.13308 3.13011 -0.00698 0.01046 -3.13543 0.00068 -3.13985 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 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0.00008 -0.00010 0.00000 -0.00008 0.00002 -0.00007 -0.00046 0.00005 -0.00034 0.00011 -0.00019 -0.00007 -0.00037 -0.00005 -0.00035 -0.00002 -0.00032 0.00052 0.00029 0.00053 0.00030 0.00054 0.00031 0.00035 0.00012 -0.00034 -0.00035 0.00018 0.00015 0.00019 0.00016 -0.00005 -0.00006 -0.00002 -0.00003 0.00008 -0.00003 0.00006 -0.00005 0.00003 0.00004 0.00004 0.00005 0.00002 -0.00000 0.00001 -0.00001 -0.00006 -0.00009 -0.00004 -0.00007 -0.00010 -0.00002 -0.00007 0.00001 -0.00000 0.00011 -0.00002 0.00009 0.00014 0.00006 -0.00010 -0.00007 -0.00008 -0.00004 0.00015 -0.00007 0.00012 -0.00010 -0.00030 0.00000 -0.00033 -0.00002 0.00030 0.00034 0.00002 0.00006 0.00001 -0.00003 -0.00003 -0.00007 -0.00001 0.00003 -0.00030 -0.00009 -0.00025 -0.00005 0.00011 0.00006 0.00019 0.00020 -0.00004 -0.00004 0.00010 0.00011 0.00010 0.00011 -0.00009 -0.00006 -0.00010 -0.00008 0.00001 -0.00001 -0.00010 0.00011 3.63658 3.56717 3.67675 3.86933 4.01940 3.13649 2.31613 2.51216 2.83050 2.63025 2.52751 2.64809 2.04756 2.64822 2.04854 2.62936 2.04753 2.82542 2.52785 2.52440 2.31129 2.62442 2.63357 2.04537 2.54317 2.04699 2.55632 2.79362 2.50796 2.55475 2.51107 2.54282 2.62584 2.04692 2.63202 2.04560 2.54098 2.04940 2.54232 2.04933 2.75064 1.38373 1.91596 1.51439 1.60751 1.40114 1.55280 1.49075 1.73504 1.63146 1.69350 1.35484 1.61523 2.14964 2.17688 1.95637 2.07408 2.26247 1.93077 2.08904 2.06090 2.09558 2.12667 2.10751 2.08823 2.08740 2.05875 2.12859 2.09584 2.25858 2.09157 1.93272 1.95664 2.18565 2.14076 2.07628 2.07083 2.05359 2.15848 2.04592 2.11034 2.12692 2.09319 2.15195 2.03804 2.15469 2.05010 2.07763 2.00741 2.17055 2.10519 2.00348 2.09214 2.18751 2.00540 2.21989 2.05726 2.10448 2.05300 2.12570 2.04682 2.10946 2.12690 2.13602 2.11697 2.03018 2.03411 2.03870 2.14036 2.11473 2.02810 3.29969 3.12190 3.32004 3.33212 0.54162 0.11451 3.07766 1.75786 -1.57425 -0.50410 -0.07842 -3.08032 -1.72474 1.59001 -0.10762 3.05834 -3.08836 0.07760 -1.60938 1.55658 1.47748 -1.63975 1.64393 -1.63938 -1.55770 1.44218 1.68857 -1.49530 -1.67171 1.42760 3.11870 -0.06518 0.06272 -3.12116 2.00806 -1.17306 -1.50021 1.60185 -2.89554 0.20653 0.06970 -3.11142 3.06517 -0.10133 0.03259 3.12725 -3.08364 0.01103 3.08729 -0.04549 -0.00374 -3.13651 0.08238 -3.08515 -3.10082 0.01484 -0.00917 -3.14026 3.12344 -0.00765 0.01159 -3.12609 -3.14050 0.00501 -3.11331 -0.00118 0.02444 3.13657 3.11385 -0.01061 -0.00042 -3.12488 3.10359 -0.01231 -0.06234 3.10494 0.06574 -3.09247 -0.00406 3.13951 3.13721 -0.00241 0.00319 -3.13974 -3.13808 0.00218 3.09994 0.00126 -0.04350 3.14101 0.05171 -3.09837 -3.13023 0.00287 0.01037 3.14158 -3.12308 0.00813 -0.00375 3.12891 -0.06402 3.11319 3.08860 -0.01737 -3.12484 0.00521 -3.08728 0.05606 0.01376 -3.12609 0.00040 3.14048 3.14017 -0.00293 -0.01310 3.13301 3.13001 -0.00705 0.01046 -3.13545 0.00058 -3.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.001795 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.436575e-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 R40 1 1 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 4 11 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 1.9245 1.8876 1.9457 2.0475 2.1269 1.6598 1.2257 1.3293 1.4979 1.3919 1.3375 1.4013 1.0835 1.4014 1.084 1.3914 1.0835 1.4951 1.3377 1.3359 1.2231 1.3888 1.3936 1.0824 1.3458 1.0832 1.3528 1.4783 1.3272 1.3519 1.3288 1.3456 1.3895 1.0832 1.3928 1.0825 1.3446 1.0845 1.3453 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 4 4 11 11 11 11 13 13 19 19 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 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 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 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 11 13 19 22 35 13 19 22 35 22 35 22 35 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 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 34 157.6026 79.28 109.7686 86.7739 92.096 80.2794 88.9804 85.4169 99.4072 93.472 97.0273 77.6292 92.5492 123.1684 124.7222 112.0927 118.8375 129.6292 110.6254 119.6931 118.0811 120.0677 121.8492 120.7512 119.6476 119.5985 117.9574 121.9585 120.0837 129.4064 119.8383 110.7375 112.1055 125.2312 122.6558 118.9646 118.6511 117.6616 123.6715 117.2226 120.9141 121.8633 119.9317 123.2983 116.7699 123.4577 117.4603 119.0392 115.017 124.3636 120.6176 114.7912 119.8706 125.3352 114.9011 127.1902 117.8725 120.5776 117.6273 121.795 117.2742 120.8634 121.8624 122.3855 121.2933 116.3207 116.5453 116.8089 122.6334 121.1648 116.2017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 A73 A74 13 22 13 1 1 1 19 35 19 4 4 4 -1 -1 -2 189.0486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8699 190.2232 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 13 19 22 35 4 13 19 22 35 4 4 11 11 22 22 35 35 5 5 9 9 4 4 11 11 22 22 35 35 4 4 11 11 13 13 19 19 2 5 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 9 12 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 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 10 10 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 4 4 4 4 4 11 11 11 11 11 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 4 4 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 11 11 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 3 3 3 3 3 10 10 10 10 10 5 9 5 9 5 9 5 9 18 20 18 20 18 20 18 20 18 20 18 20 21 23 21 23 21 23 21 23 1 1 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 1 1 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 30.9876 6.5429 176.3198 100.6951 -90.2147 -28.8492 -4.4863 -176.4795 -98.8089 91.1052 -6.1536 175.2364 -176.9483 4.4417 -92.2046 89.1854 84.6583 -93.9517 94.1939 -93.9035 -89.2526 82.6499 96.7418 -85.6638 -95.7776 81.8168 178.691 -3.7145 3.5944 -178.8111 115.0234 -67.2283 -85.9863 91.762 -165.9333 11.815 3.9739 -178.2778 175.6407 -5.7855 1.857 179.17 -176.6905 0.6224 176.8918 -2.6027 -0.213 -179.7075 4.7151 -176.7643 -177.6671 0.8535 -0.5274 -179.9261 178.9576 -0.4411 0.6626 -179.1117 -179.9384 0.2873 -178.3762 -0.0624 1.4025 179.7163 178.4161 -0.607 -0.02 -179.0431 177.8224 -0.7118 -3.5706 177.8951 3.7588 -177.189 -0.2265 179.8846 179.7533 -0.1356 0.1737 -179.8898 -179.8059 0.1306 177.6306 0.0721 -2.4735 179.968 2.9453 -177.5432 -179.3502 0.1613 0.5936 180.0015 -178.9378 0.4701 -0.2142 179.2714 -3.6513 178.3777 176.978 -0.9929 -179.0463 0.2948 -176.8989 3.2008 0.7907 -179.1096 0.0168 179.9297 179.913 -0.1741 -0.7459 179.5122 179.3421 -0.3998 0.5991 -179.647 0.039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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. 