Gaussian 09 GINC-N277 CRAIGMI 1Fe OH ES64L-G09RevE.01 9-Apr-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 132 132 C1[X(C14H25N4NiO2)] C1[X(C14H25N4NiO2)] UTPSSh Gen FOpt #p opt freq gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh 314.86879999999985 2 6 AuxInfo=1/1/N:25,36,8,6,5,4,13,32,19,40,22,29,16,3,2,12,35,11;1;44;43;46/E:(1,2)(7,8)(9,10)(11,12)(16,17);;;;/CRV:3.2,4.3,5.3,6.3,14.3,15-1;;;;/rA:46NiNC3C3C3C3HC2HHNNCHHCHHCHHCHHCHHHCHHCHHNCHHHCHHO0OHH0/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;;;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s32;s35;s36;s36;s36;s29s35;s40;s40;;s1;s44;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/73983/Gau-72716.inp" -scrdir="/localscratch/73983/" chk=1Ni_OHO-HS-axial.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh 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 6/7=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=2,8=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 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1Fe OH 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 45 46 58 14 12 12 12 12 1 12 1 1 14 14 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 12 1 1 1 12 1 1 16 16 1 1 57.9353471 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 1.0078250 0 2 0 0 0 0 1 0 1 1 2 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 0 1 1 1 0 1 1 0 0 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 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 R49 R50 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 11 12 12 12 13 13 13 16 16 19 19 19 22 22 25 25 25 28 29 29 29 32 32 32 35 35 36 36 36 40 40 44 2 12 35 43 44 3 4 5 16 6 7 8 9 8 10 46 16 22 29 13 19 25 14 15 32 17 18 20 21 22 23 24 26 27 28 45 30 31 40 33 34 35 36 40 37 38 39 41 42 45 2.177 2.2238 2.2299 2.3128 1.8701 1.3502 1.3492 1.3949 1.5067 1.3904 1.0847 1.3953 1.0844 1.3976 1.0837 1.47 1.4844 1.5022 1.4998 1.494 1.4896 1.4873 1.0975 1.0929 1.5225 1.0948 1.0966 1.0913 1.0981 1.529 1.0889 1.0956 1.0912 1.0975 1.0901 2.3107 1.092 1.0923 1.5376 1.0959 1.088 1.4928 1.4838 1.484 1.0907 1.0971 1.0923 1.0923 1.098 0.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 2 12 12 35 35 43 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 16 16 22 1 1 1 13 13 19 12 12 12 14 14 15 3 3 3 11 11 17 12 12 12 20 20 21 11 11 11 19 19 23 12 12 12 26 26 27 25 11 11 11 30 30 31 13 13 13 33 33 34 1 1 1 32 32 36 35 35 35 37 37 38 29 29 29 35 35 41 1 28 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 36 36 40 40 40 40 40 40 44 45 12 35 43 44 35 44 43 44 44 3 4 4 5 16 16 6 7 7 8 9 9 8 10 10 6 46 46 22 29 29 13 19 25 19 25 25 14 15 32 15 32 32 11 17 18 17 18 18 20 21 22 21 22 22 19 23 24 23 24 24 26 27 28 27 28 28 45 30 31 40 31 40 40 33 34 35 34 35 35 32 36 40 36 40 40 37 38 39 38 39 39 35 41 42 41 42 42 45 44 90.5317 147.0116 86.5621 109.2646 80.8711 95.8162 97.4904 103.2874 92.3283 118.2301 121.6687 120.0089 121.1551 115.8296 122.9589 121.8526 116.2969 121.8503 119.0417 119.6242 121.3338 118.5513 119.8944 121.5541 119.3866 120.1543 120.4586 110.5567 111.4271 112.0095 105.6829 107.8471 112.0491 115.1487 108.3541 107.8441 109.713 106.1741 113.3345 108.1856 109.9691 109.2807 110.6998 108.231 110.4883 108.5809 111.1327 107.591 106.1731 109.4064 114.4555 107.6532 110.1618 108.7723 113.9631 108.6874 109.2887 110.2927 107.8558 106.4843 109.482 109.8409 109.4971 109.0845 109.6982 109.2242 107.8032 109.5765 109.089 112.1837 106.8202 108.2338 110.7866 108.8861 111.846 110.7819 106.7721 109.3869 109.0639 110.0644 107.5248 104.8541 111.0329 112.8238 110.2378 109.395 110.0289 109.201 109.3754 109.3491 109.4762 111.8432 110.6776 109.757 106.5593 110.0465 107.8382 114.1878 102.243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A100 A101 12 12 1 1 43 43 2 2 -1 -2 177.0937 estimate D2E/DX2|estimate D2E/DX2 187.6169 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 12 12 35 35 43 43 44 44 2 2 2 35 35 35 44 44 44 2 2 2 12 12 12 43 43 43 44 44 44 2 12 35 43 1 1 4 4 1 1 3 3 2 2 16 16 2 2 2 5 5 5 2 2 7 7 3 3 9 9 4 4 10 10 22 22 22 29 29 29 16 16 16 29 29 29 16 16 16 22 22 22 1 1 1 19 19 19 25 25 25 1 1 1 13 13 13 25 25 25 1 1 1 13 13 13 19 19 19 12 12 12 14 14 14 15 15 15 12 12 12 20 20 20 21 21 21 12 26 27 25 11 11 11 30 30 30 31 31 31 13 13 13 33 33 33 34 34 34 1 1 1 32 32 32 40 40 40 1 1 1 32 32 32 36 36 36 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 44 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 35 35 35 44 44 44 44 3 3 3 3 4 4 4 4 5 5 5 5 16 16 16 16 16 16 6 6 6 6 8 8 8 8 8 8 8 8 16 16 16 16 16 16 22 22 22 22 22 22 29 29 29 29 29 29 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 28 28 28 45 40 40 40 40 40 40 40 40 40 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 45 3 4 3 4 3 4 3 4 13 19 25 13 19 25 13 19 25 32 36 40 32 36 40 32 36 40 32 36 40 45 45 45 45 5 16 5 16 6 7 6 7 8 9 8 9 11 17 18 11 17 18 8 10 8 10 6 46 6 46 5 46 5 46 3 17 18 3 17 18 19 23 24 19 23 24 30 31 40 30 31 40 14 15 32 14 15 32 14 15 32 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 11 23 24 11 23 24 11 23 24 45 45 45 44 35 41 42 35 41 42 35 41 42 1 36 40 1 36 40 1 36 40 37 38 39 37 38 39 37 38 39 29 41 42 29 41 42 29 41 42 28 -96.9585 86.5358 -23.0465 160.4478 75.4246 -101.0812 166.6918 -9.8139 168.6374 44.9876 -73.5495 20.6333 -103.0165 138.4464 -81.9361 154.4141 35.877 -72.8127 166.1212 48.7956 3.8731 -117.193 125.4814 -168.0608 70.8732 -46.4524 97.7441 -23.3219 -140.6475 31.7874 -60.8194 -142.7827 118.9577 -177.0919 0.2559 -0.5261 176.8216 176.4733 -3.3623 0.0285 -179.807 0.7384 -179.4465 -176.4162 3.3988 31.7463 -87.1415 155.2936 -150.9588 90.1534 -27.4115 0.2411 -179.8675 -179.9325 -0.0411 -0.4549 179.7876 179.7333 -0.0242 -0.0174 179.7393 -179.907 -0.1502 73.5844 -167.7398 -49.5909 -161.1664 -42.4906 75.6583 -102.1559 134.4097 18.5777 132.9252 9.4907 -106.3412 3.9486 -112.6708 124.1902 128.3848 11.7654 -111.3735 -166.9647 76.3487 -43.6212 -48.0521 -164.7387 75.2914 72.7728 -43.9139 -163.8838 -76.4094 167.682 45.3358 165.8885 49.9799 -72.3663 44.7859 -71.1227 166.5311 58.7218 178.4809 -61.579 174.9309 -65.31 54.6301 -59.8171 59.942 179.8821 170.0512 -72.1912 49.7147 -66.7461 51.0114 172.9173 51.8675 169.6251 -68.469 -39.1703 83.3891 -160.7011 80.3645 -157.0761 -41.1663 -161.8607 -39.3013 76.6085 70.3219 -49.8469 -169.3611 -88.0584 30.1078 -88.5438 152.5445 151.1261 32.4744 -86.4372 -92.0704 149.278 30.3663 -27.9207 91.0199 -144.6528 -147.9584 -29.0179 95.3094 95.6009 -145.4585 -21.1312 67.9354 -171.8861 -51.7049 -52.5207 67.6578 -172.161 -178.3023 -58.1238 62.0575 -55.9278 65.1412 -178.199 63.8546 -175.0763 -58.4166 -171.3832 -50.3141 66.3456 71.2832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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= 14535 NPrTT= 68715 LenC2= 13400 LenP2D= 40655. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.34D-04 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00208 0.00445 0.00474 0.00572 0.00613 0.00660 0.00849 0.00938 0.01111 0.01390 0.01582 0.01686 0.02039 0.02134 0.02149 0.02152 0.02171 0.02235 0.02270 0.02279 0.02395 0.02586 0.02852 0.02894 0.03637 0.03768 0.03866 0.04076 0.04239 0.04519 0.04696 0.04816 0.04939 0.05041 0.05078 0.05202 0.05441 0.05639 0.05834 0.05924 0.05955 0.05970 0.06307 0.06447 0.06791 0.06883 0.07030 0.07333 0.08084 0.08165 0.08257 0.08341 0.08437 0.08581 0.08883 0.09125 0.09290 0.09527 0.09834 0.09941 0.10195 0.10402 0.11007 0.11055 0.11616 0.11795 0.12874 0.13447 0.13818 0.14061 0.14627 0.14958 0.15870 0.15963 0.15998 0.16004 0.16011 0.16034 0.16093 0.16445 0.17322 0.17563 0.20057 0.21857 0.22325 0.23173 0.25003 0.27489 0.27917 0.29346 0.29595 0.30215 0.30722 0.31746 0.32204 0.32603 0.32701 0.33427 0.33575 0.33895 0.33938 0.33967 0.33973 0.34010 0.34057 0.34131 0.34155 0.34242 0.34314 0.34509 0.34536 0.34545 0.34573 0.34632 0.34673 0.34747 0.34965 0.35084 0.35475 0.35541 0.35583 0.35970 0.38274 0.41620 0.42817 0.45811 0.46288 0.47634 0.50611 0.51440 0.54994 RFO step: Lambda=-1.68610962D-08. 