Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq Test 318.2431999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;6;7;8;2;3;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3791,.0073,1.6499;2.9453,-1.3235,-1.6401;4.9818,2.4845,.0395;1.462,-3.3192,.6005;-.6446,-2.6391,.0262;2.293,-.7526,.5552;-4.01,.6297,-.3652;-6.2391,.7743,.3369;2.5573,.6253,1.0246;3.2643,.8537,-.339;1.1721,1.1784,1.3779;2.8789,-.6058,-.6675;.2902,-.0389,1.2587;.9833,-1.0753,.771;4.7499,1.123,-.3223;-1.9379,1.3381,.5288;-1.7484,.9462,-.9344;-3.4521,1.5444,.6257;-2.9848,.1086,-1.2592;5.3744,.8582,-1.6875;.4861,-2.4019,.4211;-5.3171,.317,-.4521;-5.7255,-.6322,-1.5486;4.9953,2.5636,.9961;-6.2095,1.736,.6442;-6.9868,.1688,.6442;3.1117,.9761,1.895;3.0274,1.7084,-.9727;1.1802,1.4866,2.4234;.8753,1.8857,.6035;5.2208,.5038,.4412;-1.4515,2.3011,.6845;-1.7929,1.856,-1.5331;-.8764,.2951,-.9963;-3.6861,2.5562,.2948;-3.7872,1.1997,1.604;-2.7941,-.9231,-.9637;-3.3008,.3343,-2.2777;5.449,-.217,-1.8505;4.7511,1.3011,-2.4643;6.3697,1.3011,-1.7238;-5.598,-1.6592,-1.2063;-6.771,-.4621,-1.8057;-5.103,-.4621,-2.427; g16 Output=mol.log NProcShared=64 Mem=800Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here 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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 22 23 23 23 13 16 12 15 24 21 21 9 12 14 18 19 22 22 25 26 10 11 27 12 15 28 13 29 30 14 21 20 31 17 18 32 19 33 34 35 36 37 38 39 40 41 23 42 43 44 1.7151 1.8276 1.2106 1.4277 0.96 1.3513 1.2209 1.4795 1.3638 1.366 1.4594 1.4566 1.3468 1.2968 1.01 1.01 1.5529 1.5328 1.09 1.5449 1.5099 1.09 1.5079 1.09 1.09 1.3388 1.4593 1.5244 1.09 1.5266 1.5313 1.09 1.5283 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5067 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 9 9 12 18 18 19 22 22 25 6 6 6 10 10 11 9 9 9 12 12 15 9 9 9 13 13 29 2 2 6 1 1 11 6 6 13 3 3 3 10 10 20 1 1 1 17 17 18 16 16 16 19 19 33 7 7 7 16 16 35 7 7 7 17 17 37 15 15 15 39 39 40 4 4 5 7 7 8 22 22 22 42 42 43 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 24 12 14 14 19 22 22 25 26 26 10 11 27 11 27 27 12 15 28 15 28 28 13 29 30 29 30 30 6 10 10 11 14 14 13 21 21 10 20 31 20 31 31 17 18 32 18 32 32 19 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 5 14 14 8 23 23 42 43 44 43 44 44 100.2115 109.471 96.1687 109.9485 125.3785 111.8319 124.0802 124.0839 120.0001 119.9998 120.0001 86.5438 104.3448 130.0907 124.1086 114.98 99.1755 86.2264 117.6764 121.7941 114.6019 124.2588 94.6124 102.6509 108.4468 108.4469 107.9649 107.9649 120.0004 132.8497 135.8293 91.0445 121.9678 127.4311 110.5458 111.7793 120.2346 127.9302 109.4328 109.0293 107.1035 111.2342 109.3593 110.5851 111.2888 111.2005 114.7864 102.5911 107.9586 108.2508 104.1209 107.8863 107.8863 107.921 107.9208 119.9997 104.514 107.0763 107.0761 108.553 108.5532 119.9999 104.0568 107.1797 107.1796 108.6392 108.6393 120.0002 109.4713 109.4714 109.4712 109.4714 109.4711 109.4709 125.4419 109.8289 124.7292 124.6727 117.1488 118.1785 109.471 109.4714 109.4714 109.4713 109.4711 109.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 16 16 13 13 13 24 24 24 12 12 12 14 14 14 9 9 14 14 9 9 12 12 19 19 19 22 22 22 18 18 18 22 22 22 18 18 19 19 25 25 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 9 9 15 15 28 28 9 9 9 12 12 12 28 28 28 9 9 29 29 30 30 1 1 11 11 6 6 13 13 3 3 3 10 10 10 31 31 31 1 1 1 18 18 18 32 32 32 1 1 1 17 17 17 32 32 32 16 16 16 33 33 33 34 34 34 7 7 7 8 8 8 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 13 13 16 16 16 15 15 15 9 9 9 9 9 9 12 12 12 12 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 21 21 21 21 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 11 14 17 