0.10000e-02 0.10000e-05 F 1 349 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 35 35 35 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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=1/0/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:35MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHO1/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.031545 0.000000 2.832935 1.237620 0.000000 1.979950 2.255686 1.310579 0.000000 2.833802 2.406876 1.503189 2.347628 0.000000 4.148873 3.042712 2.612379 3.685692 1.392694 0.000000 4.656500 4.423829 3.842478 4.722470 2.396692 1.400388 0.000000 4.140736 5.130038 4.257899 4.793034 2.770760 2.432491 1.400558 0.000000 2.821906 4.724492 3.634804 3.822018 2.357122 2.769192 2.395654 1.392334 0.000000 2.809169 5.840311 4.646218 4.432876 3.634143 4.255597 3.840155 2.609933 1.501980 0.000000 1.948809 5.671616 4.434199 3.859817 3.824152 4.795024 4.725122 3.688445 2.350676 1.314900 0.000000 4.002774 7.012095 5.840264 5.667904 4.725666 5.131583 4.427082 3.046097 2.408943 1.235729 2.253083 0.000000 1.934351 3.506695 2.347985 2.499658 1.339023 2.364371 2.722444 2.365440 1.339635 2.347941 2.501952 3.507431 0.000000 4.983423 2.853992 2.887936 4.140462 2.150895 1.083586 2.175051 3.423612 3.852441 5.335529 5.822570 6.210815 3.343482 0.000000 5.740713 5.156963 4.751490 5.729137 3.383059 2.154761 1.084274 2.154568 3.382006 4.748964 5.731844 5.160803 3.806716 2.507973 0.000000 4.970780 6.209142 5.337638 5.820270 3.853945 3.423876 2.175696 1.083539 2.150735 2.885137 4.142777 2.858315 3.344466 4.336262 2.508416 0.000000 4.315064 7.507994 6.590767 5.314489 7.077853 8.433747 8.934869 8.232243 6.844053 6.083925 4.777575 6.825164 6.229958 9.188939 10.014681 8.856462 0.000000 3.014649 6.314590 5.338816 4.108031 5.753620 7.098332 7.605381 6.946877 5.571327 4.941138 3.659950 5.800549 4.910682 7.863225 8.683197 7.617540 1.389036 0.000000 2.060779 5.519744 4.479742 3.265208 4.830552 6.177018 6.685108 6.050642 4.673116 4.138857 2.864889 5.094827 3.971322 6.959795 7.767711 6.758373 2.371945 1.344972 0.000000 2.951102 6.105265 5.128125 3.946377 5.501548 6.807802 7.293676 6.645299 5.306271 4.710565 3.495918 5.562886 4.674883 7.570890 8.355632 7.308482 2.694113 2.319269 1.352317 0.000000 2.997049 5.668265 4.724386 3.770787 4.974471 6.159556 6.614206 6.042153 4.834208 4.437460 3.488688 5.293043 4.246871 6.893970 7.624263 6.705895 4.176008 3.643174 2.395693 1.483337 0.000000 2.169408 4.623939 3.609642 2.875802 3.678745 4.820409 5.281573 4.793863 3.646217 3.553373 2.838284 4.545966 2.994938 5.574881 6.290574 5.533674 4.863318 3.972254 2.628842 2.389797 1.350129 0.000000 3.175041 4.635427 3.780647 3.468975 3.659369 4.513539 4.909939 4.577351 3.737102 3.939549 3.638608 4.818561 3.239128 5.182787 5.802922 5.281619 6.191144 5.314489 3.972357 3.630829 2.304420 1.344623 0.000000 4.463610 5.707956 5.007052 4.686770 4.966615 5.693572 6.030011 5.711630 4.988655 5.063563 4.765113 5.767807 4.612123 6.269626 6.820683 6.298968 6.853999 6.195339 4.865365 4.166034 2.683882 2.379565 1.390052 0.000000 4.872825 6.582307 5.852439 5.255444 5.987063 6.876144 7.239891 6.797188 5.900979 5.690720 5.132833 6.348251 5.491844 7.485504 8.089060 7.355835 6.293637 5.905316 4.669315 3.647244 2.274605 2.717113 2.373959 1.392839 0.000000 4.304489 6.586796 5.758065 4.899426 6.015102 7.096777 7.512869 6.961815 5.861903 5.449096 4.619439 6.161473 5.369351 7.776338 8.461032 7.555546 5.002853 4.746714 3.613021 2.433384 1.332446 2.385808 2.749688 2.399739 1.344574 0.000000 4.239341 7.288515 6.376914 5.154080 6.824386 8.135747 8.614427 7.925751 6.581375 5.857318 4.620810 6.585231 5.998725 8.884261 9.673127 8.538655 2.403362 2.754272 2.376131 1.330575 2.439363 3.611034 4.737731 4.997851 4.149570 2.806551 0.000000 4.760393 7.897317 6.995766 5.711804 7.495343 8.846133 9.337605 8.619814 7.235746 6.437181 5.136947 7.134322 6.645998 9.599583 10.414287 9.224624 1.393393 2.373402 2.704017 2.276901 3.653472 4.665297 5.896416 6.289114 5.491780 4.150254 1.345266 0.000000 5.172155 8.259704 7.382370 6.122758 7.890057 9.235650 9.734257 9.025899 7.650956 6.866070 5.589115 7.552663 7.057286 9.977625 10.806435 9.628571 1.082509 2.157922 3.356327 3.776584 5.258471 5.914076 7.249342 7.935624 7.365391 6.063964 3.383604 2.168414 0.000000 3.042259 6.158919 5.203234 4.076661 5.571447 6.869425 7.371918 6.753432 5.431514 4.897745 3.730099 5.767091 4.775629 7.617125 8.427590 7.429106 2.184596 1.083908 2.064579 3.280416 4.460152 4.519339 5.821218 6.854439 6.733038 5.658552 3.835900 3.387756 2.549511 0.000000 3.254627 4.096413 3.281330 3.344554 2.888018 3.539532 3.919113 3.752300 3.139138 3.718944 3.728896 4.616838 2.678124 4.196576 4.770933 4.514215 6.872676 5.845953 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2.082224 1.083175 2.165666 3.378120 3.834058 5.667610 6.740548 7.882482 6.171716 0.000000 5.284187 6.000088 5.436648 5.305337 5.318221 5.827274 6.094057 5.891838 5.388870 5.596175 5.471779 6.208599 5.107972 6.311002 6.758065 6.418308 7.929691 7.242067 5.902641 5.243671 3.767008 3.357365 2.155417 1.082485 2.168744 3.380606 6.065113 7.364404 9.010341 7.865167 2.515565 0.000000 5.906021 7.492301 6.841177 6.233613 6.986289 7.815479 8.121580 7.661342 6.821249 6.532941 5.991027 7.049858 6.491273 8.402439 8.921680 8.146345 7.055826 6.807394 5.620649 4.496562 3.243782 3.797295 3.375821 2.164534 1.084496 2.068167 4.775592 6.113596 8.106097 7.691010 4.305598 2.527558 0.000000 5.822476 8.893844 8.060411 6.747500 8.575898 9.920030 10.376142 9.612919 8.230857 7.330180 6.031942 7.866694 7.703961 10.682567 11.448757 10.168654 2.163902 3.374455 3.782574 3.244161 4.503423 5.619203 6.798716 7.050082 6.112185 4.775197 2.067449 1.084457 2.526224 4.316958 7.696124 8.101019 6.579538 0.000000 1.659806 4.346171 3.319572 2.586947 3.393487 4.594003 5.105475 4.656123 3.472478 3.463236 2.709655 4.511999 2.707558 5.354684 6.137004 5.447536 4.295939 2.914209 2.692528 3.963094 4.432770 3.769696 4.767264 6.070481 6.445802 5.760940 5.061027 5.170898 4.871005 2.362464 4.724980 6.921253 7.517263 6.228563 0.000000 C15H9MnN5O5(1+,3) 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 0 385.12904899999995 AuxInfo=1/0/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:35MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHO1/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3189079 0.1723533 0.1628424 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= 489 489 490 490 490 MxSgAt= 35 MxSgA2= 35. 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= 10731 NPrTT= 61218 LenC2= 9305 LenP2D= 31174. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 464 RedAO= T EigKep= 1.27D-04 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 491 491 491 491 491 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1330.71602228138 -1329.15041508246 1.565607198912 -1330.14777341858 -0.997358336119 -1330.72966566457 -0.581892245989 -1330.79081380778 -0.061148143210 -1330.79668177190 -0.005867964114 -1330.79848808908 -0.001806317189 -1330.79986749893 -0.001379409850 -1330.80092976480 -0.001062265866 -1330.80158118993 -0.000651425133 -1330.80175117551 -0.000169985577 -1330.80177603647 -0.000024860958 -1330.80178110507 -0.000005068598 -1330.80178327773 -0.000002172665 -1330.80178451438 -0.000001236646 -1330.80178501264 -0.000000498261 -1330.80178537196 -0.000000359322 -1330.80178563937 -0.000000267415 -1330.80178590951 -0.000000270135 -1330.80178628658 -0.000000377072 -1330.80178683615 -0.000000549574 -1330.80178818597 -0.000001349813 -1330.80179011884 -0.000001932872 -1330.80179126114 -0.000001142304 -1330.80179134381 -0.000000082666 -1330.80179155031 -0.000000206504 -1330.80179161873 -0.000000068411 -1330.80179162217 -0.000000003442 -1330.80179162328 -0.000000001110 -1330.80179162336 -0.000000000085 -1330.80179162341 -0.000000000045 -1330.80179162 31 2.6867 1.273391987626e+03 -8.240257706582e+03 3.050868497626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=11699607174. IVT= 761454 IEndB= 761454 NGot= 13421772800 MDV= 1782809067 LenX= 1782809067 LenY= 1782564537 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= 107880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.6867 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 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 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 0.00002 -0.00176 0.00183 0.00885 0.00083 -0.00190 0.00210 -0.00163 0.00058 0.00121 0.01031 -0.00102 -0.04728 -0.00011 -0.00033 -0.00031 -0.00217 0.00134 -0.01048 0.00186 -0.00025 -0.01006 0.00126 -0.00009 0.00036 -0.00020 -0.00166 0.00240 0.00043 -0.00108 -0.00040 0.00010 -0.00019 -0.00057 -0.07749 0.00974 0.53486 1.02883 -2.68253 0.46617 -1.07066 1.17805 -0.91461 0.32331 0.68140 -3.12582 0.31012 -7.63834 -0.25439 -0.73291 -0.69822 -1.21964 0.75410 -1.69308 1.04760 -0.13807 -1.62530 0.70698 -0.05222 0.20368 -0.03268 -0.26757 1.34633 0.95840 -2.41905 -0.90161 0.22139 -0.43478 -1.26802 23.48639 0.00348 0.19085 0.36711 -0.95719 0.16634 -0.38204 0.42036 -0.32636 0.11536 0.24314 -1.11537 0.11066 -2.72555 -0.09077 -0.26152 -0.24914 -0.43520 0.26908 -0.60413 0.37381 -0.04927 -0.57995 0.25227 -0.01863 0.07268 -0.01166 -0.09548 0.48040 0.34198 -0.86318 -0.32172 0.07900 -0.15514 -0.45246 8.38053 0.00325 0.17841 0.34318 -0.89480 0.15550 -0.35714 0.39295 -0.30508 0.10784 0.22729 -1.04266 0.10344 -2.54788 -0.08485 -0.24447 -0.23290 -0.40683 0.25154 -0.56475 0.34944 -0.04605 -0.54214 0.23582 -0.01742 0.06794 -0.01090 -0.08925 0.44909 0.31969 -0.80691 -0.30075 0.07385 -0.14503 -0.42296 7.83422 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 0.370710 -0.140749 0.007361 0.006918 0.010489 0.005471 -0.000915 0.004623 0.007769 -0.001882 0.068431 -0.141533 0.005236 0.004386 0.004036 0.003036 0.005780 0.000900 0.033680 0.014564 0.001881 -0.020305 -0.011922 -0.004077 -0.003495 -0.007272 0.004221 -0.000992 0.002680 -0.004067 -0.005765 -0.002317 -0.000949 0.004091 2.361984 -0.382783 0.095556 -0.013781 0.008072 -0.004921 -0.005843 0.010467 -0.005945 -0.005423 -0.017279 0.118815 0.104895 -0.019524 -0.002208 -0.001541 -0.002408 0.003230 0.000372 -0.013328 -0.018867 0.008053 0.039839 0.020279 0.006974 0.003048 0.005036 -0.003219 -0.011152 -0.000709 0.012663 0.015931 0.004478 0.002501 -0.002598 0.593433 0.012073 0.045193 0.006420 -0.014990 -0.005568 0.000373 -0.009553 0.001322 -0.002346 0.019161 -0.187247 0.036638 0.014289 -0.002177 -0.002495 -0.000628 -0.009010 -0.001272 -0.020352 0.004302 -0.009934 -0.019533 -0.008357 -0.002897 0.000447 0.002236 -0.001002 0.012144 -0.001971 -0.008596 -0.010166 -0.002161 -0.001552 -0.001492 -2.955418 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 -0.070561 0.006423 0.006749 -0.055211 0.007545 0.003431 -0.004050 0.002724 0.003767 0.001141 -0.007088 -0.012682 -0.010873 0.001324 0.001105 0.000571 0.006058 0.017752 0.026481 -0.007587 -0.018366 -0.005207 0.002991 0.000466 -0.003336 -0.000478 0.013031 0.000328 0.002600 0.015716 0.011078 0.000239 -0.001959 0.000194 0.033311 0.049131 -0.022314 -0.021382 0.111002 -0.008809 -0.001206 0.000791 0.002748 0.011637 0.019493 -0.056463 -0.030122 -0.006561 -0.002015 0.000980 0.003522 0.000020 0.000212 0.013734 -0.002865 -0.001963 -0.000245 0.000408 0.000073 -0.000199 0.001336 -0.001425 0.001261 0.000094 0.001756 0.000592 0.000035 -0.000209 -0.000405 -0.139322 -0.090018 0.002360 -0.007647 0.143410 -0.002398 -0.000589 0.001435 -0.000199 0.005006 0.001308 -0.096146 0.006682 -0.006740 -0.000315 0.000257 0.000345 0.000963 -0.001685 -0.000138 -0.000765 0.002443 0.005693 0.001502 0.000814 0.000392 0.000066 0.001274 -0.003613 0.000058 0.001888 0.001549 0.000579 0.000474 -0.000137 0.489150 0.0759 0.9766 0.201 -0.1731 -0.1856 0.9673 0.982 -0.1082 0.155 -0.4068 0.0206 0.3862 -53.673 2.712 50.961 -19.152 0.968 18.184 -17.903 0.904 16.999 1 Mn 55 0.9927 -0.0278 0.1177 -0.1186 -0.0331 0.9924 0.0237 0.9991 0.0361 -0.1436 0.0478 0.0958 10.389 -3.457 -6.932 3.707 -1.234 -2.473 3.465 -1.153 -2.312 2 O 17 0.1028 0.9101 0.4014 0.7124 -0.349 0.6088 0.6942 0.2234 -0.6842 -0.0164 -0.0142 0.0306 -2.2 -1.908 4.107 -0.785 -0.681 1.466 -0.734 -0.636 1.37 3 C 13 -0.4815 -0.5588 0.6752 0.8122 -0.5741 0.1041 0.3295 0.5985 0.7302 -0.2128 0.0602 0.1526 15.399 -4.354 -11.045 5.495 -1.554 -3.941 5.137 -1.452 -3.684 4 O 17 0.4795 -0.347 0.806 -0.142 0.8757 0.4615 0.866 0.3358 -0.3707 -0.0098 -0.0074 0.0172 -1.312 -0.994 2.306 -0.468 -0.355 0.823 -0.438 -0.332 0.769 5 C 13 -0.2658 0.9634 0.0344 0.2059 0.0219 0.9783 0.9418 0.2671 -0.2042 -0.0068 1.0E-4 0.0067 -0.914 0.014 0.9 -0.326 0.005 0.321 -0.305 0.005 0.3 6 C 13 -0.1317 -0.0962 0.9866 0.9449 0.2887 0.1543 -0.2997 0.9526 0.0529 -0.0098 -0.002 0.0118 -1.315 -0.271 1.586 -0.469 -0.097 0.566 -0.439 -0.091 0.529 7 C 13 -0.258 0.9596 0.1121 -0.4099 -0.2138 0.8867 0.8749 0.1828 0.4485 -0.0067 1.0E-4 0.0066 -0.899 0.013 0.886 -0.321 0.005 0.316 -0.3 0.004 0.295 8 C 13 -0.4069 -0.4412 0.7999 -0.4463 0.86 0.2473 0.797 0.2564 0.5468 -0.011 -0.0059 0.017 -1.48 -0.797 2.276 -0.528 -0.284 0.812 -0.494 -0.266 0.759 9 C 13 -0.0869 0.9962 0.0107 0.8544 0.08 -0.5134 0.5122 0.0355 0.8581 -0.0174 -0.0135 0.0309 -2.33 -1.81 4.14 -0.831 -0.646 1.477 -0.777 -0.604 1.381 10 C 13 0.1879 0.2676 0.945 0.9743 -0.1724 -0.1449 0.1241 0.948 -0.2931 -0.2257 0.0781 0.1476 16.331 -5.65 -10.681 5.827 -2.016 -3.811 5.448 -1.885 -3.563 11 O 17 0.9861 0.0454 0.1601 -0.1529 -0.1316 0.9794 -0.0655 0.9903 0.1229 -0.147 0.0404 0.1066 10.637 -2.926 -7.711 3.796 -1.044 -2.751 3.548 -0.976 -2.572 12 O 17 0.3659 0.9058 0.2137 0.8197 -0.4225 0.3867 -0.4406 -0.0337 0.8971 -0.0255 0.0077 0.0178 -0.984 0.299 0.685 -0.351 0.107 0.244 -0.328 0.1 0.229 13 N 14 0.2978 -0.1802 0.9375 -0.1212 0.9669 0.2244 0.9469 0.1805 -0.2661 -0.0028 -0.0024 0.0052 -1.471 -1.306 2.777 -0.525 -0.466 0.991 -0.491 -0.436 0.926 14 H 1 -0.1279 -0.1009 0.9866 -0.1993 0.9771 0.0741 0.9716 0.1872 0.1451 -0.0026 -0.0017 0.0044 -1.413 -0.932 2.345 -0.504 -0.333 0.837 -0.471 -0.311 0.782 15 H 1 -0.5192 0.0054 0.8546 -0.0715 0.9962 -0.0498 0.8516 0.087 0.5169 -0.0028 -0.0025 0.0052 -1.476 -1.316 2.792 -0.527 -0.47 0.996 -0.492 -0.439 0.931 16 H 1 0.0378 -0.0962 0.9946 -0.6309 0.7696 0.0985 0.7749 0.6312 0.0316 -0.0091 -0.0016 0.0107 -1.222 -0.216 1.438 -0.436 -0.077 0.513 -0.407 -0.072 0.48 17 C 13 -0.6976 0.7115 