1 2 0.00023079 0.00000006 0.00000045 0.00000045 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 R49 R50 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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 4.02603 4.04007 4.03133 3.42717 3.66401 2.55514 2.54336 2.63507 2.84919 2.63102 2.04874 2.63736 2.04896 2.63822 2.04779 2.05031 2.81794 2.84978 2.84531 2.82786 2.81748 2.81283 2.07230 2.06419 2.87989 2.06922 2.06870 2.06259 2.07405 2.88145 2.05667 2.06823 2.06042 2.07304 2.06096 4.57655 2.06255 2.06184 2.90800 2.07045 2.05666 2.82006 2.80170 2.81223 2.06053 2.07249 2.06158 2.06532 2.07345 1.85702 1.61519 2.80628 1.54250 1.81139 1.48609 1.62652 1.63833 1.66490 1.51703 1.94723 2.23945 2.09448 2.11624 2.02465 2.14113 2.12436 2.03973 2.11909 2.07636 2.08728 2.11954 2.07270 2.08831 2.12216 2.08207 2.09779 2.10332 1.94456 1.95785 1.95999 1.83103 1.83598 2.00101 2.01663 1.89288 1.88968 1.91197 1.85086 1.97985 1.89312 1.91907 1.90613 1.93844 1.89048 1.93490 1.87860 1.92511 1.89455 1.85651 1.91242 1.97446 1.88353 1.92790 1.90655 1.96834 1.89188 1.90012 1.93049 1.90070 1.86953 1.91420 1.91178 1.91154 1.90185 1.91641 1.90798 1.89467 1.90635 1.89133 1.95867 1.87413 1.89232 1.93901 1.89856 1.95386 1.93362 1.86759 1.90861 1.90009 1.88055 1.95504 1.77536 1.94451 1.96606 1.93554 1.90833 1.91066 1.90929 1.90861 1.91226 1.91463 1.95331 1.92702 1.91359 1.86080 1.91719 1.89038 1.96188 1.57472 3.15769 3.14761 -1.70298 1.36933 -0.26245 2.80986 1.43260 -1.77828 2.94106 -0.26982 3.07314 0.93817 -1.13563 0.26515 -1.86982 2.33956 -1.39548 2.75274 0.67894 -1.30139 2.83714 0.76927 0.16087 -1.98379 2.23153 -2.98031 1.15821 -0.90965 1.77981 -0.36485 -2.43271 0.30280 -1.32748 -2.81834 1.83121 3.06081 -0.13149 -0.01802 3.07287 -3.06102 0.08172 0.00616 -3.13428 0.01641 -3.12662 -3.07104 0.06912 0.64808 -1.41143 2.79486 -2.54501 1.67866 -0.39824 0.00693 -3.14143 -3.13587 -0.00104 -0.00306 3.14071 3.14000 0.00058 -0.00819 3.13122 3.14031 -0.00347 1.26277 -2.95371 -0.88963 -2.80610 -0.73940 1.32468 -1.71364 2.42596 0.39795 2.35640 0.21282 -1.81520 0.03019 -2.00636 2.12924 2.23618 0.19963 -1.94796 -2.81798 1.42551 -0.66646 -0.80506 -2.84474 1.34646 1.31939 -0.72030 -2.81227 -1.36751 2.88395 0.75206 2.90558 0.87385 -1.25804 0.77942 -1.25231 2.89899 1.03473 3.12126 -1.06953 3.07406 -1.12260 0.96980 -1.00864 1.07789 -3.11290 2.95904 -1.26400 0.86057 -1.17653 0.88362 3.00819 0.89882 2.95897 -1.19965 -0.70081 1.42106 -2.81207 1.37803 -2.78329 -0.73323 -2.83598 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0.00084 0.00065 0.00057 0.00022 -0.00041 -0.00039 -0.00003 -0.00000 0.00048 0.00046 0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00030 0.00031 0.00029 0.00032 0.00033 0.00031 0.00001 -0.00007 0.00003 -0.00004 0.00002 0.00005 0.00001 0.00005 -0.00002 -0.00006 0.00005 0.00001 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00013 -0.00010 -0.00003 -0.00011 -0.00008 0.00010 0.00009 0.00008 0.00005 0.00004 0.00003 0.00002 -0.00000 -0.00001 0.00014 0.00012 0.00011 0.00012 0.00010 0.00009 0.00004 0.00001 -0.00004 -0.00007 -0.00010 -0.00015 -0.00005 -0.00009 -0.00014 0.00053 0.00055 0.00062 0.00053 0.00055 0.00062 0.00052 0.00053 0.00060 0.00001 0.00005 -0.00005 -0.00003 0.00002 -0.00008 0.00001 0.00005 -0.00004 0.00007 0.00011 0.00014 0.00001 0.00005 0.00008 0.00004 0.00007 0.00011 -0.00030 -0.00025 -0.00023 0.00028 -0.00012 -0.00009 -0.00012 -0.00016 -0.00013 -0.00017 -0.00013 -0.00010 -0.00014 -0.00000 -0.00002 -0.00007 -0.00012 -0.00014 -0.00019 -0.00011 -0.00013 -0.00019 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00003 0.00007 0.00003 0.00008 0.00014 0.00009 0.00014 0.00008 0.00003 0.00008 -0.00076 4.02640 4.03983 4.03105 3.42750 3.66408 2.55515 2.54334 2.63507 2.84917 2.63104 2.04874 2.63736 2.04896 2.63820 2.04779 2.05025 2.81794 2.84975 2.84529 2.82789 2.81750 2.81284 2.07229 2.06420 2.87987 2.06921 2.06870 2.06260 2.07405 2.88148 2.05667 2.06822 2.06043 2.07305 2.06095 4.57615 2.06254 2.06184 2.90805 2.07045 2.05666 2.82008 2.80172 2.81220 2.06053 2.07249 2.06158 2.06531 2.07345 1.85701 1.61526 2.80633 1.54200 1.81119 1.48611 1.62705 1.63872 1.66506 1.51657 1.94714 2.23949 2.09451 2.11622 2.02467 2.14113 2.12436 2.03971 2.11911 2.07635 2.08729 2.11955 2.07268 2.08830 2.12219 2.08210 2.09777 2.10331 1.94452 1.95785 1.96002 1.83108 1.83605 2.00091 2.01663 1.89288 1.88967 1.91198 1.85088 1.97976 1.89313 1.91909 1.90617 1.93843 1.89048 1.93491 1.87860 1.92510 1.89456 1.85651 1.91243 1.97443 1.88356 1.92785 1.90659 1.96831 1.89188 1.90008 1.93056 1.90070 1.86953 1.91418 1.91181 1.91158 1.90186 1.91634 1.90800 1.89526 1.90632 1.89133 1.95868 1.87415 1.89232 1.93901 1.89867 1.95380 1.93359 1.86760 1.90861 1.90005 1.88059 1.95502 1.77541 1.94449 1.96603 1.93553 1.90834 1.91066 1.90929 1.90861 1.91227 1.91462 1.95329 1.92699 1.91359 1.86080 1.91719 1.89042 1.96180 1.57522 3.15726 3.14757 -1.70269 1.36919 -0.26189 2.80999 1.43292 -1.77837 2.94079 -0.27051 3.07321 0.93819 -1.13558 0.26518 -1.86984 2.33957 -1.39557 2.75259 0.67882 -1.30167 2.83687 0.76899 0.16086 -1.98379 2.23152 -2.98022 1.15832 -0.90955 1.78032 -0.36433 -2.43220 0.30364 -1.32683 -2.81777 1.83143 3.06040 -0.13188 -0.01804 3.07286 -3.06054 0.08218 0.00618 -3.13428 0.01641 -3.12661 -3.07105 0.06911 0.64838 -1.41112 2.79515 -2.54469 1.67899 -0.39793 0.00693 -3.14149 -3.13584 -0.00108 -0.00304 3.14076 3.14001 0.00063 -0.00821 3.13116 3.14036 -0.00345 1.26273 -2.95376 -0.88966 -2.80615 -0.73945 1.32464 -1.71369 2.42583 0.39785 2.35637 0.21271 -1.81528 0.03029 -2.00627 2.12932 2.23624 0.19968 -1.94793 -2.81796 1.42551 -0.66647 -0.80492 -2.84463 1.34657 1.31951 -0.72020 -2.81219 -1.36747 2.88396 0.75202 2.90551 0.87375 -1.25819 0.77937 -1.25239 2.89885 1.03527 3.12180 -1.06891 3.07460 -1.12205 0.97042 -1.00811 1.07842 -3.11229 2.95904 -1.26394 0.86052 -1.17656 0.88364 3.00810 0.89883 2.95903 -1.19969 -0.70073 1.42116 -2.81192 1.37804 -2.78324 -0.73315 -2.83594 -0.71404 1.33606 1.18231 -0.92055 -3.00607 -1.56890 0.50478 -1.56503 2.63670 2.61190 0.54209 -1.53936 -1.61574 2.59764 0.51618 -0.56083 1.59026 -2.50495 -2.65342 -0.50233 1.68565 1.59488 -2.53722 -0.34924 1.17949 -3.01316 -0.91468 -0.92853 1.16200 -3.02271 -3.13337 -1.04284 1.05564 -0.89235 1.21631 -3.02221 1.11624 -3.05828 -1.01362 -2.97411 -0.86544 1.17922 1.38117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001263 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.454761e-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 R49 R50 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 11 12 12 12 13 13 13 16 16 19 19 19 22 22 25 25 25 28 29 29 29 32 32 32 35 35 36 36 36 40 40 44 2 12 35 43 44 3 4 5 16 6 7 8 9 8 10 46 16 22 29 13 19 25 14 15 32 17 18 20 21 22 23 24 26 27 28 45 30 31 40 33 34 35 36 40 37 38 39 41 42 45 2.1305 2.1379 2.1333 1.8136 1.9389 1.3521 1.3459 1.3944 1.5077 1.3923 1.0841 1.3956 1.0843 1.3961 1.0836 1.085 1.4912 1.508 1.5057 1.4964 1.4909 1.4885 1.0966 1.0923 1.524 1.095 1.0947 1.0915 1.0975 1.5248 1.0883 1.0945 1.0903 1.097 1.0906 2.4218 1.0915 1.0911 1.5388 1.0956 1.0883 1.4923 1.4826 1.4882 1.0904 1.0967 1.0909 1.0929 1.0972 0.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 2 12 12 35 35 43 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 16 16 22 1 1 1 13 13 19 12 12 12 14 14 15 3 3 3 11 11 17 12 12 12 20 20 21 11 11 11 19 19 23 12 12 12 26 26 27 25 11 11 11 30 30 31 13 13 13 33 33 34 1 1 1 32 32 36 35 35 35 37 37 38 29 29 29 35 35 41 1 28 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 36 36 40 40 40 40 40 40 44 45 12 35 43 44 35 44 43 44 44 3 4 4 5 16 16 6 7 7 8 9 9 8 10 10 6 46 46 22 29 29 13 19 25 19 25 25 14 15 32 15 32 32 11 17 18 17 18 18 20 21 22 21 22 22 19 23 24 23 24 24 26 27 28 27 28 28 45 30 31 40 31 40 40 33 34 35 34 35 35 32 36 40 36 40 40 37 38 39 38 39 39 35 41 42 41 42 42 45 44 92.5433 160.7882 88.3789 103.785 85.1467 93.1926 93.8691 95.3916 86.9196 111.5681 128.3111 120.0049 121.2515 116.0037 122.6775 121.7171 116.8679 121.415 118.9668 119.5925 121.4407 118.757 119.6513 121.5906 119.294 120.1948 120.5111 111.4154 112.1766 112.2991 104.9101 105.1942 114.6496 115.5445 108.4539 108.2708 109.5477 106.0462 113.4369 108.468 109.9545 109.2134 111.0646 108.3166 110.8619 107.6359 110.3004 108.5495 106.3703 109.5738 113.128 107.9185 110.4606 109.237 112.7774 108.3969 108.8688 110.6089 108.9023 107.1164 109.6758 109.5372 109.5234 108.9679 109.8024 109.3189 108.5567 109.226 108.3652 112.2236 107.3795 108.4218 111.097 108.7794 111.9478 110.7884 107.0051 109.3554 108.8669 107.7476 112.0157 101.7206 111.4124 112.6471 110.8984 109.3395 109.4728 109.3943 109.3553 109.5646 109.7003 111.9163 110.4099 109.6407 106.6162 109.8469 108.3108 