Gaussian 09 GINC-N179 CRAIGMI /home/michael/molsimp_comfiles/Mn_3a1_30_OOH/Mn_3a1_30_OOH.com auto generated ES64L-G09RevE.01 18-Apr-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 117 117 C1[X(C17H14MnN3O6)] C1[X(C17H14MnN3O6)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) 397.13644899999986 0 5 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;23,22,24,21,25,20;34,33,35,32,36,31;1;17,18/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:41MnO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s20s24;s21;s22;s23;s24;s25;s1;s31;s32;s33;s34;s31s35;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/78939/Gau-14074.inp" -scrdir="/localscratch/78939/" chk=Mn_3a1_30_OOH_HS.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/Mn_3a1_30_OOH/Mn_3a1_30_OOH.com auto ge 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 55 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 16 16 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 18 20 20 21 21 22 22 23 23 24 24 25 31 31 32 32 33 33 34 34 35 35 36 13 17 20 31 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 19 21 25 22 26 23 27 24 28 25 29 30 32 36 33 37 34 38 35 39 36 40 41 2.1 2.08 2.1 2.1 1.2202 1.2768 1.5088 1.3992 1.3425 1.399 1.0824 1.4002 1.0822 1.404 1.0827 1.4488 1.3435 1.347 1.2207 1.4205 0.97 1.3696 1.3714 1.4004 1.0804 1.3929 1.0823 1.3897 1.083 1.3928 1.083 1.0727 1.3679 1.3712 1.4 1.0808 1.395 1.0814 1.391 1.0833 1.3917 1.0846 1.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 13 17 17 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 17 1 1 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 1 1 32 31 31 33 32 32 34 33 33 35 34 34 36 31 31 35 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 20 31 20 31 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 19 21 25 25 22 26 26 23 27 27 24 28 28 25 29 29 24 30 30 32 36 36 33 37 37 34 38 38 35 39 39 36 40 40 35 41 41 90.0 90.0 90.0 90.0 121.6545 123.1106 114.8189 124.749 114.1136 120.9812 118.3514 121.175 120.4346 119.6156 120.15 120.1398 118.7626 120.0361 121.1773 123.7927 120.2482 115.9576 115.3401 122.8293 121.1182 116.3194 114.733 121.2617 109.4703 117.2559 123.305 119.4374 120.7542 120.1377 119.1078 119.5438 120.5489 119.9072 119.5626 120.6187 119.8183 119.3564 120.5645 120.0788 121.3419 121.5035 117.154 118.6492 121.4626 119.8883 120.6064 120.0313 119.3623 119.4544 120.4907 120.0549 119.5717 120.3952 120.033 119.4644 120.2793 120.2563 121.0142 121.2791 117.7067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 13 20 1 13 20 1 1 1 17 1 1 17 17 31 18 17 31 18 31 17 22 31 17 22 -1 -1 -1 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 31 31 20 31 5 9 13 13 17 17 21 21 25 25 13 13 17 17 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 1 1 25 25 1 1 21 21 20 20 26 26 21 21 27 27 22 22 28 28 23 23 29 29 1 1 36 36 1 1 32 32 31 31 37 37 32 32 38 38 33 33 39 39 34 34 40 40 1 1 1 1 1 1 13 13 1 1 1 1 20 20 20 20 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 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 13 13 13 13 18 18 18 18 20 20 20 20 31 31 31 31 31 31 31 31 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 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 32 32 32 32 36 36 36 36 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 5 9 5 9 19 19 19 19 21 25 21 25 32 36 32 36 32 36 32 36 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 22 26 22 26 24 30 24 30 23 27 23 27 24 28 24 28 25 29 25 29 20 30 20 30 33 37 33 37 35 41 35 41 34 38 34 38 35 39 35 39 36 40 36 40 31 41 31 41 74.7041 -75.2128 -105.2959 104.7872 -178.444 1.556 -103.7399 106.3432 -112.154 68.3309 67.846 -111.6691 132.2318 -47.7797 -47.2833 132.7051 -115.6142 64.3743 64.3858 -115.6257 -6.1494 178.3728 166.5485 -8.9293 -172.0157 5.7228 3.1692 -179.0923 18.0844 165.9028 -157.5819 -9.7635 2.7753 179.2449 -174.9805 1.489 -2.3884 175.8541 -178.8583 -0.6158 175.594 -3.9469 -2.6276 177.8314 -163.8461 6.5677 15.7129 -173.8734 158.4026 10.1119 -21.173 -169.4638 179.868 -0.3417 -0.5973 179.193 -179.7714 0.5176 0.7235 -178.9875 0.1173 179.9864 -179.6751 0.194 0.2454 -179.9883 -179.6245 0.1418 -0.1266 179.6874 -179.8948 -0.0808 -0.3618 179.3612 179.8232 -0.4537 179.8987 -0.0828 -0.0899 179.9286 179.8695 -0.0752 -0.1422 179.9131 0.2345 -179.8586 -179.7838 0.1231 -0.1478 179.8931 179.9449 -0.0142 -0.0775 179.9528 179.8818 -0.0879 0.226 -179.8273 -179.8043 0.1424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 74061 LenC2= 11545 LenP2D= 36659. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 499 RedAO= T EigKep= 1.98D-04 NBF= 499 NBsUse= 499 1.00D-06 EigRej= -1.00D+00 NBFU= 499 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00228 0.00298 0.00691 0.00828 0.01152 0.01298 0.01597 0.01769 0.01815 0.01863 0.01935 0.02060 0.02074 0.02085 0.02091 0.02096 0.02103 0.02111 0.02125 0.02134 0.02142 0.02143 0.02177 0.02184 0.02185 0.02197 0.02201 0.02207 0.02216 0.02240 0.02583 0.02682 0.04210 0.06425 0.06813 0.07877 0.08185 0.09370 0.10450 0.11550 0.11932 0.13327 0.14004 0.15016 0.15807 0.15921 0.15985 0.15993 0.15997 0.16001 0.16002 0.16003 0.16026 0.16030 0.16086 0.16178 0.16412 0.18065 0.19210 0.21903 0.21971 0.22010 0.22078 0.22172 0.23034 0.23551 0.23731 0.24192 0.24361 0.24857 0.25421 0.26799 0.28535 0.30259 0.32077 0.34174 0.34970 0.35444 0.35608 0.35630 0.35650 0.35678 0.35712 0.35723 0.35733 0.35828 0.35977 0.36109 0.37175 0.37691 0.39633 0.41514 0.42140 0.42383 0.43631 0.44271 0.44830 0.45509 0.45769 0.46201 0.46277 0.46916 0.47159 0.49743 0.50256 0.50607 0.50857 0.51609 0.52879 0.53552 0.56986 0.70446 0.85660 0.91187 0.97689 1.02592 RFO step: Lambda=-3.05022359D-09. 1 2 0.00024968 0.00000004 0.00000003 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 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.91593 3.53278 4.10830 4.01884 2.36694 2.42962 2.85780 2.63421 2.54218 2.64007 2.04760 2.64047 2.04970 2.63608 2.04722 2.86293 2.54104 2.43011 2.36800 2.71627 1.84755 2.55172 2.54859 2.62880 2.04794 2.63938 2.04848 2.63785 2.05044 2.63066 2.04846 2.04643 2.55216 2.55020 2.62901 2.04779 2.63949 2.04846 2.63861 2.05042 2.62964 2.04835 2.04776 1.58394 1.57271 1.56024 1.56576 2.19794 2.08730 1.99794 2.17598 1.99581 2.11140 2.07037 2.08811 2.12470 2.08856 2.09667 2.09795 2.07213 2.12176 2.08929 2.17662 2.10890 1.99761 2.00343 2.08043 2.19930 2.07917 2.08858 2.11496 1.78937 2.02738 2.17823 2.07753 2.13180 2.03007 2.12129 2.07513 2.08712 2.12093 2.07479 2.10420 2.10419 2.07667 2.12106 2.08546 2.13044 2.03824 2.11448 2.06837 2.13209 2.08250 2.12749 2.02954 2.12615 2.07588 2.08675 2.12056 2.07668 2.10317 2.10334 2.07588 2.12071 2.08659 2.12785 2.03217 2.12316 3.13847 3.12600 3.20016 3.15494 3.10127 4.41764 1.51039 -1.66367 -1.67173 1.43740 2.83766 -0.25985 -1.88990 1.02762 -2.24122 0.88917 0.91384 -2.23896 2.03105 -1.08931 -1.10002 2.06281 -2.00289 1.16158 1.12535 -1.99337 0.05345 -3.08803 -3.08550 0.05621 3.13362 -0.00570 -0.00809 3.13577 -0.03024 -3.13887 3.11146 0.00283 0.00554 -3.13740 -3.13837 0.00188 0.00195 3.14001 -3.13830 -0.00024 3.12265 -0.00738 -0.01547 3.13768 -3.07366 0.06042 0.05703 -3.09208 -3.10339 0.00506 0.04865 -3.12609 3.12825 -0.01916 -0.00283 3.13295 -3.12849 0.02046 0.00161 -3.13263 0.00232 3.14020 -3.13315 0.00472 -0.00058 3.13837 -3.13837 0.00057 -0.00057 3.13898 -3.13951 0.00004 0.00007 3.13399 -3.13952 -0.00560 -3.13336 0.01285 -0.01398 3.13224 3.13186 -0.00876 0.01332 -3.12730 0.00474 -3.13666 3.14145 0.00006 0.00522 -3.13923 -3.13658 0.00216 -0.00584 3.13600 3.13861 -0.00273 -0.00345 3.13713 3.13790 -0.00471 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00014 -0.00013 -0.00003 -0.00002 0.00014 0.00014 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 0.00014 -0.00010 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00007 0.00006 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00005 0.00014 0.00002 -0.00008 0.00010 0.00011 0.00006 0.00002 -0.00002 -0.00057 -0.00051 -0.00040 -0.00046 0.00010 0.00005 0.00012 0.00007 0.00046 0.00031 0.00042 0.00026 0.00034 0.00023 0.00033 0.00021 0.00007 