Gaussian 09 GINC-N324 CRAIGMI tpssh-Fe-20-2VAC-HS-freq ES64L-G09RevE.01 24-Jan-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 126 126 C1[X(C17H14Cl2F2FeN4O4)] C1[X(C17H14Cl2F2FeN4O4)] UTPSSh Gen FOpt #p opt freq utpssh/gen scrf=(smd,solvent=h2o) pseudo=read 488.95410639999966 -1 4 AuxInfo=1/0/N:17,21,28,32,8,9,10,12,6,7,15,25,36,37,14,26,38,43,44,41,42,2,5,3,4,16,27,39,40;1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22-1,23-1,24-1,25-1,26.1,27.1,28.1,29.1;/rA:44FeNNNNC3C3C3C3C3HC3HCC3O1CHHHCHHHC3CO1CHHHCHHHC3C3CO1O1FFClCl/rB:s1;s1;s1;s1;s2;s5s6;s6;s7;s8;s8;s9s10;s9;s3;s2s14;s15;s14;s17;s17;s17;s14;s21;s21;s21;s5;s4s25;s25;s26;s28;s28;s28;s26;s32;s32;s32;s3;s4;s36s37;s36;s37;s38;s38;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/40309/Gau-13864.inp" -scrdir="/localscratch/40309/" chk=tpssh-Fe-20-2VAC-mul4.chk nprocshared=40 mem=100GB #p opt freq utpssh/gen scrf=(smd,solvent=h2o) pseudo=read 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=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,38=5,53=1/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 tpssh-Fe-20-2VAC-HS-freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 56 14 14 14 14 12 12 12 12 12 1 12 1 12 12 16 12 1 1 1 12 1 1 1 12 12 16 12 1 1 1 12 1 1 1 12 12 12 16 16 19 19 35 35 55.9349393 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 18.9984033 18.9984033 34.9688527 34.9688527 0 2 2 2 2 0 0 0 0 0 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 3 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 12 14 14 14 15 17 17 17 21 21 21 25 25 26 26 28 28 28 32 32 32 36 36 37 37 38 38 2 3 4 5 6 15 14 36 26 37 7 25 7 8 9 10 11 12 13 12 43 44 15 17 21 16 18 19 20 22 23 24 26 27 28 32 29 30 31 33 34 35 38 39 38 40 41 42 2.0217 2.0243 2.0214 2.0211 1.4014 1.3538 1.4848 1.3346 1.4848 1.3332 1.3978 1.3513 1.43 1.3978 1.3999 1.3984 1.0813 1.3977 1.081 1.399 1.7514 1.7516 1.5478 1.5397 1.5456 1.2527 1.0922 1.0936 1.0944 1.0929 1.0906 1.0949 1.55 1.2537 1.5421 1.5425 1.0935 1.0927 1.0947 1.0904 1.093 1.0947 1.5654 1.2526 1.5657 1.2528 1.3654 1.4057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 4 1 1 6 1 1 14 1 1 26 1 1 7 2 2 7 5 5 6 6 6 10 7 7 12 8 8 12 9 9 10 3 3 3 15 15 17 2 2 14 14 14 14 18 18 19 14 14 14 22 22 23 5 5 26 4 4 4 25 25 28 26 26 26 29 29 30 26 26 26 33 33 34 3 3 38 4 4 38 36 36 36 37 37 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 37 37 37 38 38 38 38 38 38 3 4 5 4 5 5 6 15 15 14 36 36 26 37 37 7 25 25 7 8 8 6 9 9 10 11 11 12 13 13 12 43 43 10 44 44 15 17 21 17 21 21 14 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 25 28 32 28 32 32 29 30 31 30 31 31 33 34 35 34 35 35 38 39 39 38 40 40 37 41 42 41 42 42 80.2217 142.3356 78.2544 94.4576 135.3334 80.0281 114.1671 118.6747 124.9772 117.136 121.6774 120.939 116.2728 122.2153 121.4218 114.4752 118.0135 127.4378 113.7167 126.4126 119.8672 113.5041 126.8713 119.6222 119.7637 120.3202 119.9144 119.7513 120.1999 120.0487 120.4096 118.3364 121.2537 120.5858 118.2556 121.1582 108.6894 111.2131 111.034 108.9276 105.5785 111.1909 115.2069 125.3236 119.3704 110.3219 109.5241 110.6525 108.6065 109.0099 108.6801 109.5215 110.3535 110.3947 108.843 108.7146 108.976 114.9291 125.7048 119.3508 108.5858 110.261 111.9275 108.1739 106.5804 111.1418 109.8825 110.1261 110.6027 108.6327 108.6738 108.878 110.51 109.2529 110.5357 108.8594 108.9872 108.6542 114.6751 128.6049 116.6998 114.3827 128.8276 116.7548 120.2276 107.7993 107.913 107.8518 107.2722 104.7521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 15 15 1 1 6 6 1 1 1 36 36 36 1 1 14 14 1 1 1 37 37 37 1 1 26 26 1 1 25 25 1 1 7 7 2 2 8 8 2 2 7 7 5 5 6 6 6 6 11 11 7 7 13 13 8 8 43 43 3 3 17 17 21 21 3 3 3 15 15 15 21 21 21 3 3 3 15 15 15 17 17 17 5 5 5 27 27 27 4 4 4 25 25 25 32 32 32 4 4 4 25 25 25 28 28 28 3 3 3 39 39 39 4 4 4 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 36 36 36 36 36 36 37 37 37 37 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 15 15 15 15 14 14 14 14 14 14 36 36 36 36 26 26 26 26 26 26 37 37 37 37 7 7 7 7 25 25 25 25 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 6 15 6 15 6 15 14 36 14 36 14 36 26 37 26 37 26 37 7 25 7 25 7 25 7 8 7 8 14 16 14 16 15 17 21 15 17 21 38 39 38 39 25 28 32 25 28 32 38 40 38 40 6 9 6 9 26 27 26 27 5 9 5 9 10 11 10 11 12 13 12 13 12 43 12 43 10 44 10 44 9 44 9 44 2 16 2 16 2 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 4 28 32 4 28 32 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 41 42 37 41 42 36 41 42 36 41 42 161.5226 -2.5401 76.9278 -87.135 20.902 -143.1608 1.606 -172.7258 144.0047 -30.3271 63.6883 -110.6435 -68.5811 114.8265 -148.3395 35.068 -13.0555 170.352 -20.8872 161.9983 -83.686 99.1995 -169.9234 12.9622 -17.7069 162.9814 145.1947 -34.117 2.9083 179.2485 -159.2889 17.0512 -0.6061 119.3025 -116.3169 173.7701 -66.3213 58.0593 -6.3412 175.3646 179.5406 1.2464 11.1736 -107.1788 128.5545 -172.2047 69.4429 -54.8238 -1.6733 176.0844 -178.0925 -0.3347 17.4424 -163.1371 -165.7662 13.6543 -10.175 171.2673 173.133 -5.4247 0.2004 -179.2663 179.5617 0.095 179.1344 -1.3421 -0.1389 179.3846 -179.3731 0.5573 0.0156 179.946 0.0732 179.8727 -179.4522 0.3473 -0.0823 -179.8689 179.9873 0.2006 0.0384 179.8188 -179.7551 0.0253 -1.4222 -177.996 -122.742 60.6842 117.7649 -58.8089 64.4952 -176.0113 -56.2218 -175.7377 -56.2442 63.5453 -59.7967 59.6968 179.4862 175.2884 -64.9086 55.6184 57.6676 177.4705 -62.0024 -60.3184 59.4846 -179.9884 -0.7314 118.9331 -121.4746 177.925 -62.4105 57.1818 176.8799 -63.4913 56.9002 58.2752 177.904 -61.7045 -58.4022 61.2266 -178.3818 66.522 -173.7273 -54.2137 -174.9008 -55.1501 64.3635 -57.2516 62.4991 -177.9873 56.6243 -179.3409 -66.707 -124.8677 -0.833 111.8009 -51.8163 -175.8261 71.8222 130.1398 6.13 -106.2217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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= 16471 NPrTT= 93705 LenC2= 13690 LenP2D= 44151. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 561 RedAO= T EigKep= 2.83D-04 NBF= 561 NBsUse= 561 1.00D-06 EigRej= -1.00D+00 NBFU= 561 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00230 0.00231 0.00237 0.00256 0.00423 0.00656 0.00734 0.00934 0.01342 0.01544 0.01796 0.01872 0.01894 0.01910 0.02031 0.02103 0.02104 0.02107 0.02111 0.02116 0.02145 0.02458 0.02575 0.03136 0.03403 0.03843 0.04651 0.04904 0.05182 0.05484 0.05521 0.05529 0.05531 0.05565 0.05661 0.05668 0.05676 0.05684 0.06223 0.06610 0.07626 0.07896 0.08310 0.09619 0.12607 0.12674 0.14514 0.15126 0.15424 0.15940 0.15971 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16013 0.16023 0.16035 0.16050 0.16111 0.16597 0.18060 0.19114 0.19625 0.19822 0.21357 0.22703 0.23168 0.24041 0.24300 0.24749 0.24983 0.24991 0.24998 0.25006 0.25114 0.25325 0.25573 0.25901 0.26718 0.26911 0.27551 0.28118 0.28348 0.28372 0.28817 0.30337 0.30373 0.32766 0.33451 0.34258 0.34274 0.34281 0.34319 0.34411 0.34417 0.34486 0.34508 0.34554 0.34580 0.34761 0.34960 0.35878 0.35887 0.37525 0.41869 0.42734 0.43683 0.44089 0.45481 0.45795 0.46120 0.46638 0.51859 0.52171 0.52751 0.55020 0.60030 0.79453 0.82071 0.82239 0.82901 RFO step: Lambda=-1.80192552D-08. 1 2 0.00033042 0.00000007 0.00000026 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 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0.00016 0.00017 -0.00022 -0.00022 -0.00018 -0.00030 -0.00030 -0.00026 -0.00025 -0.00025 -0.00021 -0.00029 -0.00028 -0.00025 -0.00034 -0.00034 -0.00030 -0.00035 -0.00035 -0.00031 0.00049 0.00048 0.00047 0.00030 0.00029 0.00028 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00008 0.00008 0.00007 0.00007 0.00006 0.00005 0.00011 0.00011 0.00010 -0.00009 0.00001 -0.00000 -0.00036 -0.00026 -0.00028 -0.00020 -0.00030 -0.00029 -0.00044 -0.00054 -0.00053 3.53851 3.60608 3.60616 3.53856 2.66450 2.57127 2.81519 2.52569 2.81521 2.52567 2.66452 2.57124 2.68987 2.63862 2.63862 2.64439 2.04254 2.64439 2.04254 2.64238 3.30756 3.30756 2.91739 2.90941 2.91524 2.35779 2.06336 2.06632 2.06819 2.06649 2.06176 2.06845 2.91737 2.35780 2.90947 2.91516 2.06633 2.06337 2.06819 2.06175 2.06649 2.06845 2.94816 2.35982 2.94815 2.35984 2.58172 2.65471 1.48288 2.86558 1.48255 1.78139 2.86559 1.48280 1.99071 2.06094 2.22776 2.01258 2.15408 2.11411 2.01266 2.15416 2.11404 1.99068 2.06101 2.22769 1.97355 2.21435 2.09527 1.97357 2.21433 2.09527 2.08351 2.10274 2.09694 2.08351 2.10273 2.09694 2.10441 2.06284 2.11594 2.10440 2.06284 2.11594 1.87766 1.93761 1.94834 1.88921 1.86503 1.94235 1.98906 2.18533 2.10852 1.92639 1.91023 1.93071 1.89544 1.90292 1.89757 1.90784 1.92686 1.92953 1.89910 1.89718 1.90283 1.98908 2.18533 2.10851 1.87764 1.93757 1.94837 1.88900 1.86522 1.94238 1.91024 1.92639 1.93069 1.89543 1.89758 1.90293 1.92691 1.90781 1.92953 1.89909 1.90284 1.89716 1.99526 2.23873 2.04618 1.99534 2.23872 2.04611 2.14678 1.87794 1.85172 1.87796 1.85160 1.83547 3.06573 0.01025 1.01827 -2.03722 0.13689 -2.91860 -0.04073 -3.10824 2.85064 -0.21687 0.84095 -2.22656 -0.84118 2.22768 -2.85118 0.21768 0.04017 3.10903 -0.13683 2.91836 -1.01855 2.03665 -3.06572 -0.01053 -0.10968 3.03643 2.93594 -0.20113 0.02132 3.13807 -3.02094 0.09582 0.05803 2.12214 -1.98282 3.12739 -1.09169 1.08654 -0.24162 2.98659 2.97822 -0.07676 -0.05689 -2.12071 1.98420 -3.12757 1.09179 -1.08649 0.24019 -2.98794 -2.97821 0.07685 0.10953 -3.03656 -2.93578 0.20132 -0.02030 -3.13735 3.02163 -0.09543 0.00009 -3.13734 3.13751 0.00008 3.13634 -0.00715 -0.00046 3.13924 -3.13645 0.00702 0.00036 -3.13936 0.00040 3.13975 -3.13930 0.00004 -0.00042 -3.13975 3.13930 -0.00003 0.00004 3.13930 -3.13924 0.00003 -0.04974 3.11548 -2.14480 1.02042 2.04476 -1.07321 1.13544 -3.06259 -0.97214 -3.09064 -1.00549 1.08497 -1.04617 1.03898 3.12944 3.04133 -1.15340 0.95360 0.99285 3.08130 -1.09488 -1.06627 1.02218 3.12918 0.04839 2.14329 -2.04624 -3.11654 -1.02165 1.07201 3.06280 -1.13523 0.97234 1.00587 3.09102 -1.08460 -1.03873 1.04643 -3.12919 1.15381 -3.04092 -0.95323 -3.08078 -0.99233 1.09536 -1.02178 1.06667 -3.12882 0.87849 3.07320 -1.25247 -2.33956 -0.14486 1.81266 -0.87768 -3.07238 1.25334 2.34030 0.14561 -1.81187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001649 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.572212e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 12 14 14 14 15 17 17 17 21 21 21 25 25 26 26 28 28 28 32 32 32 36 36 37 37 38 38 2 3 4 5 6 15 14 36 26 37 7 25 7 8 9 10 11 12 13 12 43 44 15 17 21 16 18 19 20 22 23 24 26 27 28 32 29 30 31 33 34 35 38 39 38 40 41 42 1.8724 1.9082 1.9083 1.8725 1.41 1.3607 1.4897 1.3365 1.4897 1.3365 1.41 1.3606 1.4234 1.3963 1.3963 1.3994 1.0809 1.3994 1.0809 1.3983 1.7503 1.7503 1.5438 1.5396 1.5427 1.2477 1.0919 1.0935 1.0944 1.0935 1.091 1.0946 1.5438 1.2477 1.5396 1.5426 1.0935 1.0919 1.0944 1.091 1.0935 1.0946 1.5601 1.2488 1.5601 1.2488 1.3662 1.4048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 4 1 1 6 1 1 14 1 1 26 1 1 7 2 2 7 5 5 6 6 6 10 7 7 12 8 8 12 9 9 10 3 3 3 15 15 17 2 2 14 14 14 14 18 18 19 14 14 14 22 22 23 5 5 26 4 4 4 25 25 28 26 26 26 29 29 30 26 26 26 33 33 34 3 3 38 4 4 38 36 36 36 37 37 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 37 37 37 38 38 38 38 38 38 3 4 5 4 5 5 6 15 15 14 36 36 26 37 37 7 25 25 7 8 8 6 9 9 10 11 11 12 13 13 12 43 43 10 44 44 15 17 21 17 21 21 14 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 25 28 32 28 32 32 29 30 31 30 31 31 33 34 35 34 35 35 38 39 39 38 40 40 37 41 42 41 42 42 84.9611 164.1872 84.9491 102.0619 164.1799 84.9562 114.0559 118.0871 127.639 115.3138 123.4202 121.1267 115.3189 123.4285 121.1205 114.0534 118.0917 127.6371 113.0766 126.8729 120.05 113.079 126.871 120.0495 119.3774 120.4791 120.1434 119.3772 120.4794 120.1433 120.5727 118.1911 121.236 120.5731 118.1912 121.2356 107.582 111.0227 111.6284 108.2451 106.8565 111.286 113.9604 125.2108 120.8135 110.378 109.4452 110.6227 108.5999 109.0283 108.7216 109.3137 110.3999 110.5544 108.809 108.7007 109.0228 113.9626 125.2112 120.8114 107.5811 111.0169 111.6313 108.2272 106.8727 111.2914 109.448 110.3772 110.6188 108.5998 108.7233 109.0286 110.4049 109.3117 110.5533 108.8081 109.0235 108.6988 114.3195 128.2698 117.239 114.3237 128.2681 117.2345 123.0015 107.5951 106.0983 107.5971 106.0906 105.