112.4072 90.2249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 12 1 43 2 -1 180.9222 -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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 12 12 35 35 43 43 44 44 2 2 2 35 35 35 44 44 44 2 2 2 12 12 12 43 43 43 44 44 44 2 12 35 43 1 1 4 4 1 1 3 3 2 2 16 16 2 2 2 5 5 5 2 2 7 7 3 3 9 9 4 4 10 10 22 22 22 29 29 29 16 16 16 29 29 29 16 16 16 22 22 22 1 1 1 19 19 19 25 25 25 1 1 1 13 13 13 25 25 25 1 1 1 13 13 13 19 19 19 12 12 12 14 14 14 15 15 15 12 12 12 20 20 20 21 21 21 12 26 27 25 11 11 11 30 30 30 31 31 31 13 13 13 33 33 33 34 34 34 1 1 1 32 32 32 40 40 40 1 1 1 32 32 32 36 36 36 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 35 35 35 44 44 44 44 3 3 3 3 4 4 4 4 5 5 5 5 16 16 16 16 16 16 6 6 6 6 8 8 8 8 8 8 8 8 16 16 16 16 16 16 22 22 22 22 22 22 29 29 29 29 29 29 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 28 28 28 45 40 40 40 40 40 40 40 40 40 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 3 4 3 4 3 4 3 4 13 19 25 13 19 25 13 19 25 32 36 40 32 36 40 32 36 40 32 36 40 45 45 45 45 5 16 5 16 6 7 6 7 8 9 8 9 11 17 18 11 17 18 8 10 8 10 6 46 6 46 5 46 5 46 3 17 18 3 17 18 19 23 24 19 23 24 30 31 40 30 31 40 14 15 32 14 15 32 14 15 32 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 11 23 24 11 23 24 11 23 24 45 45 45 44 35 41 42 35 41 42 35 41 42 1 36 40 1 36 40 1 36 40 37 38 39 37 38 39 37 38 39 29 41 42 29 41 42 29 41 42 -97.5736 78.4569 -15.0371 160.9934 82.0818 -101.8877 168.5102 -15.4593 176.0779 53.7533 -65.0668 15.1918 -107.1328 134.0471 -79.9552 157.7202 38.9001 -74.5639 162.5559 44.076 9.2172 -113.6629 127.8572 -170.7592 66.3606 -52.1193 101.9757 -20.9044 -139.3843 17.3491 -76.0589 -161.4791 104.9205 175.3716 -7.5339 -1.0322 176.0623 -175.3836 4.6824 0.3531 -179.5809 0.94 -179.1422 -175.9574 3.9605 37.1325 -80.8689 160.1336 -145.8186 96.18 -22.8175 0.397 -179.9905 -179.6719 -0.0595 -0.1752 179.9495 179.9085 0.0333 -0.469 179.4058 179.9264 -0.1987 72.3517 -169.2351 -50.972 -160.7777 -42.3645 75.8986 -98.1845 138.9972 22.8008 135.0117 12.1934 -104.0031 1.73 -114.9558 121.9964 128.1239 11.4381 -111.6097 -161.4585 81.676 -38.1854 -46.1263 -162.9919 77.1467 75.5955 -41.2701 -161.1315 -78.3524 165.2383 43.0899 166.4774 50.0681 -72.0803 44.6575 -71.7518 166.0998 59.2859 178.8349 -61.2794 176.1308 -64.3202 55.5655 -57.7906 61.7584 -178.3559 169.5403 -72.4217 49.3069 -67.4102 50.6278 172.3564 51.4987 169.5367 -68.7348 -40.1533 81.4206 -161.1195 78.9554 -159.4707 -42.0108 -162.4897 -40.9158 76.544 67.7589 -52.7294 -172.2218 -89.907 28.9283 -89.6647 151.0789 149.6602 31.0672 -88.1892 -92.5677 148.8393 29.5829 -32.133 91.1163 -143.5187 -152.0225 -28.7732 96.5918 91.3865 -145.3642 -19.9992 67.5803 -172.641 -52.4066 -53.1995 66.5792 -173.1864 -179.5312 -59.7525 60.4819 -51.1319 69.6882 -173.1645 63.9482 -175.2317 -58.0844 -170.408 -49.5879 67.5594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.1300000000e+00 1.0000000000e+00 3 4 5 6 8 13 16 19 22 25 29 32 36 40 6-31g(d) 7 9 10 14 15 17 18 20 21 23 24 26 27 28 30 31 33 34 37 38 39 41 42 45 46 6-31g(d,p) 2 11 12 35 6-31+g(d) 43 44 6-31+g(d) 1 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 0.00000000 0.00000000 0.00000000 0.00000000 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 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 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 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 7 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 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 370 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 46 46 46 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 0 0 314.86879999999985 AuxInfo=1/1/N:25,36,8,6,5,4,13,32,19,40,22,29,16,3,2,12,35,11;1;44;43;46/E:(1,2)(7,8)(9,10)(11,12)(16,17);;;;/CRV:3.2,4.3,5.3,6.3,14.3,15-1;;;;/rA:46NiNC3C3C3C3HC2HHNNCHHCHHCHHCHHCHHHCHHCHHNCHHHCHHO0OHH0/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;;;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s32;s35;s36;s36;s36;s29s35;s40;s40;;s1;s44;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.176994 0.000000 3.056646 1.350202 0.000000 3.105453 1.349218 2.337871 0.000000 4.392871 2.391158 1.394916 2.746801 0.000000 4.427493 2.394513 2.758300 1.390419 2.411212 0.000000 3.101327 2.072108 3.295726 1.084684 3.830284 2.168301 0.000000 4.946602 2.771610 2.404686 2.396643 1.395345 1.397554 3.396902 0.000000 5.198027 3.363989 2.148789 3.830732 1.084441 3.404861 4.913587 2.167202 0.000000 5.247837 3.366384 3.841403 2.146994 3.405208 1.083680 2.502984 2.170854 4.321095 0.000000 2.361485 2.719903 2.460655 4.044949 3.731701 4.957058 4.587229 4.825408 4.102887 5.991248 0.000000 2.223798 3.126409 3.878857 3.794681 5.036200 4.973607 3.721593 5.501692 5.794897 5.695841 2.903603 0.000000 2.995591 4.467529 5.145802 5.213682 6.383582 6.442681 5.043816 6.953919 7.062903 7.156855 3.567550 1.494022 0.000000 4.004894 5.218015 5.791117 5.910244 6.932067 7.038855 5.774291 7.494434 7.549179 7.723131 4.213348 2.131356 1.097471 0.000000 3.222245 4.875821 5.757380 5.447256 7.003777 6.744674 5.063093 7.436183 7.776923 7.353171 4.375419 2.082348 1.092892 1.774126 0.000000 3.087984 2.422006 1.506749 3.682240 2.550095 4.261592 4.492833 3.811656 2.770183 5.343416 1.484382 3.978963 4.918247 5.556393 5.664426 0.000000 3.311711 2.893745 2.121557 4.103945 3.043035 4.688316 4.862695 4.251930 3.195538 5.743332 2.106565 4.686808 5.512132 6.264993 6.155577 1.094795 0.000000 4.114747 3.308385 2.151658 4.462128 2.703742 4.806261 5.359644 4.080039 2.508373 5.880503 2.140042 4.670911 5.560134 6.043015 6.417304 1.096644 1.768302 0.000000 3.032247 3.110637 3.382109 3.888427 4.348880 4.771939 4.176519 4.965555 4.932132 5.588843 2.541643 1.489572 2.518417 2.694301 3.400396 3.419711 4.366383 3.808727 0.000000 3.265366 2.622877 2.906093 3.145395 3.637876 3.846641 3.539180 4.056847 4.307478 4.621059 2.964662 2.077315 3.402076 3.618245 4.120009 3.393689 4.382285 3.769330 1.091269 0.000000 4.033423 4.166420 4.379345 4.823953 5.212151 5.609737 5.052277 5.779735 5.709123 6.348529 3.448204 2.124060 2.701311 2.411692 3.612272 4.364526 5.346206 4.581322 1.098103 1.767340 0.000000 3.184148 3.295267 3.052649 4.421530 4.083167 5.222436 4.941766 5.075587 4.405107 6.196349 1.502188 2.538156 3.198314 3.473064 4.199652 2.454769 3.388327 2.637060 1.528958 2.163044 2.150383 0.000000 3.818402 4.318347 4.087429 5.461878 5.116515 6.306073 5.906758 6.152554 5.340848 7.270741 2.119051 2.988238 3.137279 3.219764 4.210276 3.260338 4.057761 3.308232 2.162901 3.038163 2.363925 1.088872 0.000000 4.015654 3.561704 2.960288 4.601517 3.662539 5.126228 5.295312 4.720720 3.776814 6.108684 2.131728 3.428314 4.222122 4.376535 5.224214 2.442558 3.479855 2.202262 2.136671 2.355994 2.566516 1.095616 1.750155 0.000000 3.104898 3.576662 4.566822 3.709892 5.508921 4.804734 3.333807 5.610940 6.391836 5.275353 4.234108 1.487260 2.417314 2.763489 2.469390 5.068217 5.789946 5.769642 2.405925 2.460839 2.732222 3.797522 4.324706 4.490929 0.000000 3.212397 3.020401 4.054611 2.848752 4.810213 3.822055 2.490756 4.713411 5.754164 4.221092 4.333817 2.117826 3.371229 3.758861 3.480641 4.856440 5.589292 5.552585 2.631964 2.213296 3.119373 3.983480 4.725312 4.482431 1.091206 0.000000 4.102288 4.467983 5.312552 4.570130 6.152137 5.509628 4.252442 6.240582 6.963740 5.921233 4.883914 2.127052 2.698772 2.590382 2.825904 5.766769 6.588330 6.329297 2.640951 2.751038 2.506041 4.134824 4.513946 4.736486 1.097465 1.782772 0.000000 3.240712 4.095480 5.238516 4.131783 6.243426 5.321755 3.506136 6.278987 7.181343 5.696638 4.837583 2.117168 2.601784 3.091497 2.173549 5.722326 6.302863 6.533148 3.362301 3.491571 3.708306 4.626408 5.082134 5.421855 1.090075 1.783501 1.783398 0.000000 3.184503 4.073644 3.773548 5.412985 4.988561 6.357409 5.881773 6.173688 5.187365 7.396888 1.499841 3.879053 4.020809 4.651427 4.797351 2.465674 2.561117 2.860365 3.707094 4.348216 4.420569 2.488934 2.447749 3.114242 5.328716 5.617006 5.938941 5.785386 0.000000 3.825524 4.413436 3.880613 5.751985 4.948278 6.562230 6.327547 6.215450 4.986791 7.624380 2.130606 4.833069 5.086171 5.737669 5.823070 2.435107 2.154463 2.675791 4.579297 5.070628 5.338577 3.267445 3.324621 3.628409 6.236137 6.404166 6.897982 6.693456 1.091980 0.000000 4.008555 4.842430 4.459956 6.164421 