Gaussian 16 GINC-O0598 RABBANI15 Checking optimization ES64L-G16RevA.03 25-Jul-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 33 33 141 143 986 (5D, 7F) def2TZVP 93 93 C1[X(H4Mo6O22Pt)] C1[X(H4Mo6O22Pt)] UM06L def2TZVP FOpt #p opt=modredundant freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1122.7048 -2 3 AuxInfo=1/1/N:2;3;4;16;17;18;7;20;6;21;5;8;9;10;11;12;13;14;15;19;22;23;24;25;26;27;28;29;1/CRV:;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoO1O3OO1O1OO1OO1OO1MoMoMoO1OO3O1O1OO1OO1OO1HHHH/rB:;;;s4;s1;s1;s4;s2;s3s4;s3;s2s3;s3;s4;s2;s6s14;;s1;s18;s1;s1s3;s18;s16;s17s18;s17;s16s17;s17;s2s18;s16;s21;s20;s7;s6;/rC:-.0202,.4196,-.0841;-3.5193,1.4178,-.4664;-2.7784,-1.8453,.4163;.3056,-3.1772,.0649;-.3762,-4.3281,-.998;1.273,-1.1852,.9123;-1.8962,.2317,.9668;1.1648,-4.0903,1.2251;-4.2645,1.885,1.0033;-1.2226,-2.6544,1.1738;-3.435,-3.1048,-.5327;-3.63,-.3949,-.774;-3.7786,-1.7328,1.8022;1.7115,-2.5077,-1.1191;-4.494,2.0825,-1.7189;3.1136,-1.4049,-.4449;3.1725,1.9306,.3991;-.3195,3.0758,.0838;-1.0003,3.848,1.4575;1.8851,.4687,-1.0917;-.9813,-1.4452,-.9525;.2275,4.219,-1.0757;4.0597,-1.1782,-1.856;1.3382,2.3555,.7904;3.9766,2.7862,1.6565;3.7188,.1968,.6821;3.7807,2.5899,-1.0616;-1.8416,2.2893,-.8082;3.9886,-2.4978,.5344;-1.0825,-1.4573,-1.9075;1.9707,.7071,-2.0175;-1.9369,.4474,1.9019;1.389,-1.1127,1.8632;/R:/0/N:4,2,17,3,16,18,5,8,9,15,25,27,11,13,23,29,19,22,7,20,10,14,12,26,28,24,21,6,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,27.3,28.3,29.5 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.32245093/Gau-24612.inp" -scrdir="/tmp/slurmtmp.32245093/" nprocshared=28 mem=110gb chk=01.chk #p opt=modredundant freq m06l/Def2TZVP scf=(xqc,intrep,maxconventional 1/18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 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 Checking optimization B F 2 4 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 33 195 98 98 98 16 16 16 16 16 16 16 16 16 16 16 98 98 98 16 16 16 16 16 16 16 16 16 16 16 1 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 7 14 16 16 16 17 17 17 17 18 18 18 18 20 21 6 7 18 20 21 4 9 12 15 28 10 11 12 13 21 5 6 8 10 14 21 16 33 32 16 23 26 29 24 25 26 27 19 22 24 28 31 30 2.2891 2.1585 2.6783 2.1559 2.2705 6.0023 1.7128 1.8419 1.7206 1.9212 1.9103 1.7082 2.0605 1.7129 2.2941 1.7085 2.3711 1.7083 1.9592 1.9562 2.3856 2.2974 0.9607 0.9605 1.9069 1.714 2.0499 1.7086 1.9231 1.7203 1.8397 1.7141 1.7166 1.7177 1.9406 1.9316 0.9599 0.9604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 7 7 18 18 20 9 9 9 12 12 15 10 10 10 10 11 11 11 12 12 13 5 5 5 5 5 6 6 6 6 8 8 8 10 10 14 1 1 1 4 4 16 1 3 2 4 6 6 6 6 14 14 14 23 23 26 24 24 24 25 25 26 1 1 1 1 19 19 19 22 22 24 1 1 1 1 3 3 4 17 16 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 10 12 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 21 21 21 21 21 21 24 26 28 7 18 20 21 18 21 20 21 21 12 15 28 15 28 28 11 12 13 21 12 13 21 13 21 21 6 8 10 14 21 8 10 14 21 10 14 21 14 21 21 4 16 33 16 33 33 32 4 3 16 14 23 26 29 23 26 29 26 29 29 25 26 27 26 27 27 19 22 24 28 22 24 28 24 28 28 31 3 4 30 4 30 30 18 17 18 102.5926 136.9799 73.7494 80.2018 87.6338 75.3314 96.0551 142.2971 102.3595 112.6797 105.8289 114.1328 102.9782 117.9803 100.9529 102.7691 149.7508 100.5206 70.8799 92.2474 105.8724 95.6356 100.3591 81.741 158.2373 162.003 105.2586 102.7407 98.0998 90.4877 90.0653 83.7851 68.6264 76.2614 98.6554 103.4487 161.6301 144.2762 68.089 83.1724 101.711 105.2185 116.4944 92.0269 117.8033 119.6817 119.4243 121.5936 124.8507 120.8218 71.0413 156.3411 80.6209 97.6355 101.0261 149.6932 102.0779 100.7387 105.8908 91.9188 100.7933 117.3977 115.2666 102.5594 105.4096 112.8415 122.7229 125.6024 63.8478 69.8339 111.5376 102.3787 103.896 102.7568 102.1362 133.6372 122.3616 104.2795 101.8199 115.803 92.3808 120.5666 118.1427 145.3546 124.342 142.252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 7 7 1 1 20 20 6 6 -1 -2 176.342 estimate D2E/DX2|estimate D2E/DX2 178.4858 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 7 7 7 18 18 18 20 20 20 21 21 21 6 18 21 32 6 6 6 6 7 7 7 7 20 20 20 20 21 21 21 21 6 18 21 6 6 6 7 7 7 18 18 18 20 20 20 9 15 28 9 12 15 11 12 13 21 10 11 13 21 10 10 10 11 11 11 12 12 12 13 13 13 5 5 5 8 8 8 10 10 10 14 14 14 21 21 21 5 6 8 14 21 5 6 8 10 21 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 1 1 1 1 4 4 4 4 33 33 33 33 4 4 4 4 6 14 23 29 25 26 27 24 25 27 1 19 22 28 1 19 22 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 20 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 12 12 12 28 28 28 10 10 10 10 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 14 14 14 14 14 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 26 26 26 26 24 24 24 26 26 26 24 24 24 24 28 28 28 28 4 16 33 4 16 33 4 16 33 4 16 33 32 32 32 31 19 22 24 28 19 22 24 28 19 22 24 28 19 22 24 28 31 31 31 3 4 30 3 4 30 3 4 30 3 4 30 3 3 3 18 18 18 4 4 4 4 2 2 2 2 1 4 30 1 4 30 1 4 30 1 4 30 1 16 33 1 16 33 1 16 33 1 16 33 1 16 33 3 3 3 3 3 16 16 16 16 16 1 3 30 1 3 30 1 3 30 1 3 30 1 3 30 14 23 26 29 14 23 26 29 14 23 26 29 6 23 26 29 17 17 17 17 18 18 18 16 16 16 17 17 17 17 2 2 2 2 71.8318 167.2156 -57.631 172.0492 -92.5671 42.5863 -106.654 -11.2702 123.8832 -0.597 94.7867 -130.0599 65.7298 -72.048 141.9186 -148.0189 -69.1656 106.2117 19.0214 -163.072 36.8289 -147.7938 125.0159 -57.0775 -141.7803 33.5971 -53.5932 124.3134 98.9323 -85.6903 -172.8806 5.0259 148.7664 -73.9354 72.9682 96.1633 0.5936 -128.9328 -9.7334 -105.3031 125.1706 -75.6274 -171.197 59.2766 166.9818 71.4121 -58.1143 -62.9635 -176.5219 73.4042 29.1853 -106.5762 142.2105 66.8052 -51.1274 175.9111 -24.7995 -62.3374 177.2397 70.656 -87.3889 -85.7567 17.0775 142.0246 172.6564 -84.5094 40.4376 81.1955 -175.9703 -51.0232 -16.0706 86.7636 -148.2894 44.1719 -61.8251 172.8073 -167.0352 86.9678 -38.3999 -68.3354 -174.3324 60.3 88.5283 -17.4686 -142.8363 0.5764 -105.4205 129.2118 -61.069 101.915 -168.9685 63.1105 24.254 -167.7129 24.8894 -59.8129 66.8788 102.7673 -168.2796 86.5961 -40.2351 -0.5814 -105.7057 127.4631 42.3202 -62.8041 170.3648 88.1703 -16.954 -143.7852 -70.1803 -175.3046 57.8642 -85.0655 -11.3346 84.0364 174.7296 17.6501 91.381 -173.248 -82.5548 141.5257 -144.7434 -49.3725 41.3207 -25.3211 177.787 -47.0151 68.7024 -79.7305 -58.9779 76.2749 -177.1545 125.8098 -123.8166 12.9114 69.5007 178.8644 -68.2287 92.7116 -146.7048 -30.9163 89.9959 83.1517 -37.006 -153.1116 85.7485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1138 A 986 A 1637 1138 4976.3722565991 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 34 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00206 0.00381 0.00516 