Gaussian 09 GINC-N184 CRAIGMI /home/michael/molsimp_comfiles/Fe_32a_35_VAC/Fe_32a_35_VAC.com auto generated ES64L-G09RevE.01 2-May-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 96 96 C1[X(C15H9FeN5O4)] C1[X(C15H9FeN5O4)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) 370.03659999999996 0 5 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/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;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:34FeO1C3OC3C3C3C3C3C3OO1NHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/85862/Gau-9855.inp" -scrdir="/localscratch/85862/" chk=Fe_32a_35_VAC_HS-f_3e-1.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//1 5/5=2,8=3,13=1,38=5,53=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/Fe_32a_35_VAC/Fe_32a_35_VAC.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 56 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 55.9349393 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 0 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 0.0000000 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) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 13 19 22 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 2.1227 2.2301 2.2321 1.2527 1.2933 1.5123 1.3941 1.3408 1.3985 1.084 1.3994 1.0862 1.396 1.0845 1.511 1.3377 1.2932 1.2528 1.3918 1.3931 1.0817 1.3452 1.085 1.35 1.491 1.3357 1.3471 1.3379 1.3463 1.3914 1.0846 1.3919 1.0821 1.3446 1.086 1.3457 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 18 18 28 17 17 19 1 1 18 19 19 21 20 20 22 1 1 21 22 22 24 23 23 25 24 24 26 21 20 17 17 27 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28 22 22 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 28 29 29 19 30 30 18 20 20 21 27 27 22 26 26 21 23 23 24 31 31 25 32 32 26 33 33 25 28 27 34 34 106.9529 73.5017 125.2274 119.9933 114.7768 125.8661 112.8794 121.2532 118.249 120.3425 121.4084 119.8782 120.0937 120.0266 118.2328 121.4643 120.3021 125.8792 121.2288 112.8908 114.8712 119.9281 125.1988 119.1448 119.697 121.1531 116.6393 121.4483 121.9124 121.3292 122.1882 116.4824 125.1635 117.2716 117.5522 115.9426 125.3283 118.7281 115.8938 118.7664 125.3396 117.3514 124.9897 117.6589 121.1633 116.5605 122.2754 116.7282 121.375 121.8966 122.7732 121.133 116.0938 116.3329 116.4444 122.7047 121.1165 116.1787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 13 13 1 1 19 19 22 22 -1 -2 180.4546 estimate D2E/DX2|estimate D2E/DX2 182.0098 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 22 22 5 5 9 9 22 22 13 13 19 19 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 28 28 29 29 18 18 29 29 17 17 30 30 1 1 18 18 19 19 27 27 19 21 20 20 26 26 20 22 1 1 21 21 22 22 31 31 23 23 32 32 24 33 20 20 1 1 13 13 13 13 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 27 27 13 13 19 19 19 19 19 19 22 22 22 22 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 28 28 28 28 19 19 19 19 20 20 20 20 21 21 21 21 27 27 22 22 22 22 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 28 28 5 9 18 20 18 20 18 20 21 23 21 23 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 30 19 30 27 34 27 34 1 20 1 20 21 27 21 27 22 26 22 26 28 28 1 23 1 23 25 25 24 31 24 31 25 32 25 32 26 33 26 33 21 21 17 34 -95.9955 83.1921 85.5131 -94.2937 -94.9197 85.2735 -179.5367 1.7944 -179.3606 0.6022 -1.3704 178.5924 -1.0684 179.3504 178.3884 -1.1928 -179.251 0.6483 0.2977 -179.8031 -1.9415 178.8831 178.4555 -0.7199 0.3598 179.9092 -179.5383 0.0111 -0.596 179.7289 179.8543 0.1792 179.7549 0.1933 -0.566 179.8723 179.3046 -1.1742 -1.1022 178.419 -178.7039 0.467 1.6816 -179.1475 0.1079 179.9889 -179.9483 -0.0672 -0.4028 179.7085 179.6537 -0.2351 -178.4093 0.2563 1.7032 -179.6313 -1.9816 178.3923 179.2458 -0.3804 0.7554 -179.1187 -179.5924 0.5334 0.1028 -179.5138 0.8379 -179.1277 -179.2974 0.737 179.4875 -0.3737 179.5025 -0.1597 -0.5348 179.803 0.0329 -179.805 179.6755 -0.1623 0.347 -179.7043 -179.8161 0.1326 -0.1904 179.8585 0.3032 -179.8029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 204 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= 10011 NPrTT= 57090 LenC2= 8418 LenP2D= 28071. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 446 RedAO= T EigKep= 5.62D-04 NBF= 446 NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00498 0.00634 0.01118 0.01315 0.01342 0.01486 0.01608 0.01750 0.01893 0.01956 0.02068 0.02084 0.02101 0.02126 0.02142 0.02178 0.02201 0.02208 0.02227 0.02267 0.02272 0.02323 0.02367 0.02503 0.02514 0.02696 0.03844 0.05088 0.07280 0.08677 0.09612 0.10629 0.11602 0.15704 0.15960 0.15980 0.15997 0.15999 0.16007 0.16008 0.16016 0.16062 0.17634 0.21209 0.22035 0.22093 0.22153 0.23174 0.23348 0.23512 0.24251 0.24814 0.24855 0.25015 0.25239 0.25431 0.26022 0.27810 0.29265 0.32718 0.33054 0.35275 0.35284 0.35408 0.35435 0.35450 0.35501 0.35523 0.35738 0.35771 0.36720 0.42253 0.42827 0.43346 0.43793 0.45362 0.45802 0.46349 0.46958 0.48870 0.50074 0.51632 0.52251 0.53543 0.53947 0.55828 0.56284 0.56443 0.57947 0.68979 0.70604 0.81859 0.84354 1.25306 1.68103 RFO step: Lambda= 0.00000000D+00. 1 2 0.00021611 0.00000002 0.00000002 0.00000002 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 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 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 3.99400 4.21759 4.20976 2.36826 2.44305 2.85644 2.63714 2.53317 2.64367 2.04797 2.64295 2.05010 2.63848 2.04796 2.85730 2.53183 2.43702 2.37213 2.62640 2.63212 2.04608 2.54221 2.04925 2.54853 2.81995 2.52579 2.54720 2.52594 2.54063 2.62732 2.04976 2.63222 2.04620 2.54025 2.05074 2.54057 2.05071 1.82424 1.28792 2.18452 2.09150 2.00716 2.19521 1.97305 2.11492 2.06339 2.10019 2.11961 2.09330 2.09460 2.09529 2.06485 2.11832 2.10002 2.19746 2.11327 1.97245 2.00612 2.08886 2.18820 2.07364 2.09141 2.11663 2.03738 2.12014 2.12565 2.11617 2.13322 2.03378 2.18892 2.04050 2.05320 2.02570 2.18605 2.07144 2.02593 2.07006 2.18719 2.04305 2.18568 2.05293 2.11605 2.03469 2.13244 2.03768 2.12052 2.12498 2.14042 2.11409 2.02867 2.03208 2.03256 2.14100 2.11365 2.02853 3.11216 3.17362 -1.72581 1.35763 1.43836 -1.75870 -1.77489 1.31123 3.13769 -0.04128 -3.06076 0.01972 0.04881 3.12929 0.01199 -3.13005 -3.13140 0.00974 3.14002 -0.00026 -0.00109 -3.14138 -0.06168 3.13893 3.07949 -0.00308 0.00383 -3.13881 -3.13908 0.00147 -0.00254 3.13942 3.14010 -0.00113 3.13739 -0.00160 -0.00456 3.13963 -3.12327 0.01611 0.01591 -3.12790 -3.07751 0.00446 0.06637 -3.13484 0.00025 3.13886 -3.13839 0.00022 0.00124 -3.13953 3.13986 -0.00091 3.10376 -0.00021 -0.03502 -3.13898 0.03003 -3.10857 3.13724 -0.00136 0.01329 -3.12426 -3.13109 0.01454 0.00274 -3.13579 -0.05018 -3.13544 3.08706 0.00180 3.14046 0.00332 -3.08716 0.05446 -0.00699 3.13463 0.00682 -3.13776 -3.13481 0.00380 -0.00146 3.13814 -3.14006 -0.00046 -0.00335 3.14014 -0.00262 3.13819 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 0.00002 -0.00012 0.00003 -0.00011 0.00001 0.00004 0.00005 0.00008 0.00007 0.00010 0.00004 0.00007 -0.00015 -0.00005 -0.00013 -0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 0.00007 0.00005 0.00007 0.00006 -0.00005 0.00003 -0.00004 0.00004 0.00007 -0.00002 0.00006 -0.00003 0.00001 0.00005 0.00001 0.00005 0.00006 -0.00000 0.00006 -0.00000 -0.00006 -0.00007 -0.00010 -0.00011 -0.00001 0.00005 -0.00001 0.00006 0.00005 -0.00006 -0.00002 -0.00013 0.00001 0.00008 -0.00005 0.00008 0.00007 0.00020 -0.00003 -0.00015 0.00009 0.00011 -0.00006 -0.00004 -0.00011 -0.00007 -0.00013 -0.00010 0.00016 0.00014 0.00013 0.00011 -0.00004 -0.00002 -0.00007 -0.00001 3.99404 4.21733 4.20981 2.36825 2.44304 2.85645 2.63714 2.53317 2.64366 2.04797 2.64294 2.05010 2.63849 2.04796 2.85729 2.53183 2.43704 2.37209 2.62641 2.63212 2.04608 2.54221 2.04925 2.54855 2.81996 2.52577 2.54721 2.52595 2.54064 2.62732 2.04976 2.63222 2.04619 2.54025 2.05074 2.54059 2.05071 1.82440 1.28796 2.18453 2.09149 2.00716 2.19524 1.97304 2.11490 2.06339 2.10021 2.11958 2.09331 2.09458 2.09529 2.06483 2.11833 2.10002 2.19744 2.11326 1.97248 2.00611 2.08888 2.18820 2.07368 2.09134 2.11666 2.03738 2.12013 2.12567 2.11616 2.13323 2.03379 2.18887 2.04054 2.05321 2.02567 2.18604 2.07147 2.02595 2.07004 2.18718 2.04297 2.18575 2.05293 2.11605 2.03468 2.13245 2.03768 2.12051 2.12499 2.14042 2.11410 2.02866 2.03208 2.03256 2.14101 2.11365 2.02853 3.11237 3.17361 -1.72578 1.35757 1.43831 -1.75874 -1.77491 1.31122 3.13768 -0.04129 -3.06074 0.01960 0.04884 3.12918 0.01200 -3.13002 -3.13135 0.00982 3.14009 -0.00017 -0.00105 -3.14130 -0.06183 3.13888 3.07936 -0.00312 0.00383 -3.13880 -3.13912 0.00144 -0.00258 3.13937 3.14005 -0.00118 3.13746 -0.00155 -0.00449 3.13969 -3.12332 0.01613 0.01587 -3.12786 -3.07744 0.00444 0.06643 -3.13488 0.00026 3.13891 -3.13838 0.00027 0.00130 -3.13954 3.13993 -0.00091 3.10370 -0.00028 -0.03511 -3.13909 0.03001 -3.10852 3.13723 -0.00131 0.01333 -3.12433 -3.13111 0.01442 0.00275 -3.13571 -0.05023 -3.13536 3.08713 0.00200 3.14043 0.00317 -3.08707 0.05457 -0.00705 3.13459 0.00671 -3.13784 -3.13494 0.00370 -0.00131 3.13828 -3.13993 -0.00035 -0.00339 3.14012 -0.00269 3.13818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.000733 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.908788e-09 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 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 13 19 22 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 2.1135 2.2319 2.2277 1.2532 1.2928 1.5116 1.3955 1.3405 1.399 1.0837 1.3986 1.0849 1.3962 1.0837 1.512 1.3398 1.2896 1.2553 1.3898 1.3929 1.0827 1.3453 1.0844 1.3486 1.4923 1.3366 1.3479 1.3367 1.3444 1.3903 1.0847 1.3929 1.0828 1.3442 1.0852 1.3444 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 19 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 18 18 28 17 17 19 1 1 18 19 19 21 20 20 22 1 1 21 22 22 24 23 23 25 24 24 26 21 20 17 17 27 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28 22 22 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 28 29 29 19 30 30 18 20 20 21 27 27 22 26 26 21 23 23 24 31 31 25 32 32 26 33 33 25 28 27 34 34 104.5211 73.7924 125.164 119.8339 115.002 125.7763 113.0475 121.1762 118.2235 120.3318 121.4446 119.937 120.0118 120.0511 118.3071 121.3706 120.3223 125.9053 121.0813 113.0132 114.9422 119.6831 125.3746 118.8109 119.8288 121.2742 116.7335 121.4753 121.791 121.2477 122.2248 116.5273 125.4156 116.912 117.6395 116.0638 125.2515 118.6845 116.0774 118.6055 125.3167 117.0579 125.23 117.6242 121.2408 116.5791 122.1801 116.7502 121.4969 121.7526 122.6373 121.1286 116.234 116.4294 116.457 122.6705 121.1032 116.2263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 13 1 19 22 -1 178.3135 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 22 22 5 5 9 9 22 22 13 13 19 19 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 28 28 29 29 18 18 29 29 17 17 30 30 1 1 18 18 19 19 27 27 19 21 20 20 26 26 20 22 1 1 21 21 22 22 31 31 23 23 32 32 24 33 20 1 1 13 13 13 13 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 27 13 13 19 19 19 19 19 19 22 22 22 22 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 28 28 28 28 19 19 19 19 20 20 20 20 21 21 21 21 27 27 22 22 22 22 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 28 5 9 18 20 18 20 18 20 21 23 21 23 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 30 19 30 27 34 27 34 1 20 1 20 21 27 21 27 22 26 22 26 28 28 1 23 1 23 25 25 24 31 24 31 25 32 25 32 26 33 26 33 21 21 17 -98.8816 77.7865 82.4122 -100.7659 -101.6938 75.1281 179.7765 -2.3651 -175.3685 1.1301 2.7966 179.2953 0.6867 -179.3388 -179.4163 0.5582 179.91 -0.0152 -0.0625 -179.9876 -3.5343 179.8476 176.4415 -0.1766 0.2197 -179.8403 -179.856 0.0839 -0.1455 179.8754 179.9145 -0.0645 179.7594 -0.0917 -0.2613 179.8876 -178.9501 0.9228 0.9114 -179.2157 -176.3285 0.2557 3.8025 -179.6133 0.0141 179.8432 -179.8164 0.0128 0.0711 -179.882 179.9009 -0.0521 177.8322 -0.0121 -2.0063 -179.8506 1.7205 -178.1081 179.7504 -0.0782 0.7613 -179.0071 -179.3983 0.8333 0.1571 -179.6674 -2.8753 -179.6475 176.8756 0.1033 179.9351 0.19 -176.8814 3.1204 -0.4007 179.6011 0.3906 -179.7806 -179.6112 0.2176 -0.0839 179.8021 -179.9122 -0.0262 -0.1922 179.9166 -0.1503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.4620000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 19 22 26 27 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 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. 0.10000e-02 0.10000e-05 F 1 337 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 34 34 34 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 0 370.03659999999996 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/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;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:34FeO1C3OC3C3C3C3C3C3OO1NHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.216835 0.000000 2.998626 1.252705 0.000000 2.151445 2.260758 1.293321 0.000000 3.012589 2.397981 1.512280 2.366224 0.000000 4.344171 2.955723 2.588638 3.681139 1.394122 0.000000 4.875405 4.343789 3.833353 4.755077 2.396853 1.398485 0.000000 4.349418 5.078730 4.259746 4.857419 2.755505 2.421557 1.399407 0.000000 3.018083 4.709819 3.648257 3.907418 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6.04658 6.06877 6.07374 6.09326 10.79336 5-A. -6.2939 0.7837 -0.4580 6.3590 -114.1850 -123.7311 -199.6610 25.7831 -7.7796 -46.7660 31.6741 22.1279 -53.8020 25.7831 -7.7796 -46.7660 69.8127 45.0454 -29.6000 -105.7808 -81.0578 44.5013 -111.2384 12.4893 7.5493 -20.0317 -5562.3763 -1832.4868 -2492.0955 628.1822 -220.1325 55.6418 -341.7706 -35.0833 -347.0723 -1350.5657 -1648.2196 -774.6122 -210.2578 35.2102 35.4594 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 0 370.03659999999996 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/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;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:34FeO1C3OC3C3C3C3C3C3O1O1NHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.208500 0.000000 2.988251 1.253231 0.000000 2.149105 2.260115 1.292805 0.000000 2.999114 2.395880 1.511565 2.368127 0.000000 4.331782 2.951255 2.588187 3.683263 1.395516 0.000000 4.864059 4.339956 3.833394 4.758913 2.398144 1.398968 0.000000 4.341828 5.076482 4.260836 4.864047 2.756947 2.421984 1.398587 0.000000 3.013150 4.711520 3.651941 3.917007 2.335949 2.758877 2.399468 1.396221 0.000000 3.016609 5.908133 4.731271 4.624662 3.652170 4.263076 3.835618 2.590703 1.512017 0.000000 2.186003 5.869284 4.623074 4.166664 3.914627 4.862514 4.757086 3.681634 2.365138 1.289614 0.000000 4.240286 7.046515 5.909112 5.872742 4.712107 5.078495 4.341203 2.952773 2.396184 1.255275 2.261229 0.000000 2.113534 3.529854 2.380815 2.583532 1.340494 2.383524 2.752378 2.382417 1.339787 2.380159 2.580493 3.530048 0.000000 5.149748 2.717236 2.841442 4.096787 2.156265 1.083741 2.171047 3.413605 3.842207 5.344238 5.898619 6.154897 3.359819 0.000000 5.948621 5.050883 4.734548 5.753781 3.387132 2.156913 1.084864 2.156988 3.388512 4.737137 5.752187 5.052240 3.837240 2.506997 0.000000 5.165553 