5.580918 7.059494 6.647564 6.803680 5.670802 8.101076 2.124690 4.176394 4.114858 4.509337 5.014006 3.135493 3.421900 3.216638 3.791965 4.564791 4.260706 2.459043 1.977462 2.994111 5.654305 6.040713 6.086214 6.192228 1.092335 1.753836 0.000000 3.079790 4.822480 5.265738 5.835518 6.597326 7.075322 5.813365 7.403987 7.138915 7.914921 3.153397 2.520338 1.522507 2.159570 2.147391 4.623336 5.024998 5.224568 3.204484 4.191460 3.520346 3.146217 2.795061 4.223916 3.784169 4.598210 4.177326 3.934893 3.023823 4.080679 3.053601 0.000000 3.999929 5.869035 6.347141 6.840819 7.687522 8.112791 6.731110 8.485903 8.220581 8.920960 4.191418 3.443106 2.144541 2.523127 2.413998 5.659423 5.985645 6.237177 4.202132 5.209986 4.359424 4.173400 3.668305 5.226231 4.525325 5.441841 4.810203 4.504026 3.825647 4.824764 3.738300 1.095862 0.000000 3.562870 4.972652 5.143752 6.096027 6.407428 7.219261 6.251961 7.351038 6.803000 8.128979 2.835558 2.898353 2.175914 2.464353 3.060975 4.303384 4.786969 4.698931 3.052019 4.099550 3.259684 2.600913 1.953503 3.586093 4.283274 5.007874 4.560567 4.661421 2.547492 3.611415 2.238776 1.088009 1.752938 0.000000 2.229924 4.225594 4.710674 5.295055 6.103103 6.577429 5.284010 6.920314 6.679836 7.440588 2.751509 2.888653 2.481797 3.429190 2.788915 4.042672 4.156917 4.837821 3.698211 4.469589 4.367953 3.433775 3.402266 4.477669 4.145690 4.739168 4.851847 4.165239 2.502881 3.374459 3.029758 1.492801 2.124955 2.114996 0.000000 3.027684 5.190183 5.863494 6.083112 7.251423 7.432888 5.857049 7.944380 7.901097 8.194818 4.155799 3.881078 3.255221 4.208210 3.056182 5.317152 5.255350 6.189337 4.973723 5.688925 5.599270 4.895042 4.849136 5.945462 4.833130 5.482270 5.573559 4.512453 3.808632 4.511986 4.356888 2.453582 2.488097 3.315050 1.483797 0.000000 3.205344 5.357486 6.216877 6.068091 7.580849 7.453256 5.670969 8.123841 8.326626 8.114734 4.694475 3.681802 2.952681 3.874004 2.408091 5.885470 5.947619 6.789429 4.980425 5.660569 5.517982 5.225391 5.222695 6.302378 4.348627 5.082688 5.041691 3.834853 4.606692 5.405762 5.100341 2.632159 2.563139 3.671558 2.113351 1.090737 0.000000 4.041008 6.172716 6.731131 7.130356 8.123666 8.464730 6.941123 8.904697 8.693914 9.255809 4.795957 4.704235 3.836011 4.628212 3.682440 6.010520 5.907681 6.785980 5.694515 6.512408 6.207871 5.474186 5.227812 6.518651 5.718678 6.447019 6.350595 5.413236 4.142373 4.799048 4.512210 2.765763 2.409909 3.489339 2.126096 1.097078 1.785290 0.000000 3.031477 5.089285 5.777175 5.928204 7.126959 7.249615 5.697381 7.775652 7.791155 7.988154 4.375905 4.435706 4.105621 5.130823 3.877238 5.297441 5.041182 6.244401 5.510639 6.082192 6.273716 5.368726 5.476008 6.352443 5.312701 5.794027 6.181613 4.949863 4.055159 4.545833 4.800777 3.392930 3.559248 4.166749 2.112081 1.092311 1.781107 1.787686 0.000000 2.978537 4.572099 4.668553 5.813982 6.003583 6.957034 6.031759 7.034215 6.374724 7.921099 2.520920 3.953629 3.725401 4.528109 4.220021 3.609115 3.484581 4.253577 4.330830 5.063432 5.038353 3.521256 3.396016 4.386344 5.339269 5.790681 6.033643 5.510153 1.537551 2.146433 2.179299 2.479824 3.019436 2.485835 1.484043 2.434640 3.380512 2.667593 2.685039 0.000000 3.073669 4.611493 4.737678 5.796966 6.037109 6.921587 5.997604 7.021079 6.426634 7.861163 3.016469 4.571932 4.502335 5.412263 4.837261 3.759798 3.332860 4.509109 5.046668 5.631968 5.871900 4.278166 4.333431 5.066841 5.847528 6.183405 6.665670 5.917443 2.177931 2.337024 3.036793 3.390863 3.878826 3.548156 2.078371 2.550024 3.571021 2.853323 2.331675 1.092339 0.000000 4.008637 5.646250 5.688766 6.892042 6.997098 8.033728 7.089276 8.075698 7.291064 9.002199 3.416068 4.711167 4.184476 4.841861 4.663578 4.527502 4.394377 5.021106 5.060290 5.902052 5.609221 4.193939 3.798741 5.036910 6.109990 6.673482 6.699103 6.247039 2.170503 2.659817 2.358609 2.724254 2.903541 2.604855 2.127244 2.735743 3.709568 2.506915 3.134172 1.098020 1.770220 0.000000 2.312782 3.079676 3.539600 3.900193 4.662914 4.945808 4.052005 5.266818 5.315212 5.751952 3.400733 4.525123 5.148986 6.191260 5.282499 3.402388 2.855335 4.443549 5.095812 5.180913 6.154864 4.767727 5.382688 5.373596 5.333455 5.235751 6.373472 5.337472 3.699856 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2.525060 1.523971 2.160031 2.147395 4.608316 4.981605 5.224948 3.235053 4.214646 3.562646 3.152142 2.775230 4.226033 3.782742 4.600682 4.176687 3.922402 3.026969 4.083856 3.066647 0.000000 3.896770 5.846478 6.311294 6.807683 7.630134 8.060941 6.721958 8.423023 8.154298 8.865152 4.185416 3.445625 2.144284 2.526608 2.410016 5.651956 5.950729 6.248646 4.229525 5.231207 4.399655 4.180002 3.652383 5.228708 4.519768 5.440523 4.800618 4.490215 3.840111 4.843721 3.766814 1.095635 0.000000 3.393023 4.994849 5.135613 6.112645 6.372099 7.210369 6.299433 7.319431 6.748199 8.120449 2.829146 2.906427 2.178717 2.464628 3.062013 4.311272 4.770658 4.722577 3.092767 4.133373 3.320457 2.613137 1.943950 3.589706 4.297621 5.021107 4.587189 4.663343 2.548343 3.615051 2.248839 1.088338 1.755664 0.000000 2.133289 4.203988 4.681591 5.272907 6.068603 6.549818 5.280682 6.887848 6.640299 7.413230 2.752482 2.889613 2.482703 3.428431 2.790977 4.024587 4.102910 4.826996 3.728876 4.487547 4.405279 3.453891 3.397358 4.488933 4.122425 4.726457 4.831385 4.115809 2.508434 3.375786 3.041976 1.492311 2.123957 2.112314 0.000000 3.019973 5.130069 5.814333 6.018251 7.204095 7.373415 5.798607 7.892654 7.857808 8.132311 4.154345 3.881812 3.261827 4.217260 3.065439 5.286383 5.185022 6.167442 4.998696 5.699562 5.630721 4.911536 4.842522 5.954725 4.797738 5.459545 5.533047 4.448081 3.817247 4.517702 4.376143 2.457753 2.493307 3.315953 1.482596 0.000000 3.225729 5.265732 6.134702 5.966516 7.493533 7.351821 5.578305 8.027920 8.242908 8.008533 4.679131 3.680860 2.964139 3.892194 2.422453 5.831865 5.852572 6.749745 4.997642 5.663522 5.541084 5.232475 5.208705 6.306985 4.306672 5.053355 4.988006 3.767372 4.609521 5.402645 5.117856 2.642188 2.576648 3.679747 2.111338 1.090383 0.000000 4.005998 6.124183 6.697385 7.072819 8.091683 8.413321 6.885659 8.865090 8.668255 9.198810 4.798486 4.694872 3.826690 4.620848 3.674647 5.998695 5.864975 6.783891 5.712630 6.518553 6.233202 5.485462 5.215593 6.521149 5.678424 6.419525 6.303385 5.347687 4.159159 4.823463 4.538210 2.753869 2.397082 3.476176 2.117770 1.096716 1.784484 0.000000 3.079100 5.030329 5.735765 5.870337 7.098255 7.207454 5.639232 7.746618 7.769394 7.945013 4.379242 4.443983 4.118250 5.143663 3.896795 5.262890 4.961649 6.211312 5.539756 6.096417 6.307084 5.390286 5.472590 6.365424 5.281215 5.776975 6.145439 4.884690 4.055965 4.539297 4.808721 3.396869 3.562014 4.163973 2.112446 1.090941 1.782070 1.788739 0.000000 2.838199 4.574555 4.669880 5.816192 6.005885 6.960526 6.044572 7.039321 6.374134 7.924646 2.527407 3.943965 3.722274 4.521116 4.222774 3.611958 3.461264 4.253027 4.352198 5.069437 5.072377 3.537679 3.396737 4.383489 5.312277 5.768410 6.018653 5.456706 1.538849 2.149617 2.183395 2.480302 3.029556 2.476252 1.488168 2.446794 3.389765 2.685807 2.688124 0.000000 2.988675 4.604545 4.741805 5.793875 6.055292 6.931781 5.996502 7.042606 6.448686 7.871811 3.028643 4.564483 4.502625 5.408798 4.844323 3.756023 3.298117 4.494292 5.067944 5.635742 5.903434 4.298956 4.338144 5.068638 5.813930 6.156403 6.642936 5.851946 2.176134 2.331131 3.036212 3.392710 3.888185 3.540331 2.083102 2.561506 3.577707 2.876435 2.334955 1.092919 0.000000 3.869335 5.648630 5.692677 6.891787 7.000847 8.034717 7.098351 8.079894 7.293289 9.002142 3.415881 4.698630 4.178139 4.830813 4.666722 4.538260 4.388574 5.031363 5.075031 5.903655 5.639045 4.197171 3.786471 5.018356 6.085846 6.652444 6.685264 6.201677 2.169566 2.673310 2.359289 2.718410 2.913216 2.580944 2.127741 2.757197 3.731647 2.538493 3.143875 1.097225 1.775350 0.000000 1.813581 2.758518 3.297955 3.698533 4.550342 4.852540 3.839888 5.206044 5.231505 5.695167 2.954610 3.951348 4.561673 5.596924 4.728398 3.092071 2.643190 4.148583 4.576945 4.706302 5.623423 4.295015 4.872868 4.959761 4.774369 4.752170 5.806872 4.765186 3.296997 3.443625 4.356902 4.209280 4.994712 4.595190 2.891734 3.327604 3.841351 4.230115 2.791488 2.950034 2.420421 3.985734 0.000000 1.938913 3.204202 4.394673 3.545574 5.591526 4.929776 3.012469 5.811311 6.522754 5.480150 4.080082 2.965090 3.432792 4.466005 3.063773 4.702587 4.767232 