0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00004 0.00006 0.00002 0.00004 0.00003 -0.00002 0.00005 -0.00000 -0.00007 -0.00007 -0.00002 -0.00003 0.00007 0.00007 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00016 -0.00013 -0.00005 -0.00002 0.00016 0.00015 0.00005 0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 3.91587 3.53276 4.10844 4.01874 2.36694 2.42963 2.85780 2.63421 2.54219 2.64007 2.04760 2.64046 2.04970 2.63608 2.04722 2.86294 2.54104 2.43011 2.36801 2.71628 1.84754 2.55172 2.54859 2.62880 2.04794 2.63938 2.04848 2.63785 2.05044 2.63067 2.04847 2.04642 2.55215 2.55019 2.62901 2.04779 2.63949 2.04846 2.63861 2.05042 2.62964 2.04835 2.04776 1.58391 1.57269 1.56022 1.56582 2.19794 2.08731 1.99794 2.17599 1.99581 2.11139 2.07037 2.08811 2.12470 2.08857 2.09667 2.09795 2.07214 2.12175 2.08929 2.17663 2.10889 1.99761 2.00344 2.08042 2.19930 2.07914 2.08860 2.11497 1.78938 2.02737 2.17825 2.07751 2.13182 2.03007 2.12128 2.07513 2.08711 2.12094 2.07479 2.10420 2.10419 2.07667 2.12106 2.08545 2.13045 2.03824 2.11447 2.06830 2.13215 2.08251 2.12749 2.02954 2.12615 2.07587 2.08675 2.12056 2.07668 2.10316 2.10333 2.07588 2.12071 2.08659 2.12784 2.03218 2.12316 3.13851 3.12604 3.20030 3.15496 3.10119 4.41774 1.51049 -1.66361 -1.67171 1.43738 2.83710 -0.26036 -1.89029 1.02716 -2.24112 0.88922 0.91395 -2.23889 2.03151 -1.08900 -1.09960 2.06307 -2.00254 1.16181 1.12568 -1.99315 0.05351 -3.08798 -3.08547 0.05623 3.13361 -0.00571 -0.00809 3.13577 -0.03027 -3.13884 3.11142 0.00285 0.00552 -3.13740 -3.13839 0.00187 0.00196 3.14001 -3.13829 -0.00025 3.12264 -0.00737 -0.01547 3.13770 -3.07362 0.06048 0.05706 -3.09204 -3.10335 0.00505 0.04869 -3.12609 3.12818 -0.01924 -0.00285 3.13292 -3.12842 0.02054 0.00162 -3.13261 0.00234 3.14021 -3.13313 0.00474 -0.00057 3.13837 -3.13836 0.00057 -0.00058 3.13897 -3.13952 0.00003 0.00007 3.13398 -3.13952 -0.00561 -3.13353 0.01272 -0.01403 3.13222 3.13202 -0.00861 0.01337 -3.12727 0.00475 -3.13663 3.14143 0.00005 0.00524 -3.13921 -3.13657 0.00217 -0.00586 3.13599 3.13859 -0.00274 -0.00346 3.13713 3.13788 -0.00472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001384 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.865376e-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 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 18 20 20 21 21 22 22 23 23 24 24 25 31 31 32 32 33 33 34 34 35 35 36 13 17 20 31 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 19 21 25 22 26 23 27 24 28 25 29 30 32 36 33 37 34 38 35 39 36 40 41 2.0722 1.8695 2.174 2.1267 1.2525 1.2857 1.5123 1.394 1.3453 1.3971 1.0835 1.3973 1.0847 1.395 1.0833 1.515 1.3447 1.286 1.2531 1.4374 0.9777 1.3503 1.3487 1.3911 1.0837 1.3967 1.084 1.3959 1.085 1.3921 1.084 1.0829 1.3505 1.3495 1.3912 1.0836 1.3968 1.084 1.3963 1.085 1.3915 1.0839 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 13 17 17 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 17 1 1 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 1 1 32 31 31 33 32 32 34 33 33 35 34 34 36 31 31 35 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 20 31 20 31 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 19 21 25 25 22 26 26 23 27 27 24 28 28 25 29 29 24 30 30 32 36 36 33 37 37 34 38 38 35 39 39 36 40 40 35 41 41 90.7528 90.1096 89.395 89.7115 125.9329 119.5934 114.4735 124.6744 114.3514 120.9742 118.6236 119.64 121.7364 119.6658 120.1304 120.2037 118.7246 121.5679 119.7072 124.711 120.8312 114.4548 114.788 119.1998 126.0106 119.1279 119.6671 121.1783 102.5231 116.1601 124.8033 119.0335 122.1434 116.3146 121.5411 118.8962 119.5829 121.5205 118.877 120.5616 120.5612 118.9842 121.5278 119.4879 122.0655 116.7826 121.1505 118.5091 122.1598 119.3182 121.8962 116.284 121.8193 118.939 119.5618 121.4992 118.9849 120.5025 120.5124 118.9392 121.5078 119.553 121.9171 116.4348 121.6481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 13 20 1 13 20 1 1 17 1 1 17 31 18 17 31 31 17 22 31 17 -1 -1 -1 -2 -2 179.8212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1065 183.3558 180.765 177.6899 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 20 20 31 31 20 31 5 9 13 13 17 17 21 21 25 25 13 13 17 17 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 1 1 25 25 1 1 21 21 20 20 26 26 21 21 27 27 22 22 28 28 23 23 29 29 1 1 36 36 1 1 32 32 31 31 37 37 32 32 38 38 33 33 39 39 34 34 40 1 1 1 1 1 1 13 13 1 1 1 1 20 20 20 20 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 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 13 13 13 13 18 18 18 18 20 20 20 20 31 31 31 31 31 31 31 31 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 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 32 32 32 32 36 36 36 36 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 5 9 5 9 19 19 19 19 21 25 21 25 32 36 32 36 32 36 32 36 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 22 26 22 26 24 30 24 30 23 27 23 27 24 28 24 28 25 29 25 29 20 30 20 30 33 37 33 37 35 41 35 41 34 38 34 38 35 39 35 39 36 40 36 40 31 41 31 86.5387 -95.3212 -95.7832 82.3569 162.5862 -14.888 -108.2831 58.8784 -128.4127 50.9455 52.3589 -128.2829 116.3704 -62.4127 -63.0265 118.1904 -114.7571 66.5535 64.478 -114.2115 3.0623 -176.9312 -176.7861 3.2204 179.5434 -0.3268 -0.4634 179.6664 -1.7329 -179.8439 178.2733 0.1622 0.3172 -179.7595 -179.8154 0.1079 0.1118 179.9093 -179.8114 -0.0139 178.9149 -0.4227 -0.8865 179.7759 -176.1075 3.4618 3.2676 -177.163 -177.811 0.2901 2.7872 -179.1118 179.2353 -1.0981 -0.162 179.5047 -179.2491 1.1725 0.0921 -179.4864 0.1332 179.9201 -179.5162 0.2707 -0.033 179.8151 -179.8156 0.0325 -0.0324 179.8504 -179.8805 0.0023 0.004 179.5642 -179.8812 -0.321 -179.5285 0.7365 -0.801 179.464 179.4426 -0.5021 0.7634 -179.1813 0.2713 -179.7171 179.9917 0.0032 0.2989 -179.8646 -179.7128 0.1236 -0.3343 179.6798 179.8292 -0.1566 -0.1976 179.7442 179.7885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 26 27 28 29 30 37 38 39 40 41 6-31g(d,p) 3 5 6 7 8 9 10 21 22 23 24 25 32 33 34 35 36 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 11 12 17 18 6-31+g(d) 13 20 31 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 384 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 41 41 41 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.13644899999986 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;23,22,24,21,25,20;34,33,35,32,36,31;1;17,18/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:41MnO1C3OC3C3C3C3C3C3OO1NHHHOOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s20s24;s21;s22;s23;s24;s25;s1;s31;s32;s33;s34;s31s35;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.146395 0.000000 2.977157 1.220188 0.000000 2.172686 2.180443 1.276815 0.000000 2.951653 2.403510 1.508843 2.350357 0.000000 4.256774 2.977933 2.577057 3.651755 1.399242 0.000000 4.773447 4.362456 3.824062 4.729587 2.402967 1.398997 0.000000 4.241737 5.081672 4.250038 4.836352 2.756110 2.419503 1.400242 0.000000 2.928481 4.711221 3.652225 3.904853 2.340817 2.767683 2.413261 1.403997 0.000000 2.976517 5.870691 4.715203 4.623774 3.620157 4.209980 3.770767 2.516550 1.448821 0.000000 2.158774 5.861300 4.651171 4.197055 3.938205 4.868426 4.753056 3.667060 2.363082 1.347041 0.000000 4.153631 6.994427 5.871329 5.838400 4.671037 5.027503 4.288660 2.897665 2.346691 1.220737 2.237045 0.000000 2.100000 3.531169 2.394582 2.600740 1.342496 2.386229 2.756608 2.382593 1.343535 2.368163 2.634378 3.501223 0.000000 5.080852 2.771237 2.838972 4.068923 2.167362 1.082393 2.159371 3.403217 3.848645 5.288234 5.901329 6.097172 3.367433 0.000000 5.845795 5.077518 4.720404 5.715760 3.390181 2.156232 1.082237 2.157245 3.399182 4.663895 5.735736 4.994969 3.838790 2.490978 0.000000 5.065538 6.151326 5.328181 5.872179 3.838075 3.401054 2.156515 1.082683 2.171928 2.784617 4.082028 2.684038 3.366027 4.299524 2.485599 0.000000 2.080000 5.528602 4.545052 3.375076 4.924510 6.254775 6.820738 6.235786 4.896615 4.557910 3.331182 5.558199 4.180000 6.989066 7.881600 6.967577 0.000000 3.500515 6.683624 5.803848 4.573760 6.311516 7.644469 8.228348 7.624042 6.282293 5.821016 4.523829 