6.152770 5.342086 5.900446 3.840295 3.413179 2.169924 1.083731 2.156793 2.844823 4.096315 2.719191 3.358856 4.325693 2.506055 0.000000 4.508496 7.650094 6.745583 5.473220 7.337298 8.720814 9.340171 8.730463 7.347779 6.767649 5.496902 7.684683 6.593985 9.401854 10.423598 9.418759 0.000000 3.204812 6.429323 5.465385 4.224522 5.992607 7.368291 7.987353 7.412153 6.043970 5.577502 4.348634 6.577840 5.252825 8.063792 9.068318 8.136166 1.389832 0.000000 2.231852 5.788543 4.737318 3.532787 5.144475 6.515025 7.092937 6.499599 5.125379 4.695052 3.488169 5.738876 4.344399 7.253762 8.176919 7.229840 2.383527 1.345280 0.000000 3.086205 6.532298 5.517690 4.360222 5.894769 7.223275 7.751225 7.116263 5.767923 5.240261 4.063125 6.178889 5.083301 7.962481 8.816710 7.789280 2.691885 2.304750 1.348623 0.000000 3.084061 6.299321 5.285172 4.343646 5.472063 6.679895 7.117892 6.492273 5.250287 4.810634 3.852662 5.694425 4.678186 7.428946 8.133849 7.126353 4.183703 3.649742 2.411239 1.492255 0.000000 2.227708 5.295895 4.227665 3.487816 4.221649 5.373143 5.782123 5.202354 4.010837 3.792267 3.041654 4.768313 3.433776 6.150998 6.790914 5.883531 4.907398 4.022323 2.677375 2.410831 1.347919 0.000000 3.197757 5.522690 4.558757 4.156393 4.314407 5.206677 5.473066 4.945301 4.008226 3.956821 3.603285 4.763696 3.658249 5.954388 6.374586 5.542565 6.229586 5.366044 4.021430 3.648446 2.303248 1.344446 0.000000 4.502282 6.688564 5.824499 5.411040 5.631437 6.424214 6.625269 6.094892 5.267951 5.094146 4.750981 5.710721 5.028171 7.111902 7.441343 6.574203 6.872295 6.229832 4.906828 4.182370 2.690523 2.383148 1.390318 0.000000 4.935776 7.489270 6.608942 5.959460 6.610125 7.554383 7.830081 7.236205 6.258451 5.879024 5.275435 6.500840 5.931852 8.247397 8.703403 7.721509 6.282381 5.909241 4.689968 3.652260 2.278855 2.716200 2.369920 1.392913 0.000000 4.389587 7.342766 6.404636 5.533875 6.568895 7.688153 8.065960 7.430125 6.276692 5.784100 4.923994 6.516325 5.814588 8.408606 9.029046 7.984190 4.983217 4.735656 3.621062 2.433822 1.336669 2.384680 2.745860 2.401428 1.344244 0.000000 4.392330 7.704258 6.753499 5.551815 7.214101 8.550476 9.086541 8.428086 7.073798 6.446929 5.235792 7.298910 6.415686 9.268069 10.150866 9.066466 2.401908 2.745973 2.384533 1.336588 2.434746 3.621133 4.735120 4.982733 4.117383 2.773817 0.000000 4.940050 8.181779 7.266962 5.999268 7.825510 9.201732 9.785335 9.134898 7.749299 7.099665 5.827905 7.960817 7.046061 9.899781 10.866700 9.789506 1.392858 2.369246 2.715869 2.279271 3.653208 4.690011 5.908628 6.281960 5.460430 4.117499 1.344414 0.000000 5.366507 8.311496 7.464985 6.205595 8.104320 9.478279 10.116380 9.522190 8.153070 7.570173 6.312523 8.460274 7.397752 10.131243 11.192728 10.205471 1.082740 2.162265 3.367209 3.774606 5.266427 5.961182 7.291661 7.954767 7.351904 6.042290 3.382521 2.168267 0.000000 3.236559 6.144953 5.219099 4.055328 5.745502 7.083303 7.720775 7.202613 5.886019 5.524923 4.386647 6.541895 5.076218 7.748873 8.781777 7.943770 2.171395 1.084418 2.070954 3.273427 4.482114 4.594504 5.906165 6.919980 6.760851 5.664613 3.829174 3.376930 2.533428 0.000000 3.229457 5.003909 4.071624 3.969775 3.571350 4.283019 4.471950 4.026570 3.272748 3.531600 3.512481 4.331348 3.023411 5.040739 5.331808 4.648168 6.920551 5.907071 4.594488 4.481738 3.272627 2.071008 1.084689 2.171605 3.377506 3.829368 5.664788 6.760972 7.949724 6.282450 0.000000 5.359921 7.136695 6.363140 6.132646 6.048601 6.640551 6.734159 6.269312 5.655208 5.587820 5.460165 6.069004 5.549836 7.273650 7.431241 6.659475 7.954846 7.292041 5.960736 5.265163 3.773306 3.366954 2.162980 1.082800 2.167971 3.381937 6.041823 7.351525 9.037238 7.949309 2.533724 0.000000 6.017250 8.460247 7.631014 6.998693 7.639111 8.531106 8.772436 8.180484 7.260898 6.846909 6.276791 7.372901 6.986158 9.196012 9.601508 8.608655 7.022081 6.797939 5.641766 4.499824 3.249866 3.800733 3.371322 2.163505 1.085206 2.067448 4.720858 6.052828 8.065851 7.703959 4.308023 2.523762 0.000000 6.021507 9.188901 8.310281 7.037101 8.899902 10.275897 10.859145 10.193508 8.807715 8.109032 6.835525 8.917470 8.124408 10.963662 11.939101 10.826333 2.163175 3.370502 3.800382 3.250083 4.500772 5.641821 6.797417 7.021701 6.052793 4.720952 2.067498 1.085189 2.523872 4.307400 7.704137 8.065491 6.493790 0.000000 C15H9FeN5O4(5) 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 0 370.03659999999996 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/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;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:34FeO1C3OC3C3C3C3C3C3O1O1NHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3249434 0.1547435 0.1422629 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= 465 465 466 467 467 MxSgAt= 34 MxSgA2= 34. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 10011 NPrTT= 57090 LenC2= 8456 LenP2D= 28163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 446 RedAO= T EigKep= 5.66D-04 NBF= 446 NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446 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= 467 467 470 470 470 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1274.23983299373 -1274.68564788429 -0.445814890556 -1275.08559061077 -0.399942726487 -1275.28721432002 -0.201623709245 -1275.33785457891 -0.050640258887 -1275.34671064106 -0.008856062151 -1275.34841943262 -0.001708791568 -1275.34863374388 -0.000214311255 -1275.34870073748 -0.000066993604 -1275.34870940765 -0.000008670172 -1275.34871237391 -0.000002966253 -1275.34871477466 -0.000002400748 -1275.34871701803 -0.000002243376 -1275.34871939584 -0.000002377812 -1275.34872035994 -0.000000964091 -1275.34872081758 -0.000000457648 -1275.34872092671 -0.000000109124 -1275.34872097600 -0.000000049296 -1275.34872099440 -0.000000018391 -1275.34872100372 -0.000000009322 -1275.34872100744 -0.000000003719 -1275.34872101054 -0.000000003100 -1275.34872101453 -0.000000003997 -1275.34872102046 -0.000000005927 -1275.34872102569 -0.000000005228 -1275.34872102735 -0.000000001661 -1275.34872102778 -0.000000000434 -1275.34872102802 -0.000000000235 -1275.34872102822 -0.000000000201 -1275.34872102835 -0.000000000134 -1275.34872102861 -0.000000000258 -1275.34872102878 -0.000000000172 -1275.34872102898 -0.000000000197 -1275.34872102903 -0.000000000047 -1275.34872102906 -0.000000000028 -1275.34872102906 -0.000000000003 -1275.34872103 36 6.0116 1.214694285079e+03 -7.583722446518e+03 2.788170144227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=9991031614. IVT= 705322 IEndB= 705322 NGot= 13421772800 MDV= 3484666037 LenX= 3484666037 LenY= 3484439937 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= 99681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.0116 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 Fe 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 57 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 0.00002 0.00307 -0.00084 0.05448 -0.00302 0.00182 -0.00139 0.00189 -0.00297 -0.00099 0.05767 0.00282 0.07044 0.00031 0.00019 0.00030 0.00049 0.00058 0.03573 -0.00017 -0.00038 0.06014 -0.00133 0.00052 0.00084 0.00002 -0.00013 0.00094 0.00013 0.00043 0.00046 0.00015 -0.00005 -0.00008 0.00075 -0.46493 -0.23510 -8.25595 -0.84833 0.51106 -0.39112 0.53251 -0.83381 -0.27855 -8.73981 -0.42793 5.68995 0.34846 0.21297 0.33998 0.13887 0.16175 2.88623 -0.04910 -0.10629 4.85814 -0.37425 0.14652 0.23741 0.00191 -0.01057 0.26389 0.14084 0.48315 0.50970 0.17238 -0.05471 -0.09251 0.00027 -0.16590 -0.08389 -2.94593 -0.30270 0.18236 -0.13956 0.19001 -0.29753 -0.09939 -3.11858 -0.15270 2.03032 0.12434 0.07599 0.12131 0.04955 0.05772 1.02988 -0.01752 -0.03793 1.73350 -0.13354 0.05228 0.08471 0.00068 -0.00377 0.09416 0.05025 0.17240 0.18187 0.06151 -0.01952 -0.03301 0.00025 -0.15508 -0.07842 -2.75389 -0.28297 0.17047 -0.13046 0.17762 -0.27813 -0.09292 -2.91529 -0.14274 1.89796 0.11623 0.07104 0.11340 0.04632 0.05395 0.96274 -0.01638 -0.03545 1.62050 -0.12484 0.04887 0.07919 0.00064 -0.00353 0.08802 0.04698 0.16116 0.17002 0.05750 -0.01825 -0.03086 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 -0.814206 0.010289 0.013917 -0.127055 0.033311 0.011570 0.015321 0.010591 0.029685 0.010961 -0.138001 0.013730 0.172434 0.006141 0.004503 0.005356 0.012462 0.016997 0.131829 0.031548 0.017368 -0.024063 -0.017725 -0.004328 -0.002677 0.008677 0.016645 0.007154 0.004462 0.003023 -0.014038 -0.003571 -0.000541 0.005615 -0.673242 -0.007114 -0.021547 -0.035819 -0.030590 -0.004725 -0.012743 -0.002323 -0.021423 -0.012888 -0.042272 -0.005658 -0.073745 -0.004379 -0.002399 -0.002556 -0.003803 -0.005444 -0.063413 -0.017109 -0.001677 0.077769 0.027280 0.009682 0.003740 0.000300 -0.006721 -0.005837 -0.001037 0.008832 0.024374 0.005933 0.002439 -0.002844 1.487448 -0.003175 0.007631 0.162873 -0.002720 -0.006845 -0.002578 -0.008268 -0.008262 0.001927 0.180273 -0.008072 -0.098689 -0.001761 -0.002103 -0.002800 -0.008659 -0.011553 -0.068416 -0.014440 -0.015691 -0.053706 -0.009555 -0.005354 -0.001064 -0.008977 -0.009925 -0.001317 -0.003425 -0.011855 -0.010335 -0.002362 -0.001899 -0.002771 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 -0.499739 0.002167 -0.005031 -0.045553 0.004074 -0.000375 0.006260 0.005251 0.024900 0.019421 0.018434 0.016566 0.056061 -0.000313 0.001505 0.004200 0.006504 0.021456 0.033922 -0.010259 -0.023412 -0.101505 -0.003611 -0.005504 -0.006128 -0.013381 -0.003456 0.002003 0.004679 0.022079 0.009798 -0.001193 -0.003555 0.001050 -0.177435 -0.016320 -0.028877 -0.062704 -0.026575 -0.005710 -0.002692 0.004858 0.014106 0.020304 0.051858 0.008053 -0.016907 -0.005119 -0.000502 0.003724 -0.002622 -0.010054 -0.012192 0.004566 0.010016 0.041468 0.001269 0.002379 0.002462 0.005525 0.001748 -0.000823 -0.001978 -0.009735 -0.003775 0.000488 0.001463 -0.000354 1.603385 -0.004059 0.012574 0.151944 0.011808 -0.003616 0.007890 -0.001797 0.019015 0.021109 0.153050 0.007094 -0.014183 0.000256 0.000325 0.001698 -0.002497 -0.003644 -0.002650 0.000151 -0.006722 -0.064037 -0.016485 -0.007473 -0.002479 -0.004574 -0.001761 0.002645 -0.001230 -0.011396 -0.016187 -0.003969 -0.002148 0.000056 0.3962 0.828 -0.3968 0.91 -0.2964 0.29 -0.1225 0.476 0.8709 -1.6808 -0.708 2.3888 -29.1 -12.257 41.357 -10.384 -4.374 14.757 -9.707 -4.088 13.795 1 Fe 57 0.5051 0.2889 0.8133 -0.2747 0.9471 -0.1658 0.8182 0.1397 -0.5577 -0.0148 -0.007 0.0218 1.067 0.509 -1.576 0.381 0.182 -0.562 0.356 0.17 -0.526 2 O 17 -0.2459 0.8314 -0.4983 0.6508 0.5226 0.5508 0.7183 -0.1889 -0.6696 -0.0276 -0.0146 0.0422 -3.703 -1.954 5.657 -1.321 -0.697 2.019 -1.235 -0.652 1.887 3 C 13 0.9232 0.3842 -0.0016 -0.3313 0.7939 -0.5099 -0.1947 0.4713 0.8602 -0.1459 -0.1144 0.2603 10.558 8.279 -18.836 3.767 2.954 -6.721 3.522 2.761 -6.283 4 O 17 -0.2196 0.8626 -0.4558 0.4193 0.5053 0.7542 0.8809 -0.0255 -0.4726 -0.0379 -0.0096 0.0475 -5.081 -1.286 6.367 -1.813 -0.459 2.272 -1.695 -0.429 2.124 5 C 13 0.2211 0.5186 0.826 -0.1749 0.8543 -0.4895 0.9594 0.0363 -0.2796 -0.0106 -0.0026 0.0132 -1.428 -0.346 1.774 -0.51 -0.123 0.633 -0.476 -0.115 0.592 6 C 13 -0.1973 0.8636 -0.4639 -0.0394 0.4658 0.884 0.9796 0.1927 -0.0579 -0.0184 0.0017 0.0167 -2.471 0.228 2.243 -0.882 0.081 0.8 -0.824 0.076 0.748 7 C 13 -0.2937 0.3747 0.8794 -0.1893 0.879 -0.4377 0.937 0.295 0.1872 -0.0107 -0.0026 0.0132 -1.43 -0.343 1.773 -0.51 -0.123 0.633 -0.477 -0.115 0.592 8 C 13 -0.2251 0.8646 -0.4492 -0.4849 0.3005 0.8213 0.8451 0.4028 0.3516 -0.0378 -0.0096 0.0474 -5.071 -1.293 6.364 -1.809 -0.461 2.271 -1.691 -0.431 2.123 9 C 13 -0.1777 0.8607 -0.477 0.7211 -0.2159 -0.6583 0.6696 0.461 0.5823 -0.0286 -0.0134 0.042 -3.837 -1.797 5.634 -1.369 -0.641 2.01 -1.28 -0.599 1.879 10 C 13 0.9589 0.1665 -0.2296 -0.2499 0.8786 -0.4069 0.134 0.4475 0.8842 -0.1472 -0.1184 0.2656 10.653 8.566 -19.219 3.801 3.057 -6.858 3.553 2.857 -6.411 11 O 17 -0.3682 0.8477 -0.382 -0.4344 0.2063 0.8768 0.822 0.4888 0.2922 -0.0161 -0.0104 0.0264 1.161 0.752 -1.913 0.414 0.268 -0.683 0.387 0.251 -0.638 12 O 17 -0.0405 0.4673 0.8832 -0.2211 0.8578 -0.464 0.9744 0.2141 -0.0685 -0.1054 -0.0805 0.1859 -4.066 -3.106 7.171 -1.451 -1.108 2.559 -1.356 -1.036 2.392 13 N 14 -0.19 0.8745 -0.4463 0.3991 0.4841 0.7787 0.897 -0.0301 -0.441 -0.0044 -0.0042 0.0087 -2.37 -2.255 4.625 -0.846 -0.805 1.65 -0.791 -0.752 1.543 14 H 1 -0.2058 0.8625 -0.4623 -0.0397 0.4647 0.8846 0.9778 0.2004 -0.0613 -0.0029 -0.0019 0.0048 -1.565 -1.019 2.584 -0.558 -0.364 0.922 -0.522 -0.34 0.862 15 H 1 -0.2064 0.8725 -0.4428 -0.4601 0.3128 0.8309 0.8635 0.3753 0.3369 -0.0044 -0.0042 0.0086 -2.354 -2.253 4.607 -0.84 -0.804 1.644 -0.785 -0.752 1.537 16 H 1 -0.0077 0.3963 0.9181 -0.3638 0.8541 -0.3717 0.9314 0.3369 -0.1376 -0.0097 -0.0055 0.0152 -1.304 -0.736 2.04 -0.465 -0.263 0.728 -0.435 -0.246 0.68 17 C 13 -0.5473 0.757 -0.357 -0.0013 0.4258 0.9048 0.8369 0.4957 -0.232 -0.0192 -0.0133 0.0325 -2.582 -1.778 4.36 -0.921 -0.635 1.556 -0.861 -0.593 1.454 18 C 13 -0.0739 0.6958 0.7144 -0.1607 0.6987 -0.6971 0.9842 0.1663 -0.0602 -0.0697 -0.0686 0.1383 -2.69 -2.645 5.334 -0.96 -0.944 1.903 -0.897 -0.882 1.779 19 N 14 0.2115 0.9517 -0.2226 -0.0434 0.2367 0.9706 0.9764 -0.1956 0.0914 -0.0194 -0.0146 0.034 -2.607 -1.96 4.567 -0.93 -0.699 1.629 -0.869 -0.654 1.523 20 C 13 -0.1957 0.1166 0.9737 0.5558 0.8312 0.0122 0.808 -0.5435 0.2275 -0.0185 -0.0174 0.0359 -2.484 -2.339 4.823 -0.886 -0.835 1.721 -0.829 -0.78 1.609 21 C 13 0.8669 0.4531 -0.2079 0.0189 0.387 0.9219 -0.4981 0.8031 -0.3269 -0.0871 -0.0797 0.1668 -3.358 -3.075 6.433 -1.198 -1.097 2.295 -1.12 -1.026 2.146 22 N 14 0.9961 0.0861 0.0185 -0.0479 0.3531 0.9344 -0.074 0.9316 -0.3559 -0.018 -0.0159 0.0339 -2.417 -2.127 4.544 -0.863 -0.759 1.621 -0.806 -0.709 1.516 23 C 13 -0.0418 0.37 0.9281 0.9527 0.2947 -0.0746 -0.3011 0.881 -0.3648 -0.0084 -0.0062 0.0147 -1.133 -0.834 1.967 -0.404 -0.298 0.702 -0.378 -0.278 0.656 24 C 13 0.8636 0.4731 -0.1744 -0.0177 0.3742 0.9272 -0.5039 0.7976 -0.3315 -0.0065 -0.0021 0.0086 -0.876 -0.283 1.16 -0.313 -0.101 0.414 -0.292 -0.095 0.387 25 C 13 -0.01 0.3691 0.9293 0.6248 0.7279 -0.2824 0.7807 -0.5778 0.2379 -0.0109 -0.0094 0.0203 -0.419 -0.363 0.782 -0.149 -0.13 0.279 -0.14 -0.121 0.261 26 N 14 -0.0083 0.3983 0.9172 0.1642 0.9054 -0.3916 0.9864 -0.1473 0.0729 -0.0107 -0.0066 0.0173 -0.413 -0.254 0.667 -0.147 -0.091 0.238 -0.138 -0.085 0.222 27 N 14 -0.1473 0.8991 -0.4123 -0.0114 0.4153 0.9096 0.989 0.1387 -0.0509 -0.0074 -1.0E-4 0.0075 -0.99 -0.013 1.003 -0.353 -0.005 0.358 -0.33 -0.004 0.335 28 C 13 -9.0E-4 0.3907 0.9205 -0.5291 0.7809 -0.3319 0.8485 0.4874 -0.206 -0.0039 -0.0037 0.0076 -2.105 -1.966 4.071 -0.751 -0.702 1.453 -0.702 -0.656 1.358 29 H 1 -0.0381 0.4318 0.9012 0.7799 -0.5509 0.297 0.6247 0.7142 -0.3157 -0.0169 -0.0163 0.0332 -9.019 -8.686 17.705 -3.218 -3.1 6.318 -3.008 -2.897 5.906 30 H 1 -0.2092 0.4011 0.8918 0.9534 -0.1192 0.2772 0.2175 0.9083 -0.3575 -0.0167 -0.0164 0.0331 -8.926 -8.729 17.655 -3.185 -3.115 6.3 -2.977 -2.912 5.889 31 H 1 -0.0336 0.3688 0.9289 0.9929 0.1182 -0.011 -0.1139 0.922 -0.3701 -0.004 -0.0037 0.0077 -2.11 -1.984 4.094 -0.753 -0.708 1.461 -0.704 -0.662 1.366 32 H 1 0.8512 0.4845 -0.2018 0.0019 0.3816 0.9243 -0.5249 0.7872 -0.3239 -0.0029 -0.0028 0.0057 -1.553 -1.485 3.038 -0.554 -0.53 1.084 -0.518 -0.495 1.013 33 H 1 -2.47620955e+00 3.08346221e-01 -1.80196877e-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 26 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 0.000298494 0.001656417 0.000469552 -0.000074922 0.000094622 0.000354086 0.000415063 -0.000298250 -0.001688809 -0.000169589 0.000036249 0.000337001 0.001801413 -0.000318331 0.000287098 -0.000877691 0.000065689 0.000551905 -0.000804648 0.000201867 -0.001358872 -0.000667887 0.000625178 0.000319985 -0.000043325 0.000701749 -0.001236569 0.002791015 -0.001617830 0.000797424 -0.003107121 0.000048369 -0.001638808 -0.000779884 0.001072478 -0.000927329 -0.000228512 -0.001451349 0.001619296 0.000050041 0.000028853 -0.000110741 0.000965845 -0.000089771 0.000040784 0.000141143 -0.000380178 0.000405284 -0.001643485 0.001591514 0.000594031 0.000695322 -0.000407770 -0.000179736 0.001558344 -0.000302735 0.000719380 -0.000533667 -0.000487830 -0.000313036 0.000197573 0.000931085 0.000749271 -0.001217640 0.001816673 0.001354584 0.001408973 -0.000759137 0.000273769 -0.001414946 -0.001450874 -0.000555252 0.001697185 0.000448558 0.000204424 -0.000815869 -0.000678910 -0.000623130 0.000396925 -0.001153390 -0.000117616 -0.000670256 0.000224638 -0.000128685 0.000367049 -0.000537550 -0.000129723 0.000313629 0.000199111 0.000241065 0.000035678 -0.000023628 -0.000295994 -0.000027945 0.000529114 0.000078831 -0.000440127 -0.000290966 -0.000066366 0.000383821 -0.000023667 -0.000027105 0.003107121 0.000894931 (Enter /ichec/packages/gaussian/09e01/l716.exe) 6.0108 6.0114 6.0110 6.0114 6.0105 6.0112 6.0111 6.0115 6.0127 6.0115 6.0121 6.0118 6.0103 6.0117 6.0125 6.0118 6.0124 6.0122 6.0127 6.0079 6.0076 6.0121 6.0122 6.0120 6.0120 6.0120 6.0120 6.0120 6.0120 6.0121 6.0121 6.0121 6.0121 6.0121 open 1 1 1 -1275.34960875955 -1275.34960962993 -0.000000870378 -1275.34960962887 0.000000001054 -1275.34960963854 -0.000000009670 -1275.34960963943 -0.000000000891 -1275.34960963972 -0.000000000290 -1275.34960964003 -0.000000000310 -1275.34960964035 -0.000000000312 -1275.34960964082 -0.000000000478 -1275.34960964087 -0.000000000043 -1275.34960964088 -0.000000000015 -1275.34960964 11 6.0121 1.214696763887e+03 -7.595185290301e+03 2.793833708459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=9991031614. IVT= 705322 IEndB= 705322 NGot= 13421772800 MDV= 3484666037 LenX= 3484666037 LenY= 3484439937 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= 99681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.0121 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 85 86 87 88 89 90 91 92 93 94 95 96 97 98 O O O O O O O O O V V V V V -0.270798 -0.270013 -0.268634 -0.265537 -0.262153 -0.257297 -0.251839 -0.239052 -0.216365 -0.100717 -0.079423 -0.076950 -0.071352 -0.067282 1.469304 2.604949 2.473379 1.622553 3.331156 6.029656 2.436684 3.668422 4.570834 1.646807 1.599658 1.820622 1.614361 1.702027 beta 85 86 87 88 89 90 91 92 93 94 95 96 97 98 O O O O O V V V V V V V V V -0.266057 -0.259504 -0.256820 -0.250906 -0.187803 -0.104485 -0.085077 -0.077090 -0.074108 -0.068002 -0.053621 -0.049586 -0.047291 -0.011679 1.458134 2.048149 2.386759 2.368239 6.276553 1.984892 2.167816 2.100785 2.150312 1.805768 5.229156 5.565403 6.088449 1.754574 1.214696763887D+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 Fe 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 57 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 0.00002 0.00307 -0.00073 0.05393 -0.00319 0.00187 -0.00151 0.00195 -0.00314 -0.00098 0.05573 0.00268 0.06976 0.00031 0.00021 0.00031 0.00050 0.00047 0.03545 -0.00020 -0.00041 0.06061 -0.00121 0.00055 0.00086 0.00001 -0.00011 0.00089 0.00012 0.00043 0.00047 0.00016 -0.00005 -0.00008 0.00074 -0.46511 -0.20501 -8.17268 -0.89741 0.52443 -0.42316 0.54905 -0.88372 -0.27620 -8.44517 -0.40639 5.63466 0.34600 0.23045 0.34136 0.14183 0.13158 2.86378 -0.05529 -0.11400 4.89621 -0.33928 0.15581 0.24082 0.00074 -0.00925 0.25045 0.13691 0.48116 0.52633 0.17784 -0.05543 -0.08569 0.00026 -0.16596 -0.07315 -2.91621 -0.32022 0.18713 -0.15099 0.19591 -0.31533 -0.09856 -3.01345 -0.14501 2.01059 0.12346 0.08223 0.12181 0.05061 0.04695 1.02187 -0.01973 -0.04068 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3.83714 3.86746 3.87687 6.02916 6.03344 6.04073 6.04690 6.06913 6.07486 6.09298 10.92940 5-A. -2.50468641e+00 2.91954040e-01 -3.85892415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3663 0.7421 -0.9808 6.4840 -113.6217 -142.5184 -182.7493 28.2878 -9.1024 -55.2411 32.6747 3.7781 -36.4528 28.2878 -9.1024 -55.2411 51.5251 52.1392 -34.8715 -117.4008 -69.9820 60.2923 -90.7747 2.6537 2.7851 -27.2802 -5443.5225 -2211.8672 -2071.3948 648.4028 -270.1391 99.9799 -459.8974 -30.8221 -356.6407 -1453.5350 -1537.5543 -798.7855 -242.0701 41.8007 26.4567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 5-A -1275.3496096 6.012133 0. 6.000027 5.763E-9 1.91E-5 23.2737132,23.3864113,-46.6601245,-21.2617725,-2.2546551,27.4069172 C01 [X(C15H9Fe1N5O4)] 2.5201985 0.334029 0.2112543 0.000014529 0.000000041 -0.000013161 -0.000017734 0.000011282 -0.000020399 -0.000011225 -0.000004296 -0.000008503 -0.000019692 0.000005791 0.000005311 -0.000014365 0.000000279 -0.000008830 -0.000009442 -0.000000345 -0.000038715 0.000008124 -0.000009998 -0.000040278 -0.000002735 -0.000005960 -0.000032543 0.000027757 -0.000006981 -0.000030975 -0.000012774 0.000005580 -0.000043652 0.000033087 -0.000016624 0.000002272 0.000037959 -0.000025626 0.000003066 0.000000555 -0.000008571 -0.000007639 -0.000017865 0.000003576 -0.000036323 -0.000001920 -0.000006988 -0.000047023 0.000014451 -0.000013714 -0.000040100 0.000014395 0.000005044 0.000044187 -0.000001771 0.000000818 0.000028544 -0.000007800 -0.000000924 0.000019656 0.000020765 0.000009745 0.000033149 -0.000009677 -0.000002477 0.000001896 -0.000014266 0.000011447 0.000014071 -0.000003552 0.000005866 -0.000005124 -0.000009117 0.000004561 -0.000003971 -0.000008815 0.000005535 0.000010345 -0.000003260 0.000010618 0.000019991 -0.000009037 0.000006772 0.000038572 0.000008557 -0.000002413 0.000037614 0.000010986 0.000002082 0.000048805 0.000010580 -0.000000813 0.000029693 -0.000007213 -0.000000423 -0.000011557 -0.000013434 0.000004957 -0.000014808 -0.000011483 0.000006021 0.000012852 0.000005429 0.000006139 0.000053576 370.03659999999996 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/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;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:34FeO1C3OC3C3C3C3C3C3O1O1NHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N184 CRAIGMI /home/michael/molsimp_comfiles/Fe_32a_35_VAC/Fe_32a_35_VAC.com auto generated ES64L-G09RevE.01 96 C1[X(C15H9FeN5O4)] 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 0 370.03659999999996 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/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;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:34FeO1C3OC3C3C3C3C3C3O1O1NHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Fe_32a_35_VAC/Fe_32a_35_VAC.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 56 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 55.9349393 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 0 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 -13.9100000 -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 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "Fe_32a_35_VAC_HS-f_3e-1.