0.00578 0.00741 0.00787 0.00902 0.00997 0.01142 0.01269 0.01402 0.01538 0.01599 0.01975 0.02143 0.02480 0.02866 0.03118 0.03381 0.04001 0.04183 0.04496 0.05127 0.05384 0.05933 0.06399 0.06927 0.07302 0.07606 0.07967 0.08283 0.08798 0.09341 0.09795 0.09897 0.10151 0.10800 0.11004 0.11849 0.12425 0.12549 0.12962 0.13406 0.13697 0.14277 0.14653 0.14763 0.14976 0.15267 0.15557 0.15718 0.15963 0.16085 0.16540 0.17184 0.17290 0.17866 0.18216 0.18619 0.19220 0.19642 0.19729 0.20232 0.21204 0.21260 0.21630 0.21727 0.21950 0.22638 0.23361 0.25329 0.27060 0.32112 0.32711 0.34142 0.43101 0.43193 0.43340 0.43852 0.43961 0.44036 0.44272 0.44517 0.44556 0.45616 0.45921 0.54447 0.55338 0.55380 0.55641 0.55764 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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0.001200 YES YES YES YES -3.379887e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 7 14 16 16 16 17 17 17 17 18 18 18 18 20 21 6 7 18 20 21 4 9 12 15 28 10 11 12 13 21 5 6 8 10 14 21 16 33 32 16 23 26 29 24 25 26 27 19 22 24 28 31 30 2.2401 2.0908 2.8928 2.0915 2.2387 6.0023 1.703 1.8366 1.7056 1.9548 1.9057 1.6977 2.0441 1.7027 2.3359 1.6991 2.4196 1.6991 1.9539 1.9522 2.4298 2.3386 0.9627 0.9615 1.9047 1.7027 2.0382 1.6978 1.9567 1.7055 1.8366 1.7031 1.6998 1.6997 1.9097 1.9083 0.9613 0.9626 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0015|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 6 6 7 7 18 18 20 9 9 9 12 12 15 10 10 10 10 11 11 11 12 12 13 5 5 5 5 5 6 6 6 6 8 8 8 10 10 14 1 1 1 4 4 16 1 3 2 4 6 6 6 6 14 14 14 23 23 26 24 24 24 25 25 26 1 1 1 1 19 19 19 22 22 24 1 1 1 1 3 3 4 17 16 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 10 12 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 21 21 21 21 21 21 24 26 28 7 18 20 21 18 21 20 21 21 12 15 28 15 28 28 11 12 13 21 12 13 21 13 21 21 6 8 10 14 21 8 10 14 21 10 14 21 14 21 21 4 16 33 16 33 33 32 4 3 16 14 23 26 29 23 26 29 26 29 29 25 26 27 26 27 27 19 22 24 28 22 24 28 24 28 28 31 3 4 30 4 30 30 18 17 18 101.9919 138.2392 77.2918 82.8125 89.9066 77.8079 90.8039 138.9458 101.8148 113.1226 106.0934 114.0534 104.3296 116.1155 101.2818 103.1833 146.0306 101.694 70.0519 94.9782 106.5271 96.8524 100.2497 79.5527 156.5105 161.9182 105.9097 103.1898 99.9202 90.3358 90.1284 81.6153 67.568 75.3024 100.0702 103.4123 161.6597 140.8546 67.2576 81.5517 101.0785 104.5631 111.9541 90.8999 121.8162 122.7177 116.7693 123.559 127.3305 123.1083 70.0731 155.707 79.0644 97.6929 101.8268 145.8646 103.0381 100.385 106.5175 95.0368 100.8106 116.6804 114.1379 104.0291 105.999 113.1426 125.8674 125.5572 63.0213 63.9483 108.5723 104.6973 105.5306 105.4748 104.7219 126.9695 117.2287 103.9798 100.8057 111.9218 91.0375 122.8837 122.2584 144.9174 126.9724 144.9474 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 7 1 20 6 -1 179.2837 -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 7 7 7 18 18 18 20 20 20 21 21 21 6 18 21 32 6 6 6 6 7 7 7 7 20 20 20 20 21 21 21 21 6 18 21 6 6 6 7 7 7 18 18 18 20 20 20 9 15 28 9 12 15 11 12 13 21 10 11 13 21 10 10 10 11 11 11 12 12 12 13 13 13 5 5 5 8 8 8 10 10 10 14 14 14 21 21 21 5 6 8 14 21 5 6 8 10 21 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 1 1 1 1 4 4 4 4 33 33 33 33 4 4 4 4 6 14 23 29 25 26 27 24 25 27 1 19 22 28 1 19 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 20 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 12 12 12 28 28 28 10 10 10 10 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 14 14 14 14 14 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 26 26 26 26 24 24 24 26 26 26 24 24 24 24 28 28 28 4 16 33 4 16 33 4 16 33 4 16 33 32 32 32 31 19 22 24 28 19 22 24 28 19 22 24 28 19 22 24 28 31 31 31 3 4 30 3 4 30 3 4 30 3 4 30 3 3 3 18 18 18 4 4 4 4 2 2 2 2 1 4 30 1 4 30 1 4 30 1 4 30 1 16 33 1 16 33 1 16 33 1 16 33 1 16 33 3 3 3 3 3 16 16 16 16 16 1 3 30 1 3 30 1 3 30 1 3 30 1 3 30 14 23 26 29 14 23 26 29 14 23 26 29 6 23 26 29 17 17 17 17 18 18 18 16 16 16 17 17 17 17 2 2 2 75.6222 169.4871 -55.5357 179.2369 -86.8982 48.079 -104.1175 -10.2526 124.7246 -0.2315 93.6334 -131.3894 61.4231 -78.2379 141.2424 -156.0664 -73.5869 105.6912 15.4537 -164.4078 34.4806 -146.2413 123.5212 -56.3404 -145.2492 34.0289 -56.2086 123.9298 105.61 -75.1119 -165.3494 14.7891 142.9194 -77.4774 63.1847 94.044 0.2303 -131.2632 -9.931 -103.7448 124.7617 -85.4169 -179.2306 49.2758 169.3944 75.5807 -55.9129 -58.8636 -173.7092 75.7973 14.2858 -119.9608 127.7757 65.4004 -55.0761 175.6948 -27.1987 -61.375 176.0089 68.195 -87.9223 -83.5664 17.8386 148.1835 174.8526 -83.7424 46.6024 81.0272 -177.5678 -47.223 -10.6736 90.7314 -138.9238 38.6041 -66.426 163.3408 -168.5148 86.455 -43.7781 -68.3538 -173.384 56.3829 87.0064 -18.0237 -148.2569 0.2187 -104.8114 124.9555 -58.1301 104.1163 -167.2518 66.4949 26.6078 -166.6614 26.9673 -57.5266 67.7622 104.4825 -169.1065 86.4493 -44.362 -0.2187 -104.6629 124.5258 38.1629 -66.2813 162.9074 86.7139 -17.7303 -148.5415 -69.1268 -173.571 55.6177 -83.523 -9.3813 81.6618 175.3389 18.1682 92.3099 -176.6469 -82.9699 147.7204 -138.1379 -47.0947 46.5823 -27.471 176.378 -54.048 66.0954 -86.5154 -61.1499 68.7645 176.6018 125.9535 -122.1975 12.8088 75.5148 -174.4907 -59.9239 92.2285 -144.6664 -30.1926 92.3842 91.1852 -31.5691 -146.0765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 1122.7048 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AuxInfo=1/1/N:2;3;4;16;17;18;6;7;20;21;5;8;9;10;11;12;13;14;15;19;22;23;24;25;26;27;28;29;1/rA:33nPtMoMoMoO1OOO1O1OO1OO1OO1MoMoMoO1OOO1O1OO1OO1OO1HHHH/rB:;;;s4;s1;s1;s4;s2;s3s4;s3;s2s3;s3;s4;s2;s14;;s1;s18;s1;s1;s18;s16;s17s18;s17;s16s17;s17;s2s18;s16;s21;s20;s7;s6;/rC:.0091,-.3202,-.01;3.3817,-1.5926,-.3991;2.9223,1.7675,.3776;-.1029,3.2774,.0108;.6322,4.3344,-1.0979;-1.1515,1.3223,.9765;1.8191,-.2613,1.0349;-.8981,4.2666,1.1405;4.0425,-2.0685,1.0966;1.3978,2.6564,1.097;3.647,2.9614,-.5875;3.5965,.1983,-.7454;3.9055,1.5973,1.7573;-1.5588,2.5907,-1.0938;4.3151,-2.3691,-1.5969;-3.0313,1.6131,-.384;-3.2675,-1.7579,.3974;.0979,-3.2116,.0086;.7217,-4.1808,1.2579;-1.8069,-.3532,-1.0468;1.0643,1.395,-.9882;-.4829,-4.2262,-1.2251;-3.9963,1.3821,-1.7676;-1.4512,-2.3875,.7622;-4.1422,-2.5882,1.6033;-3.6104,.0138,.739;-3.9024,-2.2875,-1.0916;1.6078,-2.3317,-.7578;-3.8295,2.765,.5744;1.1312,1.2792,-1.9416;-1.7718,-.5375,-1.9896;1.7791,-.4322,1.9802;-1.2128,1.1977,1.9291;/R:/0/N:4,3,16,2,17,18,5,8,11,13,23,29,9,15,25,27,19,22,6,7,20,21,10,14,12,26,28,24,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.5 0.0837806 0.0701247 0.0415282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1116 1116 1116 1116 1116 MxSgAt= 33 MxSgA2= 33. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1116 1116 1116 1116 1116 MxSgAt= 33 MxSgA2= 33. 1 2.0081 -0.0552 -6.430 -2.295 -2.145 0.1907 0.4841 0.8540 0.0899 10.465 3.734 3.491 0.9431 0.1511 -0.2963 0.0036 -0.2284 0.9736 0.2159 0.9508 0.2222 0.9764 -0.2093 -0.0527 -0.0076 -0.0036 0.0112 0.265 0.125 -0.39 0.094 0.045 -0.139 0.088 0.042 -0.13 2 Mo 95 -0.5578 0.5112 0.6539 0.2232 -0.6664 0.7114 0.7994 0.5428 0.2576 -0.0065 -0.0036 0.0102 0.228 0.127 -0.355 0.081 0.045 -0.127 0.076 0.042 -0.118 3 Mo 95 0.6635 0.0259 0.7477 0.7446 0.0745 -0.6633 -0.0729 0.9969 0.0301 -0.0078 -0.0024 0.0103 0.274 0.084 -0.358 0.098 0.03 -0.128 0.091 0.028 -0.119 4 Mo 95 0.6909 0.1651 0.7039 0.3947 0.7295 -0.5586 -0.6057 0.6637 0.4388 -0.0185 -0.0095 0.028 1.338 0.688 -2.025 0.477 0.245 -0.723 0.446 0.229 -0.676 5 O 17 0.1913 -0.1012 0.9763 0.8274 0.5517 -0.105 -0.528 0.8279 0.1893 -0.4431 -0.4258 0.8689 32.06 30.811 -62.87 11.44 10.994 -22.434 10.694 10.277 -20.971 6 O 17 0.1638 0.7965 -0.582 -0.1884 0.6044 0.7741 0.9683 -0.0171 0.249 -0.1213 -0.1054 0.2267 8.775 7.625 -16.4 3.131 2.721 -5.852 2.927 2.543 -5.471 7 O 17 0.6719 -0.124 0.7302 -0.6062 0.4742 0.6384 0.4254 0.8716 -0.2435 -0.0218 -0.0136 0.0354 1.577 0.981 -2.558 0.563 0.35 -0.913 0.526 0.327 -0.853 8 O 17 -0.6143 0.2064 0.7616 0.6325 0.7059 0.3188 -0.4718 0.6775 -0.5642 -0.0111 -0.0012 0.0123 0.803 0.087 -0.89 0.286 0.031 -0.317 0.268 0.029 -0.297 9 O 17 0.9016 -0.4276 0.0653 0.4088 0.7929 -0.452 0.1415 0.4342 0.8896 -0.0126 -0.0094 0.022 0.913 0.681 -1.594 0.326 0.243 -0.569 0.305 0.227 -0.532 10 O 17 0.6508 -0.6192 -0.4394 0.3905 0.7692 -0.5058 0.6512 0.1575 0.7424 -0.0127 -0.0101 0.0228 0.921 0.728 -1.648 0.329 0.26 -0.588 0.307 0.243 -0.55 11 O 17 0.171 -0.2261 0.959 0.4614 0.8783 0.1248 0.8705 -0.4212 -0.2546 -0.0125 -0.0041 0.0166 0.906 0.297 -1.203 0.323 0.106 -0.429 0.302 0.099 -0.401 12 O 17 0.8536 -0.0819 -0.5145 0.4969 0.4249 0.7567 -0.1566 0.9015 -0.4034 -0.01 -0.0017 0.0118 0.725 0.126 -0.851 0.259 0.045 -0.304 0.242 0.042 -0.284 13 O 17 0.8286 0.5551 0.0726 -0.5103 0.6957 0.5055 0.2301 -0.4559 0.8598 -0.0161 -0.0128 0.029 1.168 0.927 -2.096 0.417 0.331 -0.748 0.39 0.309 -0.699 14 O 17 0.183 0.7013 -0.689 0.8664 -0.4462 -0.2241 0.4646 0.5559 0.6893 -0.0187 -0.0124 0.0311 1.351 0.899 -2.25 0.482 0.321 -0.803 0.451 0.3 -0.751 15 O 17 0.4719 0.6765 -0.5654 0.0635 0.6136 0.7871 0.8794 -0.4073 0.2466 -0.0065 -0.0035 0.01 0.228 0.123 -0.351 0.081 0.044 -0.125 0.076 0.041 -0.117 16 Mo 95 -0.0625 0.2932 0.954 -0.3747 0.8791 -0.2947 0.925 0.3759 -0.0549 -0.0091 -0.0033 0.0124 0.318 0.114 -0.432 0.113 0.041 -0.154 0.106 0.038 -0.144 17 Mo 95 0.4321 0.1268 0.8929 0.8931 0.077 -0.4431 -0.1249 0.9889 -0.08 -0.0158 -0.0085 0.0243 0.553 0.296 -0.849 0.197 0.106 -0.303 0.184 0.099 -0.283 18 Mo 95 0.9336 -0.3482 0.084 0.3385 0.7811 -0.5247 0.1171 0.5183 0.8471 -0.0204 -0.0112 0.0316 1.479 0.808 -2.286 0.528 0.288 -0.816 0.493 0.269 -0.763 19 O 17 -0.2122 0.8596 0.4648 -0.1355 -0.4969 0.8572 0.9678 0.119 0.2219 -0.1215 -0.1116 0.2331 8.788 8.076 -16.864 3.136 2.882 -6.017 2.931 2.694 -5.625 20 O 17 0.2496 0.0556 0.9667 0.8987 -0.3851 -0.2099 0.3606 0.9212 -0.1461 -0.4001 -0.3768 0.7769 28.949 27.269 -56.218 10.33 9.73 -20.06 9.656 9.096 -18.752 21 O 17 0.9424 0.3323 0.0391 -0.3238 0.8763 0.3567 0.0843 -0.3488 0.9334 -0.0196 -0.0065 0.0261 1.415 0.473 -1.888 0.505 0.169 -0.674 0.472 0.158 -0.63 22 O 17 0.8638 0.1747 -0.4726 0.5014 -0.3897 0.7725 0.0492 0.9042 0.4242 -0.0141 -0.0039 0.018 1.018 0.282 -1.3 0.363 0.101 -0.464 0.34 0.094 -0.434 23 O 17 0.8656 -0.306 0.3963 -0.2734 0.3742 0.8861 0.4195 0.8754 -0.2403 -0.2451 -0.2413 0.4864 17.736 17.458 -35.194 6.329 6.229 -12.558 5.916 5.823 -11.739 24 O 17 -0.3502 0.6048 0.7152 0.6904 0.6827 -0.2393 0.633 -0.41 0.6566 -0.0296 -0.0234 0.053 2.145 1.693 -3.838 0.766 0.604 -1.37 0.716 0.565 -1.28 25 O 17 0.047 0.0856 0.9952 -0.5865 0.8089 -0.0419 0.8086 0.5817 -0.0882 -0.0144 -0.0076 0.022 1.044 0.55 -1.593 0.372 0.196 -0.568 0.348 0.183 -0.531 26 O 17 -0.4575 -0.4562 0.7633 -0.6951 0.7188 0.0129 0.5545 0.5246 0.646 -0.0094 -0.0025 0.0119 0.681 0.178 -0.859 0.243 0.064 -0.307 0.227 0.059 -0.287 27 O 17 0.8208 0.5477 0.162 -0.1159 -0.118 0.9862 -0.5593 0.8283 0.0334 -0.1957 -0.1915 0.3872 14.161 13.856 -28.017 5.053 4.944 -9.997 4.724 4.622 -9.345 28 O 17 0.3167 0.9231 -0.2181 0.6935 -0.3822 -0.6107 0.6471 -0.0421 0.7612 -0.013 -0.0106 0.0236 0.939 0.766 -1.705 0.335 0.273 -0.608 0.313 0.256 -0.569 29 O 17 0.9285 -0.3572 0.1012 0.3151 0.9025 0.2937 -0.1962 -0.2408 0.9505 -0.0362 -0.007 0.0432 -19.312 -3.751 23.063 -6.891 -1.338 8.229 -6.442 -1.251 7.693 30 H 1 0.0451 0.9755 -0.2154 0.8403 -0.1537 -0.5199 0.5403 0.1576 0.8266 -0.0161 -0.0063 0.0223 -8.568 -3.339 11.907 -3.057 -1.192 4.249 -2.858 -1.114 3.972 31 H 1 -0.1563 0.9692 0.1903 0.8342 0.2327 -0.5 0.5289 -0.0806 0.8449 -0.0159 -0.0064 0.0223 -8.495 -3.42 11.915 -3.031 -1.22 4.252 -2.834 -1.141 3.974 32 H 1 -2.73145965e-04 -1.16562655e+00 -1.32265808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 78 42 42 42 8 8 8 8 8 8 8 8 8 8 8 42 42 42 8 8 8 8 8 8 8 8 8 8 8 1 1 1 1 0.001323423 -0.023342491 0.000537919 -0.026345981 -0.003422580 -0.006344891 -0.020457661 -0.016908243 0.003989825 -0.001930791 -0.021730408 -0.000225309 0.001820524 0.006908212 0.004699636 -0.005763304 0.006471574 -0.001564298 0.012407529 0.003604232 -0.004967494 -0.002343392 0.006049154 -0.004675044 0.005486135 -0.002450732 -0.004821201 0.001933369 0.004733300 -0.002349206 0.005192474 0.006429120 0.004532692 0.004517989 0.003157741 0.002152382 0.005558435 0.001669604 -0.006500411 -0.002007827 0.004919879 0.002312230 0.007933785 -0.003653321 0.009131822 0.022918266 -0.013872069 -0.004989672 0.029658541 0.005654018 0.005533050 -0.003655380 0.031074503 0.000526877 0.006479499 -0.004582387 -0.014165297 -0.011919918 0.001596316 0.005490349 0.004451781 0.007200869 0.000325586 -0.006046221 -0.008515134 0.013509131 -0.005814527 0.000866995 0.006843234 -0.019142960 -0.000147232 -0.000856645 -0.007393342 -0.005129579 -0.009004101 -0.005230709 0.002979119 -0.001954211 -0.004945963 -0.003853206 0.005113105 0.020843808 0.002692613 0.002083379 -0.006240699 0.005501968 -0.004599377 0.000478517 0.001839723 -0.003078792 -0.003273318 0.000834757 -0.002794584 0.002654013 0.000999778 0.002823750 -0.001146096 0.002423909 0.003285568 0.031074503 0.009081172 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 2.0072 2.0070 2.0070 2.0070 2.0070 2.0070 2.0070 2.0071 2.0070 2.0070 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 2.0071 open 1 1 1 -2188.10055648840 -2188.10056535837 -0.000008869965 -2188.10056467427 0.000000684102 -2188.10056537233 -0.000000698060 -2188.10056541765 -0.000000045324 -2188.10056542861 -0.000000010956 -2188.10056542974 -0.000000001137 -2188.10056543025 -0.000000000507 -2188.10056543 8 2.0071 1.833082866570e+03 -1.499676939291e+04 6.010650492832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761318631 LenY= 14760022449 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0071 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0529 -6.158 -2.197 -2.054 0.2444 0.0453 0.9686 0.0708 8.241 2.941 2.749 0.9686 0.0361 -0.2460 -0.0268 -0.2283 0.9732 0.2987 0.9273 0.2257 0.954 -0.2968 -0.0433 -0.0089 -0.0033 0.0122 0.311 0.116 -0.427 0.111 0.041 -0.152 0.104 0.039 -0.142 2 Mo 95 -0.5327 0.6021 0.5947 0.152 -0.6232 0.7671 0.8325 0.4991 0.2404 -0.0065 -0.0038 0.0103 0.228 0.131 -0.359 0.081 0.047 -0.128 0.076 0.044 -0.12 3 Mo 95 0.6847 0.0161 0.7287 0.7283 0.024 -0.6848 -0.0285 0.9996 0.0047 -0.0077 -0.0028 0.0105 0.271 0.096 -0.367 0.097 0.034 -0.131 0.09 0.032 -0.122 4 Mo 95 0.7286 0.1918 0.6576 -0.5182 -0.4734 0.7122 -0.4479 0.8597 0.2456 -0.0111 -0.0054 0.0165 0.805 0.393 -1.197 0.287 0.14 -0.427 0.268 0.131 -0.399 5 O 17 0.2492 -0.1599 0.9552 0.8375 0.5308 -0.1296 -0.4863 0.8323 0.2662 -0.4175 -0.3983 0.8158 30.212 28.822 -59.034 10.781 10.284 -21.065 10.078 9.614 -19.692 6 O 17 0.3274 0.7336 -0.5955 -0.1374 0.6605 0.7381 0.9348 -0.1598 0.3171 -0.1116 -0.089 0.2006 8.072 6.441 -14.513 2.88 2.298 -5.179 2.693 2.148 -4.841 7 O 17 0.7137 -0.1527 0.6836 -0.5776 0.4238 0.6977 0.3963 0.8928 -0.2142 -0.0117 -0.0062 0.018 0.848 0.452 -1.3 0.303 0.161 -0.464 0.283 0.151 -0.433 8 O 17 -0.5204 0.359 0.7748 0.5787 0.8154 0.0109 0.6279 -0.4541 0.6321 -0.0084 -0.0024 0.0107 0.605 0.173 -0.777 0.216 0.062 -0.277 0.202 0.058 -0.259 9 O 17 0.9033 -0.429 8.0E-4 0.3469 0.7293 -0.5897 0.2524 0.5329 0.8076 -0.0091 -0.0043 0.0134 0.66 0.312 -0.972 0.236 0.111 -0.347 0.22 0.104 -0.324 10 O 17 -0.6006 0.6522 0.4626 0.3948 0.745 -0.5378 0.6953 0.1404 0.7049 -0.0096 -0.0055 0.0152 0.695 0.401 -1.096 0.248 0.143 -0.391 0.232 0.134 -0.366 11 O 17 0.1616 -0.0846 0.9832 0.4037 0.9148 0.0124 0.9005 -0.3949 -0.182 -0.0116 -0.0012 0.0128 0.84 0.087 -0.928 0.3 0.031 -0.331 0.28 0.029 -0.309 12 O 17 0.7688 -0.0914 -0.6329 0.6079 0.4116 0.679 -0.1984 0.9068 -0.372 -0.0079 2.0E-4 0.0077 0.573 -0.014 -0.559 0.204 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44.12309 44.12333 44.14400 44.17127 44.17291 44.18896 44.19134 44.20288 44.22811 44.23752 44.26015 44.32603 44.33600 44.37982 52.57727 85.17858 85.20837 85.21033 85.26221 85.26600 85.26840 284.88140 3-A. 1.27972219e-02 -1.05131950e+00 -1.72475590e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0325 -2.6722 -0.0438 2.6727 -419.4814 -397.1701 -299.5384 -0.1742 -1.4227 0.0025 -47.4181 -25.1068 72.5249 -0.1742 -1.4227 0.0025 -3.4978 -74.2329 -1.4217 3.5005 21.0881 1.1153 -0.2664 4.8543 -1.7224 -14.8873 -13827.4948 -11203.6907 -1400.5289 19.9053 2.7899 -19.8306 8.2058 -34.4365 -0.2937 -4337.2285 -2554.3498 -2103.9213 -6.3873 97.4788 -1.3864 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -2188.1005654 2.007066 0. 2.000031 9.019E-9 2.878E-4 -35.1834848,-18.7396629,53.9231477,-1.1085841,0.9332999,0.1064595 C01 [X(H4Mo6O22Pt1)] -0.0750042 1.0487054 -0.0180332 -0.000001400 0.000010557 -0.000002738 0.001265792 -0.001573605 0.000139072 -0.000000881 -0.000000542 0.000006172 -0.001271763 0.001569779 -0.000142733 0.000004126 -0.000003300 0.000005593 -0.000011076 -0.000008725 0.000000080 -0.000001634 -0.000004041 0.000000862 0.000005256 0.000001028 0.000002048 -0.000000298 -0.000001695 -0.000002302 0.000002181 0.000001231 -0.000004461 0.000005684 -0.000003827 0.000002143 -0.000000243 -0.000005241 0.000000998 -0.000002485 -0.000000020 -0.000000612 0.000005976 0.000000714 0.000003000 -0.000001068 -0.000005640 -0.000002106 -0.000006462 -0.000001774 -0.000000204 -0.000001958 -0.000002142 0.000004144 0.000002461 -0.000000388 -0.000000463 -0.000002895 -0.000000076 -0.000003697 0.000001724 -0.000000829 -0.000001649 0.000008602 -0.000004405 0.000007807 -0.000004659 -0.000000534 -0.000003126 0.000003712 0.000004080 0.000001474 -0.000007647 0.000006594 -0.000007651 -0.000001674 0.000005294 -0.000000671 0.000003207 0.000007762 -0.000000477 -0.000003036 0.000003157 -0.000002592 -0.000000859 -0.000003640 -0.000001370 0.000001232 0.000004037 0.000003774 0.000001698 -0.000001313 -0.000000037 0.000000028 0.000000125 -0.000000431 -0.000001254 -0.000000043 -0.000000458 0.000009610 0.000007421 0.000000610 1122.7048 AuxInfo=1/1/N:2;3;4;16;17;18;6;7;20;21;5;8;9;10;11;12;13;14;15;19;22;23;24;25;26;27;28;29;1/rA:33nPtMoMoMoO1OOO1O1OO1OO1OO1MoMoMoO1OOO1O1OO1OO1OO1HHHH/rB:;;;s4;s1;s1;s4;s2;s3s4;s3;s2s3;s3;s4;s2;s14;;s1;s18;s1;s1;s18;s16;s17s18;s17;s16s17;s17;s2s18;s16;s21;s20;s7;s6;/rC:-.024,.3351,-.0102;-3.4654,1.4054,-.4048;-2.809,-1.9211,.375;.3008,-3.2494,.0134;-.3688,-4.3488,-1.0955;1.2305,-1.2351,.9791;-1.8288,.1699,1.0323;1.1516,-4.1891,1.1448;-4.1554,1.8423,1.0897;-1.2355,-2.7177,1.0971;-3.4604,-3.1565,-.5902;-3.5734,-.3953,-.7501;-3.8024,-1.8085,1.7532;1.715,-2.4784,-1.0898;-4.4416,2.1245,-1.6044;3.1261,-1.4149,-.3787;3.1612,1.9646,.4006;-.2839,3.2162,.0062;-.9657,4.1476,1.254;1.7883,.475,-1.0446;-.9744,-1.4401,-.9886;.2376,4.2627,-1.2275;4.0777,-1.1281,-1.7612;1.3103,2.4858,.7624;3.9835,2.8461,1.6071;3.6079,.2166,.7439;3.7656,2.5299,-1.088;-1.738,2.248,-.7616;3.9897,-2.5169,.5816;-1.0467,-1.3291,-1.9421;1.7437,.6563,-1.9876;-1.8003,.3435,1.9776;1.283,-1.1064,1.9317;/R:/0/N:4,3,16,2,17,18,5,8,11,13,23,29,9,15,25,27,19,22,6,7,20,21,10,14,12,26,28,24,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.5 Gaussian 16 GINC-O0598 RABBANI15 Checking optimization ES64L-G16RevA.03 93 C1[X(H4Mo6O22Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1122.7048 AuxInfo=1/1/N:2;3;4;16;17;18;6;7;20;21;5;8;9;10;11;12;13;14;15;19;22;23;24;25;26;27;28;29;1/rA:33nPtMoMoMoO1OOO1O1OO1OO1OO1MoMoMoO1OOO1O1OO1OO1OO1HHHH/rB:;;;s4;s1;s1;s4;s2;s3s4;s3;s2s3;s3;s4;s2;s14;;s1;s18;s1;s1;s18;s16;s17s18;s17;s16s17;s17;s2s18;s16;s21;s20;s7;s6;/rC:-.024,.3351,-.0102;-3.4654,1.4054,-.4048;-2.809,-1.9211,.375;.3008,-3.2494,.0134;-.3688,-4.3488,-1.0955;1.2305,-1.2351,.9791;-1.8288,.1699,1.0323;1.1516,-4.1891,1.1448;-4.1554,1.8423,1.0897;-1.2355,-2.7177,1.0971;-3.4604,-3.1565,-.5902;-3.5734,-.3953,-.7501;-3.8024,-1.8085,1.7532;1.715,-2.4784,-1.0898;-4.4416,2.1245,-1.6044;3.1261,-1.4149,-.3787;3.1612,1.9646,.4006;-.2839,3.2162,.0062;-.9657,4.1476,1.254;1.7883,.475,-1.0446;-.9744,-1.4401,-.9886;.2376,4.2627,-1.2275;4.0777,-1.1281,-1.7612;1.3103,2.4858,.7624;3.9835,2.8461,1.6071;3.6079,.2166,.7439;3.7656,2.5299,-1.088;-1.738,2.248,-.7616;3.9897,-2.5169,.5816;-1.0467,-1.3291,-1.9421;1.7437,.6563,-1.9876;-1.8003,.3435,1.9776;1.283,-1.1064,1.9317;/R:/0/N:4,3,16,2,17,18,5,8,11,13,23,29,9,15,25,27,19,22,6,7,20,21,10,14,12,26,28,24,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.5 Checking optimization Redundant internal coordinates found in file. (old form). 