5.759337 4.233778 4.385855 5.070761 4.768692 5.289875 5.647395 3.117600 3.321113 4.155410 2.617155 4.743758 5.369767 5.543292 3.815725 4.427825 4.642420 3.014566 2.983668 2.656340 4.070973 2.857191 4.119772 4.048160 5.004965 2.582739 0.000000 2.485489 3.078469 4.395025 3.034959 5.428065 4.363433 2.278595 5.413152 6.437164 4.766295 4.571393 3.219441 3.939676 4.877056 3.545634 5.004579 5.141490 6.046043 4.405657 4.337242 5.223920 5.141670 5.786495 5.920553 2.955620 2.906371 3.999999 2.421804 5.445298 6.040434 6.241094 4.579235 5.234540 5.363006 3.913465 3.956705 3.539333 5.038139 3.812557 4.993331 4.918763 5.921014 3.140547 0.982692 0.000000 5.970362 3.857598 3.391554 3.390079 2.155947 2.159702 4.307247 1.084980 2.506912 2.514629 5.792952 6.372464 7.847715 8.311480 8.327232 4.697100 5.143167 4.785943 5.752459 4.767568 6.459450 5.936878 7.004945 5.487513 6.345997 5.384089 6.898260 7.019331 7.132091 7.119231 7.701903 8.377423 9.459627 8.301827 7.953916 8.975353 9.110365 9.942224 8.819899 8.057909 8.056156 9.083865 6.239817 6.867595 6.423169 0.000000 C14H25N4NiO2(2+,6) 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 0 0 314.86879999999985 AuxInfo=1/1/N:25,36,8,6,5,4,13,32,19,40,22,29,16,3,2,12,35,11;1;44;43/E:(1,2)(7,8)(9,10)(11,12)(16,17);;;/CRV:3.3,4.3,5.3,6.3,14.3,15-1;;;/rA:46NiNC3C3C3C3HC3HHN4N4CHHCHHCHHCHHCHHHCHHCHHN4CHHHCHHO1OHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s1;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s1s32;s35;s36;s36;s36;s29s35;s40;s40;s1;s1;s44;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4995550 0.2704052 0.2547335 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= 480 480 480 480 480 MxSgAt= 46 MxSgA2= 46. 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= 14535 NPrTT= 68715 LenC2= 13478 LenP2D= 41128. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 2.47D-04 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 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= 480 480 480 481 481 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1082.63500938511 -1084.24143674405 -1.606427358937 -1082.43268375090 1.808752993148 -1084.62605409881 -2.193370347907 -1085.55708680102 -0.931032702210 -1086.21738345650 -0.660296655482 -1085.17333588396 1.044047572540 -1084.93362613202 0.239709751943 -1086.73654039755 -1.802914265536 -1086.60068596342 0.135854434130 -1086.52799598733 0.072689976094 -1086.82705317247 -0.299057185140 -1086.83291863309 -0.005865460617 -1086.84242949244 -0.009510859358 -1086.84414662915 -0.001717136704 -1086.84496963973 -0.000823010579 -1086.84550815565 -0.000538515928 -1086.84563911396 -0.000130958303 -1086.84575379012 -0.000114676162 -1086.84579953771 -0.000045747590 -1086.84586444152 -0.000064903808 -1086.84589187119 -0.000027429671 -1086.84590476063 -0.000012889445 -1086.84591311527 -0.000008354631 -1086.84591540561 -0.000002290343 -1086.84591663039 -0.000001224777 -1086.84591718066 -0.000000550270 -1086.84591734708 -0.000000166422 -1086.84591740493 -0.000000057849 -1086.84591744274 -0.000000037811 -1086.84591746173 -0.000000018996 -1086.84591746739 -0.000000005659 -1086.84591746894 -0.000000001544 -1086.84591746922 -0.000000000285 -1086.84591746930 -0.000000000079 -1086.84591746933 -0.000000000033 -1086.84591746934 -0.000000000004 -1086.84591746934 -0.000000000006 -1086.84591746934 0.000000000007 -1086.84591746935 -0.000000000012 -1086.84591747 40 8.7687 1.015956034279e+03 -7.001617481999e+03 2.644008871909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=11105845889. IVT= 728747 IEndB= 728747 NGot= 13421772800 MDV= 2372616622 LenX= 2372616622 LenY= 2372382850 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 105111 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.7687 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 45 46 Ni N C C C C H C H H N N C H H C H H C H H C H H C H H H C H H C H H N C H H H C H H O O H H 61 14 13 13 13 13 1 13 1 1 14 14 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 17 17 1 1 0.00000 0.12497 -0.00277 -0.00289 0.00381 0.00392 0.00153 -0.00185 0.00069 0.00066 0.09645 0.14332 -0.00113 0.00491 0.00006 -0.00396 0.00029 0.00314 -0.00277 0.00024 0.00492 -0.00285 0.00053 0.00224 -0.00569 0.00122 0.00585 0.00074 -0.00379 0.00085 0.00216 -0.00247 0.00410 0.00024 0.13080 -0.00585 0.00083 0.00644 0.00112 -0.00412 0.00202 0.00695 0.29704 0.14072 -0.00678 0.00048 -0.00013 8.07594 -0.62280 -0.64907 0.85717 0.88053 1.36624 -0.41644 0.61705 0.59029 6.23270 9.26177 -0.25448 4.39264 0.05728 -0.89072 0.25814 2.80652 -0.62172 0.21038 4.40094 -0.64075 0.47408 2.00274 -1.28026 1.08918 5.22791 0.66291 -0.85233 0.75564 1.92967 -0.55602 3.66492 0.21152 8.45222 -1.31546 0.74405 5.75925 1.00552 -0.92540 1.80908 6.21520 -36.01344 -17.06094 -6.05706 0.42730 -0.00005 2.88169 -0.22223 -0.23160 0.30586 0.31419 0.48751 -0.14860 0.22018 0.21063 2.22398 3.30483 -0.09081 1.56740 0.02044 -0.31783 0.09211 1.00144 -0.22185 0.07507 1.57037 -0.22863 0.16916 0.71463 -0.45683 0.38865 1.86545 0.23654 -0.30413 0.26963 0.68856 -0.19840 1.30774 0.07547 3.01596 -0.46939 0.26550 2.05504 0.35879 -0.33021 0.64552 2.21774 -12.85049 -6.08777 -2.16131 0.15247 -0.00004 2.69384 -0.20774 -0.21650 0.28592 0.29371 0.45573 -0.13891 0.20583 0.19690 2.07900 3.08939 -0.08489 1.46523 0.01910 -0.29711 0.08611 0.93616 -0.20738 0.07018 1.46800 -0.21373 0.15813 0.66804 -0.42705 0.36331 1.74384 0.22112 -0.28431 0.25206 0.64367 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0.8227 0.8629 0.0631 -0.5013 -0.0093 -0.0071 0.0165 -4.983 -3.814 8.797 -1.778 -1.361 3.139 -1.662 -1.272 2.934 33 H 1 0.1432 0.9684 -0.2044 0.8085 0.0046 0.5885 -0.5708 0.2495 0.7822 -0.0107 -0.0094 0.0201 -5.696 -5.017 10.713 -2.033 -1.79 3.823 -1.9 -1.673 3.573 34 H 1 0.4098 0.7026 0.5818 -0.0893 -0.6038 0.7921 0.9078 -0.3765 -0.1847 -0.2916 -0.286 0.5776 -11.246 -11.032 22.278 -4.013 -3.937 7.949 -3.751 -3.68 7.431 35 N 14 -0.0653 0.9851 0.1593 -0.1595 -0.1678 0.9728 0.985 0.0381 0.1681 -0.0209 -0.0171 0.038 -2.807 -2.293 5.1 -1.002 -0.818 1.82 -0.936 -0.765 1.701 36 C 13 0.0888 -0.4506 0.8883 -0.3013 0.8379 0.4551 0.9494 0.3081 0.0613 -0.0155 -0.0108 0.0262 -8.254 -5.751 14.005 -2.945 -2.052 4.997 -2.753 -1.918 4.671 37 H 1 0.1155 0.9137 -0.3896 -0.0126 0.3936 0.9192 0.9932 -0.1013 0.057 -0.0093 -0.0079 0.0172 -4.96 -4.227 9.187 -1.77 -1.508 3.278 -1.655 -1.41 3.064 38 H 1 -0.123 0.9283 0.351 -0.2911 -0.3719 0.8815 0.9488 0.0063 0.316 -0.0201 -0.011 0.0311 -10.729 -5.874 16.603 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-4.29871326e-01 7.06794928e-01 1.70048913e+00 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 45 46 28 7 6 6 6 6 1 6 1 1 7 7 6 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 7 6 1 1 1 6 1 1 8 8 1 1 0.000651772 0.003594153 0.024152530 -0.006237089 -0.001787683 -0.009466957 -0.003123099 -0.002385643 -0.001806954 -0.002472119 0.002243206 0.000411721 0.008864606 0.001374450 0.002433174 0.008993163 0.000068219 0.001693105 0.000753369 -0.000092090 -0.000174600 0.081885244 0.009103075 0.013858427 -0.000793687 -0.000013465 0.000056628 -0.000723058 -0.000353507 -0.000116173 -0.000605565 0.000157206 -0.004282391 0.001207313 0.000392706 -0.004188554 0.000633407 0.000078088 -0.002412653 0.000614099 0.000399330 -0.000093878 -0.000173291 -0.000006323 0.000272603 0.001681432 0.000242978 -0.002295237 -0.000842156 -0.000844887 -0.000798133 -0.000775186 -0.000563781 0.000266585 0.001474802 0.001574308 -0.001899738 0.000063414 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-0.016370713 0.096789814 0.011525570 (Enter /ichec/packages/gaussian/09e01/l716.exe) 8.7688 8.7690 8.7698 8.7718 8.7728 8.7730 8.7733 8.7734 8.7734 8.7735 8.7736 8.7737 8.7737 8.7738 8.7738 8.7738 8.7737 8.7737 8.7737 8.7736 8.7736 8.7735 8.7735 8.7736 8.7735 8.7734 8.7734 8.7734 open 1 1 1 -1086.91947921974 -1086.91952991010 -0.000050690360 -1086.91953074781 -0.000000837705 -1086.91953369217 -0.000002944361 -1086.91952562061 0.000008071557 -1086.91953619279 -0.000010572175 -1086.91953721612 -0.000001023328 -1086.91953745669 -0.000000240579 -1086.91953760260 -0.000000145910 -1086.91953764206 -0.000000039456 -1086.91953765811 -0.000000016047 -1086.91953766204 -0.000000003934 -1086.91953766293 -0.000000000894 -1086.91953766339 -0.000000000453 -1086.91953766352 -0.000000000136 -1086.91953766359 -0.000000000070 -1086.91953766362 -0.000000000024 -1086.91953766364 -0.000000000026 -1086.91953766362 0.000000000020 -1086.91953766 19 8.7734 1.016233916525e+03 -7.101179507061e+03 2.693565866961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=11105845889. IVT= 728747 IEndB= 728747 NGot= 13421772800 MDV= 2372616622 LenX= 2372616622 LenY= 2372382850 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 105111 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.7734 (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 45 46 Ni N C C C C H C H H N N C H H C H H C H H C H H C H H H C H H C H H N C H H H C H H O O H H 61 14 13 13 13 13 1 13 1 1 14 14 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 17 17 1 1 0.00000 0.15805 -0.00257 -0.00184 0.00454 0.00589 0.00201 -0.00201 0.00071 0.00075 0.12187 0.12356 -0.00161 0.00365 0.00000 -0.00462 0.00042 0.00330 -0.00344 0.00022 0.00413 -0.00505 0.00042 0.00298 -0.00417 0.00106 0.00493 0.00095 -0.00463 0.00100 0.00229 -0.00385 0.00380 0.00026 0.14123 -0.00564 0.00128 0.00570 0.00081 -0.00324 0.00178 0.00390 0.29001 0.22186 -0.01202 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2.59203 2.61320 2.62630 2.63822 2.64075 2.64317 2.64646 2.65662 2.66204 2.66660 2.67559 2.68676 2.68969 2.69423 2.72124 2.72611 2.73733 2.74148 2.74331 2.75971 2.76989 2.77830 2.79912 2.80890 2.81809 2.82365 2.85036 2.85769 2.86618 2.87248 2.88403 2.89995 2.91181 2.92150 2.93224 2.94191 2.95240 2.95627 2.96358 3.00286 3.01162 3.03701 3.04445 3.06532 3.08911 3.09733 3.22541 3.28202 3.32884 3.33254 3.33743 3.35243 3.35349 3.37395 3.38402 3.39111 3.39452 3.40786 3.42772 3.48753 3.49234 3.51017 3.51493 3.52562 3.53176 3.53608 3.54700 3.55584 3.56254 3.57421 3.58151 3.61222 3.91709 7.49856 7.50891 7.52136 7.52585 7.54715 7.54929 7.55651 24.47973 6-A. -1.27532984e-01 -1.36287771e-01 1.97395994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3242 -0.3464 5.0173 5.0397 -64.6417 -86.9186 -113.0385 -4.2152 -3.1114 4.5126 23.5579 1.2810 -24.8389 -4.2152 -3.1114 4.5126 42.9817 -14.7053 17.0201 4.8716 1.3189 -5.5118 -25.6898 -12.6979 -6.0380 20.9697 -2727.4243 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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)|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)|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) 0 6-A -1086.9195377 8.773409 0. 8.750169 5.148E-9 1.243E-5 17.3816746,-0.5791646,-16.80251,-3.283765,-2.329979,6.4944638 C01 [X(C14H25N4Ni1O2)] -0.1580884 -0.4691698 1.9199595 -0.000010998 -0.000006927 0.000015018 0.000017444 -0.000024047 -0.000016738 -0.000011671 -0.000008038 -0.000010754 -0.000023844 -0.000010687 -0.000007089 0.000016929 -0.000011640 -0.000006007 0.000018338 -0.000012719 -0.000007314 -0.000019008 -0.000012058 -0.000006326 0.000014134 -0.000020977 -0.000016971 0.000010114 -0.000014720 -0.000017465 -0.000013896 -0.000021837 -0.000012562 0.000006233 0.000005536 0.000001557 -0.000002362 0.000025937 0.000020674 -0.000012575 0.000005060 0.000010737 -0.000000268 0.000013725 0.000010340 -0.000008394 0.000008974 0.000013159 0.000008826 -0.000004988 -0.000003732 0.000006445 -0.000011536 -0.000007181 0.000013925 -0.000002763 -0.000009392 0.000003582 -0.000012747 0.000002220 0.000007152 -0.000000922 -0.000005147 0.000003761 0.000003894 -0.000002455 0.000010283 0.000008119 -0.000009241 0.000013235 0.000015021 0.000000216 0.000014063 0.000004592 -0.000007204 -0.000030566 -0.000018289 0.000021311 -0.000004735 -0.000001391 -0.000001011 -0.000009660 0.000001757 0.000008861 0.000014594 0.000024276 -0.000005936 0.000026731 0.000003780 0.000003408 0.000016317 0.000000083 -0.000004246 0.000014794 0.000007993 0.000001964 -0.000006102 0.000003027 0.000012297 -0.000001145 0.000020913 0.000013571 0.000008361 0.000009607 0.000007159 0.000011154 0.000013803 0.000004553 -0.000007709 0.000008067 0.000010209 -0.000011680 0.000009362 0.000011960 -0.000004156 0.000013136 0.000012832 -0.000008676 0.000004812 0.000008490 -0.000013304 -0.000002360 -0.000003526 0.000007669 0.000004931 0.000004683 0.000008560 0.000008493 0.000008957 -0.000009199 0.000000114 -0.000012816 -0.000001457 0.000008253 -0.000006861 -0.000022985 -0.000009620 0.000001268 -0.000038252 -0.000025004 -0.000025471 314.86879999999985 AuxInfo=1/1/N:25,36,8,6,5,4,13,32,19,40,22,29,16,3,2,12,35,11;1;44;43/E:(1,2)(7,8)(9,10)(11,12)(16,17);;;/CRV:3.3,4.3,5.3,6.3,14.3,15-1;;;/rA:46NiNC3C3C3C3HC3HHN4N4CHHCHHCHHCHHCHHHCHHCHHN4CHHHCHHO1OHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s1;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s1s32;s35;s36;s36;s36;s29s35;s40;s40;s1;s1;s44;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N277 CRAIGMI 1Fe OH ES64L-G09RevE.01 132 C1[X(C14H25N4NiO2)] 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 0 0 0 0 0 314.86879999999985 AuxInfo=1/1/N:25,36,8,6,5,4,13,32,19,40,22,29,16,3,2,12,35,11;1;44;43/E:(1,2)(7,8)(9,10)(11,12)(16,17);;;/CRV:3.3,4.3,5.3,6.3,14.3,15-1;;;/rA:46NiNC3C3C3C3HC3HHN4N4CHHCHHCHHCHHCHHHCHHCHHN4CHHHCHHO1OHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s1;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s1s32;s35;s36;s36;s36;s29s35;s40;s40;s1;s1;s44;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1Fe OH 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 45 46 58 14 12 12 12 12 1 12 1 1 14 14 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 12 1 1 1 12 1 1 16 16 1 1 57.9353471 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 1.0078250 0 2 0 0 0 0 1 0 1 1 2 2 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 0 1 1 1 0 1 1 0 0 1 1 -16.3800000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -1.0000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "1Ni_OHO-HS-axial.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 R49 R50 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 11 12 12 12 13 13 13 16 16 19 19 19 22 22 25 25 25 28 29 29 29 32 32 32 35 35 36 36 36 40 40 44 2 12 35 43 44 3 4 5 16 6 7 8 9 8 10 46 16 22 29 13 19 25 14 15 32 17 18 20 21 22 23 24 26 27 28 45 30 31 40 33 34 35 36 40 37 38 39 41 42 45 2.1305 2.1379 2.1333 1.8136 1.9389 1.3521 1.3459 1.3944 1.5077 1.3923 1.0841 1.3956 1.0843 1.3961 1.0836 1.085 1.4912 1.508 1.5057 1.4964 1.4909 1.4885 1.0966 1.0923 1.524 1.095 1.0947 1.0915 1.0975 1.5248 1.0883 1.0945 1.0903 1.097 1.0906 2.4218 1.0915 1.0911 1.5388 1.0956 1.0883 1.4923 1.4826 1.4882 1.0904 1.0967 1.0909 1.0929 1.0972 0.9827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 2 12 12 35 35 43 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 16 16 22 1 1 1 13 13 19 12 12 12 14 14 15 3 3 3 11 11 17 12 12 12 20 20 21 11 11 11 19 19 23 12 12 12 26 26 27 25 11 11 11 30 30 31 13 13 13 33 33 34 1 1 1 32 32 36 35 35 35 37 37 38 29 29 29 35 35 41 1 28 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 36 36 40 40 40 40 40 40 44 45 12 35 43 44 35 44 43 44 44 3 4 4 5 16 16 6 7 7 8 9 9 8 10 10 6 46 46 22 29 29 13 19 25 19 25 25 14 15 32 15 32 32 11 17 18 17 18 18 20 21 22 21 22 22 19 23 24 23 24 24 26 27 28 27 28 28 45 30 31 40 31 40 40 33 34 35 34 35 35 32 36 40 36 40 40 37 38 39 38 39 39 35 41 42 41 42 42 45 44 92.5433 160.7882 88.3789 103.785 85.1467 93.1926 93.8691 95.3916 86.9196 111.5681 128.3111 120.0049 121.2515 116.0037 122.6775 121.7171 116.8679 121.415 118.9668 119.5925 121.4407 118.757 119.6513 121.5906 119.294 120.1948 120.5111 111.4154 112.1766 112.2991 104.9101 105.1942 114.6496 115.5445 108.4539 108.2708 109.5477 106.0462 113.4369 108.468 109.9545 109.2134 111.0646 108.3166 110.8619 107.6359 110.3004 108.5495 106.3703 109.5738 113.128 107.9185 110.4606 109.237 112.7774 108.3969 108.8688 110.6089 108.9023 107.1164 109.6758 109.5372 109.5234 108.9679 109.8024 109.3189 108.5567 109.226 108.3652 112.2236 107.3795 108.4218 111.097 108.7794 111.9478 110.7884 107.0051 109.3554 108.8669 107.7476 112.0157 101.7206 111.4124 112.6471 110.8984 109.3395 109.4728 109.3943 109.3553 109.5646 109.7003 111.9163 110.4099 109.6407 106.6162 109.8469 108.3108 112.4072 90.2249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A100 A101 12 12 1 1 43 43 2 2 -1 -2 180.9222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3446 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 12 12 35 35 43 43 44 44 2 2 2 35 35 35 44 44 44 2 2 2 12 12 12 43 43 43 44 44 44 2 12 35 43 1 1 4 4 1 1 3 3 2 2 16 16 2 2 2 5 5 5 2 2 7 7 3 3 9 9 4 4 10 10 22 22 22 29 29 29 16 16 