18 32 10 20 31 10 11 27 10 11 27 2 10 2 10 13 21 13 21 16 35 36 16 35 36 17 37 38 17 37 38 8 23 8 23 7 23 7 23 12 15 28 12 15 28 12 15 28 13 29 30 13 29 30 13 29 30 2 6 2 6 2 6 3 20 31 3 20 31 3 20 31 1 14 1 14 1 14 6 21 6 21 4 5 4 5 39 40 41 39 40 41 39 40 41 19 33 34 19 33 34 19 33 34 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 42 43 44 42 43 44 57.028 -120.0015 63.3919 177.1003 -59.5934 85.3941 -152.7394 -33.0525 -1.0186 123.3434 -121.1625 -132.223 -7.861 107.6331 -173.4947 1.0222 -53.6515 120.8654 4.099 -178.4098 -109.3503 68.141 -12.8341 102.2124 -127.8806 167.8705 -77.0831 52.824 -9.7812 105.1967 -124.7592 169.5142 -75.5078 54.5362 -0.7644 179.2024 -179.9747 -0.0079 38.9883 -140.9782 -141.0115 39.022 0.8959 -114.9864 129.4218 -104.1073 140.0104 24.4186 134.0228 18.1404 -97.4513 8.1791 122.2647 -105.9066 103.8056 -142.1087 -10.2801 -127.4352 -13.3495 118.4791 173.2597 -0.9703 -67.9399 117.8301 46.8233 -127.4067 -78.7557 160.7126 38.2779 -177.8705 61.5978 -60.8368 50.9754 -69.5563 168.009 176.1457 -6.373 61.7084 -120.8103 -69.4168 108.0645 179.0051 1.7533 1.696 -175.5558 32.9658 -147.0494 -149.9882 29.9966 164.4691 -75.5306 44.4692 -74.7617 45.2386 165.2384 46.9622 166.9626 -73.0377 83.0122 -162.494 -31.4815 -35.9817 78.5121 -150.4754 -150.1694 -35.6756 95.337 -89.1346 156.859 24.8716 29.9212 -84.0853 143.9274 143.8951 29.8886 -102.0987 28.5029 -85.438 142.4438 -85.9663 160.0927 27.9746 142.9721 29.0311 -103.0871 85.4111 -154.5889 -34.5888 -94.6199 25.3801 145.3802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 33 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00231 0.00292 0.00311 0.00452 0.00552 0.00610 0.00705 0.01043 0.01099 0.01244 0.01467 0.01615 0.01750 0.02046 0.02182 0.02333 0.02551 0.02680 0.02954 0.03142 0.03188 0.03506 0.03943 0.04299 0.04587 0.04734 0.05021 0.05092 0.05153 0.05182 0.05459 0.05628 0.05658 0.05737 0.05844 0.05966 0.06046 0.06759 0.06881 0.07082 0.07199 0.07274 0.07329 0.07371 0.07427 0.07780 0.08074 0.08431 0.08476 0.08806 0.09463 0.10358 0.10466 0.11798 0.13887 0.15441 0.15940 0.15964 0.15986 0.16000 0.16005 0.16046 0.16209 0.16280 0.16703 0.18199 0.19251 0.19598 0.19935 0.22020 0.23074 0.23393 0.24105 0.24174 0.24894 0.24966 0.24999 0.25296 0.25585 0.26283 0.27400 0.28049 0.28300 0.28779 0.28814 0.29022 0.30185 0.31156 0.31672 0.32272 0.33287 0.34634 0.34742 0.34749 0.34768 0.34787 0.34798 0.34807 0.34809 0.34813 0.34813 0.34814 0.34822 0.34823 0.34844 0.34861 0.34913 0.34953 0.35000 0.35779 0.36196 0.36617 0.41544 0.44558 0.45575 0.45983 0.46295 0.47237 0.55482 0.56255 0.58388 0.67002 0.76286 0.95328 0.99346 -3.49085709e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.34426 3.52844 2.28977 2.70356 1.82763 2.36776 2.37546 2.82799 2.65784 2.69527 2.79582 2.81022 2.49026 2.51384 1.90753 1.90604 2.94620 2.91528 2.06917 2.91713 2.89635 2.07143 2.89732 2.06686 2.07599 2.55787 2.89744 2.87852 2.08051 2.89971 2.90061 2.06088 2.88880 2.07047 2.06065 2.07061 2.06895 2.06517 2.06214 2.06556 2.06939 2.06610 2.83256 2.06380 2.05908 2.06743 1.78990 1.88623 1.62323 1.92995 2.20183 1.95029 2.16211 2.17069 2.14774 2.09315 2.04178 1.54782 1.82471 1.94111 2.14875 1.98670 1.95271 1.49274 2.07386 1.96539 2.06533 1.92309 1.91142 1.78617 1.94621 1.97089 1.95864 1.93680 1.86701 2.28928 2.37620 1.61731 2.14456 2.17527 1.96255 1.90116 2.08025 2.30128 1.92679 1.87074 1.91641 1.94894 1.89465 1.90618 1.98003 1.88523 1.88703 1.80789 1.96681 1.93484 1.82156 1.90233 1.97128 1.93440 1.91997 1.91294 1.81562 1.91407 1.92910 1.93067 1.97557 1.89751 1.80615 1.92499 1.92389 1.92396 1.97116 1.91160 1.92920 1.92298 1.92423 1.89278 1.90200 1.89189 2.25669 1.99516 2.03116 2.11882 2.09714 2.06720 