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 13 19 22 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 2.1135 2.2319 2.2277 1.2532 1.2928 1.5116 1.3955 1.3405 1.399 1.0837 1.3986 1.0849 1.3962 1.0837 1.512 1.3398 1.2896 1.2553 1.3898 1.3929 1.0827 1.3453 1.0844 1.3486 1.4923 1.3366 1.3479 1.3367 1.3444 1.3903 1.0847 1.3929 1.0828 1.3442 1.0852 1.3444 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 19 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 18 18 28 17 17 19 1 1 18 19 19 21 20 20 22 1 1 21 22 22 24 23 23 25 24 24 26 21 20 17 17 27 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28 22 22 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 28 29 29 19 30 30 18 20 20 21 27 27 22 26 26 21 23 23 24 31 31 25 32 32 26 33 33 25 28 27 34 34 104.5211 73.7924 125.164 119.8339 115.002 125.7763 113.0475 121.1762 118.2235 120.3318 121.4446 119.937 120.0118 120.0511 118.3071 121.3706 120.3223 125.9053 121.0813 113.0132 114.9422 119.6831 125.3746 118.8109 119.8288 121.2742 116.7335 121.4753 121.791 121.2477 122.2248 116.5273 125.4156 116.912 117.6395 116.0638 125.2515 118.6845 116.0774 118.6055 125.3167 117.0579 125.23 117.6242 121.2408 116.5791 122.1801 116.7502 121.4969 121.7526 122.6373 121.1286 116.234 116.4294 116.457 122.6705 121.1032 116.2263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 13 13 1 1 19 19 22 22 -1 -2 178.3135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8349 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 22 22 5 5 9 9 22 22 13 13 19 19 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 28 28 29 29 18 18 29 29 17 17 30 30 1 1 18 18 19 19 27 27 19 21 20 20 26 26 20 22 1 1 21 21 22 22 31 31 23 23 32 32 24 33 20 20 1 1 13 13 13 13 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 27 27 13 13 19 19 19 19 19 19 22 22 22 22 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 28 28 28 28 19 19 19 19 20 20 20 20 21 21 21 21 27 27 22 22 22 22 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 28 28 5 9 18 20 18 20 18 20 21 23 21 23 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 30 19 30 27 34 27 34 1 20 1 20 21 27 21 27 22 26 22 26 28 28 1 23 1 23 25 25 24 31 24 31 25 32 25 32 26 33 26 33 21 21 17 34 -98.8816 77.7865 82.4122 -100.7659 -101.6938 75.1281 179.7765 -2.3651 -175.3685 1.1301 2.7966 179.2953 0.6867 -179.3388 -179.4163 0.5582 179.91 -0.0152 -0.0625 -179.9876 -3.5343 179.8476 176.4415 -0.1766 0.2197 -179.8403 -179.856 0.0839 -0.1455 179.8754 179.9145 -0.0645 179.7594 -0.0917 -0.2613 179.8876 -178.9501 0.9228 0.9114 -179.2157 -176.3285 0.2557 3.8025 -179.6133 0.0141 179.8432 -179.8164 0.0128 0.0711 -179.882 179.9009 -0.0521 177.8322 -0.0121 -2.0063 -179.8506 1.7205 -178.1081 179.7504 -0.0782 0.7613 -179.0071 -179.3983 0.8333 0.1571 -179.6674 -2.8753 -179.6475 176.8756 0.1033 179.9351 0.19 -176.8814 3.1204 -0.4007 179.6011 0.3906 -179.7806 -179.6112 0.2176 -0.0839 179.8021 -179.9122 -0.0262 -0.1922 179.9166 -0.1503 179.8048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 Red2BG is reusing G-inverse. 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. 0.00339 0.00383 0.00437 0.00774 0.01013 0.01056 0.01189 0.01297 0.01516 0.01676 0.01733 0.01763 0.01972 0.02061 0.02087 0.02168 0.02346 0.02449 0.02541 0.02626 0.02781 0.02943 0.03009 0.03040 0.03081 0.03390 0.03988 0.04019 0.04346 0.04714 0.05860 0.07455 0.08606 0.10328 0.10355 0.10465 0.10867 0.11275 0.11770 0.12187 0.12603 0.12717 0.13496 0.13578 0.16047 0.17480 0.17847 0.18867 0.19084 0.19166 0.19982 0.20259 0.20585 0.20849 0.21718 0.21914 0.22505 0.22651 0.23197 0.24433 0.28125 0.28184 0.29187 0.31132 0.31512 0.36304 0.36458 0.36636 0.36719 0.36781 0.36913 0.37112 0.37273 0.37320 0.38461 0.39111 0.40618 0.41408 0.42980 0.44568 0.45362 0.45843 0.47084 0.48317 0.48620 0.49776 0.51097 0.51664 0.52246 0.53326 0.55728 0.56449 0.70254 0.71078 1.03973 1.58503 Angle between quadratic step and forces= 67.78 degrees. 1 2 0.00039034 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.99400 4.21759 4.20976 2.36826 2.44305 2.85644 2.63714 2.53317 2.64367 2.04797 2.64295 2.05010 2.63848 2.04796 2.85730 2.53183 2.43702 2.37213 2.62640 2.63212 2.04608 2.54221 2.04925 2.54853 2.81995 2.52579 2.54720 2.52594 2.54063 2.62732 2.04976 2.63222 2.04620 2.54025 2.05074 2.54057 2.05071 1.82424 1.28792 2.18452 2.09150 2.00716 2.19521 1.97305 2.11492 2.06339 2.10019 2.11961 2.09330 2.09460 2.09529 2.06485 2.11832 2.10002 2.19746 2.11327 1.97245 2.00612 2.08886 2.18820 2.07364 2.09141 2.11663 2.03738 2.12014 2.12565 2.11617 2.13322 2.03378 2.18892 2.04050 2.05320 2.02570 2.18605 2.07144 2.02593 2.07006 2.18719 2.04305 2.18568 2.05293 2.11605 2.03469 2.13244 2.03768 2.12052 2.12498 2.14042 2.11409 2.02867 2.03208 2.03256 2.14100 2.11365 2.02853 3.11216 3.17362 -1.72581 1.35763 1.43836 -1.75870 -1.77489 1.31123 3.13769 -0.04128 -3.06076 0.01972 0.04881 3.12929 0.01199 -3.13005 -3.13140 0.00974 3.14002 -0.00026 -0.00109 -3.14138 -0.06168 3.13893 3.07949 -0.00308 0.00383 -3.13881 -3.13908 0.00147 -0.00254 3.13942 3.14010 -0.00113 3.13739 -0.00160 -0.00456 3.13963 -3.12327 0.01611 0.01591 -3.12790 -3.07751 0.00446 0.06637 -3.13484 0.00025 3.13886 -3.13839 0.00022 0.00124 -3.13953 3.13986 -0.00091 3.10376 -0.00021 -0.03502 -3.13898 0.03003 -3.10857 3.13724 -0.00136 0.01329 -3.12426 -3.13109 0.01454 0.00274 -3.13579 -0.05018 -3.13544 3.08706 0.00180 3.14046 0.00332 -3.08716 0.05446 -0.00699 3.13463 0.00682 -3.13776 -3.13481 0.00380 -0.00146 3.13814 -3.14006 -0.00046 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-0.00014 -0.00016 -0.00023 0.00002 0.00011 -0.00004 0.00016 0.00003 0.00023 -0.00010 -0.00017 0.00017 0.00020 -0.00006 -0.00002 -0.00014 -0.00011 -0.00018 -0.00015 0.00020 0.00021 0.00017 0.00018 -0.00005 -0.00006 -0.00007 -0.00004 3.99399 4.21712 4.20997 2.36826 2.44302 2.85646 2.63714 2.53318 2.64365 2.04797 2.64293 2.05010 2.63850 2.04795 2.85728 2.53184 2.43707 2.37206 2.62642 2.63211 2.04608 2.54220 2.04925 2.54855 2.81997 2.52576 2.54721 2.52595 2.54063 2.62732 2.04976 2.63222 2.04620 2.54025 2.05074 2.54060 2.05071 1.82445 1.28798 2.18453 2.09149 2.00716 2.19526 1.97303 2.11490 2.06340 2.10022 2.11957 2.09332 2.09457 2.09529 2.06484 2.11832 2.10002 2.19743 2.11325 1.97250 2.00610 2.08890 2.18819 2.07371 2.09131 2.11665 2.03739 2.12013 2.12566 2.11616 2.13323 2.03379 2.18880 2.04059 2.05322 2.02567 2.18603 2.07148 2.02597 2.07002 2.18719 2.04289 2.18583 2.05292 2.11606 2.03467 2.13245 2.03768 2.12052 2.12498 2.14042 2.11410 2.02867 2.03208 2.03257 2.14101 2.11365 2.02852 3.11243 3.17360 -1.72575 1.35762 1.43841 -1.75886 -1.77476 1.31115 3.13777 -0.04142 -3.06069 0.01957 0.04890 3.12916 0.01198 -3.13007 -3.13136 0.00976 3.14001 -0.00024 -0.00108 -3.14133 -0.06172 3.13897 3.07943 -0.00306 0.00382 -3.13879 -3.13914 0.00144 -0.00254 3.13942 3.14006 -0.00116 3.13747 -0.00157 -0.00450 3.13966 -3.12330 0.01613 0.01591 -3.12784 -3.07748 0.00442 0.06636 -3.13492 0.00026 3.13888 -3.13836 0.00027 0.00130 -3.13951 3.13990 -0.00091 3.10348 -0.00027 -0.03531 -3.13906 0.03019 -3.10832 3.13720 -0.00132 0.01321 -3.12441 -3.13125 0.01432 0.00276 -3.13568 -0.05022 -3.13528 3.08710 0.00203 3.14036 0.00314 -3.08700 0.05466 -0.00705 3.13461 0.00667 -3.13788 -3.13498 0.00365 -0.00126 3.13835 -3.13989 -0.00028 -0.00341 3.14008 -0.00269 3.13815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001270 