16 29 29 29 16 16 16 22 22 22 1 1 1 19 19 19 25 25 25 1 1 1 13 13 13 25 25 25 1 1 1 13 13 13 19 19 19 12 12 12 14 14 14 15 15 15 12 12 12 20 20 20 21 21 21 12 26 27 25 11 11 11 30 30 30 31 31 31 13 13 13 33 33 33 34 34 34 1 1 1 32 32 32 40 40 40 1 1 1 32 32 32 36 36 36 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 44 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 35 35 35 44 44 44 44 3 3 3 3 4 4 4 4 5 5 5 5 16 16 16 16 16 16 6 6 6 6 8 8 8 8 8 8 8 8 16 16 16 16 16 16 22 22 22 22 22 22 29 29 29 29 29 29 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 28 28 28 45 40 40 40 40 40 40 40 40 40 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 45 3 4 3 4 3 4 3 4 13 19 25 13 19 25 13 19 25 32 36 40 32 36 40 32 36 40 32 36 40 45 45 45 45 5 16 5 16 6 7 6 7 8 9 8 9 11 17 18 11 17 18 8 10 8 10 6 46 6 46 5 46 5 46 3 17 18 3 17 18 19 23 24 19 23 24 30 31 40 30 31 40 14 15 32 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75.5955 -41.2701 -161.1315 -78.3524 165.2383 43.0899 166.4774 50.0681 -72.0803 44.6575 -71.7518 166.0998 59.2859 178.8349 -61.2794 176.1308 -64.3202 55.5655 -57.7906 61.7584 -178.3559 169.5403 -72.4217 49.3069 -67.4102 50.6278 172.3564 51.4987 169.5367 -68.7348 -40.1533 81.4206 -161.1195 78.9554 -159.4707 -42.0108 -162.4897 -40.9158 76.544 67.7589 -52.7294 -172.2218 -89.907 28.9283 -89.6647 151.0789 149.6602 31.0672 -88.1892 -92.5677 148.8393 29.5829 -32.133 91.1163 -143.5187 -152.0225 -28.7732 96.5918 91.3865 -145.3642 -19.9992 67.5803 -172.641 -52.4066 -53.1995 66.5792 -173.1864 -179.5312 -59.7525 60.4819 -51.1319 69.6882 -173.1645 63.9482 -175.2317 -58.0844 -170.408 -49.5879 67.5594 79.179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00194 0.00266 0.00282 0.00327 0.00376 0.00440 0.00552 0.00668 0.00945 0.00995 0.01157 0.01307 0.01383 0.01613 0.01736 0.01782 0.01924 0.02048 0.02174 0.02224 0.02331 0.02449 0.02655 0.02726 0.02783 0.02875 0.02982 0.03016 0.03216 0.03318 0.03687 0.03848 0.03964 0.04069 0.04130 0.04258 0.04388 0.04465 0.04523 0.04741 0.04803 0.04843 0.04940 0.05082 0.05549 0.05613 0.05799 0.06105 0.06352 0.06624 0.07112 0.07284 0.07357 0.07738 0.07810 0.07985 0.08170 0.08344 0.08872 0.08976 0.09224 0.09529 0.10054 0.10170 0.10525 0.10763 0.10972 0.11211 0.11482 0.11992 0.12249 0.13050 0.13203 0.13281 0.13383 0.14290 0.14748 0.15650 0.16372 0.17455 0.17847 0.18460 0.19027 0.19360 0.19746 0.20729 0.21471 0.24444 0.25197 0.25601 0.25866 0.26641 0.26997 0.27627 0.27886 0.28602 0.29097 0.29525 0.30311 0.32194 0.33130 0.33249 0.33522 0.33641 0.33780 0.33786 0.33839 0.33934 0.34086 0.34219 0.34374 0.34566 0.34669 0.34758 0.34978 0.35022 0.35192 0.35455 0.35543 0.35642 0.36465 0.36637 0.36811 0.36980 0.37246 0.41443 0.42821 0.46156 0.47359 0.48892 0.52902 Angle between quadratic step and forces= 69.38 degrees. 1 2 0.00069976 0.00000081 0.00000071 0.00000033 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 R49 R50 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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 4.02603 4.04007 4.03133 3.42717 3.66401 2.55514 2.54336 2.63507 2.84919 2.63102 2.04874 2.63736 2.04896 2.63822 2.04779 2.05031 2.81794 2.84978 2.84531 2.82786 2.81748 2.81283 2.07230 2.06419 2.87989 2.06922 2.06870 2.06259 2.07405 2.88145 2.05667 2.06823 2.06042 2.07304 2.06096 4.57655 2.06255 2.06184 2.90800 2.07045 2.05666 2.82006 2.80170 2.81223 2.06053 2.07249 2.06158 2.06532 2.07345 1.85702 1.61519 2.80628 1.54250 1.81139 1.48609 1.62652 1.63833 1.66490 1.51703 1.94723 2.23945 2.09448 2.11624 2.02465 2.14113 2.12436 2.03973 2.11909 2.07636 2.08728 2.11954 2.07270 2.08831 2.12216 2.08207 2.09779 2.10332 1.94456 1.95785 1.95999 1.83103 1.83598 2.00101 2.01663 1.89288 1.88968 1.91197 1.85086 1.97985 1.89312 1.91907 1.90613 1.93844 1.89048 1.93490 1.87860 1.92511 1.89455 1.85651 1.91242 1.97446 1.88353 1.92790 1.90655 1.96834 1.89188 1.90012 1.93049 1.90070 1.86953 1.91420 1.91178 1.91154 1.90185 1.91641 1.90798 1.89467 1.90635 1.89133 1.95867 1.87413 1.89232 1.93901 1.89856 1.95386 1.93362 1.86759 1.90861 1.90009 1.88055 1.95504 1.77536 1.94451 1.96606 1.93554 1.90833 1.91066 1.90929 1.90861 1.91226 1.91463 1.95331 1.92702 1.91359 1.86080 1.91719 1.89038 1.96188 1.57472 3.15769 3.14761 -1.70298 1.36933 -0.26245 2.80986 1.43260 -1.77828 2.94106 -0.26982 3.07314 0.93817 -1.13563 0.26515 -1.86982 2.33956 -1.39548 2.75274 0.67894 -1.30139 2.83714 0.76927 0.16087 -1.98379 2.23153 -2.98031 1.15821 -0.90965 1.77981 -0.36485 -2.43271 0.30280 -1.32748 -2.81834 1.83121 3.06081 -0.13149 -0.01802 3.07287 -3.06102 0.08172 0.00616 -3.13428 0.01641 -3.12662 -3.07104 0.06912 0.64808 -1.41143 2.79486 -2.54501 1.67866 -0.39824 0.00693 -3.14143 -3.13587 -0.00104 -0.00306 3.14071 3.14000 0.00058 -0.00819 3.13122 3.14031 -0.00347 1.26277 -2.95371 -0.88963 -2.80610 -0.73940 1.32468 -1.71364 2.42596 0.39795 2.35640 0.21282 -1.81520 0.03019 -2.00636 2.12924 2.23618 0.19963 -1.94796 -2.81798 1.42551 -0.66646 -0.80506 -2.84474 1.34646 1.31939 -0.72030 -2.81227 -1.36751 2.88395 0.75206 2.90558 0.87385 -1.25804 0.77942 -1.25231 2.89899 1.03473 3.12126 -1.06953 3.07406 -1.12260 0.96980 -1.00864 1.07789 -3.11290 2.95904 -1.26400 0.86057 -1.17653 0.88362 3.00819 0.89882 2.95897 -1.19965 -0.70081 1.42106 -2.81207 1.37803 -2.78329 -0.73323 -2.83598 -0.71412 1.33595 1.18262 -0.92030 -3.00584 -1.56917 0.50489 -1.56494 2.63683 2.61206 0.54222 -1.53919 -1.61561 2.59774 0.51632 -0.56083 1.59028 -2.50487 -2.65329 -0.50219 1.68584 1.59500 -2.53708 -0.34905 1.17950 -3.01315 -0.91467 -0.92851 1.16203 -3.02267 -3.13341 -1.04288 1.05561 -0.89242 1.21629 -3.02229 1.11611 -3.05837 -1.01376 -2.97418 -0.86547 1.17913 1.38193 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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3.902675 5.769670 4.972899 6.582609 6.350810 6.241319 5.010143 7.644595 2.130874 4.797156 5.069556 5.717315 5.809655 2.453355 2.175973 2.676488 4.574254 5.043537 5.354494 3.274858 3.345597 3.608640 6.186660 6.348544 6.874798 6.617006 1.091452 0.000000 3.796100 4.883391 4.480132 6.200038 5.580803 7.078912 6.702851 6.808653 5.652696 8.121028 2.119599 4.159040 4.110719 4.498674 5.014558 3.163058 3.443629 3.244934 3.801759 4.560703 4.294025 2.459921 1.991545 2.964211 5.639844 6.019176 6.096099 6.160668 1.091077 1.758732 0.000000 2.952753 4.810537 5.229823 5.818100 6.538734 7.035628 5.826817 7.346147 7.066702 7.874921 3.141428 2.525060 1.523971 2.160031 2.147395 4.608316 4.981605 5.224948 3.235053 4.214646 3.562646 3.152142 2.775230 4.226033 3.782742 4.600682 4.176687 3.922402 3.026969 4.083856 3.066647 0.000000 3.896770 5.846478 6.311294 6.807683 7.630134 8.060941 6.721958 8.423023 8.154298 8.865152 4.185416 3.445625 2.144284 2.526608 2.410016 5.651956 5.950729 6.248646 4.229525 5.231207 4.399655 4.180002 3.652383 5.228708 4.519768 5.440523 4.800618 4.490215 3.840111 4.843721 3.766814 1.095635 0.000000 3.393023 4.994849 5.135613 6.112645 6.372099 7.210369 6.299433 7.319431 6.748199 8.120449 2.829146 2.906427 2.178717 2.464628 3.062013 4.311272 4.770658 4.722577 3.092767 4.133373 3.320457 2.613137 1.943950 3.589706 4.297621 5.021107 4.587189 4.663343 2.548343 3.615051 2.248839 1.088338 1.755664 0.000000 2.133289 4.203988 4.681591 5.272907 6.068603 6.549818 5.280682 6.887848 6.640299 7.413230 2.752482 2.889613 2.482703 3.428431 2.790977 4.024587 4.102910 4.826996 3.728876 4.487547 4.405279 3.453891 3.397358 4.488933 4.122425 4.726457 4.831385 4.115809 2.508434 3.375786 3.041976 1.492311 2.123957 2.112314 0.000000 3.019973 5.130069 5.814333 6.018251 7.204095 7.373415 5.798607 7.892654 7.857808 8.132311 4.154345 3.881812 3.261827 4.217260 3.065439 5.286383 5.185022 6.167442 4.998696 5.699562 5.630721 4.911536 4.842522 5.954725 4.797738 5.459545 5.533047 4.448081 3.817247 4.517702 4.376143 2.457753 2.493307 3.315953 1.482596 0.000000 3.225729 5.265732 6.134702 5.966516 7.493533 7.351821 5.578305 8.027920 8.242908 8.008533 4.679131 3.680860 2.964139 3.892194 2.422453 5.831865 5.852572 6.749745 4.997642 5.663522 5.541084 5.232475 5.208705 6.306985 4.306672 5.053355 4.988006 3.767372 4.609521 5.402645 5.117856 2.642188 2.576648 3.679747 2.111338 1.090383 0.000000 4.005998 6.124183 6.697385 7.072819 8.091683 8.413321 6.885659 8.865090 8.668255 9.198810 4.798486 4.694872 3.826690 4.620848 3.674647 5.998695 5.864975 6.783891 5.712630 6.518553 