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 15 15 1 1 6 6 1 1 1 36 36 36 1 1 14 14 1 1 1 37 37 37 1 1 26 26 1 1 25 25 1 1 7 7 2 2 8 8 2 2 7 7 5 5 6 6 6 6 11 11 7 7 13 13 8 8 43 43 3 3 17 17 21 21 3 3 3 15 15 15 21 21 21 3 3 3 15 15 15 17 17 17 5 5 5 27 27 27 4 4 4 25 25 25 32 32 32 4 4 4 25 25 25 28 28 28 3 3 3 39 39 39 4 4 4 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 36 36 36 36 36 36 37 37 37 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 15 15 15 15 14 14 14 14 14 14 36 36 36 36 26 26 26 26 26 26 37 37 37 37 7 7 7 7 25 25 25 25 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 6 15 6 15 6 15 14 36 14 36 14 36 26 37 26 37 26 37 7 25 7 25 7 25 7 8 7 8 14 16 14 16 15 17 21 15 17 21 38 39 38 39 25 28 32 25 28 32 38 40 38 40 6 9 6 9 26 27 26 27 5 9 5 9 10 11 10 11 12 13 12 13 12 43 12 43 10 44 10 44 9 44 9 44 2 16 2 16 2 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 4 28 32 4 28 32 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 41 42 37 41 42 36 41 42 36 41 175.6444 0.5972 58.3527 -116.6944 7.8451 -167.2021 -2.3463 -178.0918 163.3165 -12.4291 48.2059 -127.5397 -48.2192 127.6368 -163.3642 12.4917 2.2877 178.1436 -7.8419 167.2064 -58.3954 116.653 -175.6548 -0.6065 -6.2855 173.9783 168.1948 -11.5414 1.2157 179.7936 -173.0706 5.5073 3.3369 121.6068 -113.5907 179.1889 -62.5413 62.2612 -13.8489 171.096 170.6443 -4.4107 -3.2339 -121.4782 113.7145 -179.1941 62.5615 -62.2457 13.7398 -171.234 -170.6364 4.3899 6.2772 -173.9861 -168.2048 11.5318 -1.1438 -179.7493 173.1438 -5.4616 0.0051 -179.7515 179.7613 0.0047 179.6918 -0.4127 -0.0278 179.8677 -179.6987 0.4042 0.0214 -179.8757 0.025 179.9007 -179.8709 0.0048 -0.0245 -179.9007 179.873 -0.0033 0.0013 179.8737 -179.8706 0.0018 -2.8539 178.499 -122.9 58.4529 117.1472 -61.4999 65.0684 -175.4611 -55.689 -177.0637 -57.5932 62.1788 -59.927 59.5435 179.3155 174.2719 -66.069 54.6512 56.9058 176.5649 -62.7149 -61.0726 58.5865 179.3067 2.7448 122.7736 -117.268 -178.5818 -58.553 61.4054 175.4852 -65.0431 55.7117 57.6326 177.1043 -62.1409 -59.5161 59.9556 -179.2896 66.1038 -174.2364 -54.6199 -176.5198 -56.86 62.7565 -58.5503 61.1095 -179.274 50.339 176.0806 -71.7608 -134.0263 -8.2848 103.8739 -50.2762 -176.0168 71.8272 134.1145 8.3738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 6 7 8 9 10 12 14 15 17 21 25 26 28 32 36 37 38 6-31g(d) 11 13 18 19 20 22 23 24 29 30 31 33 34 35 6-31g(d,p) 2 3 4 5 6-31+g(d) 16 27 39 40 6-31+g(d) 43 44 6-31+g(d) 41 42 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 7 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 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 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 8 No pseudopotential on this center. 40 8 No pseudopotential on this center. 41 9 No pseudopotential on this center. 42 9 No pseudopotential on this center. 43 17 No pseudopotential on this center. 44 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 432 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 44 44 44 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 0 0 0 488.95410639999966 AuxInfo=1/0/N:17,21,28,32,8,9,10,12,6,7,15,25,36,37,14,26,38,43,44,41,42,2,5,3,4,16,27,39,40;1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22-1,23-1,24-1,25-1,26.1,27.1,28.1,29.1;/rA:44FeNNNNC3C3C3C3C3HC3HCC3O1CHHHCHHHC3CO1CHHHCHHHC3C3CO1O1FFClCl/rB:s1;s1;s1;s1;s2;s5s6;s6;s7;s8;s8;s9s10;s9;s3;s2s14;s15;s14;s17;s17;s17;s14;s21;s21;s21;s5;s4s25;s25;s26;s28;s28;s28;s26;s32;s32;s32;s3;s4;s36s37;s36;s37;s38;s38;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.021653 0.000000 2.024331 2.606700 0.000000 2.021445 3.826663 2.969888 0.000000 2.021075 2.551139 3.741956 2.599242 0.000000 2.893267 1.401448 3.939896 4.477618 2.364945 0.000000 2.894696 2.370887 4.423350 3.953801 1.397765 1.430004 0.000000 4.241697 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6.712375 6.218655 8.103819 7.281176 8.934801 8.651971 8.576660 7.246015 5.780471 6.493342 7.729424 6.645562 6.538393 7.677521 6.648218 6.256594 7.339583 6.155517 5.949485 4.381458 2.896193 5.318484 3.132648 4.040662 2.521202 3.633315 3.077776 2.462968 4.011302 3.531407 3.722274 1.248776 2.403419 4.483597 0.000000 4.402921 5.912973 3.565405 3.565403 5.912937 7.108096 7.108066 8.399843 8.399804 9.510698 8.654997 9.510679 8.654939 4.824895 6.012507 7.166319 5.212801 4.752174 6.262644 5.297504 5.281997 6.327665 4.845542 5.390429 6.012505 4.824882 7.166345 5.213141 6.262802 4.752156 5.298509 5.281532 4.845467 6.327416 5.389210 2.364111 2.364128 1.366203 2.557790 2.557860 0.000000 3.286347 4.767337 2.919958 2.920483 4.767704 5.854609 5.854782 7.112239 7.112554 8.171355 7.409588 8.171491 7.410141 4.221913 5.068397 6.235539 4.428980 4.305953 5.516116 4.083924 5.272177 6.219968 5.195854 5.516940 5.069124 4.222195 6.236570 4.428581 5.515794 4.304478 4.084000 5.272172 5.195747 6.220025 5.516907 2.371208 2.371076 1.404757 3.182666 3.181762 2.200909 0.000000 6.771938 5.218399 7.751534 8.343940 5.946264 4.011137 4.545707 2.708478 4.050162 1.750281 2.834951 2.748976 4.904232 7.186391 5.643147 5.136526 7.839512 8.915966 7.618964 7.696908 7.757664 7.511335 8.841526 7.572143 6.949832 8.341345 6.994407 9.276101 9.411057 10.273620 9.022234 9.026424 10.050769 9.138736 8.591828 9.085185 9.557908 9.765869 9.952174 10.651667 11.098062 9.739807 0.000000 6.771950 5.946251 8.343932 7.751462 5.218390 4.545702 4.011145 4.050157 2.708483 