6.721759 5.600515 8.339607 9.283199 8.315674 1.420515 0.000000 3.931680 7.062931 6.189133 4.938011 6.730925 8.101667 8.704600 8.087338 6.709786 6.215190 4.909353 7.106809 5.994016 8.801239 9.777439 8.785973 1.969099 0.970010 0.000000 2.100000 4.451585 3.523749 3.021682 3.433511 4.378691 4.792325 4.370183 3.417294 3.565104 3.011695 4.529483 2.969848 5.083961 5.722168 5.082446 2.955740 4.082108 4.869061 0.000000 2.986646 4.229199 3.603149 3.070140 3.969638 4.866291 5.528361 5.390208 4.571939 4.901408 4.333405 5.882663 3.906195 5.328109 6.388791 6.170831 3.366974 4.237847 5.079116 1.369575 0.000000 4.325884 5.104654 4.683233 4.349239 4.963621 5.593442 6.149979 6.089507 5.492930 5.824886 5.379426 6.657930 5.017582 5.932437 6.860475 6.757576 4.583270 5.248327 6.157560 2.407968 1.400385 0.000000 4.886351 6.019778 5.506506 5.302863 5.427123 5.854361 6.105886 5.905884 5.474025 5.674880 5.395975 6.289740 5.337491 6.277232 6.709975 6.376387 5.291726 5.982697 6.920298 2.787764 2.413473 1.392892 0.000000 4.384891 6.178149 5.450689 5.269021 5.039836 5.449416 5.438599 4.976612 4.535538 4.546801 4.381184 5.021699 4.681365 6.068975 6.070745 5.312791 5.025869 5.861011 6.755250 2.409978 2.769065 2.404459 1.389691 0.000000 3.074678 5.463093 4.546971 4.262334 4.067665 4.706544 4.741558 4.118788 3.389028 3.317551 3.035513 3.977831 3.476505 5.480703 5.549570 4.576378 3.942165 4.966918 5.780821 1.371436 2.367029 2.759737 2.401892 1.392841 0.000000 3.021262 3.769712 3.271015 2.549057 4.032562 5.061001 5.936552 5.917989 5.031115 5.441213 4.782093 6.523552 4.114540 5.419623 6.831521 6.799228 3.177311 3.965908 4.715403 2.128106 1.080397 2.144835 3.387288 3.849396 3.349458 0.000000 5.143695 5.357972 5.153369 4.829468 5.653108 6.248046 6.929712 7.010449 6.453916 6.860171 6.387322 7.723955 5.869247 6.433616 7.592513 7.716593 5.218968 5.722140 6.613165 3.387517 2.161792 1.082350 2.148254 3.385916 3.842060 2.476108 0.000000 5.969246 6.843636 6.440896 6.301684 6.364215 6.657147 6.855783 6.720094 6.420989 6.627959 6.408512 7.148096 6.348843 6.989659 7.344759 7.110082 6.300391 6.887834 7.842611 3.870739 3.401031 2.156301 1.082991 2.144961 3.384593 4.288636 2.484149 0.000000 5.224518 7.087774 6.352202 6.246769 5.765442 6.011059 5.766504 5.206983 4.944890 4.831171 4.831187 5.049571 5.343109 6.652068 6.274891 5.327112 5.894802 6.694120 7.576740 3.385710 3.851941 3.391428 2.152894 1.083050 2.150607 4.932302 4.288244 2.478959 0.000000 3.197545 5.985249 4.965504 4.726665 4.221011 4.794958 4.565879 3.664937 2.921865 2.523480 2.414680 2.993099 3.373966 5.696543 5.364674 3.945502 4.215493 5.281708 6.006748 2.137535 3.350688 3.831806 3.355995 2.110569 1.072712 4.251824 4.914124 4.245713 2.425297 0.000000 2.100000 4.836174 3.759006 3.021682 3.802040 5.087957 5.605819 5.070125 3.780755 3.718781 3.011695 4.775886 2.969848 5.882470 6.665090 5.857311 2.955740 4.082108 4.003556 4.200000 4.978390 6.359892 6.985787 6.439452 5.083940 4.748390 7.089423 8.068530 7.207506 4.969862 0.000000 3.005924 6.198082 5.099923 4.345536 4.980727 6.188277 6.492449 5.729930 4.420060 3.929281 3.111215 4.750360 3.952869 7.061205 7.528322 6.338616 3.347110 4.201903 3.942070 5.002004 5.912003 7.252024 7.749671 7.062540 5.687484 5.780115 8.037677 8.823526 7.721687 5.385744 1.367885 0.000000 4.338438 7.055697 6.053278 5.373648 5.973753 7.111472 7.411392 6.697816 5.494622 5.045811 4.393215 5.735243 5.048801 7.932209 8.400146 7.263894 4.572921 5.226010 4.756778 6.378324 7.242376 8.602875 9.139015 8.454033 7.073880 7.024375 9.352233 10.215180 9.097324 6.734565 2.404388 1.399984 0.000000 4.882363 6.756930 5.918553 5.366940 5.992272 7.077462 7.529377 7.041797 5.955558 5.817954 5.320392 6.596132 5.324937 7.764099 8.477854 7.704135 5.296924 5.992654 5.493280 6.982261 7.712289 9.106444 9.768150 9.188539 7.814079 7.353381 9.775048 10.850845 9.901373 7.569468 2.782621 2.413805 1.394950 0.000000 4.363931 5.505876 4.783661 4.337409 5.031025 6.116043 6.760916 6.500638 5.482119 5.667243 5.252393 6.607272 4.621628 6.686122 7.703381 7.300429 5.044284 5.898200 5.529120 6.412840 7.000819 8.392151 9.154483 8.701404 7.369588 6.550520 8.989429 10.226892 9.489970 7.265205 2.404843 2.769874 2.407507 1.391029 0.000000 3.048929 4.392209 3.535703 3.003473 3.823758 5.035415 5.752655 5.503205 4.406942 4.691833 4.227141 5.759916 3.403153 5.652766 6.755998 6.380704 3.965684 5.009087 4.839627 5.052900 5.626735 7.013244 7.775635 7.359569 6.052648 5.212366 7.628041 8.844954 8.180402 6.032270 1.371179 2.370763 2.763990 2.403351 1.391661 0.000000 3.053510 6.767559 5.607436 4.807793 5.369256 6.547708 6.707977 5.777308 4.432125 3.623684 2.623463 4.305446 4.194652 7.490781 7.738136 6.267771 3.134632 3.891180 3.719524 4.790487 5.803830 7.061418 7.418175 6.635546 5.291170 5.823806 7.906777 8.465852 7.210089 4.893158 2.125815 1.080812 2.147550 3.390251 3.850674 3.351486 0.000000 5.162950 8.114523 7.086132 6.385151 6.931205 8.034168 8.219920 7.392618 6.204714 5.558288 4.893812 6.070919 5.919523 8.896560 9.187060 7.845713 5.200538 5.681916 5.141378 7.119452 8.041310 9.368967 9.827489 9.070685 7.703248 7.880905 10.147657 10.889793 9.642561 7.274403 3.383120 2.160056 1.081432 2.150913 3.388972 3.845397 2.478678 0.000000 5.965635 7.647638 6.880006 6.374744 6.959305 7.980107 8.408454 7.941476 6.920905 6.770400 6.324082 7.467863 6.335754 8.627868 9.313001 8.561035 6.306631 6.899572 6.315325 8.065506 8.784629 10.180757 10.851385 10.263924 8.886051 8.397889 10.833421 11.934060 10.962531 8.613046 3.865905 3.400275 2.156049 1.083288 2.148689 3.387179 4.290776 2.484665 0.000000 5.200161 5.580169 5.067881 4.777557 5.435692 6.409099 7.150849 7.071850 6.184787 6.538920 6.222031 7.485837 5.260726 6.832146 8.025124 7.905883 5.925248 6.752058 6.370025 7.172751 7.648422 9.019535 9.850791 9.476416 8.180711 7.114357 9.542876 10.906904 10.292997 8.132306 3.384524 3.854410 3.394081 2.152410 1.084634 2.152737 4.935219 4.290538 2.480104 0.000000 3.148521 3.414289 2.712626 2.357958 3.270482 4.452029 5.376297 5.380386 4.422407 5.003010 4.655882 6.137878 3.234099 4.915913 6.345205 6.355055 4.250479 5.348587 5.297460 4.907392 5.294634 6.638498 7.489545 7.212312 5.993909 4.791248 7.165998 8.528731 8.086498 6.115330 2.136322 3.352970 3.837930 3.362702 2.116852 1.074293 4.250295 4.919361 4.255257 2.437705 0.000000 C17H14MnN3O6(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 0 0 0 0 0 0 0 397.13644899999986 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9.282636 7.908444 7.349078 9.807690 10.944352 9.984830 7.582786 2.781712 2.401445 1.396759 0.000000 4.386316 5.631348 4.912211 4.584020 4.924145 5.684911 6.134664 5.907781 5.180236 5.445869 5.227357 6.229641 4.662283 6.199361 6.932046 6.562050 4.935432 4.600696 3.951503 6.525540 7.141378 8.522779 9.271579 8.781605 7.437610 6.648799 9.106981 10.347172 9.538135 7.213210 2.396504 2.746560 2.406387 1.396292 0.000000 3.065813 4.529463 3.666472 3.246787 3.740385 4.701613 5.278873 5.050163 4.164558 4.523805 4.214907 5.491560 3.439758 5.283535 6.191961 5.831670 3.819988 3.611161 3.181410 5.167061 5.779487 7.154458 7.895783 7.434615 6.111071 5.329701 7.760934 8.968416 8.220013 5.961212 1.349507 2.330240 2.746488 2.401333 1.391547 0.000000 2.983609 6.787320 5.592100 4.861146 5.228120 6.278933 6.346029 5.402443 4.175820 3.344080 2.518751 3.994233 4.094195 7.211733 7.327264 5.804546 3.010059 3.762360 3.310265 4.750229 5.642063 6.915010 7.372182 6.679993 5.361072 5.509932 7.684008 8.421486 7.300706 4.994428 2.072293 1.083645 2.167827 3.399162 3.829166 3.289532 0.000000 5.151596 8.212679 7.165653 6.563878 6.811922 7.655528 7.641971 6.797998 5.870316 5.215592 4.788359 5.544807 5.897315 8.489738 8.476983 7.063422 5.130232 5.363505 4.558085 7.140989 7.968737 9.294868 9.830030 9.140284 7.793487 7.677432 10.000351 10.890200 9.740724 7.359147 3.366544 2.144430 1.084000 2.169832 3.401787 3.829788 2.497458 0.000000 5.992678 7.776990 7.010930 6.625377 6.846790 7.510898 7.690983 7.244923 6.571315 6.475124 6.270311 6.954162 6.370646 8.099577 8.403579 7.653462 6.244237 6.000849 5.149264 8.163459 8.863820 