0.0844 0.0966 -0.0234 0.9951 0.71 0.7023 -0.0524 -0.0172 -0.0012 0.0184 -2.312 -0.163 2.475 -0.825 -0.058 0.883 -0.771 -0.054 0.826 18 C 13 -0.4136 0.6721 0.6143 0.1181 -0.6294 0.7681 0.9028 0.3902 0.1809 -0.0298 -0.0181 0.0479 -1.147 -0.699 1.847 -0.409 -0.249 0.659 -0.383 -0.233 0.616 19 N 14 0.215 0.9751 0.0547 0.1918 -0.0971 0.9766 0.9576 -0.1994 -0.2079 -0.0206 0.0038 0.0168 -2.762 0.512 2.25 -0.986 0.183 0.803 -0.921 0.171 0.75 20 C 13 0.762 0.6472 -0.0229 0.0771 -0.0556 0.9955 -0.643 0.7603 0.0922 -0.0137 -0.0102 0.0239 -1.833 -1.372 3.205 -0.654 -0.489 1.143 -0.611 -0.458 1.069 21 C 13 0.9469 0.1096 -0.3022 0.31 -0.0633 0.9486 -0.0849 0.992 0.0939 -0.0208 -0.02 0.0408 -0.803 -0.771 1.574 -0.287 -0.275 0.562 -0.268 -0.257 0.525 22 N 14 0.9936 -0.0882 -0.0707 0.0657 -0.059 0.9961 0.092 0.9944 0.0528 -0.0122 -0.0084 0.0206 -1.639 -1.13 2.769 -0.585 -0.403 0.988 -0.547 -0.377 0.924 23 C 13 0.9986 -0.0396 -0.0338 0.0304 -0.083 0.9961 0.0422 0.9958 0.0817 -0.0041 -0.003 0.0071 -0.55 -0.398 0.947 -0.196 -0.142 0.338 -0.183 -0.133 0.316 24 C 13 0.9221 0.3869 0.0059 0.0363 -0.1016 0.9942 -0.3853 0.9165 0.1078 -0.0049 4.0E-4 0.0045 -0.657 0.054 0.603 -0.234 0.019 0.215 -0.219 0.018 0.201 25 C 13 0.9899 0.0385 -0.1365 0.1366 -2.0E-4 0.9906 -0.0381 0.9993 0.0054 -0.0075 0.0024 0.0051 -0.288 0.093 0.195 -0.103 0.033 0.07 -0.096 0.031 0.065 26 N 14 -0.5971 0.788 -0.1504 -0.0708 0.1349 0.9883 0.7991 0.6007 -0.0248 -0.0133 -7.0E-4 0.0141 -0.514 -0.028 0.542 -0.184 -0.01 0.194 -0.172 -0.009 0.181 27 N 14 -0.048 0.9872 0.152 0.9951 0.0605 -0.0784 0.0866 -0.1475 0.9853 -0.0117 -0.0011 0.0128 -1.573 -0.144 1.717 -0.561 -0.051 0.613 -0.525 -0.048 0.573 28 C 13 -0.4754 0.8789 -0.0403 -0.0351 0.0268 0.999 0.8791 0.4763 0.0181 -0.0021 -0.002 0.0041 -1.13 -1.052 2.183 -0.403 -0.376 0.779 -0.377 -0.351 0.728 29 H 1 0.856 -0.505 -0.1108 0.0535 -0.1266 0.9905 0.5142 0.8538 0.0814 -0.0136 -0.0087 0.0223 -7.237 -4.665 11.902 -2.582 -1.664 4.247 -2.414 -1.556 3.97 30 H 1 0.8771 -0.3853 0.2866 -0.2845 0.0638 0.9566 0.3869 0.9206 0.0537 -0.0104 -0.0102 0.0207 -5.569 -5.463 11.032 -1.987 -1.949 3.937 -1.858 -1.822 3.68 31 H 1 0.9923 -0.0246 -0.1211 0.1184 -0.0898 0.9889 0.0352 0.9957 0.0862 -0.0023 -0.0022 0.0045 -1.242 -1.179 2.421 -0.443 -0.421 0.864 -0.414 -0.393 0.807 32 H 1 0.9104 0.4133 -0.018 0.059 -0.0866 0.9945 -0.4095 0.9065 0.1032 -0.0018 -0.0016 0.0034 -0.979 -0.857 1.835 -0.349 -0.306 0.655 -0.327 -0.286 0.612 33 H 1 -0.0219 0.9934 0.1127 0.0756 -0.1107 0.991 0.9969 0.0302 -0.0727 -0.0026 -0.0015 0.0041 -1.397 -0.805 2.201 -0.498 -0.287 0.786 -0.466 -0.268 0.734 34 H 1 3.76981554e-01 1.28408937e+00 3.87347585e-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 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 0.003398273 0.006163824 0.000550959 0.008828490 -0.002561499 -0.008672852 -0.019554470 0.003927535 0.006523733 0.010665340 -0.002702455 -0.009148422 0.000562850 -0.000152403 0.002639153 0.000994867 -0.000285823 -0.000043412 0.000324541 -0.000104204 0.000148752 0.000966012 -0.000236155 0.000233427 0.001104031 -0.000568050 -0.002097941 -0.017468043 0.002420999 -0.012224660 0.009816545 0.000455893 0.011815080 0.006165002 -0.000512063 0.011166668 -0.002766617 0.002604808 -0.000886709 0.000438421 -0.000017470 0.000348384 0.000161213 -0.000036402 0.000059103 0.000452083 -0.000102709 -0.000127153 -0.000719426 0.000264931 0.000107291 -0.001495001 -0.003059462 0.000325992 0.001854748 0.001016280 -0.003113488 0.000745532 0.005091817 -0.000670879 0.004741727 -0.001236747 -0.000201208 -0.000853815 -0.004276684 0.000278893 -0.003912085 0.000447349 0.000245063 0.000411387 -0.001093044 0.000087328 0.000365529 0.000561077 -0.000094259 -0.002588683 -0.002649571 0.000414501 -0.003649288 -0.001510318 0.000488618 0.000625747 0.000242760 -0.000087864 -0.000408944 -0.000045621 0.000027896 0.001445807 -0.000659838 -0.000050848 0.000196739 0.000393500 -0.000123401 -0.000248380 -0.000397449 0.000047405 -0.000034998 -0.000140223 -0.000026087 -0.000142307 -0.000001924 -0.000066339 -0.000422829 -0.001240660 0.002127275 0.019554470 0.004252841 (Enter /ichec/packages/gaussian/09e01/l716.exe) 2.6750 2.6630 2.6641 2.6616 2.6609 2.6542 2.6433 2.6345 2.6217 2.6192 2.6153 2.6163 2.6167 open 1 1 1 -1330.80477553804 -1330.80477745674 -0.000001918695 -1330.80477728121 0.000000175527 -1330.80477743699 -0.000000155777 -1330.80477748992 -0.000000052930 -1330.80477749527 -0.000000005351 -1330.80477749593 -0.000000000661 -1330.80477749639 -0.000000000462 -1330.80477749653 -0.000000000135 -1330.80477749664 -0.000000000114 -1330.80477749671 -0.000000000069 -1330.80477749678 -0.000000000076 -1330.80477749685 -0.000000000069 -1330.80477749697 -0.000000000119 -1330.80477749713 -0.000000000155 -1330.80477749746 -0.000000000334 -1330.80477749755 -0.000000000085 -1330.80477749755 -0.000000000005 -1330.80477749753 0.000000000021 -1330.80477749756 -0.000000000026 -1330.80477750 20 2.6166 1.273484441272e+03 -8.269557609301e+03 3.065612389730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=11699607174. IVT= 761454 IEndB= 761454 NGot= 13421772800 MDV= 1782809067 LenX= 1782809067 LenY= 1782564537 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= 107880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.6166 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O O O V V V V V -0.304616 -0.300751 -0.298413 -0.290995 -0.288114 -0.286281 -0.281028 -0.206727 -0.167413 -0.138127 -0.119493 -0.112390 2.535479 1.407280 2.551548 3.070118 2.563504 1.371570 2.111228 3.360850 5.492835 4.841549 1.700337 2.427851 beta 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O V V V V V V V -0.300075 -0.296567 -0.290703 -0.286366 -0.281798 -0.170400 -0.159615 -0.156047 -0.119538 -0.115783 -0.111638 -0.103068 1.420545 1.881802 2.439868 1.354617 2.042227 4.975578 5.289161 5.024364 5.741828 2.252343 3.107057 1.862816 1.273484441272D+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 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 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 0.00002 -0.00116 0.00202 0.00777 0.00072 -0.00178 0.00205 -0.00142 0.00052 0.00059 0.01241 0.00057 -0.04249 -0.00005 -0.00031 -0.00027 -0.00228 0.00124 -0.01089 0.00163 -0.00044 -0.00932 0.00143 0.00001 0.00029 -0.00006 -0.00135 0.00236 0.00042 -0.00101 -0.00035 0.00011 -0.00016 -0.00051 -0.07112 0.00921 0.35259 1.13574 -2.35458 0.40571 -0.99874 1.14970 -0.79868 0.29166 0.32884 -3.76022 -0.17186 -6.86375 -0.11481 -0.68541 -0.61454 -1.28093 0.69600 -1.75874 0.91642 -0.24757 -1.50584 0.80333 0.00810 0.16084 -0.01033 -0.21844 1.32540 0.93619 -2.26323 -0.79123 0.24541 -0.36567 -1.14186 21.55547 0.00329 0.12581 0.40526 -0.84017 0.14477 -0.35637 0.41024 -0.28499 0.10407 0.11734 -1.34174 -0.06132 -2.44916 -0.04097 -0.24457 -0.21928 -0.45707 0.24835 -0.62756 0.32700 -0.08834 -0.53732 0.28665 0.00289 0.05739 -0.00369 -0.07794 0.47294 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1.44 3 C 13 -0.5511 -0.5883 0.5918 0.754 -0.6549 