2.748973 4.904229 1.750285 2.834955 8.341200 6.949866 6.994545 9.277912 10.275223 9.412382 9.026098 9.024011 9.136839 10.048231 8.587533 5.643048 7.186308 5.136359 7.838005 7.617812 8.914672 7.693885 7.759019 8.842735 7.512204 7.575011 9.557732 9.085138 9.765872 10.651232 9.952120 11.098035 9.740088 3.213526 0.000000 C17H14Cl2F2FeN4O4(1-,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488.95410639999966 AuxInfo=1/0/N:17,21,28,32,8,9,10,12,6,7,15,25,36,37,14,26,38,43,44,41,42,2,5,3,4,16,27,39,40;1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22-1,23-1,24-1,25-1,26.1,27.1,28.1,29.1;/rA:44FeNNNNC3C3C3C3C3HC3HCC3O1CHHHCHHHC3CO1CHHHCHHHC3C3CO1O1FFClCl/rB:s1;s1;s1;s1;s2;s5s6;s6;s7;s8;s8;s9s10;s9;s3;s2s14;s15;s14;s17;s17;s17;s14;s21;s21;s21;s5;s4s25;s25;s26;s28;s28;s28;s26;s32;s32;s32;s3;s4;s36s37;s36;s37;s38;s38;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2191624 0.0925281 0.0685815 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= 587 587 587 587 587 MxSgAt= 44 MxSgA2= 44. 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= 16471 NPrTT= 93705 LenC2= 13640 LenP2D= 44088. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 561 RedAO= T EigKep= 1.67D-04 NBF= 561 NBsUse= 561 1.00D-06 EigRej= -1.00D+00 NBFU= 561 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= 587 587 587 587 587 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -2419.08290462335 -2419.22419857297 -0.141293949621 -2417.46509432620 1.759104246772 -2418.57134751823 -1.106253192032 -2419.58797001596 -1.016622497725 -2419.71848164169 -0.130511625737 -2419.88046875527 -0.161987113580 -2419.98617045176 -0.105701696490 -2419.99827211339 -0.012101661627 -2420.00006535751 -0.001793244121 -2420.00032088626 -0.000255528744 -2420.00042075481 -0.000099868555 -2420.00044596872 -0.000025213904 -2420.00046060334 -0.000014634626 -2420.00046193757 -0.000001334226 -2420.00046225590 -0.000000318330 -2420.00046243528 -0.000000179385 -2420.00046258845 -0.000000153171 -2420.00046275733 -0.000000168873 -2420.00046284740 -0.000000090072 -2420.00046289297 -0.000000045567 -2420.00046290321 -0.000000010249 -2420.00046290555 -0.000000002340 -2420.00046290677 -0.000000001211 -2420.00046290799 -0.000000001223 -2420.00046290882 -0.000000000828 -2420.00046290912 -0.000000000302 -2420.00046290913 -0.000000000011 -2420.00046290916 -0.000000000029 -2420.00046290915 0.000000000008 -2420.00046291 30 3.8850 2.355345588991e+03 -1.318020723761e+04 4.673339162730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1108825 IEndB= 1108825 NGot= 13421772800 MDV= 13421035236 LenX= 13421035236 LenY= 13420680616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 3.8850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Fe N N N N C C C C C H C H C C O C H H H C H H H C C O C H H H C H H H C C C O O F F Cl Cl 57 14 14 14 14 13 13 13 13 13 1 13 1 13 13 17 13 1 1 1 13 1 1 1 13 13 17 13 1 1 1 13 1 1 1 13 13 13 17 17 19 19 35 35 0.00001 -0.01394 -0.01529 -0.01796 -0.00072 0.00151 0.00150 0.00069 0.00127 0.00059 0.00003 0.00063 0.00002 -0.00162 0.00365 0.00131 0.00173 0.00005 -0.00029 -0.00007 0.00020 -0.00045 0.00002 -0.00004 0.00396 -0.00145 0.00147 0.00152 -0.00022 0.00001 -0.00006 -0.00001 0.00008 -0.00050 -0.00003 -0.00013 0.00006 0.00084 0.00436 0.00383 -0.00003 0.00214 0.00022 0.00023 0.00067 -1.50132 -1.64678 -1.93462 -0.07703 0.56741 0.56081 0.25721 0.47674 0.22174 0.04820 0.23545 0.03569 -0.60739 1.36941 -0.26473 0.64673 0.06964 -0.42891 -0.09920 0.07441 -0.66545 0.03216 -0.06286 1.48410 -0.54194 -0.29698 0.56971 -0.32085 0.01581 -0.08963 -0.00475 0.11955 -0.74703 -0.05181 -0.04952 0.02294 0.31418 -0.88019 -0.77373 -0.04471 3.00326 0.03238 0.03348 0.00024 -0.53571 -0.58761 -0.69032 -0.02749 0.20247 0.20011 0.09178 0.17011 0.07912 0.01720 0.08401 0.01273 -0.21673 0.48864 -0.09446 0.23077 0.02485 -0.15304 -0.03540 0.02655 -0.23745 0.01148 -0.02243 0.52957 -0.19338 -0.10597 0.20329 -0.11449 0.00564 -0.03198 -0.00170 0.04266 -0.26656 -0.01849 -0.01767 0.00819 0.11211 -0.31407 -0.27609 -0.01596 1.07164 0.01155 0.01195 0.00022 -0.50079 -0.54931 -0.64532 -0.02569 0.18927 0.18707 0.08579 0.15902 0.07396 0.01608 0.07854 0.01190 -0.20260 0.45679 -0.08830 0.21572 0.02323 -0.14307 -0.03309 0.02482 -0.22197 0.01073 -0.02097 0.49504 -0.18077 -0.09906 0.19003 -0.10702 0.00527 -0.02990 -0.00159 0.03988 -0.24918 -0.01728 -0.01652 0.00765 0.10480 -0.29360 -0.25809 -0.01492 1.00178 0.01080 0.01117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -2.388366 -0.029012 -0.010269 -0.007826 -0.013747 0.023478 0.024144 0.006098 0.005949 0.003093 0.004476 0.003525 0.004066 -0.009611 -0.013843 -0.017412 -0.005904 -0.002174 -0.003729 -0.006486 -0.005334 -0.003758 -0.002863 -0.007202 -0.015200 -0.009331 -0.019925 -0.006752 -0.003996 -0.002164 -0.008123 -0.004039 -0.002306 -0.003624 -0.005768 0.006178 0.008434 0.027228 -0.074747 -0.070404 0.012848 0.035792 -0.001390 -0.000449 -1.167563 -0.035271 0.014407 0.003184 -0.018933 -0.013984 -0.013190 -0.003857 -0.005462 -0.004931 -0.000564 -0.004758 -0.000521 0.016258 0.014112 -0.057555 0.011962 0.006390 0.007228 0.013058 0.003481 0.002911 0.001705 -0.001330 0.011365 0.016254 -0.072416 0.012952 0.007982 0.007072 0.015456 0.004140 0.002470 0.003543 0.000011 -0.006665 -0.008079 -0.013484 -0.005611 -0.008960 -0.010423 -0.021170 -0.001083 -0.000860 3.555928 0.064283 -0.004138 0.004643 0.032679 -0.009493 -0.010954 -0.002241 -0.000487 0.001837 -0.003912 0.001233 -0.003544 -0.006647 -0.000269 0.074967 -0.006059 -0.004216 -0.003499 -0.006572 0.001853 0.000847 0.001158 0.008532 0.003836 -0.006922 0.092341 -0.006200 -0.003986 -0.004908 -0.007333 -0.000100 -0.000164 0.000081 0.005757 0.000487 -0.000355 -0.013744 0.080358 0.079364 -0.002424 -0.014622 0.002473 0.001309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.086178 -0.016750 -0.024994 0.016747 -0.013199 0.015880 -0.013198 0.004538 -0.003806 0.001406 0.005426 -0.001467 -0.005356 -0.008549 0.020176 0.050466 -0.005264 -0.004557 -0.000454 -0.003683 -0.002220 -0.000107 -0.002929 -0.000651 -0.019933 0.009934 -0.056662 0.005366 0.000640 0.005369 0.003936 0.002940 0.003290 0.000609 0.001533 -0.017006 0.016177 -0.000571 -0.016126 0.009894 -0.000189 -0.001654 0.000568 -0.001343 -0.899607 0.049260 -0.034234 -0.036178 0.058712 -0.012951 -0.015079 -0.007072 -0.007808 0.000186 -0.001273 -0.000060 -0.002223 0.003573 -0.010185 -0.024784 -0.000054 0.000911 0.000187 -0.000487 0.002392 -0.000200 0.002694 0.001098 -0.005273 0.003796 0.008142 -0.000353 0.000134 0.000392 -0.000873 0.002611 0.002497 0.000124 0.002175 0.015669 0.017394 0.006479 0.002526 0.022505 0.001230 -0.010383 0.004169 0.003902 -0.113181 0.068206 0.060171 -0.063527 -0.079173 -0.000414 0.000527 -0.003185 0.003242 -0.001807 -0.000752 0.000510 0.001359 -0.012377 -0.006419 0.050669 -0.000999 -0.001683 -0.001752 0.003058 -0.008188 -0.005589 -0.005865 -0.010148 0.015427 0.012239 0.001527 -0.000414 0.000980 0.000542 -0.005608 0.006784 0.005024 0.005167 0.009047 -0.001040 0.002347 -0.000132 0.045483 -0.034895 0.000133 -0.000012 -0.000095 -0.000650 0.9863 0.0747 0.1472 -0.0769 0.997 0.0093 -0.1461 -0.0204 0.9891 -2.5292 -1.162 3.6911 -43.787 -20.117 63.904 -15.624 -7.178 22.802 -14.606 -6.71 21.316 1 Fe 57 0.5376 0.7004 -0.4695 0.7994 -0.6004 0.0198 0.2681 0.386 0.8827 -0.0939 -0.0152 0.1091 -3.62 -0.587 4.207 -1.292 -0.209 1.501 -1.207 -0.196 1.403 2 N 14 0.2697 -0.5564 0.786 0.8748 0.4828 0.0416 -0.4026 0.6763 0.6169 -0.0585 -0.0257 0.0842 -2.255 -0.991 3.246 -0.805 -0.354 1.158 -0.752 -0.331 1.083 3 N 14 0.2862 0.6214 0.7294 0.8772 -0.4762 0.0615 -0.3856 -0.6222 0.6813 -0.0637 -0.0195 0.0831 -2.456 -0.75 3.206 -0.876 -0.268 1.144 -0.819 -0.25 1.069 4 N 14 -0.3908 0.6665 0.6348 0.8275 0.5564 -0.0748 0.4031 -0.4961 0.769 -0.0866 -0.0279 0.1145 -3.34 -1.077 4.417 -1.192 -0.384 1.576 -1.114 -0.359 1.473 5 N 14 -0.4049 0.8201 -0.4044 0.1046 0.4809 0.8705 0.9084 0.3102 -0.2805 -0.0216 -0.0113 0.0329 -2.901 -1.514 4.415 -1.035 -0.54 1.575 -0.968 -0.505 1.473 6 C 13 0.4063 0.6874 0.602 0.0579 -0.6769 0.7338 0.9119 -0.2632 -0.3148 -0.0205 -0.0126 0.0332 -2.755 -1.695 4.45 -0.983 -0.605 1.588 -0.919 -0.565 1.484 7 C 13 0.2834 0.4916 0.8234 -0.5044 0.8067 -0.308 0.8157 0.328 -0.4766 -0.0066 -0.0055 0.0121 -0.883 -0.735 1.618 -0.315 -0.262 0.577 -0.294 -0.245 0.54 8 C 13 -0.0104 0.8919 -0.4521 0.6048 0.3656 0.7075 0.7963 -0.2661 -0.5432 -0.0071 -0.0055 0.0125 -0.948 -0.736 1.684 -0.338 -0.263 0.601 -0.316 -0.246 0.562 9 C 13 -0.1598 0.9584 0.2365 0.1465 -0.2139 0.9658 0.9762 0.189 -0.1062 -0.0056 0.0023 0.0033 -0.753 0.304 0.449 -0.269 0.108 0.16 -0.251 0.101 0.15 10 C 13 0.3455 -0.3423 0.8738 -0.4245 0.7734 0.4708 0.8369 0.5335 -0.1219 -0.0041 -0.004 0.0081 -2.198 -2.134 4.333 -0.784 -0.762 1.546 -0.733 -0.712 1.445 11 H 1 0.1676 0.9828 -0.0782 0.0701 0.0672 0.9953 0.9834 -0.1723 -0.0576 -0.005 0.0013 0.0038 -0.677 0.169 0.508 -0.242 0.06 0.181 -0.226 0.057 0.169 12 C 13 0.4591 0.3722 0.8067 0.3518 0.7576 -0.5498 0.8158 -0.5362 -0.2169 -0.0042 -0.004 0.0082 -2.231 -2.132 4.363 -0.796 -0.761 1.557 -0.744 -0.711 1.455 13 H 1 0.7788 0.4313 0.4555 -0.5689 0.1797 0.8025 -0.2642 0.8842 -0.3853 -0.0123 -0.012 0.0242 -1.645 -1.604 3.248 -0.587 -0.572 1.159 -0.549 -0.535 1.084 14 C 13 0.8806 -0.4036 0.2482 -0.0614 0.4222 0.9044 0.4698 0.8117 -0.347 -0.026 -0.0026 0.0285 -3.484 -0.345 3.829 -1.243 -0.123 1.366 -1.162 -0.115 1.277 15 C 13 -0.5217 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-0.001309918 -0.001614552 -0.000465204 -0.000003783 -0.002051254 0.000256506 0.000315246 0.000029417 0.000082516 0.000193959 -0.000496133 -0.000009714 0.000332749 0.000379531 0.000100588 -0.000136640 0.000375528 -0.000125480 -0.000128376 0.043556910 0.005571822 (Enter /ichec/packages/gaussian/09e01/l716.exe) 3.8379 3.8049 3.8019 3.8049 3.8038 3.8002 3.8018 3.8023 3.8020 3.8020 3.8020 3.8019 3.8019 3.8019 open 1 1 1 -2420.02127568448 -2420.02127805467 -0.000002370189 -2420.02127801386 0.000000040809 -2420.02127806834 -0.000000054487 -2420.02127807303 -0.000000004682 -2420.02127807852 -0.000000005492 -2420.02127807897 -0.000000000451 -2420.02127807950 -0.000000000528 -2420.02127808010 -0.000000000603 -2420.02127808069 -0.000000000593 -2420.02127808073 -0.000000000040 -2420.02127808076 -0.000000000022 -2420.02127808080 -0.000000000042 -2420.02127808078 0.000000000020 -2420.02127808079 -0.000000000009 -2420.02127808081 -0.000000000026 -2420.02127808078 0.000000000034 -2420.02127808077 0.000000000005 -2420.02127808 18 3.8019 2.355449477214e+03 -1.320863302192e+04 4.687318848968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1108825 IEndB= 1108825 NGot= 13421772800 MDV= 13421035236 LenX= 13421035236 LenY= 13420680616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 3.8019 (Enter /ichec/packages/gaussian/09e01/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Fe N N N N C C C C C H C H C C O C H H H C H H H C C O C H H H C H H H C C C O O F F Cl Cl 57 14 14 14 14 13 13 13 13 13 1 13 1 13 13 17 13 1 1 1 13 1 1 1 13 13 17 13 1 1 1 13 1 1 1 13 13 13 17 17 19 19 35 35 0.00002 -0.02341 -0.02438 -0.02436 -0.02341 0.00008 0.00009 0.00037 0.00037 0.00023 -0.00010 0.00024 -0.00010 -0.00238 0.00152 0.00450 0.00069 0.00000 -0.00015 -0.00004 0.00037 -0.00011 -0.00003 -0.00004 0.00152 -0.00238 0.00450 0.00069 -0.00015 0.00000 -0.00004 0.00037 -0.00003 -0.00011 -0.00004 -0.00132 -0.00131 -0.00079 0.00661 0.00661 -0.00027 0.00146 0.00013 0.00013 0.00074 -2.52092 -2.62546 -2.62343 -2.52107 0.03154 0.03224 0.13806 0.13745 0.08778 -0.14903 0.08846 -0.14875 -0.89010 0.57024 -0.91000 0.25873 0.00336 -0.22140 -0.05225 0.14048 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -2420.0212781 3.80191 0. 