10.252878 10.944719 10.358780 8.981361 8.398906 10.867779 12.028605 11.046357 8.627721 3.866741 3.391258 2.160262 1.085035 2.159945 3.391273 4.310673 2.513895 0.000000 5.207377 5.682039 5.181156 5.005764 5.308718 5.923378 6.460929 6.440344 5.871619 6.322369 6.192445 7.102271 5.296429 6.268058 7.161998 7.122598 5.803533 5.304771 4.694504 7.278463 7.813104 9.172498 9.967052 9.531886 8.217652 7.265174 9.699978 11.027741 10.303280 8.029680 3.365882 3.829795 3.401857 2.169451 1.083942 2.144588 4.911721 4.320750 2.513699 0.000000 3.077968 3.519718 2.794548 2.523667 3.146421 4.113153 4.934658 4.968955 4.181769 4.843121 4.598757 5.905207 3.216314 4.541042 5.833226 5.877441 4.015562 3.681585 3.487463 4.949130 5.431802 6.758956 7.549267 7.188646 5.940501 4.946993 7.307619 8.594087 8.010101 5.905598 2.073030 3.290796 3.829178 3.397909 2.166349 1.083629 4.141599 4.911839 4.309118 2.494846 0.000000 C17H14MnN3O6(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 0 0 0 0 0 0 0 397.13644899999986 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;23,22,24,21,25,20;34,33,35,32,36,31;1;17,18/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:41MnO1C3O1C3C3C3C3C3C3O1O1NHHHOOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s20s24;s21;s22;s23;s24;s25;s1;s31;s32;s33;s34;s31s35;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2390291 0.1663139 0.1489733 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= 521 521 521 521 525 MxSgAt= 41 MxSgA2= 41. 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 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= 13530 NPrTT= 74061 LenC2= 11534 LenP2D= 36735. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 499 RedAO= T EigKep= 1.86D-04 NBF= 499 NBsUse= 499 1.00D-06 EigRej= -1.00D+00 NBFU= 499 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= 517 517 519 522 522 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1374.10715489067 -1374.91051878824 -0.803363897570 -1370.93000846544 3.980510322803 -1373.10522406911 -2.175215603665 -1375.71502184200 -2.609797772895 -1375.72026418261 -0.005242340607 -1375.85980405870 -0.139539876094 -1375.86240849532 -0.002604436612 -1375.86529826604 -0.002889770722 -1375.86576732614 -0.000469060104 -1375.86589887952 -0.000131553380 -1375.86595624911 -0.000057369586 -1375.86597606356 -0.000019814448 -1375.86598876614 -0.000012702580 -1375.86599172700 -0.000002960864 -1375.86599331893 -0.000001591928 -1375.86599385118 -0.000000532251 -1375.86599417200 -0.000000320826 -1375.86599425378 -0.000000081781 -1375.86599426263 -0.000000008843 -1375.86599426380 -0.000000001171 -1375.86599426503 -0.000000001232 -1375.86599426570 -0.000000000674 -1375.86599426615 -0.000000000445 -1375.86599426640 -0.000000000253 -1375.86599426650 -0.000000000103 -1375.86599426651 -0.000000000009 -1375.86599426651 0.000000000004 -1375.86599426654 -0.000000000025 -1375.86599427 29 6.0898 1.319031789028e+03 -8.729075877960e+03 3.273414518617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 873767 IEndB= 873767 NGot= 13421772800 MDV= 13421184688 LenX= 13421184688 LenY= 13420903258 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. Fock matrices will be formed incrementally for 20 cycles. 6.0898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Mn O C O C C C C C C O O N H H H O O H N C C C C C H H H H H N C C C C C H H H H H 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 17 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00002 0.00267 -0.00232 0.04459 0.00062 -0.00190 0.00281 -0.00190 0.00080 -0.00212 0.04261 0.00247 0.07100 0.00047 -0.00041 0.00044 0.12808 0.02598 0.00157 -0.06129 0.00251 -0.00284 0.00211 -0.00326 0.00118 -0.00101 -0.00037 -0.00045 -0.00038 -0.00098 -0.07245 0.00220 -0.00331 0.00218 -0.00360 0.00139 -0.00115 -0.00047 -0.00047 -0.00047 -0.00108 0.00647 -0.40484 -0.65112 -6.75702 0.17321 -0.53407 0.79077 -0.53473 0.22362 -0.59599 -6.45766 -0.37506 5.73520 0.52461 -0.45811 0.49267 -19.40986 -3.93708 1.74914 -4.95075 0.70412 -0.79794 0.59303 -0.91693 0.33092 -1.12412 -0.41761 -0.50316 -0.42016 -1.09155 -5.85208 0.61928 -0.93115 0.61361 -1.01082 0.39183 -1.28067 -0.52515 -0.52900 -0.52185 -1.20565 0.00231 -0.14446 -0.23234 -2.41107 0.06181 -0.19057 0.28217 -0.19080 0.07979 -0.21266 -2.30425 -0.13383 2.04646 0.18719 -0.16347 0.17580 -6.92592 -1.40485 0.62414 -1.76655 0.25125 -0.28472 0.21161 -0.32718 0.11808 -0.40111 -0.14901 -0.17954 -0.14993 -0.38949 -2.08817 0.22097 -0.33226 0.21895 -0.36068 0.13982 -0.45697 -0.18739 -0.18876 -0.18621 -0.43021 0.00216 -0.13504 -0.21719 -2.25390 0.05778 -0.17815 0.26377 -0.17837 0.07459 -0.19880 -2.15404 -0.12511 1.91306 0.17499 -0.15281 0.16434 -6.47443 -1.31327 0.58345 -1.65139 0.23487 -0.26616 0.19782 -0.30586 0.11038 -0.37497 -0.13930 -0.16784 -0.14015 -0.36410 -1.95204 0.20657 -0.31060 0.20468 -0.33717 0.13070 -0.42718 -0.17517 -0.17646 -0.17407 -0.40216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -1.517218 -0.004702 -0.022990 -0.056781 -0.012428 -0.009546 0.006514 -0.009740 -0.013004 -0.024093 -0.033630 0.002818 -0.039604 -0.002787 -0.001157 -0.003060 0.045977 -0.082099 0.003484 -0.028310 0.021082 0.006320 0.004081 0.006099 0.020113 0.008052 0.005636 0.005569 0.006408 0.014462 -0.061919 0.024513 0.006339 0.003582 0.004177 0.016377 0.017272 0.006814 0.005531 0.005307 0.006993 0.710861 0.007188 0.005970 -0.085364 0.021210 0.011906 0.005480 0.012396 0.023478 0.009186 -0.076146 0.000412 0.127852 0.004673 0.004928 0.005027 -0.250857 0.067701 0.012262 0.001986 -0.004543 -0.005347 0.003657 -0.006077 -0.006466 -0.009963 -0.002735 -0.002345 -0.003615 -0.015999 0.022472 -0.008554 -0.005932 0.003823 -0.004509 -0.002336 -0.017699 -0.003775 -0.002346 -0.002512 -0.008620 0.806357 -0.002486 0.017020 0.142146 -0.008782 -0.002360 -0.011994 -0.002656 -0.010474 0.014907 0.109776 -0.003231 -0.088247 -0.001886 -0.003771 -0.001967 0.204879 0.014398 -0.015746 0.026324 -0.016539 -0.000973 -0.007738 -0.000022 -0.013647 0.001911 -0.002902 -0.003224 -0.002794 0.001537 0.039447 -0.015959 -0.000407 -0.007405 0.000332 -0.014040 0.000428 -0.003039 -0.003185 -0.002795 0.001626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -0.402266 0.022946 -0.010622 0.011787 -0.007421 -0.010255 0.001922 -0.010089 -0.007529 -0.007290 0.019210 0.030240 -0.099568 -0.004296 -0.003828 -0.004112 0.081960 -0.008486 -0.015842 -0.018325 0.012325 0.004251 -0.000349 0.000851 -0.001084 0.016442 0.003326 0.001555 0.000359 -0.004481 -0.002899 -0.000790 -0.000372 0.000647 0.003498 0.009644 -0.006361 0.000323 0.001494 0.003188 0.014785 -0.087230 0.005923 -0.008160 -0.024128 -0.012596 -0.003278 0.000523 0.002670 0.011880 0.006003 -0.016738 -0.001201 -0.000439 -0.002023 0.000010 0.001766 -0.002885 -0.005137 0.000553 0.007685 -0.015437 -0.003179 -0.001228 0.004879 0.012970 -0.026331 -0.003698 -0.000034 0.003572 0.024485 -0.003393 -0.011682 -0.003744 0.001103 0.003356 0.013821 -0.028300 -0.003488 0.000233 0.003529 0.022500 0.024339 0.010064 0.027248 0.059082 0.022818 0.005913 0.000344 -0.005955 -0.022225 -0.028007 -0.066193 -0.004785 0.002379 0.004334 0.000035 -0.004414 -0.005650 -0.020402 -0.000383 -0.008284 0.001267 -0.003657 0.005887 -0.002211 0.005125 -0.014084 -0.001060 0.000279 0.000295 -0.002967 0.010678 -0.006915 0.002432 -0.006204 0.004007 -0.001234 0.003566 -0.000395 -0.000261 0.001007 0.012646 0.9846 0.1717 0.0341 -0.1211 0.8087 -0.5756 -0.1264 0.5625 0.8171 -1.5904 0.7538 0.8366 -209.841 99.457 110.384 -74.876 35.489 39.388 -69.995 33.175 36.82 1 Mn 55 0.7751 -0.6261 0.0851 -0.279 -0.2183 0.9352 0.5669 0.7486 0.3438 -0.0226 -0.0066 0.0292 1.634 0.478 -2.112 0.583 0.17 -0.754 0.545 0.159 -0.705 2 O 17 0.9409 0.3368 -0.0345 -0.2751 0.7011 -0.6579 -0.1974 0.6285 0.7523 -0.0265 -0.0154 0.0419 -3.555 -2.071 5.626 -1.269 -0.739 2.007 -1.186 -0.691 1.877 3 C 13 -0.3393 0.9071 -0.249 0.9358 0.3525 0.009 -0.0959 0.2299 0.9685 -0.106 -0.0526 0.1586 7.669 3.804 -11.474 2.737 1.357 -4.094 2.558 1.269 -3.827 4 O 17 0.557 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7.237 2.444 -9.681 2.582 0.872 -3.454 2.414 0.815 -3.229 11 