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.650118e-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 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 13 19 22 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 2.1135 2.2319 2.2277 1.2532 1.2928 1.5116 1.3955 1.3405 1.399 1.0837 1.3986 1.0849 1.3962 1.0837 1.512 1.3398 1.2896 1.2553 1.3898 1.3929 1.0827 1.3453 1.0844 1.3486 1.4923 1.3366 1.3479 1.3367 1.3444 1.3903 1.0847 1.3929 1.0828 1.3442 1.0852 1.3444 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 19 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 18 18 28 17 17 19 1 1 18 19 19 21 20 20 22 1 1 21 22 22 24 23 23 25 24 24 26 21 20 17 17 27 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28 22 22 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 28 29 29 19 30 30 18 20 20 21 27 27 22 26 26 21 23 23 24 31 31 25 32 32 26 33 33 25 28 27 34 34 104.5211 73.7924 125.164 119.8339 115.002 125.7763 113.0475 121.1762 118.2235 120.3318 121.4446 119.937 120.0118 120.0511 118.3071 121.3706 120.3223 125.9053 121.0813 113.0132 114.9422 119.6831 125.3746 118.8109 119.8288 121.2742 116.7335 121.4753 121.791 121.2477 122.2248 116.5273 125.4156 116.912 117.6395 116.0638 125.2515 118.6845 116.0774 118.6055 125.3167 117.0579 125.23 117.6242 121.2408 116.5791 122.1801 116.7502 121.4969 121.7526 122.6373 121.1286 116.234 116.4294 116.457 122.6705 121.1032 116.2263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 13 1 19 22 -1 178.3135 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 22 22 5 5 9 9 22 22 13 13 19 19 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 28 28 29 29 18 18 29 29 17 17 30 30 1 1 18 18 19 19 27 27 19 21 20 20 26 26 20 22 1 1 21 21 22 22 31 31 23 23 32 32 24 33 20 1 1 13 13 13 13 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 27 13 13 19 19 19 19 19 19 22 22 22 22 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 28 28 28 28 19 19 19 19 20 20 20 20 21 21 21 21 27 27 22 22 22 22 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 28 5 9 18 20 18 20 18 20 21 23 21 23 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 30 19 30 27 34 27 34 1 20 1 20 21 27 21 27 22 26 22 26 28 28 1 23 1 23 25 25 24 31 24 31 25 32 25 32 26 33 26 33 21 21 17 -98.8816 77.7865 82.4122 -100.7659 -101.6938 75.1281 179.7765 -2.3651 -175.3685 1.1301 2.7966 179.2953 0.6867 -179.3388 -179.4163 0.5582 179.91 -0.0152 -0.0625 -179.9876 -3.5343 179.8476 176.4415 -0.1766 0.2197 -179.8403 -179.856 0.0839 -0.1455 179.8754 179.9145 -0.0645 179.7594 -0.0917 -0.2613 179.8876 -178.9501 0.9228 0.9114 -179.2157 -176.3285 0.2557 3.8025 -179.6133 0.0141 179.8432 -179.8164 0.0128 0.0711 -179.882 179.9009 -0.0521 177.8322 -0.0121 -2.0063 -179.8506 1.7205 -178.1081 179.7504 -0.0782 0.7613 -179.0071 -179.3983 0.8333 0.1571 -179.6674 -2.8753 -179.6475 176.8756 0.1033 179.9351 0.19 -176.8814 3.1204 -0.4007 179.6011 0.3906 -179.7806 -179.6112 0.2176 -0.0839 179.8021 -179.9122 -0.0262 -0.1922 179.9166 -0.1503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.208500 0.000000 2.988251 1.253231 0.000000 2.149105 2.260115 1.292805 0.000000 2.999114 2.395880 1.511565 2.368127 0.000000 4.331782 2.951255 2.588187 3.683263 1.395516 0.000000 4.864059 4.339956 3.833394 4.758913 2.398144 1.398968 0.000000 4.341828 5.076482 4.260836 4.864047 2.756947 2.421984 1.398587 0.000000 3.013150 4.711520 3.651941 3.917007 2.335949 2.758877 2.399468 1.396221 0.000000 3.016609 5.908133 4.731271 4.624662 3.652170 4.263076 3.835618 2.590703 1.512017 0.000000 2.186003 5.869284 4.623074 4.166664 3.914627 4.862514 4.757086 3.681634 2.365138 1.289614 0.000000 4.240286 7.046515 5.909112 5.872742 4.712107 5.078495 4.341203 2.952773 2.396184 1.255275 2.261229 0.000000 2.113534 3.529854 2.380815 2.583532 1.340494 2.383524 2.752378 2.382417 1.339787 2.380159 2.580493 3.530048 0.000000 5.149748 2.717236 2.841442 4.096787 2.156265 1.083741 2.171047 3.413605 3.842207 5.344238 5.898619 6.154897 3.359819 0.000000 5.948621 5.050883 4.734548 5.753781 3.387132 2.156913 1.084864 2.156988 3.388512 4.737137 5.752187 5.052240 3.837240 2.506997 0.000000 5.165553 6.152770 5.342086 5.900446 3.840295 3.413179 2.169924 1.083731 2.156793 2.844823 4.096315 2.719191 3.358856 4.325693 2.506055 0.000000 4.508496 7.650094 6.745583 5.473220 7.337298 8.720814 9.340171 8.730463 7.347779 6.767649 5.496902 7.684683 6.593985 9.401854 10.423598 9.418759 0.000000 3.204812 6.429323 5.465385 4.224522 5.992607 7.368291 7.987353 7.412153 6.043970 5.577502 4.348634 6.577840 5.252825 8.063792 9.068318 8.136166 1.389832 0.000000 2.231852 5.788543 4.737318 3.532787 5.144475 6.515025 7.092937 6.499599 5.125379 4.695052 3.488169 5.738876 4.344399 7.253762 8.176919 7.229840 2.383527 1.345280 0.000000 3.086205 6.532298 5.517690 4.360222 5.894769 7.223275 7.751225 7.116263 5.767923 5.240261 4.063125 6.178889 5.083301 7.962481 8.816710 7.789280 2.691885 2.304750 1.348623 0.000000 3.084061 6.299321 5.285172 4.343646 5.472063 6.679895 7.117892 6.492273 5.250287 4.810634 3.852662 5.694425 4.678186 7.428946 8.133849 7.126353 4.183703 3.649742 2.411239 1.492255 0.000000 2.227708 5.295895 4.227665 3.487816 4.221649 5.373143 5.782123 5.202354 4.010837 3.792267 3.041654 4.768313 3.433776 6.150998 6.790914 5.883531 4.907398 4.022323 2.677375 2.410831 1.347919 0.000000 3.197757 5.522690 4.558757 4.156393 4.314407 5.206677 5.473066 4.945301 4.008226 3.956821 3.603285 4.763696 3.658249 5.954388 6.374586 5.542565 6.229586 5.366044 4.021430 3.648446 2.303248 1.344446 0.000000 4.502282 6.688564 5.824499 5.411040 5.631437 6.424214 6.625269 6.094892 5.267951 5.094146 4.750981 5.710721 5.028171 7.111902 7.441343 6.574203 6.872295 6.229832 4.906828 4.182370 2.690523 2.383148 1.390318 0.000000 4.935776 7.489270 6.608942 5.959460 6.610125 7.554383 7.830081 7.236205 6.258451 5.879024 5.275435 6.500840 5.931852 8.247397 8.703403 7.721509 6.282381 5.909241 4.689968 3.652260 2.278855 2.716200 2.369920 1.392913 0.000000 4.389587 7.342766 6.404636 5.533875 6.568895 7.688153 8.065960 7.430125 6.276692 5.784100 4.923994 6.516325 5.814588 8.408606 9.029046 7.984190 4.983217 4.735656 3.621062 2.433822 1.336669 2.384680 2.745860 2.401428 1.344244 0.000000 4.392330 7.704258 6.753499 5.551815 7.214101 8.550476 9.086541 8.428086 7.073798 6.446929 5.235792 7.298910 6.415686 9.268069 10.150866 9.066466 2.401908 2.745973 2.384533 1.336588 2.434746 3.621133 4.735120 4.982733 4.117383 2.773817 0.000000 4.940050 8.181779 7.266962 5.999268 7.825510 9.201732 9.785335 9.134898 7.749299 7.099665 5.827905 7.960817 7.046061 9.899781 10.866700 9.789506 1.392858 2.369246 2.715869 2.279271 3.653208 4.690011 5.908628 6.281960 5.460430 4.117499 1.344414 0.000000 5.366507 8.311496 7.464985 6.205595 8.104320 9.478279 10.116380 9.522190 8.153070 7.570173 6.312523 8.460274 7.397752 10.131243 11.192728 10.205471 1.082740 2.162265 3.367209 3.774606 5.266427 5.961182 7.291661 7.954767 7.351904 6.042290 3.382521 2.168267 0.000000 3.236559 6.144953 5.219099 4.055328 5.745502 7.083303 7.720775 7.202613 5.886019 5.524923 4.386647 6.541895 5.076218 7.748873 8.781777 7.943770 2.171395 1.084418 2.070954 3.273427 4.482114 4.594504 5.906165 6.919980 6.760851 5.664613 3.829174 3.376930 2.533428 0.000000 3.229457 5.003909 4.071624 3.969775 3.571350 4.283019 4.471950 4.026570 3.272748 3.531600 3.512481 4.331348 3.023411 5.040739 5.331808 4.648168 6.920551 5.907071 4.594488 4.481738 3.272627 2.071008 1.084689 2.171605 3.377506 3.829368 5.664788 6.760972 7.949724 6.282450 