3.750451 1.044E-9 1.072E-5 -46.4927496,5.2623281,41.2304216,0.4608529,-1.9819854,1.0167051 C01 [X(C17H14Cl2F2Fe1N4O4)] -2.5561407 0.0076708 -0.639428 @ 0.000034439 0.000028927 0.000005185 -0.000003573 0.000001418 0.000016666 0.000000173 0.000002571 -0.000013979 -0.000001245 -0.000003806 -0.000004993 -0.000010353 -0.000027093 -0.000009439 -0.000006562 -0.000003085 -0.000008676 -0.000016064 0.000009606 0.000006353 -0.000005421 -0.000004675 -0.000006657 -0.000007463 -0.000001430 -0.000007302 0.000009286 -0.000004667 -0.000007189 0.000004931 -0.000000294 -0.000005193 0.000008441 0.000005475 -0.000007509 0.000004854 -0.000000138 -0.000007207 -0.000014869 -0.000024776 0.000031699 0.000011920 0.000007189 -0.000016331 -0.000002124 -0.000006050 0.000003478 -0.000003519 -0.000001641 -0.000011286 0.000002256 0.000004254 0.000009132 0.000002210 -0.000002045 0.000000486 0.000002588 -0.000000087 0.000004596 0.000003393 -0.000000358 -0.000000027 -0.000007364 -0.000000123 -0.000000003 -0.000008825 0.000000527 0.000000267 -0.000004911 -0.000001194 0.000000519 0.000009613 0.000003091 -0.000014676 -0.000007227 0.000015781 0.000007295 -0.000000606 0.000004050 0.000000948 0.000003958 -0.000002705 0.000000279 -0.000000429 0.000000045 0.000001122 -0.000000987 -0.000003719 0.000009033 0.000002958 0.000002026 0.000002994 -0.000004106 0.000003365 0.000010616 -0.000006057 -0.000001652 -0.000001172 -0.000006539 0.000001929 0.000000162 -0.000004641 0.000001323 0.000000196 0.000002798 0.000014489 0.000027727 0.000014923 0.000007128 -0.000020601 0.000040163 -0.000011231 0.000035911 -0.000001533 0.000001632 -0.000012316 -0.000004796 -0.000016318 0.000019567 -0.000020461 0.000002690 0.000002580 -0.000003171 0.000000308 -0.000015783 -0.000003575 -0.000000678 -0.000013569 -0.000002481 -0.000000060 -0.000012899 488.95410639999966 AuxInfo=1/0/N:17,21,28,32,8,9,10,12,6,7,15,25,36,37,14,26,38,43,44,41,42,2,5,3,4,16,27,39,40;1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22-1,23-1,24-1,25-1,26.1,27.1,28.1,29.1;/rA:44FeNNNNC3C3C3C3C3HC3HCC3O1CHHHCHHHC3CO1CHHHCHHHC3C3CO1O1FFClCl/rB:s1;s1;s1;s1;s2;s5s6;s6;s7;s8;s8;s9s10;s9;s3;s2s14;s15;s14;s17;s17;s17;s14;s21;s21;s21;s5;s4s25;s25;s26;s28;s28;s28;s26;s32;s32;s32;s3;s4;s36s37;s36;s37;s38;s38;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N324 CRAIGMI tpssh-Fe-20-2VAC-HS-freq ES64L-G09RevE.01 126 C1[X(C17H14Cl2F2FeN4O4)] UTPSSh Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBasFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488.95410639999966 AuxInfo=1/0/N:17,21,28,32,8,9,10,12,6,7,15,25,36,37,14,26,38,43,44,41,42,2,5,3,4,16,27,39,40;1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22-1,23-1,24-1,25-1,26.1,27.1,28.1,29.1;/rA:44FeNNNNC3C3C3C3C3HC3HCC3O1CHHHCHHHC3CO1CHHHCHHHC3C3CO1O1FFClCl/rB:s1;s1;s1;s1;s2;s5s6;s6;s7;s8;s8;s9s10;s9;s3;s2s14;s15;s14;s17;s17;s17;s14;s21;s21;s21;s5;s4s25;s25;s26;s28;s28;s28;s26;s32;s32;s32;s3;s4;s36s37;s36;s37;s38;s38;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; tpssh-Fe-20-2VAC-HS-freq 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 42 43 44 56 14 14 14 14 12 12 12 12 12 1 12 1 12 12 16 12 1 1 1 12 1 1 1 12 12 16 12 1 1 1 12 1 1 1 12 12 12 16 16 19 19 35 35 55.9349393 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 18.9984033 18.9984033 34.9688527 34.9688527 0 2 2 2 2 0 0 0 0 0 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 3 3 -13.9100000 -4.5500000 -4.5500000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -6.7500000 -6.7500000 -14.2400000 -14.2400000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "tpssh-Fe-20-2VAC-mul4.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 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 12 14 14 14 15 17 17 17 21 21 21 25 25 26 26 28 28 28 32 32 32 36 36 37 37 38 38 2 3 4 5 6 15 14 36 26 37 7 25 7 8 9 10 11 12 13 12 43 44 15 17 21 16 18 19 20 22 23 24 26 27 28 32 29 30 31 33 34 35 38 39 38 40 41 42 1.8724 1.9082 1.9083 1.8725 1.41 1.3607 1.4897 1.3365 1.4897 1.3365 1.41 1.3606 1.4234 1.3963 1.3963 1.3994 1.0809 1.3994 1.0809 1.3983 1.7503 1.7503 1.5438 1.5396 1.5427 1.2477 1.0919 1.0935 1.0944 1.0935 1.091 1.0946 1.5438 1.2477 1.5396 1.5426 1.0935 1.0919 1.0944 1.091 1.0935 1.0946 1.5601 1.2488 1.5601 1.2488 1.3662 1.4048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 4 1 1 6 1 1 14 1 1 26 1 1 7 2 2 7 5 5 6 6 6 10 7 7 12 8 8 12 9 9 10 3 3 3 15 15 17 2 2 14 14 14 14 18 18 19 14 14 14 22 22 23 5 5 26 4 4 4 25 25 28 26 26 26 29 29 30 26 26 26 33 33 34 3 3 38 4 4 38 36 36 36 37 37 41 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 37 37 37 38 38 38 38 38 38 3 4 5 4 5 5 6 15 15 14 36 36 26 37 37 7 25 25 7 8 8 6 9 9 10 11 11 12 13 13 12 43 43 10 44 44 15 17 21 17 21 21 14 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 25 28 32 28 32 32 29 30 31 30 31 31 33 34 35 34 35 35 38 39 39 38 40 40 37 41 42 41 42 42 84.9611 164.1872 84.9491 102.0619 164.1799 84.9562 114.0559 118.0871 127.639 115.3138 123.4202 121.1267 115.3189 123.4285 121.1205 114.0534 118.0917 127.6371 113.0766 126.8729 120.05 113.079 126.871 120.0495 119.3774 120.4791 120.1434 119.3772 120.4794 120.1433 120.5727 118.1911 121.236 120.5731 118.1912 121.2356 107.582 111.0227 111.6284 108.2451 106.8565 111.286 113.9604 125.2108 120.8135 110.378 109.4452 110.6227 108.5999 109.0283 108.7216 109.3137 110.3999 110.5544 108.809 108.7007 109.0228 113.9626 125.2112 120.8114 107.5811 111.0169 111.6313 108.2272 106.8727 111.2914 109.448 110.3772 110.6188 108.5998 108.7233 109.0286 110.4049 109.3117 110.5533 108.8081 109.0235 108.6988 114.3195 128.2698 117.239 114.3237 128.2681 117.2345 123.0015 107.5951 106.0983 107.5971 106.0906 105.1655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 15 15 1 1 6 6 1 1 1 36 36 36 1 1 14 14 1 1 1 37 37 37 1 1 26 26 1 1 25 25 1 1 7 7 2 2 8 8 2 2 7 7 5 5 6 6 6 6 11 11 7 7 13 13 8 8 43 43 3 3 17 17 21 21 3 3 3 15 15 15 21 21 21 3 3 3 15 15 15 17 17 17 5 5 5 27 27 27 4 4 4 