0.0511 0.3575 0.4743 0.8045 -0.2248 0.0379 0.1868 16.264 -2.746 -13.518 5.803 -0.98 -4.824 5.425 -0.916 -4.509 4 O 17 -0.4668 0.7055 -0.5332 0.084 0.6356 0.7674 0.8803 0.3135 -0.356 -0.0097 -0.0068 0.0165 -1.299 -0.913 2.213 -0.464 -0.326 0.79 -0.433 -0.305 0.738 5 C 13 -0.2653 0.9635 -0.0368 0.1648 0.0829 0.9828 0.95 0.2546 -0.1808 -0.0063 -3.0E-4 0.0066 -0.845 -0.035 0.88 -0.302 -0.013 0.314 -0.282 -0.012 0.294 6 C 13 -0.1604 -0.0308 0.9866 0.9465 0.2787 0.1626 -0.28 0.9599 -0.0155 -0.009 -0.0017 0.0107 -1.213 -0.222 1.435 -0.433 -0.079 0.512 -0.405 -0.074 0.479 7 C 13 -0.2567 0.9641 0.0681 -0.4134 -0.1732 0.8939 0.8736 0.2013 0.443 -0.0064 -3.0E-4 0.0067 -0.857 -0.036 0.892 -0.306 -0.013 0.318 -0.286 -0.012 0.298 8 C 13 -0.3295 -0.5078 0.796 -0.5015 0.8084 0.3081 0.7999 0.2977 0.521 -0.0109 -0.0057 0.0166 -1.464 -0.764 2.229 -0.522 -0.273 0.795 -0.488 -0.255 0.743 9 C 13 -0.1504 0.9885 -0.0177 0.8385 0.118 -0.532 0.5238 0.0949 0.8466 -0.0199 -0.0137 0.0336 -2.67 -1.838 4.508 -0.953 -0.656 1.608 -0.89 -0.613 1.504 10 C 13 0.3064 0.3059 0.9014 0.9458 -0.2053 -0.2518 0.108 0.9297 -0.3522 -0.2021 0.0601 0.142 14.627 -4.351 -10.276 5.219 -1.553 -3.667 4.879 -1.451 -3.428 11 O 17 0.9749 0.0177 0.222 -0.2199 -0.0806 0.9722 -0.0351 0.9966 0.0747 -0.1204 0.018 0.1024 8.713 -1.305 -7.408 3.109 -0.466 -2.643 2.906 -0.435 -2.471 12 O 17 0.2202 0.9594 0.1764 0.6937 -0.2811 0.6631 -0.6857 0.0236 0.7275 -0.0234 0.0075 0.0159 -0.904 0.291 0.613 -0.322 0.104 0.219 -0.301 0.097 0.204 13 N 14 0.2794 -0.2092 0.9371 -0.094 0.9653 0.2436 0.9555 0.1562 -0.2501 -0.0026 -0.0025 0.0051 -1.399 -1.319 2.718 -0.499 -0.47 0.97 -0.467 -0.44 0.907 14 H 1 -0.1589 -0.035 0.9867 -0.1808 0.9835 0.0058 0.9706 0.1774 0.1627 -0.0025 -0.0018 0.0043 -1.352 -0.935 2.287 -0.483 -0.334 0.816 -0.451 -0.312 0.763 15 H 1 -0.5243 0.3922 0.7558 0.1307 0.9141 -0.3837 0.8414 0.1024 0.5306 -0.0027 -0.0025 0.0052 -1.416 -1.348 2.763 -0.505 -0.481 0.986 -0.472 -0.449 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 3-A -1330.8047775 2.616617 0. 2.062168 1.323E-9 2.594E-5 39.532322,10.0835982,-49.6159202,-20.6521908,10.6426781,-4.8483936 C01 [X(C15H9Mn1N5O5)] -0.7128078 1.2804674 -0.5510332 -0.000055218 -0.000007241 0.000016722 0.000046433 -0.000016434 0.000021592 -0.000028004 -0.000001985 0.000012065 0.000079722 -0.000002919 -0.000005522 0.000016819 -0.000010206 0.000047838 0.000011441 -0.000007135 0.000044803 -0.000003470 -0.000009073 0.000046881 -0.000017369 0.000000642 0.000047406 -0.000026073 -0.000003674 0.000004399 0.000033783 -0.000019837 0.000071142 -0.000043632 0.000022565 -0.000035296 -0.000043624 0.000007692 -0.000013295 0.000021608 -0.000003096 0.000018500 0.000018538 -0.000013054 0.000051414 -0.000006656 -0.000007443 0.000062570 -0.000025956 -0.000001378 0.000042485 0.000006235 0.000008165 -0.000048116 0.000001900 -0.000003487 -0.000033980 0.000012855 0.000014602 -0.000023507 0.000004525 0.000004940 -0.000027526 -0.000000322 0.000002738 -0.000020956 0.000013904 -0.000014568 0.000006164 -0.000006159 0.000007011 0.000004379 -0.000007571 -0.000002012 0.000000823 -0.000007146 0.000005008 -0.000012473 -0.000011564 0.000004107 -0.000026483 -0.000004237 0.000004295 -0.000043998 0.000001890 0.000008101 -0.000066957 0.000009751 0.000007237 -0.000055987 0.000013084 0.000002524 -0.000029541 -0.000001079 0.000001731 0.000014041 -0.000008554 0.000000370 0.000015532 -0.000012642 0.000004875 -0.000015240 0.000001243 0.000010382 -0.000063740 0.000015545 0.000006559 -0.000006139 385.12904899999995 AuxInfo=1/0/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:35MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHO1/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N168 CRAIGMI /home/michael/molsimp_comfiles/Mn_32a_35_O5H/Mn_32a_35_O5H.com auto generated ES64L-G09RevE.01 99 C1[X(C15H9MnN5O5)] 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 0 385.12904899999995 AuxInfo=1/0/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:35MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHO1/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Mn_32a_35_O5H/Mn_32a_35_O5H.com auto ge 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 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 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 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 -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 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "Mn_32a_35_O5.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 R40 1 1 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 4 11 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 1.9245 1.8876 1.9457 2.0475 2.1269 1.6598 1.2257 1.3293 1.4979 1.3919 1.3375 1.4013 1.0835 1.4014 1.084 1.3914 1.0835 1.4951 1.3377 1.3359 1.2231 1.3888 1.3936 1.0824 1.3458 1.0832 1.3528 1.4783 1.3272 1.3519 1.3288 1.3456 1.3895 1.0832 1.3928 1.0825 1.3446 1.0845 1.3453 1.0845 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 4 4 4 11 11 11 11 13 13 19 19 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 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 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 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 11 13 19 22 35 13 19 22 35 22 35 22 35 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 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 34 157.6026 79.28 109.7686 86.7739 92.096 80.2794 88.9804 85.4169 99.4072 93.472 97.0273 77.6292 92.5492 123.1684 124.7222 112.0927 118.8375 129.6292 110.6254 119.6931 118.0811 120.0677 121.8492 120.7512 119.6476 119.5985 117.9574 121.9585 120.0837 129.4064 119.8383 110.7375 112.1055 125.2312 122.6558 118.9646 118.6511 117.6616 123.6715 117.2226 120.9141 121.8633 119.9317 123.2983 116.7699 123.4577 117.4603 119.0392 115.017 124.3636 120.6176 114.7912 119.8706 125.3352 114.9011 127.1902 117.8725 120.5776 117.6273 121.795 117.2742 120.8634 121.8624 122.3855 121.2933 116.3207 116.5453 116.8089 122.6334 121.1648 116.2017 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 A72 A73 A74 A75 13 22 13 22 1 1 1 1 19 35 19 35 4 4 4 4 -1 -1 -2 -2 189.0486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8699 190.2232 190.9098 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 13 19 22 35 4 13 19 22 35 4 4 11 11 22 22 35 35 5 5 9 9 4 4 11 11 22 22 35 35 4 4 11 11 13 13 19 19 2 5 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 9 12 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 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 10 10 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 4 4 4 4 4 11 11 11 11 11 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 4 4 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 11 11 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 3 3 3 3 3 10 10 10 10 10 5 9 5 9 5 9 5 9 18 20 18 20 18 20 18 20 18 20 18 20 21 23 21 23 21 23 21 23 1 1 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 1 1 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 