1.92730 1.93472 1.91635 1.90282 1.88575 1.89594 1.38898 -1.79918 1.07627 3.06981 -1.11857 1.20728 -2.94969 -0.88106 -0.04693 2.11656 -2.05623 -2.32631 -0.16283 1.94757 -3.06700 0.04744 -1.00208 2.11236 0.06860 -3.04319 -1.85301 1.31838 -0.18776 1.87773 -2.31363 2.96826 -1.24943 0.84239 -0.20366 1.85404 -2.31608 2.92343 -1.30206 0.81100 0.02818 -3.12117 -3.09718 0.03665 0.04507 -3.08890 -3.13183 0.01739 0.04283 -2.05198 1.96303 -1.81697 2.37141 0.10323 2.00947 -0.08533 -2.35351 0.18077 2.27786 -1.90244 1.89297 -2.29312 -0.19024 -1.92192 0.17518 2.27806 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1.95864 1.93680 1.86701 2.28928 2.37620 1.61731 2.14456 2.17527 1.96255 1.90116 2.08025 2.30128 1.92679 1.87074 1.91641 1.94894 1.89465 1.90618 1.98003 1.88523 1.88703 1.80789 1.96681 1.93484 1.82156 1.90233 1.97128 1.93440 1.91997 1.91294 1.81562 1.91407 1.92910 1.93067 1.97557 1.89751 1.80615 1.92500 1.92389 1.92396 1.97116 1.91160 1.92920 1.92298 1.92423 1.89278 1.90200 1.89189 2.25669 1.99516 2.03116 2.11882 2.09714 2.06720 1.92730 1.93472 1.91635 1.90282 1.88575 1.89594 1.38898 -1.79918 1.07626 3.06980 -1.11858 1.20728 -2.94968 -0.88105 -0.04693 2.11655 -2.05623 -2.32632 -0.16283 1.94757 -3.06700 0.04744 -1.00207 2.11236 0.06860 -3.04319 -1.85301 1.31839 -0.18776 1.87774 -2.31362 2.96826 -1.24943 0.84239 -0.20366 1.85404 -2.31608 2.92343 -1.30206 0.81100 0.02818 -3.12117 -3.09719 0.03665 0.04506 -3.08891 -3.13183 0.01739 0.04283 -2.05197 1.96304 -1.81697 2.37141 0.10324 2.00947 -0.08533 -2.35350 0.18077 2.27786 -1.90244 1.89297 -2.29312 -0.19024 -1.92191 0.17518 2.27806 3.06648 -0.04561 -1.11395 2.05715 1.10363 -2.00846 -1.24493 2.95891 0.85650 -3.01261 1.19123 -0.91118 1.04746 -1.03189 -3.13430 2.94425 -0.15589 0.85583 -2.24431 -1.23196 1.95108 -3.03920 0.06746 0.06008 -3.11644 1.05782 -2.06586 -2.04592 1.11358 -3.11306 -1.02134 1.06611 -1.00078 1.09094 -3.10480 1.09487 -3.09659 -1.00915 1.40574 -2.81004 -0.67940 -0.63363 1.43377 -2.71877 -2.72579 -0.65838 1.47226 -1.60442 2.62472 0.49031 0.50045 -1.55359 2.59518 2.61429 0.56025 -1.57417 0.51310 -1.54532 2.59326 -1.53229 2.69248 0.54787 2.63257 0.57415 -1.57045 0.88694 2.99763 -1.19067 -2.26219 -0.15149 1.94339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000056 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.133757e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 22 23 23 23 13 16 12 15 24 21 21 9 12 14 18 19 22 22 25 26 10 11 27 12 15 28 13 29 30 14 21 20 31 17 18 32 19 33 34 35 36 37 38 39 40 41 23 42 43 44 1.7697 1.8672 1.2117 1.4307 0.9671 1.253 1.257 1.4965 1.4065 1.4263 1.4795 1.4871 1.3178 1.3303 1.0094 1.0086 1.5591 1.5427 1.095 1.5437 1.5327 1.0962 1.5332 1.0937 1.0986 1.3536 1.5333 1.5232 1.101 1.5345 1.5349 1.0906 1.5287 1.0956 1.0904 1.0957 1.0948 1.0928 1.0912 1.093 1.0951 1.0933 1.4989 1.0921 1.0896 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 15 9 9 12 18 18 19 22 22 25 6 6 6 10 10 11 9 9 9 12 12 15 9 9 9 13 13 29 2 2 6 1 1 11 6 6 13 3 3 3 10 10 20 1 1 1 17 17 18 16 16 16 19 19 33 7 7 7 16 16 35 7 7 7 17 17 37 15 15 15 39 39 40 4 4 5 7 7 8 22 22 22 42 42 43 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 24 12 14 14 19 22 22 25 26 26 10 11 27 11 27 27 12 15 28 15 28 28 13 29 30 29 30 30 6 10 10 11 14 14 13 21 21 10 20 31 20 31 31 17 18 32 18 32 32 19 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 5 14 14 8 23 23 42 43 44 43 44 44 102.5536 108.0732 93.0041 110.5781 126.1558 111.7434 123.8796 124.3714 123.0567 119.9285 116.9857 88.6836 104.5484 111.2175 123.1143 113.8293 111.8822 85.5278 118.8232 112.6086 118.3349 110.1848 109.5161 102.3401 111.5097 112.9239 112.2219 110.9704 106.972 131.166 136.1461 