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 33 195 98 98 98 16 16 16 16 16 16 16 16 16 16 16 98 98 98 16 16 16 16 16 16 16 16 16 16 16 1 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 7 14 16 16 16 17 17 17 17 18 18 18 18 20 21 6 7 18 20 21 4 9 12 15 28 10 11 12 13 21 5 6 8 10 14 21 16 33 32 16 23 26 29 24 25 26 27 19 22 24 28 31 30 2.2401 2.0908 2.8928 2.0915 2.2387 6.0023 1.703 1.8366 1.7056 1.9548 1.9057 1.6977 2.0441 1.7027 2.3359 1.6991 2.4196 1.6991 1.9539 1.9522 2.4298 2.3386 0.9627 0.9615 1.9047 1.7027 2.0382 1.6978 1.9567 1.7055 1.8366 1.7031 1.6998 1.6997 1.9097 1.9083 0.9613 0.9626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 6 7 7 18 18 20 9 9 9 12 12 15 10 10 10 10 11 11 11 12 12 13 5 5 5 5 5 6 6 6 6 8 8 8 10 10 14 1 1 1 4 4 16 1 3 2 4 6 6 6 6 14 14 14 23 23 26 24 24 24 25 25 26 1 1 1 1 19 19 19 22 22 24 1 1 1 1 3 3 4 17 16 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 10 12 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 21 21 21 21 21 21 24 26 28 7 18 20 21 18 21 20 21 21 12 15 28 15 28 28 11 12 13 21 12 13 21 13 21 21 6 8 10 14 21 8 10 14 21 10 14 21 14 21 21 4 16 33 16 33 33 32 4 3 16 14 23 26 29 23 26 29 26 29 29 25 26 27 26 27 27 19 22 24 28 22 24 28 24 28 28 31 3 4 30 4 30 30 18 17 18 101.9919 138.2392 77.2918 82.8125 89.9066 77.8079 90.8039 138.9458 101.8148 113.1226 106.0934 114.0534 104.3296 116.1155 101.2818 103.1833 146.0306 101.694 70.0519 94.9782 106.5271 96.8524 100.2497 79.5527 156.5105 161.9182 105.9097 103.1898 99.9202 90.3358 90.1284 81.6153 67.568 75.3024 100.0702 103.4123 161.6597 140.8546 67.2576 81.5517 101.0785 104.5631 111.9541 90.8999 121.8162 122.7177 116.7693 123.559 127.3305 123.1083 70.0731 155.707 79.0644 97.6929 101.8268 145.8646 103.0381 100.385 106.5175 95.0368 100.8106 116.6804 114.1379 104.0291 105.999 113.1426 125.8674 125.5572 63.0213 63.9483 108.5723 104.6973 105.5306 105.4748 104.7219 126.9695 117.2287 103.9798 100.8057 111.9218 91.0375 122.8837 122.2584 144.9174 126.9724 144.9474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 7 7 1 1 20 20 6 6 -1 -2 179.2837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7397 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 7 7 7 18 18 18 20 20 20 21 21 21 6 18 21 32 6 6 6 6 7 7 7 7 20 20 20 20 21 21 21 21 6 18 21 6 6 6 7 7 7 18 18 18 20 20 20 9 15 28 9 12 15 11 12 13 21 10 11 13 21 10 10 10 11 11 11 12 12 12 13 13 13 5 5 5 8 8 8 10 10 10 14 14 14 21 21 21 5 6 8 14 21 5 6 8 10 21 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 1 1 1 1 4 4 4 4 33 33 33 33 4 4 4 4 6 14 23 29 25 26 27 24 25 27 1 19 22 28 1 19 22 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 20 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 12 12 12 28 28 28 10 10 10 10 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 14 14 14 14 14 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 26 26 26 26 24 24 24 26 26 26 24 24 24 24 28 28 28 28 4 16 33 4 16 33 4 16 33 4 16 33 32 32 32 31 19 22 24 28 19 22 24 28 19 22 24 28 19 22 24 28 31 31 31 3 4 30 3 4 30 3 4 30 3 4 30 3 3 3 18 18 18 4 4 4 4 2 2 2 2 1 4 30 1 4 30 1 4 30 1 4 30 1 16 33 1 16 33 1 16 33 1 16 33 1 16 33 3 3 3 3 3 16 16 16 16 16 1 3 30 1 3 30 1 3 30 1 3 30 1 3 30 14 23 26 29 14 23 26 29 14 23 26 29 6 23 26 29 17 17 17 17 18 18 18 16 16 16 17 17 17 17 2 2 2 2 75.6222 169.4871 -55.5357 179.2369 -86.8982 48.079 -104.1175 -10.2526 124.7246 -0.2315 93.6334 -131.3894 61.4231 -78.2379 141.2424 -156.0664 -73.5869 105.6912 15.4537 -164.4078 34.4806 -146.2413 123.5212 -56.3404 -145.2492 34.0289 -56.2086 123.9298 105.61 -75.1119 -165.3494 14.7891 142.9194 -77.4774 63.1847 94.044 0.2303 -131.2632 -9.931 -103.7448 124.7617 -85.4169 -179.2306 49.2758 169.3944 75.5807 -55.9129 -58.8636 -173.7092 75.7973 14.2858 -119.9608 127.7757 65.4004 -55.0761 175.6948 -27.1987 -61.375 176.0089 68.195 -87.9223 -83.5664 17.8386 148.1835 174.8526 -83.7424 46.6024 81.0272 -177.5678 -47.223 -10.6736 90.7314 -138.9238 38.6041 -66.426 163.3408 -168.5148 86.455 -43.7781 -68.3538 -173.384 56.3829 87.0064 -18.0237 -148.2569 0.2187 -104.8114 124.9555 -58.1301 104.1163 -167.2518 66.4949 26.6078 -166.6614 26.9673 -57.5266 67.7622 104.4825 -169.1065 86.4493 -44.362 -0.2187 -104.6629 124.5258 38.1629 -66.2813 162.9074 86.7139 -17.7303 -148.5415 -69.1268 -173.571 55.6177 -83.523 -9.3813 81.6618 175.3389 18.1682 92.3099 -176.6469 -82.9699 147.7204 -138.1379 -47.0947 46.5823 -27.471 176.378 -54.048 66.0954 -86.5154 -61.1499 68.7645 176.6018 125.9535 -122.1975 12.8088 75.5148 -174.4907 -59.9239 92.2285 -144.6664 -30.1926 92.3842 91.1852 -31.5691 -146.0765 91.0307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00101 0.00168 0.00211 0.00278 0.00309 0.00367 0.00414 0.00443 0.00449 0.00562 0.00594 0.00610 0.00643 0.00747 0.00787 0.00948 0.00995 0.01027 0.01313 0.01469 0.01896 0.02085 0.02122 0.02344 0.02386 0.02563 0.02957 0.03109 0.03470 0.03508 0.03790 0.03938 0.03990 0.04210 0.04651 0.04911 0.05312 0.05379 0.06024 0.06303 0.06567 0.06823 0.07115 0.07345 0.08018 0.08141 0.08820 0.09598 0.10117 0.10972 0.11372 0.11824 0.12028 0.12741 0.13116 0.13175 0.13517 0.14279 0.14695 0.14849 0.15384 0.16101 0.16400 0.17106 0.17327 0.17538 0.18339 0.18511 0.18895 0.20350 0.20823 0.23089 0.25856 0.31015 0.31186 0.32970 0.43910 0.44227 0.44437 0.44887 0.45282 0.45694 0.51902 0.52250 0.52448 0.52471 0.52478 0.52898 0.52964 0.53073 0.53147 0.54102 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 61.09 degrees. 