30.9876 6.5429 176.3198 100.6951 -90.2147 -28.8492 -4.4863 -176.4795 -98.8089 91.1052 -6.1536 175.2364 -176.9483 4.4417 -92.2046 89.1854 84.6583 -93.9517 94.1939 -93.9035 -89.2526 82.6499 96.7418 -85.6638 -95.7776 81.8168 178.691 -3.7145 3.5944 -178.8111 115.0234 -67.2283 -85.9863 91.762 -165.9333 11.815 3.9739 -178.2778 175.6407 -5.7855 1.857 179.17 -176.6905 0.6224 176.8918 -2.6027 -0.213 -179.7075 4.7151 -176.7643 -177.6671 0.8535 -0.5274 -179.9261 178.9576 -0.4411 0.6626 -179.1117 -179.9384 0.2873 -178.3762 -0.0624 1.4025 179.7163 178.4161 -0.607 -0.02 -179.0431 177.8224 -0.7118 -3.5706 177.8951 3.7588 -177.189 -0.2265 179.8846 179.7533 -0.1356 0.1737 -179.8898 -179.8059 0.1306 177.6306 0.0721 -2.4735 179.968 2.9453 -177.5432 -179.3502 0.1613 0.5936 -179.9985 -178.9378 0.4701 -0.2142 179.2714 -3.6513 178.3777 176.978 -0.9929 -179.0463 0.2948 -176.8989 3.2008 0.7907 -179.1096 0.0168 179.9297 179.913 -0.1741 -0.7459 179.5122 179.3421 -0.3998 0.5991 -179.647 0.039 -179.9004 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|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. 0.00320 0.00386 0.00459 0.00588 0.00621 0.00756 0.00961 0.01113 0.01167 0.01441 0.01605 0.01725 0.01937 0.01943 0.01956 0.02078 0.02281 0.02323 0.02356 0.02515 0.02550 0.02630 0.02776 0.02865 0.03045 0.03140 0.03335 0.04004 0.04044 0.04191 0.04631 0.04862 0.05489 0.05714 0.07338 0.07993 0.08394 0.10246 0.10353 0.10583 0.10848 0.11323 0.11538 0.12169 0.12264 0.12707 0.12893 0.13289 0.13329 0.14394 0.15310 0.17998 0.18477 0.18761 0.18818 0.19119 0.19788 0.19894 0.20231 0.20693 0.20872 0.21304 0.21920 0.22624 0.23042 0.25776 0.27035 0.28429 0.28592 0.30124 0.31669 0.31816 0.35374 0.36728 0.36816 0.36977 0.37097 0.37211 0.37248 0.37363 0.37443 0.37505 0.39441 0.39794 0.40669 0.42628 0.44933 0.45593 0.46437 0.47649 0.48251 0.48814 0.51476 0.51664 0.52114 0.56250 0.56592 0.78522 0.79773 Angle between quadratic step and forces= 70.47 degrees. 1 2 0.00035602 0.00000008 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.63677 3.56707 3.67683 3.86930 4.01930 3.13658 2.31616 2.51205 2.83055 2.63026 2.52751 2.64808 2.04756 2.64823 2.04854 2.62935 2.04753 2.82542 2.52785 2.52447 2.31126 2.62442 2.63357 2.04537 2.54317 2.04699 2.55633 2.79363 2.50797 2.55475 2.51107 2.54281 2.62584 2.04690 2.63203 2.04560 2.54098 2.04940 2.54232 2.04933 2.75068 1.38370 1.91582 1.51449 1.60738 1.40114 1.55300 1.49081 1.73498 1.63139 1.69345 1.35489 1.61529 2.14969 2.17681 1.95639 2.07411 2.26246 1.93078 2.08904 2.06090 2.09558 2.12667 2.10751 2.08824 2.08739 2.05875 2.12858 2.09586 2.25857 2.09157 1.93273 1.95661 2.18570 2.14075 2.07632 2.07085 2.05358 2.15848 2.04592 2.11035 2.12692 2.09320 2.15196 2.03802 2.15474 2.05007 2.07763 2.00743 2.17055 2.10517 2.00348 2.09214 2.18751 2.00540 2.21989 2.05726 2.10448 2.05298 2.12572 2.04682 2.10946 2.12690 2.13603 2.11697 2.03018 2.03410 2.03870 2.14036 2.11473 2.02810 3.29952 3.12187 3.32002 3.33200 0.54084 0.11420 3.07736 1.75746 -1.57454 -0.50351 -0.07830 -3.08015 -1.72454 1.59009 -0.10740 3.05845 -3.08833 0.07752 -1.60927 1.55658 1.47757 -1.63977 1.64399 -1.63893 -1.55775 1.44251 1.68846 -1.49511 -1.67164 1.42797 3.11875 -0.06483 0.06273 -3.12084 2.00754 -1.17335 -1.50074 1.60155 -2.89608 0.20621 0.06936 -3.11153 3.06551 -0.10098 0.03241 3.12711 -3.08383 0.01086 3.08734 -0.04542 -0.00372 -3.13649 0.08229 -3.08512 -3.10088 0.01490 -0.00920 -3.14030 3.12340 -0.00770 0.01156 -3.12609 -3.14052 0.00501 -3.11325 -0.00109 0.02448 3.13664 3.11395 -0.01059 -0.00035 -3.12489 3.10359 -0.01242 -0.06232 3.10486 0.06560 -3.09253 -0.00395 3.13958 3.13729 -0.00237 0.00303 -3.13967 -3.13820 0.00228 3.10024 0.00126 -0.04317 3.14103 0.05141 -3.09871 -3.13025 0.00282 0.01036 -3.14157 -3.12305 0.00820 -0.00374 3.12888 -0.06373 3.11328 3.08885 -0.01733 -3.12495 0.00515 -3.08747 0.05586 0.01380 -3.12605 0.00029 3.14037 3.14007 -0.00304 -0.01302 3.13308 3.13011 -0.00698 0.01046 -3.13543 0.00068 -3.13985 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 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-0.00008 -0.00007 -0.00010 -0.00000 3.63639 3.56728 3.67662 3.86939 4.01933 3.13648 2.31612 2.51223 2.83047 2.63025 2.52753 2.64809 2.04756 2.64822 2.04854 2.62935 2.04753 2.82546 2.52787 2.52428 2.31133 2.62442 2.63357 2.04537 2.54317 2.04699 2.55631 2.79362 2.50796 2.55474 2.51107 2.54283 2.62584 2.04691 2.63203 2.04560 2.54097 2.04940 2.54232 2.04933 2.75067 1.38380 1.91587 1.51439 1.60763 1.40115 1.55281 1.49066 1.73500 1.63155 1.69341 1.35481 1.61523 2.14962 2.17691 1.95636 2.07404 2.26248 1.93077 2.08902 2.06090 2.09559 2.12666 2.10752 2.08823 2.08739 2.05876 2.12858 2.09584 2.25864 2.09154 1.93270 1.95667 2.18557 2.14081 2.07623 2.07079 2.05360 2.15851 2.04592 2.11035 2.12691 2.09319 2.15196 2.03804 2.15468 2.05011 2.07764 2.00739 2.17056 2.10520 2.00346 2.09216 2.18751 2.00546 2.21983 2.05726 2.10447 2.05300 2.12571 2.04682 2.10946 2.12690 2.13602 2.11697 2.03018 2.03411 2.03870 2.14036 2.11472 2.02811 3.29967 3.12202 3.31998 3.33209 0.54202 0.11457 3.07777 1.75800 -1.57410 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Displacement|RMS Displacement| 0.000048 0.000006 0.002204 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.261582e-08 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.989704 0.000000 2.817557 1.225661 0.000000 1.924496 2.247692 1.329320 0.000000 2.840803 2.416039 1.497861 2.347006 0.000000 4.154973 3.084615 2.615412 3.691793 1.391874 0.000000 4.660042 4.461550 3.840441 4.713045 2.395241 1.401302 0.000000 4.145767 5.151887 4.251776 4.768524 2.773152 2.436329 1.401381 0.000000 2.826964 4.723814 3.621619 3.784570 2.358435 2.770335 2.393347 1.391394 0.000000 2.791057 5.806561 4.610571 4.360252 3.620772 4.247426 3.835472 2.610117 1.495146 0.000000 1.887611 5.585583 4.361305 3.739529 3.787548 4.770561 4.715682 3.694440 2.350179 1.335894 0.000000 3.956364 6.986718 5.805803 5.581038 4.724309 5.151029 4.461895 3.084942 2.416852 1.223065 2.245832 0.000000 1.945692 3.495313 2.333218 2.469087 1.337500 2.360202 2.715058 2.361675 1.337681 2.332643 2.471552 3.494938 0.000000 4.989371 2.916196 2.898543 4.161613 2.150011 1.083523 2.177173 3.427546 3.853508 5.326889 5.794153 6.231327 3.339779 0.000000 5.743982 5.205081 4.752074 5.724134 3.381088 2.154449 1.084042 2.153996 3.379254 4.746667 5.726811 5.205733 3.799100 2.509401 0.000000 4.974483 6.232099 5.330908 5.791423 3.856282 3.428231 2.178359 1.083504 2.149734 2.891979 4.162992 2.916266 3.340898 4.341129 2.510427 0.000000 4.302179 7.490224 6.608287 5.316726 7.083596 8.431639 8.909615 8.190883 6.804440 6.007589 4.690299 6.670796 6.220432 9.198184 9.987215 8.800339 0.000000 3.006986 6.289298 5.350004 4.105423 5.758002 7.094918 7.584159 6.915221 5.541810 4.881153 3.583893 5.674564 4.905810 7.867575 8.659889 7.575391 1.388784 0.000000 2.047543 5.496541 4.490318 3.249867 4.839431 6.180879 6.671522 6.024256 4.644222 4.071153 2.760065 4.968420 3.966082 6.972266 7.753619 6.722219 2.367490 