92.665 122.8741 124.6338 112.4457 108.9287 119.1894 131.8537 110.3972 107.1854 109.8024 111.6661 108.5557 109.2162 113.4473 108.0155 108.1186 103.5843 112.6899 110.858 104.3679 108.9952 112.9459 110.8329 110.006 109.6036 104.0273 109.668 110.5295 110.6193 113.1919 108.7194 103.4846 110.2941 110.2306 110.2349 112.9394 109.5268 110.535 110.1784 110.2502 108.4485 108.9764 108.3972 129.2989 114.3143 116.3771 121.3994 120.1571 118.4421 110.4262 110.851 109.7985 109.0233 108.0456 108.6295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 16 16 13 13 13 24 24 24 12 12 12 14 14 14 9 9 14 14 9 9 12 12 19 19 19 22 22 22 18 18 18 22 22 22 18 18 19 19 25 25 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 9 9 15 15 28 28 9 9 9 12 12 12 28 28 28 9 9 29 29 30 30 1 1 11 11 6 6 13 13 3 3 3 10 10 10 31 31 31 1 1 1 18 18 18 32 32 32 1 1 1 17 17 17 32 32 32 16 16 16 33 33 33 34 34 34 7 7 7 8 8 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 13 13 16 16 16 15 15 15 9 9 9 9 9 9 12 12 12 12 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 21 21 21 21 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 11 14 17 18 32 10 20 31 10 11 27 10 11 27 2 10 2 10 13 21 13 21 16 35 36 16 35 36 17 37 38 17 37 38 8 23 8 23 7 23 7 23 12 15 28 12 15 28 12 15 28 13 29 30 13 29 30 13 29 30 2 6 2 6 2 6 3 20 31 3 20 31 3 20 31 1 14 1 14 1 14 6 21 6 21 4 5 4 5 39 40 41 39 40 41 39 40 41 19 33 34 19 33 34 19 33 34 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 42 43 44 42 43 79.5829 -103.0852 61.6655 175.8872 -64.0891 69.1719 -169.0048 -50.4808 -2.6888 121.2697 -117.8132 -133.288 -9.3294 111.5877 -175.7263 2.7179 -57.4148 121.0294 3.9306 -174.362 -106.1698 75.5376 -10.758 107.5862 -132.561 170.0685 -71.5873 48.2655 -11.6687 106.2286 -132.7016 167.5 -74.6027 46.4671 1.6144 -178.83 -177.4555 2.1001 2.5822 -176.9809 -179.4407 0.9962 2.4538 -117.5696 112.4736 -104.105 135.8716 5.9148 115.1343 -4.8892 -134.846 10.3572 130.5119 -109.0021 108.459 -131.3862 -10.9002 -110.1177 10.037 130.5231 175.6963 -2.6131 -63.8241 117.8664 63.2333 -115.0761 -71.3295 169.5327 49.0734 -172.61 68.2522 -52.2071 60.0146 -59.1232 -179.5825 168.6932 -8.9317 49.0354 -128.5895 -70.5863 111.7888 -174.1331 3.8656 3.4425 -178.5588 60.6084 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2431999999998 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Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2431999999998 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remark line goes here Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 22 23 23 23 13 16 12 15 24 21 21 9 12 14 18 19 22 22 25 26 10 11 27 12 15 28 13 29 30 14 21 20 31 17 18 32 19 33 34 35 36 37 38 39 40 41 23 42 43 44 1.7697 1.8672 1.2117 1.4307 0.9671 1.253 1.257 1.4965 1.4065 1.4263 1.4795 1.4871 1.3178 1.3303 1.0094 1.0086 1.5591 1.5427 1.095 1.5437 1.5327 1.0962 1.5332 1.0937 1.0986 1.3536 1.5333 1.5232 1.101 1.5345 1.5349 1.0906 1.5287 1.0956 1.0904 1.0957 1.0948 1.0928 1.0912 1.093 1.0951 1.0933 1.4989 1.0921 1.0896 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 15 9 9 12 18 18 19 22 22 25 6 6 6 10 10 11 9 9 9 12 12 15 9 9 9 13 13 29 2 2 6 1 1 11 6 6 13 3 3 3 10 10 20 1 1 1 17 17 18 16 16 16 19 19 33 7 7 7 16 16 35 7 7 7 17 17 37 15 15 15 39 39 40 4 4 5 7 7 8 22 22 22 42 42 43 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 24 12 14 14 19 22 22 25 26 26 10 11 27 11 27 27 12 15 28 15 28 28 13 29 30 29 30 30 6 10 10 11 14 14 13 21 21 10 20 31 20 31 31 17 18 32 18 32 32 19 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 5 14 14 8 23 23 42 43 44 43 44 44 102.5536 108.0732 93.0041 110.5781 126.1558 111.7434 123.8796 124.3714 123.0567 119.9285 116.9857 88.6836 104.5484 