0.000000 5.359921 7.136695 6.363140 6.132646 6.048601 6.640551 6.734159 6.269312 5.655208 5.587820 5.460165 6.069004 5.549836 7.273650 7.431241 6.659475 7.954846 7.292041 5.960736 5.265163 3.773306 3.366954 2.162980 1.082800 2.167971 3.381937 6.041823 7.351525 9.037238 7.949309 2.533724 0.000000 6.017250 8.460247 7.631014 6.998693 7.639111 8.531106 8.772436 8.180484 7.260898 6.846909 6.276791 7.372901 6.986158 9.196012 9.601508 8.608655 7.022081 6.797939 5.641766 4.499824 3.249866 3.800733 3.371322 2.163505 1.085206 2.067448 4.720858 6.052828 8.065851 7.703959 4.308023 2.523762 0.000000 6.021507 9.188901 8.310281 7.037101 8.899902 10.275897 10.859145 10.193508 8.807715 8.109032 6.835525 8.917470 8.124408 10.963662 11.939101 10.826333 2.163175 3.370502 3.800382 3.250083 4.500772 5.641821 6.797417 7.021701 6.052793 4.720952 2.067498 1.085189 2.523872 4.307400 7.704137 8.065491 6.493790 0.000000 C15H9FeN5O4(5) 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 0 370.03659999999996 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/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12);(2,3)(4,5)(6,7)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.2;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:34FeO1C3OC3C3C3C3C3C3O1O1NHHHC3C3N2C3C3N2C3C3C3N2N2C3HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s20;s17s27;s17;s18;s23;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3249434 0.1547435 0.1422629 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= 10011 NPrTT= 57090 LenC2= 8456 LenP2D= 28163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 446 RedAO= T EigKep= 5.66D-04 NBF= 446 NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446 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= 467 467 470 470 470 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1275.34960964086 -1275.34960964 1 6.0121 1.214696761557e+03 -7.595185282806e+03 2.793833703293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=9991031614. IVT= 705322 IEndB= 705322 NGot= 13421772800 MDV= 3484666037 LenX= 3484666037 LenY= 3484439937 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= 99681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.0121 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 13421771564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=9990338598. 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= 99681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.46D-14 1.00D-09 XBig12= 8.70D+02 8.90D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.46D-14 1.00D-09 XBig12= 2.42D+02 1.83D+00. 102 vectors produced by pass 2 Test12= 6.46D-14 1.00D-09 XBig12= 2.36D+00 3.93D-01. 102 vectors produced by pass 3 Test12= 6.46D-14 1.00D-09 XBig12= 2.91D-02 2.67D-02. 102 vectors produced by pass 4 Test12= 6.46D-14 1.00D-09 XBig12= 3.41D-04 4.14D-03. 102 vectors produced by pass 5 Test12= 6.46D-14 1.00D-09 XBig12= 2.66D-06 1.24D-04. 86 vectors produced by pass 6 Test12= 6.46D-14 1.00D-09 XBig12= 1.15D-08 7.64D-06. 31 vectors produced by pass 7 Test12= 6.46D-14 1.00D-09 XBig12= 5.13D-11 4.16D-07. 3 vectors produced by pass 8 Test12= 6.46D-14 1.00D-09 XBig12= 2.10D-13 3.62D-08. 2 vectors produced by pass 9 Test12= 6.46D-14 1.00D-09 XBig12= 2.76D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 734 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 85 86 87 88 89 90 91 92 93 94 95 96 97 98 O O O O O O O O O V V V V V -0.270798 -0.270013 -0.268634 -0.265537 -0.262153 -0.257297 -0.251839 -0.239052 -0.216365 -0.100717 -0.079423 -0.076950 -0.071352 -0.067282 1.469297 2.604949 2.473381 1.622559 3.331157 6.029651 2.436684 3.668420 4.570833 1.646807 1.599658 1.820622 1.614362 1.702027 beta 85 86 87 88 89 90 91 92 93 94 95 96 97 98 O O O O O V V V V V V V V V -0.266057 -0.259504 -0.256820 -0.250906 -0.187803 -0.104485 -0.085077 -0.077090 -0.074108 -0.068002 -0.053620 -0.049586 -0.047291 -0.011679 1.458135 2.048148 2.386760 2.368239 6.276553 1.984891 2.167814 2.100784 2.150317 1.805767 5.229159 5.565386 6.088462 1.754573 1.214696761557D+03 415.032 39.564 338.298 -30.720 3.491 274.637 482.458 41.344 387.728 -33.208 0.140 310.829 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 Fe 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 57 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 0.00002 0.00307 -0.00073 0.05393 -0.00319 0.00187 -0.00151 0.00195 -0.00314 -0.00098 0.05573 0.00268 0.06976 0.00031 0.00021 0.00031 0.00050 0.00047 0.03545 -0.00020 -0.00041 0.06061 -0.00121 0.00055 0.00086 0.00001 -0.00011 0.00089 0.00012 0.00043 0.00047 0.00016 -0.00005 -0.00008 0.00074 -0.46511 -0.20500 -8.17267 -0.89741 0.52444 -0.42316 0.54906 -0.88373 -0.27620 -8.44517 -0.40639 5.63467 0.34599 0.23045 0.34136 0.14185 0.13157 2.86379 -0.05531 -0.11399 4.89621 -0.33928 0.15580 0.24082 0.00074 -0.00925 0.25043 0.13690 0.48117 0.52632 0.17784 -0.05543 -0.08569 0.00026 -0.16596 -0.07315 -2.91621 -0.32022 0.18713 -0.15100 0.19592 -0.31534 -0.09856 -3.01345 -0.14501 2.01059 0.12346 0.08223 0.12180 0.05061 0.04695 1.02187 -0.01973 -0.04067 1.74709 -0.12106 0.05559 0.08593 0.00026 -0.00330 0.08936 0.04885 0.17169 0.18781 0.06346 -0.01978 -0.03058 0.00025 -0.15514 -0.06838 -2.72611 -0.29934 0.17493 -0.14115 0.18315 -0.29478 -0.09213 -2.81701 -0.13556 1.87952 0.11541 0.07687 0.11386 0.04731 0.04389 0.95526 -0.01845 -0.03802 1.63320 -0.11317 0.05197 0.08033 0.00025 -0.00308 0.08354 0.04567 0.16050 0.17556 0.05932 -0.01849 -0.02858 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 -0.851447 0.011732 0.015979 -0.122739 0.035243 0.011818 0.015331 0.009967 0.027538 0.007313 -0.136331 0.009497 0.170087 0.006459 0.004387 0.004870 0.012796 0.018721 0.133605 0.031190 0.015677 -0.031882 -0.017950 -0.004710 -0.003126 0.007754 0.016359 0.007501 0.004802 0.004722 -0.013210 -0.003653 -0.000805 0.005659 -0.069207 -0.008763 -0.016240 0.027928 -0.025620 -0.006302 -0.009038 -0.002810 -0.011413 -0.002865 0.016235 0.000061 -0.076484 -0.004279 -0.002137 -0.001517 -0.004593 -0.007481 -0.065629 -0.016608 -0.002275 0.069687 0.023154 0.007947 0.003596 0.000385 -0.007354 -0.005468 -0.001562 0.005815 0.018519 0.004968 0.002227 -0.002884 0.920654 -0.002969 0.000262 0.094811 -0.009622 -0.005515 -0.006293 -0.007157 -0.016125 -0.004447 0.120095 -0.009558 -0.093603 -0.002180 -0.002250 -0.003353 -0.008203 -0.011240 -0.067976 -0.014582 -0.013403 -0.037806 -0.005203 -0.003237 -0.000470 -0.008139 -0.009004 -0.002033 -0.003240 -0.010537 -0.005309 -0.001316 -0.001422 -0.002776 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 -0.569976 -0.001433 -0.010789 -0.065685 0.000485 -0.000902 0.006796 0.006403 0.028576 0.023633 0.018518 0.020237 0.059296 -0.000982 0.001621 0.005091 0.005651 0.019753 0.026018 -0.010870 -0.022935 -0.092932 -0.001564 -0.004681 -0.005491 -0.013092 -0.003878 0.001560 0.004284 0.021593 0.010565 -0.000783 -0.003287 0.000672 -0.241029 -0.015240 -0.027402 -0.063320 -0.026797 -0.004988 -0.004195 0.004466 0.009146 0.014968 0.038636 0.002129 -0.019917 -0.004854 -0.000680 0.002952 -0.003114 -0.011449 -0.012805 0.007231 0.012625 0.049476 0.001121 0.002783 0.003232 0.006660 0.002810 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 5-A -1275.3496096 6.012133 0. 6.000027 3.195E-9 1.91E-5 0.2311091 0.2516581 C01 [X(C15H9Fe1N5O4)] 2.5202005 0.3340308 0.2112541 2.2721605 0.1561934 0.0092687 0.0867338 1.8209161 -0.290975 -0.062766 -0.3052644 2.189676 -1.2096986 -0.0563954 0.4366259 -0.1339494 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