25 25 25 32 32 32 4 4 4 25 25 25 28 28 28 3 3 3 39 39 39 4 4 4 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 36 36 36 36 36 36 37 37 37 37 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 15 15 15 15 14 14 14 14 14 14 36 36 36 36 26 26 26 26 26 26 37 37 37 37 7 7 7 7 25 25 25 25 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 6 15 6 15 6 15 14 36 14 36 14 36 26 37 26 37 26 37 7 25 7 25 7 25 7 8 7 8 14 16 14 16 15 17 21 15 17 21 38 39 38 39 25 28 32 25 28 32 38 40 38 40 6 9 6 9 26 27 26 27 5 9 5 9 10 11 10 11 12 13 12 13 12 43 12 43 10 44 10 44 9 44 9 44 2 16 2 16 2 16 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 4 28 32 4 28 32 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 37 41 42 37 41 42 36 41 42 36 41 42 175.6444 0.5972 58.3527 -116.6944 7.8451 -167.2021 -2.3463 -178.0918 163.3165 -12.4291 48.2059 -127.5397 -48.2192 127.6368 -163.3642 12.4917 2.2877 178.1436 -7.8419 167.2064 -58.3954 116.653 -175.6548 -0.6065 -6.2855 173.9783 168.1948 -11.5414 1.2157 179.7936 -173.0706 5.5073 3.3369 121.6068 -113.5907 179.1889 -62.5413 62.2612 -13.8489 171.096 170.6443 -4.4107 -3.2339 -121.4782 113.7145 -179.1941 62.5615 -62.2457 13.7398 -171.234 -170.6364 4.3899 6.2772 -173.9861 -168.2048 11.5318 -1.1438 -179.7493 173.1438 -5.4616 0.0051 -179.7515 179.7613 0.0047 179.6918 -0.4127 -0.0278 179.8677 -179.6987 0.4042 0.0214 -179.8757 0.025 179.9007 -179.8709 0.0048 -0.0245 -179.9007 179.873 -0.0033 0.0013 179.8737 -179.8706 0.0018 -2.8539 178.499 -122.9 58.4529 117.1472 -61.4999 65.0684 -175.4611 -55.689 -177.0637 -57.5932 62.1788 -59.927 59.5435 179.3155 174.2719 -66.069 54.6512 56.9058 176.5649 -62.7149 -61.0726 58.5865 179.3067 2.7448 122.7736 -117.268 -178.5818 -58.553 61.4054 175.4852 -65.0431 55.7117 57.6326 177.1043 -62.1409 -59.5161 59.9556 -179.2896 66.1038 -174.2364 -54.6199 -176.5198 -56.86 62.7565 -58.5503 61.1095 -179.274 50.339 176.0806 -71.7608 -134.0263 -8.2848 103.8739 -50.2762 -176.0168 71.8272 134.1145 8.3738 -103.7821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00151 0.00205 0.00223 0.00260 0.00262 0.00288 0.00401 0.00441 0.00605 0.00627 0.00895 0.01069 0.01260 0.01503 0.01699 0.01766 0.01804 0.01951 0.02092 0.02504 0.02520 0.02700 0.03005 0.03018 0.03046 0.03738 0.04160 0.04346 0.04365 0.04457 0.04563 0.04584 0.04586 0.04596 0.04637 0.04650 0.04657 0.04664 0.05113 0.05176 0.05738 0.05883 0.06349 0.10404 0.10591 0.10829 0.11075 0.11160 0.11770 0.11851 0.12067 0.12074 0.12317 0.12404 0.12944 0.14121 0.14203 0.14273 0.14403 0.14423 0.14626 0.14710 0.14751 0.15289 0.15749 0.15889 0.16073 0.16493 0.16874 0.17292 0.17549 0.17967 0.18406 0.18535 0.19015 0.20057 0.20124 0.20412 0.21554 0.21808 0.21973 0.23467 0.25474 0.25760 0.26633 0.26693 0.26852 0.26877 0.27005 0.27139 0.30346 0.30569 0.30637 0.31074 0.32975 0.33201 0.33604 0.34032 0.34033 0.34170 0.34176 0.34460 0.34463 0.34543 0.34575 0.35065 0.35071 0.35175 0.35189 0.37446 0.37471 0.37655 0.40168 0.40434 0.42327 0.44975 0.45677 0.46645 0.47195 0.48965 0.49782 0.68334 0.69101 0.69399 0.70666 Angle between quadratic step and forces= 72.85 degrees. 1 2 0.00078891 0.00000035 0.00000021 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.53838 3.60607 3.60617 3.53846 2.66449 2.57129 2.81508 2.52567 2.81513 2.52564 2.66450 2.57125 2.68986 2.63860 2.63861 2.64441 2.04255 2.64442 2.04254 2.64234 3.30755 3.30756 2.91744 2.90938 2.91526 2.35774 2.06336 2.06632 2.06819 2.06649 2.06177 2.06845 2.91739 2.35776 2.90951 2.91514 2.06632 2.06337 2.06819 2.06176 2.06648 2.06845 2.94816 2.35983 2.94813 2.35985 2.58175 2.65461 1.48285 2.86561 1.48264 1.78132 2.86548 1.48276 1.99065 2.06101 2.22772 2.01261 2.15409 2.11406 2.01269 2.15423 2.11395 1.99061 2.06109 2.22769 1.97356 2.21435 2.09527 1.97360 2.21432 2.09526 2.08353 2.10276 2.09690 2.08353 2.10276 2.09690 2.10439 2.06282 2.11597 2.10440 2.06283 2.11596 1.87766 1.93771 1.94828 1.88923 1.86500 1.94231 1.98898 2.18534 2.10859 1.92646 1.91018 1.93073 1.89543 1.90290 1.89755 1.90788 1.92684 1.92954 1.89908 1.89719 1.90281 1.98902 2.18535 2.10856 1.87765 1.93761 1.94833 1.88892 1.86528 1.94240 1.91023 1.92645 1.93066 1.89542 1.89758 1.90291 1.92693 1.90785 1.92952 1.89906 1.90282 1.89715 1.99525 2.23873 2.04621 1.99532 2.23870 2.04613 2.14678 1.87789 1.85176 1.87792 1.85163 1.83548 3.06557 0.01042 1.01845 -2.03670 0.13692 -2.91823 -0.04095 -3.10829 2.85041 -0.21693 0.84135 -2.22599 -0.84158 2.22768 -2.85124 0.21802 0.03993 3.10919 -0.13687 2.91830 -1.01919 2.03598 -3.06576 -0.01059 -0.10970 3.03649 2.93555 -0.20144 0.02122 3.13799 -3.02065 0.09612 0.05824 2.12244 -1.98253 3.12744 -1.09155 1.08666 -0.24171 2.98619 2.97831 -0.07698 -0.05644 -2.12020 1.98469 -3.12753 1.09190 -1.08639 0.23980 -2.98860 -2.97817 0.07662 0.10956 -3.03663 -2.93573 0.20127 -0.01996 -3.13722 3.02193 -0.09532 0.00009 -3.13726 3.13743 0.00008 3.13621 -0.00720 -0.00049 3.13928 -3.13633 0.00705 0.00037 -3.13942 0.00044 3.13986 -3.13934 0.00008 -0.00043 -3.13986 3.13938 -0.00006 0.00002 3.13939 -3.13933 0.00003 -0.04981 3.11540 -2.14501 1.02020 2.04461 -1.07338 1.13566 -3.06237 -0.97196 -3.09035 -1.00519 1.08522 -1.04592 1.03923 3.12965 3.04162 -1.15312 0.95384 0.99319 3.08164 -1.09458 -1.06592 1.02253 3.12949 0.04791 2.14280 -2.04671 -3.11684 -1.02194 1.07173 3.06279 -1.13522 0.97235 1.00588 3.09105 -1.08456 -1.03875 1.04642 -3.12919 1.15373 -3.04100 -0.95330 -3.08085 -0.99239 1.09531 -1.02189 1.06656 -3.12892 0.87858 3.07319 -1.25246 -2.33920 -0.14460 1.81294 -0.87748 -3.07207 1.25362 2.34074 0.14615 -1.81134 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 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6.537662 6.647895 6.255780 6.155482 7.338680 5.948081 1.248766 3.721879 2.403482 0.000000 4.071536 5.891107 4.326747 2.326601 4.833568 6.712375 6.218655 8.103819 7.281176 8.934801 8.651971 8.576660 7.246015 5.780471 6.493342 7.729424 