111.2175 123.1143 113.8293 111.8822 85.5278 118.8232 112.6086 118.3349 110.1848 109.5161 102.3401 111.5097 112.9239 112.2219 110.9704 106.972 131.166 136.1461 92.665 122.8741 124.6338 112.4457 108.9287 119.1894 131.8537 110.3972 107.1854 109.8024 111.6661 108.5557 109.2162 113.4473 108.0155 108.1186 103.5843 112.6899 110.858 104.3679 108.9952 112.9459 110.8329 110.006 109.6036 104.0273 109.668 110.5295 110.6193 113.1919 108.7194 103.4846 110.2941 110.2306 110.2349 112.9394 109.5268 110.535 110.1784 110.2502 108.4485 108.9764 108.3972 129.2989 114.3143 116.3771 121.3994 120.1571 118.4421 110.4262 110.851 109.7985 109.0233 108.0456 108.6295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 16 16 13 13 13 24 24 24 12 12 12 14 14 14 9 9 14 14 9 9 12 12 19 19 19 22 22 22 18 18 18 22 22 22 18 18 19 19 25 25 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 9 9 15 15 28 28 9 9 9 12 12 12 28 28 28 9 9 29 29 30 30 1 1 11 11 6 6 13 13 3 3 3 10 10 10 31 31 31 1 1 1 18 18 18 32 32 32 1 1 1 17 17 17 32 32 32 16 16 16 33 33 33 34 34 34 7 7 7 8 8 8 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 13 13 16 16 16 15 15 15 9 9 9 9 9 9 12 12 12 12 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 21 21 21 21 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 11 14 17 18 32 10 20 31 10 11 27 10 11 27 2 10 2 10 13 21 13 21 16 35 36 16 35 36 17 37 38 17 37 38 8 23 8 23 7 23 7 23 12 15 28 12 15 28 12 15 28 13 29 30 13 29 30 13 29 30 2 6 2 6 2 6 3 20 31 3 20 31 3 20 31 1 14 1 14 1 14 6 21 6 21 4 5 4 5 39 40 41 39 40 41 39 40 41 19 33 34 19 33 34 19 33 34 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 42 43 44 42 43 44 79.5829 -103.0852 61.6655 175.8872 -64.0891 69.1719 -169.0048 -50.4808 -2.6888 121.2697 -117.8132 -133.288 -9.3294 111.5877 -175.7263 2.7179 -57.4148 121.0294 3.9306 -174.362 -106.1698 75.5376 -10.758 107.5862 -132.561 170.0685 -71.5873 48.2655 -11.6687 106.2286 -132.7016 167.5 -74.6027 46.4671 1.6144 -178.83 -177.4555 2.1001 2.5822 -176.9809 -179.4407 0.9962 2.4538 -117.5696 112.4736 -104.105 135.8716 5.9148 115.1343 -4.8892 -134.846 10.3572 130.5119 -109.0021 108.459 -131.3862 -10.9002 -110.1177 10.037 130.5231 175.6963 -2.6131 -63.8241 117.8664 63.2333 -115.0761 -71.3295 169.5327 49.0734 -172.61 68.2522 -52.2071 60.0146 -59.1232 -179.5825 168.6932 -8.9317 49.0354 -128.5895 -70.5863 111.7888 -174.1331 3.8656 3.4425 -178.5588 60.6084 -118.3658 -117.2231 63.8028 -178.365 -58.5185 61.0835 -57.3403 62.5063 -177.8918 62.7318 -177.4216 -57.8197 80.5427 -161.0036 -38.9267 -36.3046 82.1491 -155.774 -156.1761 -37.7224 84.3546 -91.9262 150.3856 28.0927 28.6741 -89.0142 148.6929 149.7882 32.1 -90.193 29.3982 -88.5404 148.5828 -87.794 154.2674 31.3906 150.835 32.8965 -89.9803 50.8182 171.7519 -68.2201 -129.6132 -8.6794 111.3486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00158 0.00217 0.00231 0.00287 0.00320 0.00367 0.00398 0.00481 0.00536 0.00643 0.00962 0.01190 0.01373 0.01422 0.01623 0.01830 0.01878 0.02072 0.02635 0.02759 0.02820 0.02987 0.03261 0.03533 0.03981 0.04089 0.04199 0.04373 0.04489 0.04509 0.04531 0.04571 0.04719 0.04943 0.05143 0.05203 0.05374 0.05450 0.05737 0.05886 0.05979 0.06146 0.06375 0.06676 0.06750 0.06903 0.07190 0.07581 0.07810 0.07848 0.09333 0.09590 0.10087 0.11373 0.11394 0.12256 0.12471 0.12717 0.12763 0.13202 0.13286 0.13557 0.14069 0.14690 0.15793 0.16045 0.16406 0.16815 0.17458 0.17920 0.18341 0.18796 0.19069 0.19356 0.19672 0.20559 0.21054 0.21307 0.22605 0.23007 0.23800 0.24088 0.24250 0.25398 0.25961 0.26405 0.27182 0.28042 0.28600 0.29749 0.30073 0.30482 0.30788 0.31329 0.32524 0.32860 0.33298 0.33325 0.33471 0.33520 0.33606 0.33859 0.34090 0.34134 0.34305 0.34328 0.34330 0.34648 0.34767 0.34820 0.34963 0.35020 0.35421 0.36944 0.37636 0.41085 0.47766 0.48317 0.52083 0.53129 0.54974 0.59400 0.66483 0.76640 0.85021 Angle between quadratic step and forces= 67.11 degrees. 