1.345786 0.000000 2.928631 6.090793 5.142814 3.928030 5.511464 6.814721 7.277360 6.607978 5.262791 4.616720 3.363866 5.402931 4.660184 7.591232 8.339916 7.257318 2.695461 2.325609 1.352751 0.000000 2.961906 5.645027 4.723256 3.726366 4.976593 6.163912 6.598356 6.004710 4.785732 4.338484 3.346588 5.143615 4.220684 6.912024 7.611188 6.657295 4.171871 3.640648 2.388885 1.478327 0.000000 2.126921 4.566479 3.572960 2.786892 3.667714 4.818412 5.275429 4.780205 3.620114 3.494459 2.728601 4.463485 2.968292 5.578374 6.288443 5.519275 4.852238 3.960760 2.617296 2.385201 1.351917 0.000000 3.129592 4.551274 3.708777 3.356589 3.622565 4.493238 4.896304 4.562545 3.707141 3.890374 3.548872 4.766298 3.193353 5.165360 5.796174 5.273029 6.182847 5.303036 3.961448 3.629348 2.310676 1.345598 0.000000 4.415097 5.647719 4.955054 4.597009 4.933286 5.672108 6.001709 5.669236 4.932174 4.977563 4.649241 5.666827 4.557856 6.258660 6.799320 6.254925 6.848696 6.186226 4.853279 4.161337 2.684541 2.375658 1.389537 0.000000 4.826681 6.553296 5.832334 5.195607 5.968194 6.862714 7.203545 6.734181 5.826807 5.570369 4.987923 6.185495 5.439951 7.490032 8.057121 7.279766 6.296255 5.904224 4.661495 3.644364 2.273927 2.713465 2.375811 1.392808 0.000000 4.262602 6.569560 5.755810 4.857070 6.007787 7.091324 7.479990 6.899866 5.789674 5.322374 4.463704 5.976801 5.326713 7.789857 8.431074 7.477254 5.007535 4.749036 3.607128 2.430612 1.328800 2.381459 2.751608 2.398779 1.344628 0.000000 4.213870 7.279439 6.396029 5.142865 6.832911 8.140721 8.591409 7.877248 6.527907 5.750740 4.488380 6.399440 5.979174 8.905889 9.650368 8.472224 2.402969 2.756305 2.370229 1.327158 2.438296 3.608104 4.741462 5.002518 4.158840 2.816089 0.000000 4.740961 7.887658 7.017757 5.710756 7.504091 8.848969 9.312703 8.571982 7.186483 6.340700 5.024391 6.953613 6.631124 9.617836 10.388282 9.158611 1.393626 2.375216 2.698791 2.276367 3.651637 4.659346 5.896152 6.291466 5.500604 4.159602 1.345340 0.000000 5.161859 8.240289 7.399351 6.129321 7.893941 9.230388 9.706376 8.983971 7.613318 6.797292 5.517709 7.404871 7.049069 9.982717 10.775348 9.571878 1.082363 2.155167 3.351693 3.777787 5.254144 5.901665 7.239271 7.929782 7.368773 6.069577 3.383837 2.169393 0.000000 3.054332 6.134307 5.217395 4.085547 5.582103 6.870837 7.361036 6.739550 5.423841 4.872089 3.698809 5.682850 4.787104 7.621738 8.413442 7.407918 2.180339 1.083222 2.073092 3.289891 4.461798 4.512630 5.812006 6.847082 6.733383 5.662439 3.837675 3.386599 2.539646 0.000000 3.219297 3.973013 3.167711 3.207687 2.832832 3.511467 3.925625 3.779645 3.150696 3.727530 3.690197 4.644986 2.641586 4.158527 4.785223 4.559022 6.862666 5.833050 4.535966 4.467094 3.285220 2.082224 1.083175 2.165666 3.378120 3.834058 5.667610 6.740548 7.882482 6.171716 0.000000 5.284187 6.000088 5.436648 5.305337 5.318221 5.827274 6.094057 5.891838 5.388870 5.596175 5.471779 6.208599 5.107972 6.311002 6.758065 6.418308 7.929691 7.242067 5.902641 5.243671 3.767008 3.357365 2.155417 1.082485 2.168744 3.380606 6.065113 7.364404 9.010341 7.865167 2.515565 0.000000 5.906021 7.492301 6.841177 6.233613 6.986289 7.815479 8.121580 7.661342 6.821249 6.532941 5.991027 7.049858 6.491273 8.402439 8.921680 8.146345 7.055826 6.807394 5.620649 4.496562 3.243782 3.797295 3.375821 2.164534 1.084496 2.068167 4.775592 6.113596 8.106097 7.691010 4.305598 2.527558 0.000000 5.822476 8.893844 8.060411 6.747500 8.575898 9.920030 10.376142 9.612919 8.230857 7.330180 6.031942 7.866694 7.703961 10.682567 11.448757 10.168654 2.163902 3.374455 3.782574 3.244161 4.503423 5.619203 6.798716 7.050082 6.112185 4.775197 2.067449 1.084457 2.526224 4.316958 7.696124 8.101019 6.579538 0.000000 1.659806 4.346171 3.319572 2.586947 3.393487 4.594003 5.105475 4.656123 3.472478 3.463236 2.709655 4.511999 2.707558 5.354684 6.137004 5.447536 4.295939 2.914209 2.692528 3.963094 4.432770 3.769696 4.767264 6.070481 6.445802 5.760940 5.061027 5.170898 4.871005 2.362464 4.724980 6.921253 7.517263 6.228563 0.000000 C15H9MnN5O5(1+,3) 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 0 385.12904899999995 AuxInfo=1/0/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:35MnO1C3OC3C3C3C3C3C3OO1NHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHO1/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3189079 0.1723533 0.1628424 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= 10731 NPrTT= 61218 LenC2= 9305 LenP2D= 31174. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 464 RedAO= T EigKep= 1.27D-04 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 491 491 491 491 491 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -1330.80477749755 -1330.80477750 1 2.6166 1.273484441826e+03 -8.269557609167e+03 3.065612389042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=11699607174. IVT= 761454 IEndB= 761454 NGot= 13421772800 MDV= 1782809067 LenX= 1782809067 LenY= 1782564537 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= 107880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.6166 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 13421771518 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=11698858419. 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= 107880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 1.12D+03 1.18D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 5.15D+02 3.86D+00. 105 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 1.35D+01 4.98D-01. 105 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 2.45D-01 5.97D-02. 105 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 2.21D-03 4.57D-03. 105 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 1.50D-05 2.70D-04. 96 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 6.90D-08 1.71D-05. 48 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 2.42D-10 1.11D-06. 6 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 9.51D-13 5.54D-08. 3 vectors produced by pass 9 Test12= 6.96D-14 1.00D-09 XBig12= 1.25D-14 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 783 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 404.89 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 O O O O O O O V V V V V -0.304616 -0.300751 -0.298413 -0.290995 -0.288114 -0.286281 -0.281028 -0.206727 -0.167413 -0.138127 -0.119493 -0.112390 2.535479 1.407280 2.551548 3.070119 2.563505 1.371570 2.111228 3.360850 5.492834 4.841549 1.700337 2.427851 beta 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O V V V V V V V -0.300075 -0.296567 -0.290703 -0.286366 -0.281798 -0.170400 -0.159615 -0.156047 -0.119538 -0.115783 -0.111638 -0.103068 1.420545 1.881802 2.439868 1.354617 2.042227 4.975578 5.289161 5.024364 5.741829 2.252342 3.107057 1.862816 1.273484441826D+03 490.085 41.662 364.433 -19.322 5.024 360.161 554.995 42.654 454.611 -29.514 7.668 448.841 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 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 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 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-1.25428 -0.05733 -2.28950 -0.03830 -0.22863 -0.20499 -0.42727 0.23216 -0.58665 0.30568 -0.08258 -0.50230 0.26796 0.00270 0.05365 -0.00345 -0.07286 0.44211 0.31228 -0.75493 -0.26393 0.08186 -0.12197 -0.38088 7.19013 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 0.422676 -0.121109 0.010591 -0.022824 0.010620 0.005471 -0.000874 0.004610 0.008010 -0.000864 0.036467 -0.113437 0.009966 0.004424 0.003917 0.002894 0.006021 0.000490 0.035205 0.014672 0.002477 -0.020880 -0.011924 -0.004202 -0.003298 -0.006217 0.004488 -0.000938 0.002710 -0.003329 -0.005344 -0.002326 -0.000999 0.004060 2.267630 -0.354778 0.085901 -0.015613 -0.019480 -0.005949 -0.005423 0.009714 -0.005671 -0.005064 -0.019327 0.106360 0.101757 -0.020962 -0.002293 -0.001563 -0.002464 0.003255 0.000409 -0.012401 -0.018588 0.008465 0.043087 0.021229 0.007155 0.003431 0.004244 -0.002875 -0.010909 -0.000739 0.011903 0.015539 0.004547 0.002592 -0.002575 0.515352 -0.067898 0.035208 0.005022 0.042305 -0.004672 -0.000048 -0.008841 0.001062 -0.002945 0.020191 -0.142827 0.011681 0.010996 -0.002131 -0.002354 -0.000430 -0.009276 -0.000898 -0.022804 0.003917 -0.010943 -0.022207 -0.009305 -0.002953 -0.000133 0.001973 -0.001613 0.011848 -0.001972 -0.008574 -0.010195 -0.002222 -0.001593 -0.001485 -2.782983 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 -0.080627 0.023462 0.006715 -0.059931 0.007375 0.003193 -0.003353 0.002730 0.004439 0.003271 -0.016356 -0.005336 -0.006678 0.001138 0.001036 0.000690 0.005675 0.017079 0.025534 -0.008045 -0.018675 -0.006960 0.003752 0.000368 -0.003218 -0.001055 0.010966 0.000256 0.002540 0.014887 0.011556 0.000382 -0.001894 0.000179 0.075418 0.047946 -0.016911 -0.022330 0.128498 -0.008017 -0.001231 0.001223 0.002785 0.010664 0.020951 -0.075547 -0.030187 -0.005368 -0.001847 0.001076 0.003490 -0.000097 -0.000206 0.012189 -0.002997 -0.001088 0.000262 0.000298 0.000178 -0.000142 0.001337 -0.002528 0.001289 0.000026 0.001610 -0.000183 0.000035 -0.000144 -0.000443 -0.497859 -0.153391 0.001529 -0.006676 0.148264 -0.001518 -0.000100 0.000041 0.000215 0.005568 0.003906 -0.099124 0.005734 -0.005098 -0.000266 0.000201 0.000381 0.000575 -0.002179 -0.000561 0.000413 0.001933 0.002620 -0.000601 0.000313 0.000303 -0.000266 0.001854 -0.002931 0.000016 0.001321 -0.000105 0.000296 0.000354 -0.000103 0.589392 0.0657 0.92 0.3864 -0.1687 -0.3714 0.913 0.9835 -0.1251 0.1308 -0.425 -0.0144 0.4393 -56.07 -1.894 57.963 -20.007 -0.676 20.683 -18.703 -0.632 19.335 1 Mn 55 0.9883 -0.1104 0.105 -0.1036 0.0186 0.9944 0.1118 0.9937 -0.0069 -0.1255 0.037 0.0885 9.083 -2.677 -6.406 3.241 -0.955 -2.286 3.03 -0.893 -2.137 2 O 17 -0.0191 0.9638 0.2658 0.6791 -0.1826 0.711 0.7338 0.1941 -0.6511 -0.0176 -0.0146 0.0322 -2.36 -1.958 4.318 -0.842 -0.699 1.541 -0.787 -0.653 1.44 3 C 13 -0.5511 -0.5883 0.5918 0.754 -0.6549 0.0511 0.3575 0.4743 0.8045 -0.2248 0.0379 0.1868 16.264 -2.746 -13.518 5.803 -0.98 -4.824 5.425 -0.916 -4.509 4 O 17 -0.4668 0.7055 -0.5332 0.084 0.6356 0.7674 0.8803 0.3135 -0.356 -0.0097 -0.0068 0.0165 -1.299 -0.913 2.213 -0.464 -0.326 0.79 -0.433 -0.305 0.738 5 C 13 -0.2653 0.9635 -0.0368 0.1648 0.0829 0.9828 0.95 0.2546 -0.1808 -0.0063 -3.0E-4 0.0066 -0.845 -0.035 0.88 -0.302 -0.013 0.314 -0.282 -0.012 0.294 6 C 13 -0.1604 -0.0308 0.9866 0.9465 0.2787 0.1626 -0.28 0.9599 -0.0155 -0.009 -0.0017 0.0107 -1.213 -0.222 1.435 -0.433 -0.079 0.512 -0.405 -0.074 0.479 7 C 13 -0.2567 0.9641 0.0681 -0.4134 -0.1732 0.8939 0.8736 0.2013 0.443 -0.0064 -3.0E-4 0.0067 -0.857 -0.036 0.892 -0.306 -0.013 0.318 -0.286 -0.012 0.298 8 C 13 -0.3295 -0.5078 0.796 -0.5015 0.8084 0.3081 0.7999 0.2977 0.521 -0.0109 -0.0057 0.0166 -1.464 -0.764 2.229 -0.522 -0.273 0.795 -0.488 -0.255 0.743 9 C 13 -0.1504 0.9885 -0.0177 0.8385 0.118 -0.532 0.5238 0.0949 0.8466 -0.0199 -0.0137 0.0336 -2.67 -1.838 4.508 -0.953 -0.656 1.608 -0.89 -0.613 1.504 10 C 13 0.3064 0.3059 0.9014 0.9458 -0.2053 -0.2518 0.108 0.9297 -0.3522 -0.2021 0.0601 0.142 14.627 -4.351 -10.276 5.219 -1.553 -3.667 4.879 -1.451 -3.428 11 O 17 0.9749 0.0177 0.222 -0.2199 -0.0806 0.9722 -0.0351 0.9966 0.0747 -0.1204 0.018 0.1024 8.713 -1.305 -7.408 3.109 -0.466 -2.643 2.906 -0.435 -2.471 12 O 17 0.2202 0.9594 0.1764 0.6937 -0.2811 0.6631 -0.6857 0.0236 0.7275 -0.0234 0.0075 0.0159 -0.904 0.291 0.613 -0.322 0.104 0.219 -0.301 0.097 0.204 13 N 14 0.2794 -0.2092 0.9371 -0.094 0.9653 0.2436 0.9555 0.1562 -0.2501 -0.0026 -0.0025 0.0051 -1.399 -1.319 2.718 -0.499 -0.47 0.97 -0.467 -0.44 0.907 14 H 1 -0.1589 -0.035 0.9867 -0.1808 0.9835 0.0058 0.9706 0.1774 0.1627 -0.0025 -0.0018 0.0043 -1.352 -0.935 2.287 -0.483 -0.334 0.816 -0.451 -0.312 0.763 15 H 1 -0.5243 0.3922 0.7558 0.1307 0.9141 -0.3837 0.8414 0.1024 0.5306 -0.0027 -0.0025 0.0052 -1.416 -1.348 2.763 -0.505 -0.481 0.986 -0.472 -0.449 0.922 16 H 1 0.0279 -0.0583 0.9979 -0.6177 0.7839 0.063 0.7859 0.6182 0.0141 -0.0093 -0.0012 0.0105 -1.25 -0.157 1.407 -0.446 -0.056 0.502 -0.417 -0.052 0.469 17 C 13 -0.7004 0.7082 0.0882 0.1264 0.0014 0.992 0.7024 0.706 -0.0906 -0.0168 -9.0E-4 0.0177 -2.248 -0.124 2.373 -0.802 -0.044 0.847 -0.75 -0.042 0.791 18 C 13 -0.3658 0.5756 0.7314 -0.192 0.7223 -0.6644 0.9107 0.3835 0.1537 -0.0293 -0.0187 0.048 -1.132 -0.72 1.852 -0.404 -0.257 0.661 -0.377 -0.24 0.618 19 N 14 0.2243 0.9745 0.0111 0.2132 -0.0602 0.9752 0.9509 -0.2163 -0.2213 -0.0204 0.0032 0.0172 -2.742 0.434 2.308 -0.978 0.155 0.824 -0.915 0.145 0.77 20 C 13 0.7433 0.6466 -0.1713 0.1698 0.0653 0.9833 -0.647 0.76 0.0613 -0.0135 -0.011 0.0245 -1.814 -1.476 3.29 -0.647 -0.527 1.174 -0.605 -0.492 1.097 21 C 13 -0.4772 -0.0854 0.8746 0.8723 0.0746 0.4833 -0.1065 0.9935 0.0389 -0.0226 -0.0213 0.0439 -0.872 -0.823 1.695 -0.311 -0.294 0.605 -0.291 -0.274 0.565 22 N 14 0.9867 -0.1122 -0.1173 0.1186 0.005 0.9929 0.1108 0.9937 -0.0182 -0.0124 -0.0093 0.0217 -1.662 -1.244 2.906 -0.593 -0.444 1.037 -0.554 -0.415 0.969 23 C 13 0.991 -0.0285 -0.1305 0.1295 -0.0354 0.991 0.0328 0.999 0.0314 -0.0042 -0.0029 0.0072 -0.568 -0.395 0.963 -0.203 -0.141 0.344 -0.19 -0.132 0.321 24 C 13 0.9281 0.3722 0.0042 0.0215 -0.065 0.9977 -0.3716 0.9259 0.0683 -0.0046 -2.0E-4 0.0047 -0.616 -0.021 0.637 -0.22 -0.007 0.227 -0.205 -0.007 0.212 25 C 13 0.984 0.0927 -0.152 0.1328 0.1864 0.9735 -0.1185 0.9781 -0.1711 -0.0065 0.0021 0.0044 -0.252 0.081 0.17 -0.09 0.029 0.061 -0.084 0.027 0.057 26 N 14 -0.5688 0.7712 -0.2857 -0.1097 0.2732 0.9557 0.8151 0.575 -0.0708 -0.0116 -8.0E-4 0.0124 -0.449 -0.031 0.48 -0.16 -0.011 0.171 -0.15 -0.01 0.16 27 N 14 -0.0404 0.991 0.1278 0.9948 0.0518 -0.0877 0.0936 -0.1235 0.9879 -0.0113 -0.001 0.0123 -1.516 -0.139 1.655 -0.541 -0.05 0.591 -0.506 -0.046 0.552 28 C 13 -0.468 0.8835 -0.019 -0.0134 0.0144 0.9998 0.8836 0.4681 0.0051 -0.0021 -0.002 0.0041 -1.112 -1.052 2.164 -0.397 -0.375 0.772 -0.371 -0.351 0.722 29 H 1 0.8453 -0.5051 -0.1742 0.1148 -0.1467 0.9825 0.5218 0.8505 0.0661 -0.0126 -0.0086 0.0211 -6.699 -4.58 11.279 -2.39 -1.634 4.025 -2.235 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