O 17 -0.6842 0.7221 0.1025 0.1554 0.007 0.9878 0.7126 0.6918 -0.117 -0.0289 -0.0035 0.0324 2.092 0.25 -2.342 0.747 0.089 -0.836 0.698 0.083 -0.781 12 O 17 -0.2142 -0.1093 0.9706 0.8809 0.4078 0.2404 -0.4221 0.9065 0.0089 -0.0884 -0.0858 0.1742 -3.41 -3.31 6.72 -1.217 -1.181 2.398 -1.137 -1.104 2.242 13 N 14 0.9171 0.3955 0.0495 0.1208 -0.3941 0.9111 -0.3798 0.8296 0.4093 -0.0047 -0.004 0.0088 -2.534 -2.15 4.683 -0.904 -0.767 1.671 -0.845 -0.717 1.562 14 H 1 -0.0279 -0.0163 0.9995 0.9002 0.4343 0.0322 -0.4346 0.9006 0.0026 -0.0038 -0.003 0.0068 -2.012 -1.602 3.615 -0.718 -0.572 1.29 -0.671 -0.534 1.206 15 H 1 0.9039 0.4185 0.0888 -0.2436 0.3327 0.911 -0.3517 0.8451 -0.4026 -0.0048 -0.0041 0.0088 -2.556 -2.161 4.717 -0.912 -0.771 1.683 -0.853 -0.721 1.574 16 H 1 -0.2495 0.9683 0.01 0.968 0.2491 0.0305 -0.027 -0.0172 0.9995 -0.272 0.067 0.2051 19.684 -4.846 -14.838 7.024 -1.729 -5.294 6.566 -1.617 -4.949 17 O 17 0.9957 0.065 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0.001282096 -0.003532011 0.005377189 -0.001040084 0.002289390 -0.001401280 -0.000835498 0.001028419 0.000240291 -0.007230157 0.016636148 -0.006117035 0.001402460 -0.002827946 0.007539377 -0.001369921 0.002737349 0.002050014 -0.000219239 0.000677634 -0.001266394 0.000461265 -0.000797676 0.002692762 -0.000537672 0.000568149 0.011793950 0.068108730 0.012202627 (Enter /ichec/packages/gaussian/09e01/l716.exe) 6.0711 6.0677 6.0683 6.0859 6.0844 6.0638 6.0619 6.0721 6.0886 6.0765 6.0797 6.0800 6.0877 6.0825 6.0872 6.1155 6.1001 6.1158 6.1149 6.1106 6.1106 6.1146 6.1137 6.1125 6.1128 6.1119 6.1115 6.1114 6.1116 6.1134 6.1129 6.1123 6.1120 6.1120 6.1118 6.1117 6.1116 6.1118 6.1118 open 1 1 1 -1375.93258269307 -1375.93258556930 -0.000002876226 -1375.93258557990 -0.000000010606 -1375.93258559062 -0.000000010719 -1375.93258559388 -0.000000003261 -1375.93258559409 -0.000000000205 -1375.93258559425 -0.000000000162 -1375.93258559433 -0.000000000076 -1375.93258559432 0.000000000005 -1375.93258559 9 6.1118 1.319118502815e+03 -8.754946758724e+03 3.285717229454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 873767 IEndB= 873767 NGot= 13421772800 MDV= 13421184688 LenX= 13421184688 LenY= 13420903258 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. Fock matrices will be formed incrementally for 20 cycles. 6.1118 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 94 95 96 97 98 99 100 101 102 103 104 105 106 107 O O O O O O O O O V V V V V -0.273655 -0.272366 -0.270193 -0.264742 -0.263062 -0.256033 -0.250989 -0.248718 -0.219017 -0.131973 -0.085928 -0.076358 -0.060460 -0.058374 2.219158 2.571523 2.277836 1.402970 1.519729 2.490582 3.174636 2.711085 4.387662 5.124894 1.816229 1.586699 1.596327 1.601157 beta 94 95 96 97 98 99 100 101 102 103 104 105 106 107 O O O O O V V V V V V V V V -0.266622 -0.263772 -0.261147 -0.255028 -0.253819 -0.105174 -0.082631 -0.076510 -0.073433 -0.068911 -0.051884 -0.045573 -0.041242 -0.036232 2.076896 1.679643 1.457452 2.512670 2.416738 3.054065 3.758650 3.566620 2.860586 3.257115 2.789498 3.289020 5.906707 1.910798 1.319118502815D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Mn O C O C C C C C C O O N H H H O O H N C C C C C H H H H H N C C C C C H H H H H 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 17 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00002 0.00402 -0.00161 0.06404 0.00036 -0.00253 0.00264 -0.00267 0.00036 -0.00141 0.06350 0.00371 -0.02521 0.00002 -0.00031 0.00006 0.02089 0.00314 0.00117 -0.00272 0.00235 -0.00029 0.00129 -0.00104 0.00114 -0.00016 -0.00001 -0.00019 -0.00005 -0.00023 -0.00539 0.00264 -0.00041 0.00144 -0.00105 0.00172 -0.00015 -0.00002 -0.00021 -0.00002 -0.00027 0.00672 -0.60891 -0.45362 -9.70557 0.10149 -0.71107 0.74198 -0.75129 0.10211 -0.39650 -9.62278 -0.56259 -2.03598 0.01919 -0.34452 0.06149 -3.16626 -0.47655 1.30835 -0.21971 0.66184 -0.08102 0.36324 -0.29224 0.31902 -0.17952 -0.01056 -0.20688 -0.05392 -0.25592 -0.43513 0.74208 -0.11432 0.40364 -0.29521 0.48327 -0.17012 -0.02223 -0.23864 -0.02165 -0.29941 0.00240 -0.21728 -0.16186 -3.46319 0.03621 -0.25373 0.26476 -0.26808 0.03643 -0.14148 -3.43365 -0.20075 -0.72649 0.00685 -0.12293 0.02194 -1.12980 -0.17004 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1.29759 1.30556 1.31166 1.32307 1.33687 1.34232 1.34803 1.35257 1.35823 1.36853 1.36883 1.37181 1.38420 1.38573 1.39367 1.40056 1.41050 1.41472 1.42050 1.42923 1.43747 1.44162 1.44804 1.45359 1.48689 1.48877 1.49527 1.50475 1.51813 1.52520 1.54885 1.58452 1.59849 1.60861 1.62670 1.66569 1.67396 1.70412 1.71216 1.72227 1.73119 1.73959 1.74366 1.75508 1.76910 1.78137 1.79441 1.79994 1.80618 1.80916 1.81602 1.82787 1.82962 1.84600 1.85893 1.86268 1.86674 1.87751 1.89052 1.90182 1.90682 1.91166 1.92298 1.93535 1.94254 1.95431 1.96170 1.96865 1.97235 1.97357 1.97532 1.98221 1.98262 1.98887 1.99380 1.99515 2.00058 2.01884 2.02751 2.03602 2.04465 2.05105 2.05701 2.06249 2.08840 2.10931 2.11408 2.11663 2.11867 2.12680 2.14442 2.14949 2.15169 2.16194 2.17273 2.18184 2.19581 2.20400 2.23942 2.24232 2.27977 2.28405 2.28686 2.28864 2.30144 2.30908 2.33528 2.36174 2.36315 2.37579 2.39978 2.40086 2.41192 2.41562 2.41810 2.41922 2.42422 2.43712 2.44244 2.45087 2.45170 2.46231 2.46801 2.47563 2.48006 2.48745 2.49418 2.50109 2.53385 2.54032 2.54352 2.54525 2.55729 2.55968 2.56825 2.57110 2.58363 2.58915 2.62074 2.62614 2.64817 2.66182 2.66488 2.66652 2.67153 2.67951 2.69096 2.69774 2.71792 2.72029 2.72518 2.73345 2.74104 2.76228 2.76751 2.77929 2.79251 2.79629 2.83154 2.85783 2.87455 2.87987 2.91060 2.99199 3.00032 3.02449 3.03773 3.05721 3.08267 3.08888 3.09771 3.13504 3.14807 3.16625 3.17373 3.20329 3.24676 3.25163 3.25906 3.28586 3.28749 3.30521 3.30915 3.32919 3.35305 3.35833 3.35951 3.45281 3.46359 3.46802 3.54437 3.58740 3.59248 3.86338 3.96727 3.96867 5.35539 5.36656 5.36876 5.37570 5.38892 5.39287 5.40439 31.61413 5-A. 1.09807046e+00 5.48625321e-01 7.36229075e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7910 1.3945 0.1871 3.1256 -82.0211 -145.8785 -217.3403 -9.0027 15.5431 13.7579 66.3922 2.5348 -68.9270 -9.0027 15.5431 13.7579 6.8729 91.8113 -33.4279 1.3755 -99.7686 -22.3228 28.2988 -68.1640 49.9570 37.4963 -3621.6127 -2720.3196 -3173.4244 -22.6535 98.7135 -35.9236 131.3018 167.3433 138.7631 -1379.2300 -1215.1846 -1002.7283 -34.7273 -16.9387 -64.1361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1375.9325856 6.111817 0. 6.000479 7.205E-9 2.934E-5 3.5364045,-54.4512518,50.9148473,0.0109513,2.7688378,4.8471602 C01 [X(C17H14Mn1N3O6)] 0.5896384 0.1147306 -1.0730015 0.000003794 -0.000018912 -0.000016700 0.000067742 0.000027645 0.000003776 0.000051633 0.000020511 -0.000007550 0.000031067 -0.000005622 0.000001487 0.000024773 0.000031225 -0.000001239 0.000023006 0.000062593 -0.000007942 -0.000001799 0.000077899 -0.000011120 -0.000024279 0.000060910 -0.000011652 -0.000021425 0.000035866 -0.000009471 -0.000055645 0.000015889 -0.000003580 -0.000040804 -0.000004252 -0.000000600 -0.000067811 0.000031177 -0.000009815 -0.000001024 0.000023831 0.000002411 0.000041967 0.000072856 -0.000007975 -0.000000314 0.000097112 -0.000014452 -0.000042176 0.000071789 -0.000013255 0.000000458 -0.000045393 0.000010472 0.000024835 -0.000064454 0.000008053 0.000010252 -0.000066525 0.000010950 0.000005435 -0.000021608 0.000007990 0.000029706 -0.000024354 0.000008445 0.000031945 -0.000031331 0.000008778 0.000015260 -0.000019038 0.000004292 -0.000004852 -0.000003291 -0.000000185 -0.000010320 -0.000003077 -0.000001503 0.000035879 -0.000042037 0.000009345 0.000047200 -0.000044237 0.000008572 0.000020535 -0.000018491 0.000004023 -0.000016597 0.000008236 -0.000002584 -0.000025855 0.000007709 -0.000001396 -0.000005821 -0.000027919 0.000003253 -0.000031639 -0.000030609 0.000007628 -0.000036290 -0.000029798 0.000002505 -0.000018699 -0.000021121 0.000002409 0.000006086 -0.000011765 0.000001847 0.000008397 -0.000006763 0.000003814 -0.000044620 -0.000035904 0.000003104 -0.000054968 -0.000038521 0.000001947 -0.000022553 -0.000022518 0.000001829 0.000020365 -0.000004052 0.000001816 