1 2 0.00000685 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.34426 3.52844 2.28977 2.70356 1.82763 2.36776 2.37546 2.82799 2.65784 2.69527 2.79582 2.81022 2.49026 2.51384 1.90753 1.90604 2.94620 2.91528 2.06917 2.91713 2.89635 2.07143 2.89732 2.06686 2.07599 2.55787 2.89744 2.87852 2.08051 2.89971 2.90061 2.06088 2.88880 2.07047 2.06065 2.07061 2.06895 2.06517 2.06214 2.06556 2.06939 2.06610 2.83256 2.06380 2.05908 2.06743 1.78990 1.88623 1.62323 1.92995 2.20183 1.95029 2.16211 2.17069 2.14774 2.09315 2.04178 1.54782 1.82471 1.94111 2.14875 1.98670 1.95271 1.49274 2.07386 1.96539 2.06533 1.92309 1.91142 1.78617 1.94621 1.97089 1.95864 1.93680 1.86701 2.28928 2.37620 1.61731 2.14456 2.17527 1.96255 1.90116 2.08025 2.30128 1.92679 1.87074 1.91641 1.94894 1.89465 1.90618 1.98003 1.88523 1.88703 1.80789 1.96681 1.93484 1.82156 1.90233 1.97128 1.93440 1.91997 1.91294 1.81562 1.91407 1.92910 1.93067 1.97557 1.89751 1.80615 1.92499 1.92389 1.92396 1.97116 1.91160 1.92920 1.92298 1.92423 1.89278 1.90200 1.89189 2.25669 1.99516 2.03116 2.11882 2.09714 2.06720 1.92730 1.93472 1.91635 1.90282 1.88575 1.89594 1.38898 -1.79918 1.07627 3.06981 -1.11857 1.20728 -2.94969 -0.88106 -0.04693 2.11656 -2.05623 -2.32631 -0.16283 1.94757 -3.06700 0.04744 -1.00208 2.11236 0.06860 -3.04319 -1.85301 1.31838 -0.18776 1.87773 -2.31363 2.96826 -1.24943 0.84239 -0.20366 1.85404 -2.31608 2.92343 -1.30206 0.81100 0.02818 -3.12117 -3.09718 0.03665 0.04507 -3.08890 -3.13183 0.01739 0.04283 -2.05198 1.96303 -1.81697 2.37141 0.10323 2.00947 -0.08533 -2.35351 0.18077 2.27786 -1.90244 1.89297 -2.29312 -0.19024 -1.92192 0.17518 2.27806 3.06648 -0.04561 -1.11394 2.05716 1.10363 -2.00846 -1.24494 2.95890 0.85649 -3.01261 1.19123 -0.91119 1.04745 -1.03189 -3.13431 2.94425 -0.15589 0.85583 -2.24431 -1.23196 1.95108 -3.03920 0.06747 0.06008 -3.11644 1.05782 -2.06587 -2.04593 1.11357 -3.11306 -1.02134 1.06611 -1.00078 1.09094 -3.10480 1.09488 -3.09659 -1.00914 1.40574 -2.81004 -0.67940 -0.63363 1.43377 -2.71877 -2.72579 -0.65838 1.47226 -1.60441 2.62472 0.49031 0.50046 -1.55359 2.59518 2.61430 0.56025 -1.57416 0.51309 -1.54532 2.59326 -1.53230 2.69247 0.54787 2.63257 0.57415 -1.57045 0.88694 2.99764 -1.19066 -2.26218 -0.15148 1.94340 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 3.34426 3.52844 2.28977 2.70356 1.82763 2.36776 2.37546 2.82799 2.65784 2.69527 2.79582 2.81022 2.49026 2.51384 1.90753 1.90604 2.94620 2.91528 2.06917 2.91713 2.89635 2.07143 2.89732 2.06686 2.07599 2.55787 2.89744 2.87852 2.08051 2.89971 2.90062 2.06088 2.88880 2.07047 2.06065 2.07061 2.06895 2.06517 2.06214 2.06556 2.06939 2.06610 2.83256 2.06380 2.05908 2.06743 1.78990 1.88623 1.62323 1.92995 2.20183 1.95029 2.16211 2.17069 2.14774 2.09315 2.04179 1.54782 1.82471 1.94111 2.14875 1.98670 1.95271 1.49274 2.07386 1.96539 2.06533 1.92309 1.91142 1.78617 1.94621 1.97089 1.95864 1.93680 1.86701 2.28928 2.37620 1.61731 2.14456 2.17527 1.96255 1.90116 2.08025 2.30128 1.92679 1.87074 1.91641 1.94894 1.89465 1.90618 1.98003 1.88523 1.88702 1.80789 1.96681 1.93484 1.82156 1.90233 1.97128 1.93440 1.91997 1.91294 1.81562 1.91407 1.92910 1.93067 1.97557 1.89751 1.80615 1.92499 1.92389 1.92396 1.97116 1.91160 1.92920 1.92298 1.92423 1.89278 1.90200 1.89189 2.25669 1.99516 2.03116 2.11882 2.09714 2.06720 1.92730 1.93472 1.91635 1.90282 1.88575 1.89594 1.38898 -1.79917 1.07626 3.06981 -1.11857 1.20730 -2.94967 -0.88104 -0.04693 2.11656 -2.05623 -2.32631 -0.16283 1.94757 -3.06700 0.04744 -1.00208 2.11236 0.06860 -3.04319 -1.85301 1.31838 -0.18776 1.87774 -2.31362 2.96826 -1.24943 0.84239 -0.20366 1.85403 -2.31608 2.92343 -1.30206 0.81100 0.02818 -3.12117 -3.09718 0.03665 0.04504 -3.08892 -3.13181 0.01741 0.04283 -2.05198 1.96304 -1.81697 2.37141 0.10323 2.00947 -0.08533 -2.35350 0.18077 2.27786 -1.90244 1.89297 -2.29312 -0.19024 -1.92192 0.17518 2.27806 3.06648 -0.04561 -1.11394 2.05716 1.10363 -2.00846 -1.24493 2.95891 0.85650 -3.01261 1.19123 -0.91118 1.04746 -1.03189 -3.13430 2.94425 -0.15589 0.85583 -2.24431 -1.23196 1.95108 -3.03920 0.06746 0.06008 -3.11644 1.05782 -2.06587 -2.04592 1.11357 -3.11306 -1.02134 1.06611 -1.00078 1.09094 -3.10480 1.09487 -3.09659 -1.00915 1.40574 -2.81004 -0.67940 -0.63363 1.43377 -2.71877 -2.72579 -0.65838 1.47227 -1.60442 2.62472 0.49031 0.50045 -1.55359 2.59518 2.61429 0.56025 -1.57417 0.51310 -1.54532 2.59326 -1.53229 2.69248 0.54787 2.63257 0.57415 -1.57045 0.88694 2.99764 -1.19066 -2.26218 -0.15149 1.94340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000036 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.110612e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 22 23 23 23 13 16 12 15 24 21 21 9 12 14 18 19 22 22 25 26 10 11 27 12 15 28 13 29 30 14 21 20 31 17 18 32 19 33 34 35 36 37 38 39 40 41 23 42 43 44 1.7697 1.8672 1.2117 1.4307 0.9671 1.253 1.257 1.4965 1.4065 1.4263 1.4795 1.4871 1.3178 1.3303 1.0094 1.0086 1.5591 1.5427 1.095 1.5437 1.5327 1.0962 1.5332 1.0937 1.0986 1.3536 1.5333 1.5232 1.101 1.5345 1.5349 1.0906 1.5287 1.0956 1.0904 1.0957 1.0948 1.0928 1.0912 1.093 1.0951 1.0933 1.4989 1.0921 1.0896 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 15 9 9 12 18 18 19 22 22 25 6 6 6 10 10 11 9 9 9 12 12 15 9 9 9 13 13 29 2 2 6 1 1 11 6 6 13 3 3 3 10 10 20 1 1 1 17 17 18 16 16 16 19 19 33 7 7 7 16 16 35 7 7 7 17 17 37 15 15 15 39 39 40 4 4 5 7 7 8 22 22 22 42 42 43 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 24 12 14 14 19 22 22 25 26 26 10 11 27 11 27 27 12 15 28 15 28 28 13 29 30 29 30 30 6 10 10 11 14 14 13 21 21 10 20 31 20 31 31 17 18 32 18 32 32 19 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 5 14 14 8 23 23 42 43 44 43 44 44 102.5536 108.0732 93.0041 110.5781 126.1558 111.7434 123.8796 124.3714 123.0567 119.9285 116.9857 88.6836 104.5484 111.2175 123.1143 113.8293 111.8822 85.5278 118.8232 112.6086 118.3349 110.1848 109.5161 102.3401 111.5097 112.9239 112.2219 110.9704 106.972 131.166 136.1461 92.665 122.8741 124.6338 112.4457 108.9287 119.1894 131.8537 110.3972 107.1854 109.8024 111.6661 108.5557 109.2162 113.4473 108.0155 108.1186 103.5843 112.6899 110.858 104.3679 108.9952 112.9459 110.8329 110.006 109.6036 104.0273 109.668 110.5295 110.6193 113.1919 108.7194 103.4846 110.2941 110.2306 110.2349 112.9394 109.5268 110.535 110.1784 110.2502 108.4485 108.9764 108.3972 129.2989 114.3143 116.3771 121.3994 120.1571 118.4421 110.4262 110.851 109.7985 109.0233 108.0456 108.6295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 16 16 13 13 13 24 24 24 12 12 12 14 14 14 9 9 14 14 9 9 12 12 19 19 19 22 22 22 18 18 18 22 22 22 18 18 19 19 25 25 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 9 9 15 15 28 28 9 9 9 12 12 12 28 28 28 9 9 29 29 30 30 1 1 11 11 6 6 13 13 3 3 3 10 10 10 31 31 31 1 1 1 18 18 18 32 32 32 1 1 1 17 17 17 32 32 32 16 16 16 33 33 33 34 34 34 7 7 7 8 8 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 13 13 16 16 16 15 15 15 9 9 9 9 9 9 12 12 12 12 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 21 21 21 21 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 11 14 17 18 32 10 20 31 10 11 27 10 11 27 2 10 2 10 13 21 13 21 16 35 36 16 35 36 17 37 38 17 37 