6.233202 5.485462 5.215593 6.521149 5.678424 6.419525 6.303385 5.347687 4.159159 4.823463 4.538210 2.753869 2.397082 3.476176 2.117770 1.096716 1.784484 0.000000 3.079100 5.030329 5.735765 5.870337 7.098255 7.207454 5.639232 7.746618 7.769394 7.945013 4.379242 4.443983 4.118250 5.143663 3.896795 5.262890 4.961649 6.211312 5.539756 6.096417 6.307084 5.390286 5.472590 6.365424 5.281215 5.776975 6.145439 4.884690 4.055965 4.539297 4.808721 3.396869 3.562014 4.163973 2.112446 1.090941 1.782070 1.788739 0.000000 2.838199 4.574555 4.669880 5.816192 6.005885 6.960526 6.044572 7.039321 6.374134 7.924646 2.527407 3.943965 3.722274 4.521116 4.222774 3.611958 3.461264 4.253027 4.352198 5.069437 5.072377 3.537679 3.396737 4.383489 5.312277 5.768410 6.018653 5.456706 1.538849 2.149617 2.183395 2.480302 3.029556 2.476252 1.488168 2.446794 3.389765 2.685807 2.688124 0.000000 2.988675 4.604545 4.741805 5.793875 6.055292 6.931781 5.996502 7.042606 6.448686 7.871811 3.028643 4.564483 4.502625 5.408798 4.844323 3.756023 3.298117 4.494292 5.067944 5.635742 5.903434 4.298956 4.338144 5.068638 5.813930 6.156403 6.642936 5.851946 2.176134 2.331131 3.036212 3.392710 3.888185 3.540331 2.083102 2.561506 3.577707 2.876435 2.334955 1.092919 0.000000 3.869335 5.648630 5.692677 6.891787 7.000847 8.034717 7.098351 8.079894 7.293289 9.002142 3.415881 4.698630 4.178139 4.830813 4.666722 4.538260 4.388574 5.031363 5.075031 5.903655 5.639045 4.197171 3.786471 5.018356 6.085846 6.652444 6.685264 6.201677 2.169566 2.673310 2.359289 2.718410 2.913216 2.580944 2.127741 2.757197 3.731647 2.538493 3.143875 1.097225 1.775350 0.000000 1.813581 2.758518 3.297955 3.698533 4.550342 4.852540 3.839888 5.206044 5.231505 5.695167 2.954610 3.951348 4.561673 5.596924 4.728398 3.092071 2.643190 4.148583 4.576945 4.706302 5.623423 4.295015 4.872868 4.959761 4.774369 4.752170 5.806872 4.765186 3.296997 3.443625 4.356902 4.209280 4.994712 4.595190 2.891734 3.327604 3.841351 4.230115 2.791488 2.950034 2.420421 3.985734 0.000000 1.938913 3.204202 4.394673 3.545574 5.591526 4.929776 3.012469 5.811311 6.522754 5.480150 4.080082 2.965090 3.432792 4.466005 3.063773 4.702587 4.767232 5.759337 4.233778 4.385855 5.070761 4.768692 5.289875 5.647395 3.117600 3.321113 4.155410 2.617155 4.743758 5.369767 5.543292 3.815725 4.427825 4.642420 3.014566 2.983668 2.656340 4.070973 2.857191 4.119772 4.048160 5.004965 2.582739 0.000000 2.485489 3.078469 4.395025 3.034959 5.428065 4.363433 2.278595 5.413152 6.437164 4.766295 4.571393 3.219441 3.939676 4.877056 3.545634 5.004579 5.141490 6.046043 4.405657 4.337242 5.223920 5.141670 5.786495 5.920553 2.955620 2.906371 3.999999 2.421804 5.445298 6.040434 6.241094 4.579235 5.234540 5.363006 3.913465 3.956705 3.539333 5.038139 3.812557 4.993331 4.918763 5.921014 3.140547 0.982692 0.000000 5.970362 3.857598 3.391554 3.390079 2.155947 2.159702 4.307247 1.084980 2.506912 2.514629 5.792952 6.372464 7.847715 8.311480 8.327232 4.697100 5.143167 4.785943 5.752459 4.767568 6.459450 5.936878 7.004945 5.487513 6.345997 5.384089 6.898260 7.019331 7.132091 7.119231 7.701903 8.377423 9.459627 8.301827 7.953916 8.975353 9.110365 9.942224 8.819899 8.057909 8.056156 9.083865 6.239817 6.867595 6.423169 0.000000 C14H25N4NiO2(2+,6) 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 0 0 314.86879999999985 AuxInfo=1/1/N:25,36,8,6,5,4,13,32,19,40,22,29,16,3,2,12,35,11;1;44;43/E:(1,2)(7,8)(9,10)(11,12)(16,17);;;/CRV:3.3,4.3,5.3,6.3,14.3,15-1;;;/rA:46NiNC3C3C3C3HC3HHN4N4CHHCHHCHHCHHCHHHCHHCHHN4CHHHCHHO1OHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s1;s12;s13;s13;s3s11;s16;s16;s12;s19;s19;s11s19;s22;s22;s12;s25;s25;s25;s11;s29;s29;s13;s32;s32;s1s32;s35;s36;s36;s36;s29s35;s40;s40;s1;s1;s44;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4995550 0.2704052 0.2547335 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= 14535 NPrTT= 68715 LenC2= 13478 LenP2D= 41128. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 2.47D-04 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 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= 480 480 480 481 481 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1086.91953766364 -1086.91953766 1 8.7734 1.016233912366e+03 -7.101179497100e+03 2.693565861160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=11105845889. IVT= 728747 IEndB= 728747 NGot= 13421772800 MDV= 2372616622 LenX= 2372616622 LenY= 2372382850 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 105111 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.7734 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 13421771420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=11105132684. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 105111 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.31D-14 1.00D-09 XBig12= 8.15D+02 1.16D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.31D-14 1.00D-09 XBig12= 4.25D+02 3.41D+00. 138 vectors produced by pass 2 Test12= 6.31D-14 1.00D-09 XBig12= 1.59D+01 6.19D-01. 138 vectors produced by pass 3 Test12= 6.31D-14 1.00D-09 XBig12= 1.15D-01 3.66D-02. 138 vectors produced by pass 4 Test12= 6.31D-14 1.00D-09 XBig12= 9.82D-04 2.68D-03. 138 vectors produced by pass 5 Test12= 6.31D-14 1.00D-09 XBig12= 3.95D-06 9.58D-05. 82 vectors produced by pass 6 Test12= 6.31D-14 1.00D-09 XBig12= 1.19D-08 6.66D-06. 11 vectors produced by pass 7 Test12= 6.31D-14 1.00D-09 XBig12= 2.81D-11 2.30D-07. 3 vectors produced by pass 8 Test12= 6.31D-14 1.00D-09 XBig12= 1.03D-13 1.60D-08. 2 vectors produced by pass 9 Test12= 6.31D-14 1.00D-09 XBig12= 1.37D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 926 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.329 -2.835 362.784 -0.682 34.582 360.390 379.022 0.057 386.879 -0.856 19.551 365.457 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 45 46 Ni N C C C C H C H H N N C H H C H H C H H C H H C H H H C H H C H H N C H H H C H H O O H H 61 14 13 13 13 13 1 13 1 1 14 14 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 13 1 1 1 13 1 1 17 17 1 1 0.00000 0.15805 -0.00257 -0.00184 0.00454 0.00589 0.00201 -0.00201 0.00071 0.00075 0.12187 0.12356 -0.00161 0.00365 0.00000 -0.00462 0.00042 0.00330 -0.00344 0.00022 0.00413 -0.00505 0.00042 0.00298 -0.00417 0.00106 0.00493 0.00095 -0.00463 0.00100 0.00229 -0.00385 0.00380 0.00026 0.14123 -0.00564 0.00128 0.00570 0.00081 -0.00324 0.00178 0.00390 0.29001 0.22186 -0.01202 0.00034 -0.00010 10.21339 -0.57799 -0.41290 1.02141 1.32496 1.79671 -0.45265 0.63221 0.66616 7.87530 7.98434 -0.36309 3.25876 0.00322 -1.03894 0.37937 2.95175 -0.77417 0.20088 3.69572 -1.13454 0.37557 2.66817 -0.93775 0.94986 4.40752 0.84944 -1.04070 0.89687 2.04647 -0.86503 3.39711 0.23354 9.12628 -1.26759 1.14145 5.09715 0.72594 -0.72799 1.59261 3.48610 -35.16085 -26.89814 -10.74574 0.30295 -0.00004 3.64439 -0.20624 -0.14733 0.36446 0.47278 0.64111 -0.16152 0.22559 0.23770 2.81010 2.84901 -0.12956 1.16281 0.00115 -0.37072 0.13537 1.05326 -0.27624 0.07168 1.31873 -0.40483 0.13401 0.95207 -0.33461 0.33893 1.57271 0.30310 -0.37135 0.32003 0.73023 -0.30867 1.21217 0.08333 3.25649 -0.45231 0.40730 1.81879 0.25903 -0.25976 0.56828 1.24393 -12.54627 -9.59792 -3.83435 0.10810 -0.00003 3.40682 -0.19280 -0.13773 0.34071 0.44196 0.59932 -0.15099 0.21088 0.22221 2.62692 2.66329 -0.12112 1.08701 0.00108 -0.34655 0.12654 0.98460 -0.25824 0.06701 1.23276 -0.37844 0.12528 0.89000 -0.31280 0.31684 1.47019 0.28334 -0.34714 0.29917 0.68263 -0.28854 1.13315 0.07790 3.04420 -0.42282 0.38075 1.70023 0.24215 -0.24283 0.53124 1.16284 -11.72840 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79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.3406 84.9513 86.2292 90.0107 122.1278 126.6993 150.9980 162.2880 179.2792 190.3261 199.9658 204.9220 218.4254 228.4213 242.8100 260.1502 270.0724 277.9703 285.0140 314.7247 325.9618 347.9009 374.3665 379.8077 399.8215 405.9804 419.2380 421.9809 427.8700 451.0003 461.4148 475.5250 484.6333 520.1312 548.3945 602.3149 611.1189 641.7972 649.1888 735.9944 740.7551 763.4911 777.4426 816.8914 838.5232 854.9651 893.3236 896.0077 912.5533 925.6261 971.7450 984.4806 991.6424 1000.5982 1010.0721 1014.9138 1026.7078 1030.5618 1034.1418 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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) 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