0.000027154 -0.000003656 0.000002274 397.13644899999986 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;23,22,24,21,25,20;34,33,35,32,36,31;1;17,18/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:41MnO1C3O1C3C3C3C3C3C3O1O1NHHHOOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s20s24;s21;s22;s23;s24;s25;s1;s31;s32;s33;s34;s31s35;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N179 CRAIGMI /home/michael/molsimp_comfiles/Mn_3a1_30_OOH/Mn_3a1_30_OOH.com auto generated ES64L-G09RevE.01 117 C1[X(C17H14MnN3O6)] UTPSSh Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.13644899999986 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;23,22,24,21,25,20;34,33,35,32,36,31;1;17,18/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:41MnO1C3O1C3C3C3C3C3C3O1O1NHHHOOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s20s24;s21;s22;s23;s24;s25;s1;s31;s32;s33;s34;s31s35;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Mn_3a1_30_OOH/Mn_3a1_30_OOH.com auto ge Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 55 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 16 16 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 -12.7500000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "Mn_3a1_30_OOH_HS.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 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 18 20 20 21 21 22 22 23 23 24 24 25 31 31 32 32 33 33 34 34 35 35 36 13 17 20 31 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 19 21 25 22 26 23 27 24 28 25 29 30 32 36 33 37 34 38 35 39 36 40 41 2.0722 1.8695 2.174 2.1267 1.2525 1.2857 1.5123 1.394 1.3453 1.3971 1.0835 1.3973 1.0847 1.395 1.0833 1.515 1.3447 1.286 1.2531 1.4374 0.9777 1.3503 1.3487 1.3911 1.0837 1.3967 1.084 1.3959 1.085 1.3921 1.084 1.0829 1.3505 1.3495 1.3912 1.0836 1.3968 1.084 1.3963 1.085 1.3915 1.0839 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 13 17 17 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 17 1 1 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 1 1 32 31 31 33 32 32 34 33 33 35 34 34 36 31 31 35 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 20 31 20 31 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 19 21 25 25 22 26 26 23 27 27 24 28 28 25 29 29 24 30 30 32 36 36 33 37 37 34 38 38 35 39 39 36 40 40 35 41 41 90.7528 90.1096 89.395 89.7115 125.9329 119.5934 114.4735 124.6744 114.3514 120.9742 118.6236 119.64 121.7364 119.6658 120.1304 120.2037 118.7246 121.5679 119.7072 124.711 120.8312 114.4548 114.788 119.1998 126.0106 119.1279 119.6671 121.1783 102.5231 116.1601 124.8033 119.0335 122.1434 116.3146 121.5411 118.8962 119.5829 121.5205 118.877 120.5616 120.5612 118.9842 121.5278 119.4879 122.0655 116.7826 121.1505 118.5091 122.1598 119.3182 121.8962 116.284 121.8193 118.939 119.5618 121.4992 118.9849 120.5025 120.5124 118.9392 121.5078 119.553 121.9171 116.4348 121.6481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 13 20 1 13 20 1 1 1 17 1 1 17 17 31 18 17 31 18 31 17 22 31 17 22 -1 -1 -1 -2 -2 -2 179.8212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1065 183.3558 180.765 177.6899 253.1122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 31 31 20 31 5 9 13 13 17 17 21 21 25 25 13 13 17 17 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 1 1 25 25 1 1 21 21 20 20 26 26 21 21 27 27 22 22 28 28 23 23 29 29 1 1 36 36 1 1 32 32 31 31 37 37 32 32 38 38 33 33 39 39 34 34 40 40 1 1 1 1 1 1 13 13 1 1 1 1 20 20 20 20 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 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 13 13 13 13 18 18 18 18 20 20 20 20 31 31 31 31 31 31 31 31 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 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 32 32 32 32 36 36 36 36 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 5 9 5 9 19 19 19 19 21 25 21 25 32 36 32 36 32 36 32 36 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 22 26 22 26 24 30 24 30 23 27 23 27 24 28 24 28 25 29 25 29 20 30 20 30 33 37 33 37 35 41 35 41 34 38 34 38 35 39 35 39 36 40 36 40 31 41 31 41 86.5387 -95.3212 -95.7832 82.3569 162.5862 -14.888 -108.2831 58.8784 -128.4127 50.9455 52.3589 -128.2829 116.3704 -62.4127 -63.0265 118.1904 -114.7571 66.5535 64.478 -114.2115 3.0623 -176.9312 -176.7861 3.2204 179.5434 -0.3268 -0.4634 179.6664 -1.7329 -179.8439 178.2733 0.1622 0.3172 -179.7595 -179.8154 0.1079 0.1118 179.9093 -179.8114 -0.0139 178.9149 -0.4227 -0.8865 179.7759 -176.1075 3.4618 3.2676 -177.163 -177.811 0.2901 2.7872 -179.1118 179.2353 -1.0981 -0.162 179.5047 -179.2491 1.1725 0.0921 -179.4864 0.1332 179.9201 -179.5162 0.2707 -0.033 179.8151 -179.8156 0.0325 -0.0324 179.8504 -179.8805 0.0023 0.004 179.5642 -179.8812 -0.321 -179.5285 0.7365 -0.801 179.464 179.4426 -0.5021 0.7634 -179.1813 0.2713 -179.7171 179.9917 0.0032 0.2989 -179.8646 -179.7128 0.1236 -0.3343 179.6798 179.8292 -0.1566 -0.1976 179.7442 179.7885 -0.2696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00151 0.00293 0.00459 0.00529 0.00554 0.01192 0.01293 0.01466 0.01526 0.01553 0.01679 0.01685 0.01702 0.01895 0.02107 0.02111 0.02150 0.02153 0.02362 0.02377 0.02460 0.02482 0.02492 0.02501 0.02637 0.02686 0.02791 0.02843 0.02948 0.02961 0.02983 0.02991 0.03727 0.04043 0.04600 0.05271 0.06098 0.07002 0.08408 0.08522 0.09938 0.10387 0.10447 0.10476 0.11056 0.11121 0.11202 0.11522 0.11811 0.12152 0.12171 0.12196 0.12614 0.12701 0.13057 0.13108 0.14273 0.14773 0.15870 0.18012 0.18330 0.18727 0.18822 0.19139 0.19382 0.19471 0.19818 0.20067 0.20473 0.20878 0.21193 0.21803 0.22898 0.24034 0.25800 0.29013 0.29559 0.29685 0.30110 0.33150 0.36342 0.36590 0.36594 0.36750 0.36778 0.36819 0.36905 0.36936 0.36973 0.36975 0.37097 0.37182 0.37303 0.37851 0.40370 0.41285 0.42417 0.42677 0.42913 0.43042 0.45926 0.46858 0.47846 0.47872 0.48381 0.49549 0.49658 0.49728 0.51418 0.52970 0.53302 0.53365 0.70552 0.71486 0.78293 1.04171 Angle between quadratic step and forces= 72.51 degrees. 1 2 0.00041210 0.00000011 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.91593 3.53278 4.10830 4.01884 2.36694 2.42962 2.85780 2.63421 2.54218 2.64007 2.04760 2.64047 2.04970 2.63608 2.04722 2.86293 2.54104 2.43011 2.36800 2.71627 1.84755 2.55172 2.54859 2.62880 2.04794 2.63938 2.04848 2.63785 2.05044 2.63066 2.04846 2.04643 2.55216 2.55020 2.62901 2.04779 2.63949 2.04846 2.63861 2.05042 2.62964 2.04835 2.04776 1.58394 1.57271 1.56024 1.56576 2.19794 2.08730 1.99794 2.17598 1.99581 2.11140 2.07037 2.08811 2.12470 2.08856 2.09667 2.09795 2.07213 2.12176 2.08929 2.17662 2.10890 1.99761 2.00343 2.08043 2.19930 2.07917 2.08858 2.11496 1.78937 2.02738 2.17823 2.07753 2.13180 2.03007 2.12129 2.07513 2.08712 2.12093 2.07479 2.10420 2.10419 2.07667 2.12106 2.08546 2.13044 2.03824 2.11448 2.06837 2.13209 2.08250 2.12749 2.02954 2.12615 2.07588 2.08675 2.12056 2.07668 2.10317 2.10334 2.07588 2.12071 2.08659 2.12785 2.03217 2.12316 3.13847 3.12600 3.20016 3.15494 3.10127 4.41764 1.51039 -1.66367 -1.67173 1.43740 2.83766 -0.25985 -1.88990 1.02762 -2.24122 0.88917 0.91384 -2.23896 2.03105 -1.08931 -1.10002 2.06281 -2.00289 1.16158 1.12535 -1.99337 0.05345 -3.08803 -3.08550 0.05621 3.13362 -0.00570 -0.00809 3.13577 -0.03024 -3.13887 3.11146 0.00283 0.00554 -3.13740 -3.13837 0.00188 0.00195 3.14001 -3.13830 -0.00024 3.12265 -0.00738 -0.01547 3.13768 -3.07366 0.06042 0.05703 -3.09208 -3.10339 0.00506 0.04865 -3.12609 3.12825 -0.01916 -0.00283 3.13295 -3.12849 0.02046 0.00161 -3.13263 0.00232 3.14020 -3.13315 0.00472 -0.00058 3.13837 -3.13837 0.00057 -0.00057 3.13898 -3.13951 0.00004 0.00007 3.13399 -3.13952 -0.00560 -3.13336 0.01285 -0.01398 3.13224 3.13186 -0.00876 0.01332 -3.12730 0.00474 -3.13666 3.14145 0.00006 0.00522 -3.13923 -3.13658 0.00216 -0.00584 3.13600 3.13861 -0.00273 -0.00345 3.13713 3.13790 -0.00471 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00014 0.00001 -0.00001 0.00013 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00020 0.00019 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00014 0.00012 0.00006 0.00011 -0.00006 0.00004 0.00008 0.00005 0.00002 -0.00000 -0.00088 -0.00089 -0.00069 -0.00062 0.00012 0.00026 0.00022 0.00037 -0.00005 -0.00037 0.00006 -0.00027 -0.00022 -0.00045 -0.00033 -0.00056 0.00016 0.00013 0.00013 0.00010 -0.00006 -0.00005 -0.00003 -0.00002 0.00005 0.00007 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00005 0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00000 0.00012 0.00012 -0.00002 -0.00002 -0.00013 -0.00013 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00027 -0.00025 -0.00005 -0.00003 0.00027 0.00028 0.00004 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00002 0.00022 -0.00014 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -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 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00014 0.00001 -0.00001 0.00013 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00020 0.00019 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00014 0.00012 0.00006 0.00011 -0.00006 0.00004 0.00008 0.00005 0.00002 -0.00000 -0.00088 -0.00089 -0.00069 -0.00062 0.00012 0.00026 0.00022 0.00037 -0.00005 -0.00037 0.00006 -0.00027 -0.00022 -0.00045 -0.00033 -0.00056 0.00016 0.00013 0.00013 0.00010 -0.00006 -0.00005 -0.00003 -0.00002 0.00005 0.00007 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00005 0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00000 0.00012 0.00012 -0.00002 -0.00002 -0.00013 -0.00013 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00027 -0.00025 -0.00005 -0.00003 0.00027 0.00028 0.00004 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 3.91586 3.53276 4.10852 4.01870 2.36694 2.42964 2.85780 2.63421 2.54219 2.64007 2.04760 2.64046 2.04970 2.63608 2.04722 2.86294 2.54104 2.43011 2.36801 2.71628 1.84754 2.55171 2.54859 2.62880 2.04794 2.63937 2.04848 2.63785 2.05044 2.63067 2.04847 2.04642 2.55216 2.55018 2.62901 2.04779 2.63949 2.04846 2.63861 2.05042 2.62965 2.04835 2.04776 1.58379 1.57272 1.56023 1.56589 2.19793 2.08731 1.99794 2.17600 1.99579 2.11139 2.07037 2.08812 2.12470 2.08857 2.09667 2.09795 2.07213 2.12175 2.08929 2.17663 2.10889 1.99761 2.00343 2.08042 2.19930 2.07916 2.08858 2.11498 1.78936 2.02736 2.17827 2.07750 2.13183 2.03008 2.12127 2.07513 2.08710 2.12095 2.07478 2.10421 2.10420 2.07667 2.12106 2.08545 2.13046 2.03825 2.11446 2.06818 2.13228 2.08251 2.12749 2.02954 2.12614 2.07587 2.08676 2.12056 2.07668 2.10316 2.10334 2.07588 2.12071 2.08659 2.12784 2.03218 2.12316 3.13861 3.12612 3.20022 3.15506 3.10122 4.41768 1.51046 -1.66362 -1.67171 1.43740 2.83679 -0.26073 -1.89059 1.02700 -2.24111 0.88943 0.91406 -2.23859 2.03100 -1.08968 -1.09996 2.06254 -2.00311 1.16113 1.12502 -1.99393 0.05361 -3.08790 -3.08536 0.05631 3.13356 -0.00575 -0.00811 3.13576 -0.03020 -3.13879 3.11147 0.00287 0.00553 -3.13739 -3.13839 0.00188 0.00197 3.14002 -3.13829 -0.00024 3.12262 -0.00739 -0.01549 3.13769 -3.07360 0.06047 0.05706 -3.09204 -3.10339 0.00504 0.04867 -3.12610 3.12836 -0.01904 -0.00285 3.13293 -3.12862 0.02033 0.00162 -3.13261 0.00233 3.14020 -3.13314 0.00473 -0.00057 3.13837 -3.13837 0.00057 -0.00057 3.13897 -3.13951 0.00003 0.00007 3.13398 -3.13952 -0.00561 -3.13364 0.01260 -0.01403 3.13221 3.13214 -0.00849 0.01337 -3.12726 0.00475 -3.13663 3.14144 0.00006 0.00524 -3.13920 -3.13657 0.00217 -0.00586 3.13599 3.13858 -0.00275 -0.00346 3.13712 3.13788 -0.00472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002356 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.113995e-08 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.236724 0.000000 3.009117 1.252531 0.000000 2.198933 2.260953 1.285697 0.000000 2.969463 2.393050 1.512284 2.356054 0.000000 4.296895 2.925050 2.574638 3.662827 1.393966 0.000000 4.828232 4.314571 3.827310 4.750833 2.400168 1.397065 0.000000 4.301872 5.061940 4.263620 4.868771 2.756440 2.415884 1.397274 0.000000 2.976669 4.720715 3.673376 3.941211 2.343248 2.759170 2.402453 1.394954 0.000000 3.027958 5.950458 4.786561 4.697758 3.677011 4.269055 3.831961 2.578362 1.514996 0.000000 2.234905 5.945505 4.706506 4.276507 3.952899 4.880246 4.759678 3.669216 2.362740 1.285961 0.000000 4.256888 7.067281 5.947844 5.936590 4.719919 5.061288 4.312017 2.921925 2.391187 1.253092 2.262469 0.000000 2.072222 3.544881 2.403009 2.601069 1.345264 2.383921 2.756557 2.382578 1.344659 2.406238 2.612308 3.545092 0.000000 5.112768 2.664192 2.806483 4.055367 2.147361 1.083543 2.172185 3.410150 3.842100 5.350111 5.917385 6.136868 3.356423 0.000000 5.912810 5.016078 4.722878 5.740641 3.388433 2.156288 1.084657 2.157253 3.390902 4.727661 5.748975 5.013197 3.841214 2.511542 0.000000 5.122043 6.137124 5.344671 5.906260 3.839261 3.408865 2.170462 1.083343 2.148802 2.811102 4.060992 2.661687 3.355743 4.325908 2.510120 0.000000 1.869465 5.509543 4.416350 3.251241 4.750538 6.117372 6.697389 6.114434 4.746707 4.411667 3.256445 5.506270 3.941595 6.858394 7.781890 6.855785 0.000000 2.714701 5.345586 4.445389 3.183837 5.143615 6.522612 7.306538 6.928699 5.636131 5.538723 4.491775 6.674213 4.634167 7.104076 8.372996 7.763885 1.437387 0.000000 3.043027 5.776889 4.858633 3.679004 5.437481 6.770747 7.477754 7.044082 5.766834 5.591166 4.576213 6.656200 4.868366 7.382018 8.529850 7.828295 1.905616 0.977680 0.000000 2.174018 4.629605 3.616264 3.002376 3.659426 4.822965 5.354107 4.914188 3.770200 3.830934 3.136521 4.932457 3.023052 5.539701 6.365351 5.683676 2.852265 3.838619 4.548017 0.000000 3.022946 4.726538 3.940280 3.179968 4.431899 5.619578 6.362212 6.106317 5.012833 5.160241 4.389578 6.277065 4.087024 6.155045 7.348453 6.937977 3.123528 3.752150 4.639172 1.350313 0.000000 4.368905 5.567154 4.972276 4.390765 5.443218 6.474108 7.181389 6.982506 6.015802 6.160542 5.469551 7.178519 5.201025 6.921181 8.086360 7.758151 4.400714 5.004979 5.927013 2.399435 1.391099 0.000000 4.956006 6.236553 5.615609 5.243657 5.761292 6.605507 7.095295 6.818195 5.989352 6.065396 5.544609 6.918421 5.438288 7.106288 7.917318 7.459661 5.240742 6.082680 6.943699 2.785574 2.400768 1.396700 0.000000 4.457474 6.151443 5.374307 5.121937 5.158720 5.909349 6.166164 5.726265 4.946484 4.930110 4.567443 5.670641 4.650964 6.553687 6.974215 6.258213 5.064525 6.126518 6.870360 2.397959 2.743035 2.404654 1.395890 0.000000 3.145182 5.380568 4.420347 4.102834 4.088293 4.980117 5.230424 4.672752 3.712601 3.664119 3.241961 4.545154 3.384542 5.751418 6.146770 5.271664 3.979437 5.114123 5.761743 1.348655 2.325911 2.744967 2.402009 1.392088 0.000000 2.956450 4.497290 3.767598 2.775417 4.553071 5.836542 6.719785 6.535566 5.392782 5.584524 4.726413 6.768565 4.306214 6.303610 7.732635 7.433251 2.714315 2.954887 3.899292 2.072490 1.083721 2.164913 3.396961 3.825850 3.286561 0.000000 5.153924 5.970159 5.533428 4.904984 6.214986 7.252966 8.069184 7.960514 6.998903 7.182493 6.441942 8.228365 6.092119 7.595024 8.960821 8.774941 4.954883 5.319928 6.285219 3.368362 2.144562 1.084010 2.170009 3.400532 3.828215 2.493238 0.000000 6.040573 7.064960 6.552649 6.237272 6.716842 7.468732 7.937154 7.706818 6.965003 7.042653 6.563526 7.824705 6.460675 7.901556 8.690938 8.303184 6.260225 7.061855 7.945826 3.870621 3.391119 2.160843 1.085048 2.160109 3.392200 4.308511 2.515155 0.000000 5.288115 6.923680 6.171388 6.045699 5.761970 6.327102 6.384152 5.888859 5.283785 5.202544 5.022757 5.735128 5.231833 6.984155 7.084753 6.262601 5.986493 7.122481 7.822479 3.366273 3.826259 3.400692 2.169343 1.084001 2.144428 4.908413 4.320410 2.514450 0.000000 3.184540 5.661667 4.626020 4.441944 3.946385 4.695894 4.674049 3.905319 2.989089 2.780536 2.607051 3.534287 3.041916 5.588760 5.565095 4.367826 4.272384 5.505307 6.007091 2.075526 3.289532 3.827259 3.394566 2.161083 1.082923 4.143618 4.909962 4.304760 2.485921 0.000000 2.126679 4.944057 3.846182 3.208563 3.723750 4.836342 5.247191 4.710879 3.569964 3.554451 3.011713 4.554255 2.972160 5.613251 6.249494 5.419902 2.824470 3.059737 2.689251 4.299693 5.054152 6.433395 7.081662 6.535642 5.178864 4.735127 7.127603 8.165981 7.292462 4.978814 0.000000 3.014714 6.283486 5.163320 4.501558 4.880761 5.898981 6.071199 5.297868 4.164417 3.685676 3.074761 4.420686 3.932470 6.753238 