6.645562 6.538393 7.677521 6.648218 6.256594 7.339583 6.155517 5.949485 4.381458 2.896193 5.318484 3.132648 4.040662 2.521202 3.633315 3.077776 2.462968 4.011302 3.531407 3.722274 1.248776 2.403419 4.483597 0.000000 4.402921 5.912973 3.565405 3.565403 5.912937 7.108096 7.108066 8.399843 8.399804 9.510698 8.654997 9.510679 8.654939 4.824895 6.012507 7.166319 5.212801 4.752174 6.262644 5.297504 5.281997 6.327665 4.845542 5.390429 6.012505 4.824882 7.166345 5.213141 6.262802 4.752156 5.298509 5.281532 4.845467 6.327416 5.389210 2.364111 2.364128 1.366203 2.557790 2.557860 0.000000 3.286347 4.767337 2.919958 2.920483 4.767704 5.854609 5.854782 7.112239 7.112554 8.171355 7.409588 8.171491 7.410141 4.221913 5.068397 6.235539 4.428980 4.305953 5.516116 4.083924 5.272177 6.219968 5.195854 5.516940 5.069124 4.222195 6.236570 4.428581 5.515794 4.304478 4.084000 5.272172 5.195747 6.220025 5.516907 2.371208 2.371076 1.404757 3.182666 3.181762 2.200909 0.000000 6.771938 5.218399 7.751534 8.343940 5.946264 4.011137 4.545707 2.708478 4.050162 1.750281 2.834951 2.748976 4.904232 7.186391 5.643147 5.136526 7.839512 8.915966 7.618964 7.696908 7.757664 7.511335 8.841526 7.572143 6.949832 8.341345 6.994407 9.276101 9.411057 10.273620 9.022234 9.026424 10.050769 9.138736 8.591828 9.085185 9.557908 9.765869 9.952174 10.651667 11.098062 9.739807 0.000000 6.771950 5.946251 8.343932 7.751462 5.218390 4.545702 4.011145 4.050157 2.708483 2.748973 4.904229 1.750285 2.834955 8.341200 6.949866 6.994545 9.277912 10.275223 9.412382 9.026098 9.024011 9.136839 10.048231 8.587533 5.643048 7.186308 5.136359 7.838005 7.617812 8.914672 7.693885 7.759019 8.842735 7.512204 7.575011 9.557732 9.085138 9.765872 10.651232 9.952120 11.098035 9.740088 3.213526 0.000000 C17H14Cl2F2FeN4O4(1-,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488.95410639999966 AuxInfo=1/0/N:17,21,28,32,8,9,10,12,6,7,15,25,36,37,14,26,38,43,44,41,42,2,5,3,4,16,27,39,40;1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22-1,23-1,24-1,25-1,26.1,27.1,28.1,29.1;/rA:44FeNNNNC3C3C3C3C3HC3HCC3O1CHHHCHHHC3CO1CHHHCHHHC3C3CO1O1FFClCl/rB:s1;s1;s1;s1;s2;s5s6;s6;s7;s8;s8;s9s10;s9;s3;s2s14;s15;s14;s17;s17;s17;s14;s21;s21;s21;s5;s4s25;s25;s26;s28;s28;s28;s26;s32;s32;s32;s3;s4;s36s37;s36;s37;s38;s38;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2191624 0.0925281 0.0685815 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= 16471 NPrTT= 93705 LenC2= 13640 LenP2D= 44088. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 561 RedAO= T EigKep= 1.67D-04 NBF= 561 NBsUse= 561 1.00D-06 EigRej= -1.00D+00 NBFU= 561 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= 587 587 587 587 587 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -2420.02127808079 -2420.02127808 1 3.8019 2.355449477239e+03 -1.320863302226e+04 4.687318849282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1108825 IEndB= 1108825 NGot= 13421772800 MDV= 13421035236 LenX= 13421035236 LenY= 13420680616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 3.8019 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 13421771234 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= 730000000 NMat= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.07D-13 1.00D-09 XBig12= 1.36D+03 1.41D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.07D-13 1.00D-09 XBig12= 2.10D+02 3.14D+00. 132 vectors produced by pass 2 Test12= 1.07D-13 1.00D-09 XBig12= 3.83D+00 4.33D-01. 132 vectors produced by pass 3 Test12= 1.07D-13 1.00D-09 XBig12= 9.17D-02 4.26D-02. 132 vectors produced by pass 4 Test12= 1.07D-13 1.00D-09 XBig12= 8.07D-04 2.93D-03. 132 vectors produced by pass 5 Test12= 1.07D-13 1.00D-09 XBig12= 4.15D-06 1.30D-04. 98 vectors produced by pass 6 Test12= 1.07D-13 1.00D-09 XBig12= 2.29D-08 9.80D-06. 34 vectors produced by pass 7 Test12= 1.07D-13 1.00D-09 XBig12= 1.14D-10 5.91D-07. 3 vectors produced by pass 8 Test12= 1.07D-13 1.00D-09 XBig12= 4.08D-13 3.41D-08. 3 vectors produced by pass 9 Test12= 1.07D-13 1.00D-09 XBig12= 1.05D-14 1.15D-08. 3 vectors produced by pass 10 Test12= 1.07D-13 1.00D-09 XBig12= 2.65D-14 1.64D-08. 3 vectors produced by pass 11 Test12= 1.07D-13 1.00D-09 XBig12= 1.89D-13 7.80D-08. 1 vectors produced by pass 12 Test12= 1.07D-13 1.00D-09 XBig12= 5.57D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 937 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 472.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 631.439 0.010 537.253 13.181 0.032 247.562 660.528 0.017 590.024 15.851 0.053 271.311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Fe N N N N C C C C C H C H C C O C H H H C H H H C C O C H H H C H H H C C C O O F F Cl Cl 57 14 14 14 14 13 13 13 13 13 1 13 1 13 13 17 13 1 1 1 13 1 1 1 13 13 17 13 1 1 1 13 1 1 1 13 13 13 17 17 19 19 35 35 0.00002 -0.02341 -0.02438 -0.02436 -0.02341 0.00008 0.00009 0.00037 0.00037 0.00023 -0.00010 0.00024 -0.00010 -0.00238 0.00152 0.00450 0.00069 0.00000 -0.00015 -0.00004 0.00037 -0.00011 -0.00003 -0.00004 0.00152 -0.00238 0.00450 0.00069 -0.00015 0.00000 -0.00004 0.00037 -0.00003 -0.00011 -0.00004 -0.00132 -0.00131 -0.00079 0.00661 0.00661 -0.00027 0.00146 0.00013 0.00013 0.00074 -2.52092 -2.62546 -2.62343 -2.52107 0.03154 0.03224 0.13806 0.13745 0.08778 -0.14903 0.08846 -0.14875 -0.89010 0.57024 -0.91000 0.25873 0.00336 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2506 36.6693 39.5961 47.8139 65.5367 71.5219 78.1534 103.0458 130.6468 131.5111 163.0056 171.8950 175.2815 194.6196 194.9559 205.3309 210.1329 218.0289 232.5724 234.5888 237.2692 239.7113 249.1241 251.6733 252.9438 253.6353 287.3917 288.9979 319.3701 325.9499 331.5301 341.0727 342.0863 370.6166 371.8094 390.3235 413.4988 417.7665 456.3988 459.7425 462.9554 469.8888 485.9002 494.6126 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 4-A -2420.0212781 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