1 2 1 0.00014406 0.00000003 0.00000000 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 4.23316 3.95097 5.46665 3.95227 4.23056 11.34261 3.21827 3.47072 3.22307 3.69413 3.60126 3.20810 3.86280 3.21764 4.41427 3.21074 4.57234 3.21091 3.69227 3.68919 4.59162 4.41933 1.81928 1.81691 3.59933 3.21759 3.85161 3.20830 3.69753 3.22294 3.47060 3.21844 3.21213 3.21196 3.60876 3.60608 1.81662 1.81913 1.78010 2.41273 1.34900 1.44535 1.56917 1.35800 1.58483 2.42506 1.77700 1.97436 1.85168 1.99061 1.82090 2.02660 1.76770 1.80089 2.54871 1.77489 1.22264 1.65768 1.85925 1.69039 1.74969 1.38846 2.73162 2.82600 1.84847 1.80100 1.74394 1.57666 1.57304 1.42445 1.17928 1.31427 1.74656 1.80489 2.82149 2.45838 1.17387 1.42335 1.76415 1.82497 1.95397 1.58650 2.12609 2.14183 2.03801 2.15651 2.22234 2.14865 1.22301 2.71760 1.37993 1.70506 1.77721 2.54582 1.79835 1.75205 1.85908 1.65870 1.75948 2.03646 1.99208 1.81565 1.85003 1.97471 2.19680 2.19139 1.09993 1.11611 1.89494 1.82731 1.84186 1.84088 1.82774 2.21604 2.04603 1.81479 1.75939 1.95340 1.58890 2.14473 2.13381 2.52929 2.21609 2.52981 3.12909 3.13705 1.31986 2.95811 -0.96928 3.12827 -1.51666 0.83914 -1.81719 -0.17894 2.17686 -0.00404 1.63421 -2.29318 1.07204 -1.36551 2.46514 -2.72387 -1.28433 1.84466 0.26972 -2.86946 0.60180 -2.55239 2.15585 -0.98332 -2.53508 0.59392 -0.98103 2.16298 1.84324 -1.31095 -2.88589 0.25812 2.49441 -1.35224 1.10278 1.64138 0.00402 -2.29098 -0.17333 -1.81069 2.17750 -1.49081 -3.12816 0.86003 2.95649 1.31913 -0.97586 -1.02736 -3.03180 1.32291 0.24933 -2.09371 2.23011 1.14145 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3.47070 3.22307 3.69414 3.60123 3.20810 3.86281 3.21764 4.41443 3.21074 4.57235 3.21091 3.69227 3.68924 4.59141 4.41911 1.81928 1.81691 3.59929 3.21761 3.85176 3.20830 3.69758 3.22295 3.47056 3.21844 3.21213 3.21196 3.60866 3.60609 1.81662 1.81913 1.78003 2.41288 1.34899 1.44517 1.56932 1.35798 1.58478 2.42509 1.77693 1.97439 1.85168 1.99060 1.82090 2.02656 1.76771 1.80083 2.54874 1.77497 1.22259 1.65765 1.85926 1.69034 1.74966 1.38850 2.73167 2.82603 1.84846 1.80099 1.74395 1.57678 1.57302 1.42448 1.17928 1.31416 1.74657 1.80484 2.82142 2.45841 1.17389 1.42330 1.76425 1.82498 1.95400 1.58653 2.12658 2.14124 2.03801 2.15651 2.22234 2.14859 1.22306 2.71761 1.37991 1.70505 1.77726 2.54587 1.79835 1.75200 1.85909 1.65863 1.75946 2.03655 1.99201 1.81565 1.85004 1.97469 2.19685 2.19135 1.09995 1.11599 1.89493 1.82733 1.84187 1.84093 1.82777 2.21594 2.04605 1.81481 1.75958 1.95333 1.58891 2.14475 2.13369 2.52945 2.21607 2.52992 3.12902 3.13696 1.31975 2.95806 -0.97008 3.12841 -1.51647 0.83858 -1.81721 -0.17890 2.17615 -0.00409 1.63422 -2.29392 1.07221 -1.36553 2.46514 -2.72377 -1.28446 1.84465 0.26961 -2.86949 0.60181 -2.55227 2.15588 -0.98323 -2.53509 0.59402 -0.98102 2.16306 1.84339 -1.31068 -2.88572 0.25836 2.49442 -1.35205 1.10296 1.64148 0.00407 -2.29087 -0.17320 -1.81062 2.17763 -1.49089 -3.12830 0.85994 2.95656 1.31915 -0.97579 -1.02733 -3.03178 1.32293 0.24900 -2.09404 2.22978 1.14138 -0.96119 3.06640 -0.47472 -1.07124 3.07204 1.19034 -1.53448 -1.45868 0.31137 2.58618 3.05163 -1.46151 0.81330 1.41408 -3.09906 -0.82425 -0.18643 1.58361 -2.42476 0.67383 -1.15932 2.85135 -2.94114 1.50890 -0.76361 -1.19298 -3.02613 0.98454 1.51859 -0.31456 -2.58707 0.00386 -1.82928 2.18139 -1.01467 1.81709 -2.91919 1.16048 0.46444 -2.90884 0.47060 -1.00410 1.18260 1.82339 -2.95152 1.50874 -0.77432 -0.00386 -1.82679 2.17333 0.66567 -1.15725 2.84287 1.51346 -0.30946 -2.59253 -1.20655 -3.02948 0.97065 -1.45788 -0.16362 1.42521 3.06011 0.31708 1.61134 -3.08302 -1.44812 2.57852 -2.41040 -0.82158 0.81332 -0.47941 3.07845 -0.94317 1.15364 -1.51011 -1.06748 1.20005 3.08215 2.19856 -2.13246 0.22384 1.31798 -3.04541 -1.04584 1.60953 -2.52501 -0.52705 1.61233 1.59171 -0.55081 -2.54934 1.58893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000976 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.402316e-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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 7 14 16 16 16 17 17 17 17 18 18 18 18 20 21 6 7 18 20 21 4 9 12 15 28 10 11 12 13 21 5 6 8 10 14 21 16 33 32 16 23 26 29 24 25 26 27 19 22 24 28 31 30 2.2401 2.0908 2.8928 2.0915 2.2387 6.0023 1.703 1.8366 1.7056 1.9548 1.9057 1.6977 2.0441 1.7027 2.3359 1.6991 2.4196 1.6991 1.9539 1.9522 2.4298 2.3386 0.9627 0.9615 1.9047 1.7027 2.0382 1.6978 1.9567 1.7055 1.8366 1.7031 1.6998 1.6997 1.9097 1.9083 0.9613 0.9626 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0015|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 6 6 7 7 18 18 20 9 9 9 12 12 15 10 10 10 10 11 11 11 12 12 13 5 5 5 5 5 6 6 6 6 8 8 8 10 10 14 1 1 1 4 4 16 1 3 2 4 6 6 6 6 14 14 14 23 23 26 24 24 24 25 25 26 1 1 1 1 19 19 19 22 22 24 1 1 1 1 3 3 4 17 16 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 10 12 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 21 21 21 21 21 21 24 26 28 7 18 20 21 18 21 20 21 21 12 15 28 15 28 28 11 12 13 21 12 13 21 13 21 21 6 8 10 14 21 8 10 14 21 10 14 21 14 21 21 4 16 33 16 33 33 32 4 3 16 14 23 26 29 23 26 29 26 29 29 25 26 27 26 27 27 19 22 24 28 22 24 28 24 28 28 31 3 4 30 4 30 30 18 17 18 101.9919 138.2392 77.2918 82.8125 89.9066 77.8079 90.8039 138.9458 101.8148 113.1226 106.0934 114.0534 104.3296 116.1155 101.2818 103.1833 146.0306 101.694 70.0519 94.9782 106.5271 96.8524 100.2497 79.5527 156.5105 161.9182 105.9097 103.1898 99.9202 90.3358 90.1284 81.6153 67.568 75.3024 100.0702 103.4123 161.6597 140.8546 67.2576 81.5517 101.0785 104.5631 111.9541 90.8999 121.8162 122.7177 116.7693 123.559 127.3305 123.1083 70.0731 155.707 79.0644 97.6929 101.8268 145.8646 103.0381 100.385 106.5175 95.0368 100.8106 116.6804 114.1379 104.0291 105.999 113.1426 125.8674 125.5572 63.0213 63.9483 108.5723 104.6973 105.5306 105.4748 104.7219 126.9695 117.2287 103.9798 100.8057 111.9218 91.0375 122.8837 122.2584 144.9174 126.9724 144.9474 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 7 1 20 6 -1 179.2837 -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 7 7 7 18 18 18 20 20 20 21 21 21 6 18 21 32 6 6 6 6 7 7 7 7 20 20 20 20 21 21 21 21 6 18 21 6 6 6 7 7 7 18 18 18 20 20 20 9 15 28 9 12 15 11 12 13 21 10 11 13 21 10 10 10 11 11 11 12 12 12 13 13 13 5 5 5 8 8 8 10 10 10 14 14 14 21 21 21 5 6 8 14 21 5 6 8 10 21 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 1 1 1 1 4 4 4 4 33 33 33 33 4 4 4 4 6 14 23 29 25 26 27 24 25 27 1 19 22 28 1 19 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 20 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 12 12 12 28 28 28 10 10 10 10 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 14 14 14 14 14 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 26 26 26 26 24 24 24 26 26 26 24 24 24 24 28 28 28 4 16 33 4 16 33 4 16 33 4 16 33 32 32 32 31 19 22 24 28 19 22 24 28 19 22 24 28 19 22 24 28 31 31 31 3 4 30 3 4 30 3 4 30 3 4 30 3 3 3 18 18 18 4 4 4 4 2 2 2 2 1 4 30 1 4 30 1 4 30 1 4 30 1 16 33 1 16 33 1 16 33 1 16 33 1 16 33 3 3 3 3 3 16 16 16 16 16 1 3 30 1 3 30 1 3 30 1 3 30 1 3 30 14 23 26 29 14 23 26 29 14 23 26 29 6 23 26 29 17 17 17 17 18 18 18 16 16 16 17 17 17 17 2 2 2 75.6222 169.4871 -55.5357 179.2369 -86.8982 48.079 -104.1175 -10.2526 124.7246 -0.2315 93.6334 -131.3894 61.4231 -78.2379 141.2424 -156.0664 -73.5869 105.6912 15.4537 -164.4078 34.4806 -146.2413 123.5212 -56.3404 -145.2492 34.0289 -56.2086 123.9298 105.61 -75.1119 -165.3494 14.7891 142.9194 -77.4774 63.1847 94.044 0.2303 -131.2632 -9.931 -103.7448 124.7617 -85.4169 -179.2306 49.2758 169.3944 75.5807 -55.9129 -58.8636 -173.7092 75.7973 14.2858 -119.9608 127.7757 65.4004 -55.0761 175.6948 -27.1987 -61.375 176.0089 68.195 -87.9223 -83.5664 17.8386 148.1835 174.8526 -83.7424 46.6024 81.0272 -177.5678 -47.223 -10.6736 90.7314 -138.9238 38.6041 -66.426 163.3408 -168.5148 86.455 -43.7781 -68.3538 -173.384 56.3829 87.0064 -18.0237 -148.2569 0.2187 -104.8114 124.9555 -58.1301 104.1163 -167.2518 66.4949 26.6078 -166.6614 26.9673 -57.5266 67.7622 104.4825 -169.1065 86.4493 -44.362 -0.2187 -104.6629 124.5258 38.1629 -66.2813 162.9074 86.7139 -17.7303 -148.5415 -69.1268 -173.571 55.6177 -83.523 -9.3813 81.6618 175.3389 18.1682 92.3099 -176.6469 -82.9699 147.7204 -138.1379 -47.0947 46.5823 -27.471 176.378 -54.048 66.0954 -86.5154 -61.1499 68.7645 176.6018 125.9535 -122.1975 12.8088 75.5148 -174.4907 -59.9239 92.2285 -144.6664 -30.1926 92.3842 91.1852 -31.5691 -146.0765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1138 A 986 A 986 1637 1138 143 141 4964.9354680808 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 3.625533 0.000000 3.604872 3.479197 0.000000 3.599350 6.002250 3.400876 0.000000 4.820432 6.570937 3.743053 1.699052 0.000000 2.240090 5.562250 4.141550 2.419576 4.069035 0.000000 2.090763 2.504125 2.401084 4.155126 5.203646 3.366825 0.000000 4.815091 7.417342 4.628452 1.699142 2.712307 2.959705 5.281655 0.000000 4.533117 1.703033 4.060429 6.851414 7.579131 6.203996 2.865906 8.033988 0.000000 3.466115 4.922230 1.905704 1.953867 2.866940 2.879794 2.948615 2.804582 5.414744 0.000000 4.933183 4.565638 1.697654 3.810441 3.351805 5.306418 4.044678 5.034592 5.319116 2.826559 0.000000 3.698469 1.836623 2.044107 4.872211 5.100893 5.174146 2.557343 6.348965 2.954674 3.777748 2.768152 0.000000 4.688427 3.885831 1.702699 4.684041 5.134045 5.124273 2.886004 5.529931 3.727369 2.801116 2.725029 2.883780 0.000000 3.479365 6.510799 4.787748 1.952237 2.800156 2.461841 4.906646 2.870048 7.607896 3.680398 5.243458 5.694031 6.242894 0.000000 5.025720 1.705577 4.790665 7.347542 7.664847 7.080452 4.195212 8.871494 2.723909 6.404989 5.466249 2.798708 5.210618 7.704236 0.000000 3.622374 7.169581 6.004079 3.391340 4.619114 2.338610 5.390066 3.730367 8.110776 4.785268 6.816080 6.786755 7.259765 1.904681 8.443866 0.000000 3.601352 6.698809 7.123411 5.959724 7.386442 3.781636 5.340432 6.516201 7.349970 6.460736 8.429282 7.228250 8.034851 4.904430 7.864338 3.468393 0.000000 2.892826 3.683801 5.736256 6.492056 7.645344 4.801458 3.566512 7.628642 4.248514 6.108001 7.145430 4.943221 6.378114 6.134002 4.590453 5.763976 3.686567 0.000000 4.125505 4.064493 6.403132 7.606551 8.835508 5.819987 4.076343 8.602085 3.938960 6.872447 7.935635 5.608373 6.616031 7.522225 4.934079 7.095755 4.746060 1.699788 0.000000 2.091453 5.373745 5.375136 4.147725 5.284482 2.707561 4.182125 5.191643 6.461578 4.891254 6.398689 5.439851 6.655758 2.954731 6.468830 2.409333 2.488404 3.593381 5.133795 0.000000 2.238718 3.826610 2.335931 2.429781 2.973045 2.962255 2.721422 4.077816 5.021153 2.459837 3.047113 2.811277 3.956178 2.884660 5.010657 4.145639 5.533983 4.811195 6.020926 3.362048 0.000000 4.120187 4.749030 7.077371 7.614198 8.633876 6.006707 5.111544 8.825903 5.524960 7.503350 8.314146 6.037186 7.878184 6.902533 5.158313 6.426465 4.059504 1.699696 2.760185 4.096933 5.835029 0.000000 4.693691 8.071965 7.253804 4.681184 5.530598 3.953080 6.661392 5.135790 9.205055 6.239118 7.893488 7.752250 8.655048 2.802905 9.120353 1.702677 3.883030 6.404665 7.896802 2.885218 5.120269 6.640177 0.000000 2.646310 5.033657 6.044841 5.871430 7.279051 3.728099 3.910293 6.687777 5.513139 5.802634 7.511652 5.868452 6.750063 5.313999 6.230305 4.451410 1.956651 1.909673 2.860637 2.745402 4.868147 2.875397 5.204557 0.000000 4.998065 7.849199 8.389405 7.297779 8.832554 4.962846 6.424551 7.597848 8.216820 7.645559 9.811731 8.553861 9.072353 6.385103 9.045216 4.778548 1.705507 4.572780 5.129623 4.179937 7.049063 4.906480 5.210383 2.826493 0.000000 3.711248 7.263912 6.773610 4.846002 6.327804 2.795501 5.444466 5.060058 7.939140 5.673937 7.944652 7.360459 7.748059 3.769421 8.599297 2.038185 1.836560 4.968668 6.052298 2.564411 5.171380 5.622843 2.881745 3.229320 2.792905 0.000000 4.510018 7.349824 8.073280 6.827820 8.025685 4.987513 6.431406 7.547459 8.243606 7.571285 9.208599 7.907711 9.174440 5.411930 8.233423 4.058828 1.703124 4.250503 5.521495 2.852061 6.183742 3.933105 3.732538 3.074832 2.722236 2.955036 0.000000 2.676022 1.954848 4.452003 5.914274 6.745648 4.896239 2.746829 7.308906 3.071743 5.325921 5.674858 3.217982 5.200133 5.862565 2.834602 6.101001 5.043115 1.908256 2.875361 3.957043 3.773092 2.859880 6.798405 3.416342 6.221220 5.913625 5.520480 0.000000 4.959281 8.481549 6.827859 3.803612 5.016562 3.068299 6.424670 3.341896 9.252180 5.254446 7.568747 7.967108 7.911520 2.822982 9.869524 1.697759 4.561054 7.173802 8.332090 4.054901 5.316702 7.957046 2.724924 5.677963 5.460150 2.764812 5.320557 7.570632 0.000000 2.747306 3.961175 2.970691 3.054071 3.208595 3.705038 3.421360 4.747785 5.377085 3.346744 3.315527 2.945666 4.634575 3.110402 4.854500 4.456871 5.834649 5.003748 6.341571 3.478187 0.962640 5.781696 5.131483 5.236761 7.438511 5.591848 6.227374 3.829695 5.757212 0.000000 2.671728 5.495617 5.740360 4.619545 5.505414 3.555519 4.703110 5.800024 6.758355 5.456657 6.600911 5.559535 7.129422 3.260871 6.368683 2.964687 3.069944 3.826204 5.480715 0.961316 3.574995 3.981557 2.946602 3.331373 4.767987 3.336108 2.899701 4.019784 4.659866 3.424910 0.000000 2.665801 3.094535 2.951971 4.602372 5.788858 3.560103 0.961469 5.472788 2.929374 3.234987 4.647479 3.336101 2.947865 5.452442 4.793648 5.736973 5.452686 3.799830 3.961290 4.693516 3.558295 5.457637 7.119975 3.967648 6.312900 5.548527 6.719962 3.336803 6.607153 4.327718 5.327341 0.000000 2.749067 5.857998 4.453244 3.039286 4.733504 0.962721 3.481496 3.184241 6.243379 3.104185 5.749994 5.593024 5.136798 3.346368 7.464145 2.971486 3.911939 4.984771 5.755069 3.408003 3.706109 6.316709 4.631162 3.777853 4.797951 2.926785 5.338988 5.256620 3.337411 4.525845 4.322045 3.407496 0.000000 H4Mo6O22Pt(2-,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1122.7048 