7.031608 5.793715 3.258745 3.657005 3.071761 5.062699 5.892922 7.239099 7.802708 7.164773 5.803986 5.632551 7.963746 8.877422 7.841760 5.475068 1.350544 0.000000 4.349294 7.161982 6.146111 5.572354 5.864641 6.739290 6.849200 6.126976 5.179435 4.748213 4.328708 5.276265 5.048015 7.529455 7.714162 6.526449 4.500655 4.638153 3.861201 6.440201 7.236288 8.596066 9.189543 8.546429 7.178684 6.901725 9.285905 10.265518 9.202910 6.803093 2.396870 1.391212 0.000000 4.907727 6.881526 6.041332 5.607737 5.882978 6.644485 6.876637 6.402789 5.625069 5.541259 5.274455 6.133042 5.354343 7.282767 7.666710 6.884420 5.221029 5.049531 4.250817 7.078922 7.788688 9.176696 9.860361 9.282636 7.908444 7.349078 9.807690 10.944352 9.984830 7.582786 2.781712 2.401445 1.396759 0.000000 4.386316 5.631348 4.912211 4.584020 4.924145 5.684911 6.134664 5.907781 5.180236 5.445869 5.227357 6.229641 4.662283 6.199361 6.932046 6.562050 4.935432 4.600696 3.951503 6.525540 7.141378 8.522779 9.271579 8.781605 7.437610 6.648799 9.106981 10.347172 9.538135 7.213210 2.396504 2.746560 2.406387 1.396292 0.000000 3.065813 4.529463 3.666472 3.246787 3.740385 4.701613 5.278873 5.050163 4.164558 4.523805 4.214907 5.491560 3.439758 5.283535 6.191961 5.831670 3.819988 3.611161 3.181410 5.167061 5.779487 7.154458 7.895783 7.434615 6.111071 5.329701 7.760934 8.968416 8.220013 5.961212 1.349507 2.330240 2.746488 2.401333 1.391547 0.000000 2.983609 6.787320 5.592100 4.861146 5.228120 6.278933 6.346029 5.402443 4.175820 3.344080 2.518751 3.994233 4.094195 7.211733 7.327264 5.804546 3.010059 3.762360 3.310265 4.750229 5.642063 6.915010 7.372182 6.679993 5.361072 5.509932 7.684008 8.421486 7.300706 4.994428 2.072293 1.083645 2.167827 3.399162 3.829166 3.289532 0.000000 5.151596 8.212679 7.165653 6.563878 6.811922 7.655528 7.641971 6.797998 5.870316 5.215592 4.788359 5.544807 5.897315 8.489738 8.476983 7.063422 5.130232 5.363505 4.558085 7.140989 7.968737 9.294868 9.830030 9.140284 7.793487 7.677432 10.000351 10.890200 9.740724 7.359147 3.366544 2.144430 1.084000 2.169832 3.401787 3.829788 2.497458 0.000000 5.992678 7.776990 7.010930 6.625377 6.846790 7.510898 7.690983 7.244923 6.571315 6.475124 6.270311 6.954162 6.370646 8.099577 8.403579 7.653462 6.244237 6.000849 5.149264 8.163459 8.863820 10.252878 10.944719 10.358780 8.981361 8.398906 10.867779 12.028605 11.046357 8.627721 3.866741 3.391258 2.160262 1.085035 2.159945 3.391273 4.310673 2.513895 0.000000 5.207377 5.682039 5.181156 5.005764 5.308718 5.923378 6.460929 6.440344 5.871619 6.322369 6.192445 7.102271 5.296429 6.268058 7.161998 7.122598 5.803533 5.304771 4.694504 7.278463 7.813104 9.172498 9.967052 9.531886 8.217652 7.265174 9.699978 11.027741 10.303280 8.029680 3.365882 3.829795 3.401857 2.169451 1.083942 2.144588 4.911721 4.320750 2.513699 0.000000 3.077968 3.519718 2.794548 2.523667 3.146421 4.113153 4.934658 4.968955 4.181769 4.843121 4.598757 5.905207 3.216314 4.541042 5.833226 5.877441 4.015562 3.681585 3.487463 4.949130 5.431802 6.758956 7.549267 7.188646 5.940501 4.946993 7.307619 8.594087 8.010101 5.905598 2.073030 3.290796 3.829178 3.397909 2.166349 1.083629 4.141599 4.911839 4.309118 2.494846 0.000000 C17H14MnN3O6(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 0 0 0 0 0 0 0 397.13644899999986 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;23,22,24,21,25,20;34,33,35,32,36,31;1;17,18/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:41MnO1C3O1C3C3C3C3C3C3O1O1NHHHOOHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s1;s20;s21;s22;s23;s20s24;s21;s22;s23;s24;s25;s1;s31;s32;s33;s34;s31s35;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2390291 0.1663139 0.1489733 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 74061 LenC2= 11534 LenP2D= 36735. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 499 RedAO= T EigKep= 1.86D-04 NBF= 499 NBsUse= 499 1.00D-06 EigRej= -1.00D+00 NBFU= 499 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= 517 517 519 522 522 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1375.93258559429 -1375.93258559 1 6.1118 1.319118506362e+03 -8.754946764595e+03 3.285717231778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 873767 IEndB= 873767 NGot= 13421772800 MDV= 13421184688 LenX= 13421184688 LenY= 13420903258 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. Fock matrices will be formed incrementally for 20 cycles. 6.1118 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 13421771388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.98D-14 1.00D-09 XBig12= 9.14D+02 1.59D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.98D-14 1.00D-09 XBig12= 2.96D+02 2.58D+00. 123 vectors produced by pass 2 Test12= 7.98D-14 1.00D-09 XBig12= 1.19D+01 4.48D-01. 123 vectors produced by pass 3 Test12= 7.98D-14 1.00D-09 XBig12= 1.41D-01 3.94D-02. 123 vectors produced by pass 4 Test12= 7.98D-14 1.00D-09 XBig12= 9.90D-04 2.25D-03. 123 vectors produced by pass 5 Test12= 7.98D-14 1.00D-09 XBig12= 7.10D-06 1.99D-04. 95 vectors produced by pass 6 Test12= 7.98D-14 1.00D-09 XBig12= 3.35D-08 8.97D-06. 23 vectors produced by pass 7 Test12= 7.98D-14 1.00D-09 XBig12= 1.49D-10 7.18D-07. 3 vectors produced by pass 8 Test12= 7.98D-14 1.00D-09 XBig12= 5.35D-13 4.29D-08. 3 vectors produced by pass 9 Test12= 7.98D-14 1.00D-09 XBig12= 9.13D-15 5.78D-09. 2 vectors produced by pass 10 Test12= 7.98D-14 1.00D-09 XBig12= 5.77D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.37D-14 Solved reduced A of dimension 864 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 396.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 94 95 96 97 98 99 100 101 102 103 104 105 106 107 O O O O O O O O O V V V V V -0.273655 -0.272366 -0.270193 -0.264742 -0.263062 -0.256033 -0.250989 -0.248717 -0.219017 -0.131973 -0.085928 -0.076358 -0.060460 -0.058374 2.219151 2.571526 2.277829 1.402980 1.519726 2.490581 3.174636 2.711086 4.387661 5.124894 1.816229 1.586699 1.596328 1.601157 beta 94 95 96 97 98 99 100 101 102 103 104 105 106 107 O O O O O V V V V V V V V V -0.266622 -0.263772 -0.261147 -0.255028 -0.253819 -0.105174 -0.082631 -0.076510 -0.073433 -0.068911 -0.051884 -0.045574 -0.041242 -0.036232 2.076875 1.679666 1.457452 2.512668 2.416742 3.054066 3.758655 3.566620 2.860574 3.257118 2.789503 3.289019 5.906707 1.910789 1.319118506362D+03 366.714 -1.287 423.585 -14.230 -16.879 398.803 399.663 1.551 474.164 -16.759 -22.290 467.505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Mn O C O C C C C C C O O N H H H O O H N C C C C C H H H H H N C C C C C H H H H H 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 17 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00002 0.00402 -0.00161 0.06404 0.00036 -0.00253 0.00264 -0.00267 0.00036 -0.00141 0.06350 0.00371 -0.02521 0.00002 -0.00031 0.00006 0.02089 0.00314 0.00117 -0.00272 0.00235 -0.00029 0.00129 -0.00104 0.00114 -0.00016 -0.00001 -0.00019 -0.00005 -0.00023 -0.00539 0.00264 -0.00041 0.00144 -0.00105 0.00172 -0.00015 -0.00002 -0.00021 -0.00002 -0.00027 0.00672 -0.60891 -0.45362 -9.70557 0.10148 -0.71106 0.74197 -0.75128 0.10210 -0.39650 -9.62278 -0.56259 -2.03597 0.01919 -0.34452 0.06148 -3.16627 -0.47656 1.30835 -0.21971 0.66184 -0.08102 0.36324 -0.29224 0.31902 -0.17953 -0.01056 -0.20688 -0.05391 -0.25592 -0.43513 0.74209 -0.11433 0.40365 -0.29521 0.48328 -0.17013 -0.02223 -0.23865 -0.02164 -0.29941 0.00240 -0.21728 -0.16186 -3.46319 0.03621 -0.25372 0.26475 -0.26807 0.03643 -0.14148 -3.43365 -0.20075 -0.72649 0.00685 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9412 32.3288 32.5607 35.8444 54.8420 56.9182 67.2327 82.8689 88.8675 105.5536 114.3340 120.1491 132.9156 142.8625 148.7630 156.6302 172.1053 178.0368 184.5634 200.1776 212.9403 220.1237 241.1823 285.0557 293.4612 320.4134 367.1469 389.8980 390.4172 410.9374 428.6443 435.3447 447.8557 478.5420 511.4014 521.1037 579.8101 629.4819 640.3517 650.8929 652.4725 670.1759 688.2430 700.1714 701.2425 708.4110 765.7822 769.8193 773.2125 793.2753 806.5193 862.1824 888.1311 892.6197 913.0539 916.0269 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