AuxInfo=1/1/N:2;3;4;16;17;18;6;7;20;21;5;8;9;10;11;12;13;14;15;19;22;23;24;25;26;27;28;29;1/rA:33nPtMoMoMoO1OOO1O1OO1OO1OO1MoMoMoO1OOO1O1OO1OO1OO1HHHH/rB:;;;s4;s1;s1;s4;s2;s3s4;s3;s2s3;s3;s4;s2;s14;;s1;s18;s1;s1;s18;s16;s17s18;s17;s16s17;s17;s2s18;s16;s21;s20;s7;s6;/rC:.0091,-.3202,-.01;3.3817,-1.5926,-.3991;2.9223,1.7675,.3776;-.1029,3.2774,.0108;.6322,4.3344,-1.0979;-1.1515,1.3223,.9765;1.8191,-.2613,1.0349;-.8981,4.2666,1.1405;4.0425,-2.0685,1.0966;1.3978,2.6564,1.097;3.647,2.9614,-.5875;3.5965,.1983,-.7454;3.9055,1.5973,1.7573;-1.5588,2.5907,-1.0938;4.3151,-2.3691,-1.5969;-3.0313,1.6131,-.384;-3.2675,-1.7579,.3974;.0979,-3.2116,.0086;.7217,-4.1808,1.2579;-1.8069,-.3532,-1.0468;1.0643,1.395,-.9882;-.4829,-4.2262,-1.2251;-3.9963,1.3821,-1.7676;-1.4512,-2.3875,.7622;-4.1422,-2.5882,1.6033;-3.6104,.0138,.739;-3.9024,-2.2875,-1.0916;1.6078,-2.3317,-.7578;-3.8295,2.765,.5744;1.1312,1.2792,-1.9416;-1.7718,-.5375,-1.9896;1.7791,-.4322,1.9802;-1.2128,1.1977,1.9291;/R:/0/N:4,3,16,2,17,18,5,8,11,13,23,29,9,15,25,27,19,22,6,7,20,21,10,14,12,26,28,24,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,29.5 0.0837806 0.0701247 0.0415282 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1116 1116 1116 1116 1116 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -2188.10056543019 -2188.10056542981 0.000000000380 -2188.10056543024 -0.000000000431 -2188.10056543 3 2.0071 1.833082850296e+03 -1.499676923688e+04 6.010650353077e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761318631 LenY= 14760022449 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0071 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10052 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.40D-13 1.00D-09 XBig12= 2.17D+03 1.64D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.40D-13 1.00D-09 XBig12= 2.28D+03 6.22D+00. 99 vectors produced by pass 2 Test12= 2.40D-13 1.00D-09 XBig12= 6.62D+01 4.76D-01. 99 vectors produced by pass 3 Test12= 2.40D-13 1.00D-09 XBig12= 2.04D+00 9.54D-02. 99 vectors produced by pass 4 Test12= 2.40D-13 1.00D-09 XBig12= 3.03D-02 1.59D-02. 99 vectors produced by pass 5 Test12= 2.40D-13 1.00D-09 XBig12= 3.54D-04 1.66D-03. 99 vectors produced by pass 6 Test12= 2.40D-13 1.00D-09 XBig12= 3.42D-06 1.13D-04. 95 vectors produced by pass 7 Test12= 2.40D-13 1.00D-09 XBig12= 3.17D-08 1.27D-05. 42 vectors produced by pass 8 Test12= 2.40D-13 1.00D-09 XBig12= 2.07D-10 9.59D-07. 13 vectors produced by pass 9 Test12= 2.40D-13 1.00D-09 XBig12= 2.22D-12 1.02D-07. 3 vectors produced by pass 10 Test12= 2.40D-13 1.00D-09 XBig12= 5.73D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 846 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.978 -0.608 416.330 -1.415 -0.229 262.360 849.657 -2.539 913.235 -6.834 -1.336 857.293 -0.0529 -6.158 -2.197 -2.054 0.2444 0.0453 0.9686 0.0708 8.241 2.941 2.749 0.9686 0.0361 -0.2460 -0.0268 -0.2283 0.9732 0.2987 0.9273 0.2257 0.954 -0.2968 -0.0433 -0.0089 -0.0033 0.0122 0.311 0.116 -0.427 0.111 0.041 -0.152 0.104 0.039 -0.142 2 Mo 95 -0.5327 0.6021 0.5947 0.152 -0.6232 0.7671 0.8325 0.4991 0.2404 -0.0065 -0.0038 0.0103 0.228 0.131 -0.359 0.081 0.047 -0.128 0.076 0.044 -0.12 3 Mo 95 0.6847 0.0161 0.7287 0.7283 0.024 -0.6848 -0.0285 0.9996 0.0047 -0.0077 -0.0028 0.0105 0.271 0.096 -0.367 0.097 0.034 -0.131 0.09 0.032 -0.122 4 Mo 95 0.7286 0.1918 0.6576 -0.5182 -0.4734 0.7122 -0.4479 0.8597 0.2456 -0.0111 -0.0054 0.0165 0.805 0.393 -1.197 0.287 0.14 -0.427 0.268 0.131 -0.399 5 O 17 0.2492 -0.1599 0.9552 0.8375 0.5308 -0.1296 -0.4863 0.8323 0.2662 -0.4175 -0.3983 0.8158 30.212 28.822 -59.034 10.781 10.284 -21.065 10.078 9.614 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0.0077 0.573 -0.014 -0.559 0.204 -0.005 -0.2 0.191 -0.005 -0.187 13 O 17 0.8746 0.4849 0.0047 -0.3933 0.7036 0.5918 0.2836 -0.5194 0.8061 -0.0094 -0.0044 0.0138 0.68 0.318 -0.998 0.243 0.114 -0.356 0.227 0.106 -0.333 14 O 17 0.2562 0.688 -0.679 0.8448 -0.5008 -0.1887 0.4698 0.5252 0.7095 -0.0177 -0.0106 0.0283 1.28 0.767 -2.047 0.457 0.274 -0.73 0.427 0.256 -0.683 15 O 17 0.4995 0.6425 -0.5811 0.1086 0.619 0.7778 0.8595 -0.4516 0.2394 -0.0065 -0.0037 0.0102 0.226 0.13 -0.356 0.081 0.046 -0.127 0.075 0.043 -0.119 16 Mo 95 -0.0385 0.2368 0.9708 -0.3468 0.9079 -0.2353 0.9371 0.3458 -0.0472 -0.0091 -0.0033 0.0124 0.319 0.115 -0.434 0.114 0.041 -0.155 0.106 0.038 -0.145 17 Mo 95 0.4804 0.0222 0.8768 0.8765 0.0236 -0.4808 -0.0314 0.9995 -0.0081 -0.0137 -0.0082 0.0219 0.479 0.286 -0.765 0.171 0.102 -0.273 0.16 0.095 -0.255 18 Mo 95 0.9633 -0.2608 0.0641 0.2674 0.9093 -0.3188 0.0248 0.3243 0.9456 -0.0109 -0.0044 0.0153 0.786 0.321 -1.107 0.28 0.115 -0.395 0.262 0.107 -0.369 19 O 17 -0.3545 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0.203263 0.468030 28 0.158124e+01 0.198999 0.458211 29 0.156933e+01 0.195714 0.450649 30 0.154881e+01 0.189999 0.437488 31 0.152064e+01 0.182027 0.419132 32 0.151572e+01 0.180618 0.415888 33 0.145423e+01 0.162634 0.374479 34 0.143063e+01 0.155528 0.358116 35 0.141131e+01 0.149621 0.344516 36 0.136251e+01 0.134341 0.309332 37 0.134424e+01 0.128475 0.295825 38 0.132090e+01 0.120871 0.278315 39 0.130437e+01 0.115400 0.265719 40 0.128808e+01 0.109943 0.253153 41 0.128390e+01 0.108530 0.249900 42 0.126548e+01 0.102256 0.235452 43 0.125808e+01 0.099709 0.229587 44 0.125461e+01 0.098508 0.226822 45 0.124966e+01 0.096793 0.222873 46 0.122956e+01 0.089749 0.206655 47 0.121767e+01 0.085530 0.196941 48 0.121557e+01 0.084780 0.195214 49 0.121416e+01 0.084276 0.194052 50 0.120906e+01 0.082448 0.189843 51 0.120294e+01 0.080244 0.184768 52 0.120204e+01 0.079921 0.184024 53 0.118976e+01 0.075461 0.173755 54 0.118405e+01 0.073369 0.168939 55 0.117993e+01 0.071855 0.165453 56 0.116262e+01 0.065439 0.150679 57 0.113992e+01 0.056875 0.130958 58 0.112333e+01 0.050506 0.116294 59 0.111474e+01 0.047172 0.108617 60 0.110499e+01 0.043359 0.099839 61 0.110394e+01 0.042945 0.098885 62 0.108850e+01 0.036830 0.084804 63 0.108475e+01 0.035329 0.081348 64 0.107934e+01 0.033158 0.076350 65 0.107419e+01 0.031083 0.071571 66 0.106438e+01 0.027096 0.062391 67 0.105975e+01 0.025202 0.058030 68 0.105444e+01 0.023022 0.053011 0.300000e+01 0.477121 1.098612 0.150955e+10 9.178849 21.135081 0.555635e+08 7.744789 17.833036 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0325 -2.6722 -0.0438 2.6728 -419.4810 -397.1699 -299.5382 -0.1742 -1.4225 0.0027 -47.4179 -25.1069 72.5248 -0.1742 -1.4225 0.0027 -3.4980 -74.2329 -1.4217 3.5004 21.0883 1.1147 -0.2663 4.8543 -1.7220 -14.8873 -13827.4858 -11203.6867 -1400.5285 19.9044 2.7922 -19.8319 8.2078 -34.4361 -0.2934 -4337.2258 -2554.3481 -2103.9205 -6.3857 97.4788 -1.3868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -2188.1005654 2.007066 0. 2.000031 2.977E-9 2.878E-4 0.1191285 0.1568162 -35.1833583,-18.7397039,53.9230622,-1.1085656,0.9331992,0.1063356 C01 [X(H4Mo6O22Pt1)] -0.0750075 1.0487074 -0.0180304 1.4613922 0.0896664 -0.1365161 0.0846079 0.597228 -0.0046688 -0.3835332 -0.0249152 0.4335927 3.0115018 -0.1167348 0.2728383 -0.1892034 2.5572861 -0.252751 0.1258357 -0.0104379 1.9068815 3.3534737 -0.3465361 -0.1394343 -0.3993277 2.8536017 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