38 8 23 8 23 7 23 7 23 12 15 28 12 15 28 12 15 28 13 29 30 13 29 30 13 29 30 2 6 2 6 2 6 3 20 31 3 20 31 3 20 31 1 14 1 14 1 14 6 21 6 21 4 5 4 5 39 40 41 39 40 41 39 40 41 19 33 34 19 33 34 19 33 34 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 42 43 44 42 43 79.5829 -103.0852 61.6655 175.8872 -64.0891 69.1719 -169.0048 -50.4808 -2.6888 121.2697 -117.8132 -133.288 -9.3294 111.5877 -175.7263 2.7179 -57.4148 121.0294 3.9306 -174.362 -106.1698 75.5376 -10.758 107.5862 -132.561 170.0685 -71.5873 48.2655 -11.6687 106.2286 -132.7016 167.5 -74.6027 46.4671 1.6144 -178.83 -177.4555 2.1001 2.5822 -176.9809 -179.4407 0.9962 2.4538 -117.5696 112.4736 -104.105 135.8716 5.9148 115.1343 -4.8892 -134.846 10.3572 130.5119 -109.0021 108.459 -131.3862 -10.9002 -110.1177 10.037 130.5231 175.6963 -2.6131 -63.8241 117.8664 63.2333 -115.0761 -71.3295 169.5327 49.0734 -172.61 68.2522 -52.2071 60.0146 -59.1232 -179.5825 168.6932 -8.9317 49.0354 -128.5895 -70.5863 111.7888 -174.1331 3.8656 3.4425 -178.5588 60.6084 -118.3658 -117.2231 63.8028 -178.365 -58.5185 61.0835 -57.3403 62.5063 -177.8918 62.7318 -177.4216 -57.8197 80.5427 -161.0036 -38.9267 -36.3046 82.1491 -155.774 -156.1761 -37.7224 84.3546 -91.9262 150.3856 28.0927 28.6741 -89.0142 148.6929 149.7882 32.1 -90.193 29.3982 -88.5404 148.5828 -87.794 154.2674 31.3906 150.835 32.8965 -89.9803 50.8182 171.7519 -68.2201 -129.6132 -8.6794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 44 44 44 1.00e+00 60 F 0.000000 5.753268 0.000000 7.087073 4.711350 0.000000 4.225587 4.072605 7.226449 0.000000 3.588349 3.916319 7.560879 2.268305 0.000000 3.976515 2.385354 4.295075 2.998718 3.452572 0.000000 3.389743 7.526448 9.775924 6.155830 4.449624 6.592700 0.000000 5.050704 9.801897 11.789916 8.006363 6.535140 8.693860 2.309290 0.000000 4.104309 3.315715 3.199367 4.329619 4.675685 1.496506 7.001444 9.006619 0.000000 5.264606 2.559056 2.434004 5.099216 5.167115 2.136118 7.732700 9.876243 1.559060 0.000000 2.903115 4.300218 4.202349 4.635789 4.546360 2.404019 5.852538 7.731475 1.542699 2.727364 0.000000 5.014076 1.211693 3.859741 3.899013 3.958089 1.406468 7.223581 9.444260 2.106726 1.543681 3.195697 0.000000 1.769705 4.188839 5.481899 3.477008 3.201802 2.262502 4.726799 6.669523 2.396161 3.549211 1.533195 3.317020 0.000000 2.772503 3.209680 5.505238 2.345810 2.375627 1.426274 5.283677 7.344541 2.402961 3.303909 2.401573 2.525753 1.353568 0.000000 6.679524 3.378736 1.430662 6.162193 6.530876 3.320388 9.260154 11.385335 2.661546 1.532684 3.978443 2.641584 4.952189 4.655797 0.000000 1.867169 6.051037 7.524666 5.421448 4.014789 4.854169 2.376086 4.290739 4.914571 5.668892 3.630099 5.485616 2.838062 3.762047 7.162146 0.000000 2.849729 5.400137 7.726583 5.147837 3.251502 4.784902 2.368238 4.637424 5.179401 5.613962 4.231125 5.132182 3.294030 3.719578 7.140426 1.534459 0.000000 2.759550 7.488893 9.008803 6.406840 4.941243 6.288532 1.479485 2.837313 6.384078 7.200250 5.043349 6.978564 4.192674 5.086165 8.688381 1.534939 2.411848 0.000000 3.369277 6.304457 9.079716 5.242194 3.247774 5.704137 1.487103 3.702083 6.326010 6.869748 5.422133 6.168743 4.211727 4.450379 8.398142 2.419836 1.528686 2.455696 0.000000 7.774120 3.462102 2.377993 6.983385 7.137172 4.322693 10.015149 12.224729 3.971938 2.528495 5.212009 3.228133 6.058319 5.624175 1.523245 8.020927 7.757623 9.553113 9.017322 0.000000 3.398046 3.572327 6.829785 1.252966 1.257039 2.553074 5.170483 7.185529 3.844131 4.539244 3.914247 3.368247 2.636767 1.533260 5.810429 4.321990 3.934754 5.392556 4.168000 6.589716 0.000000 4.467004 8.703470 11.074664 7.000018 5.362766 7.779964 1.317790 1.330267 8.245665 9.018854 7.096283 8.450120 5.920445 6.423991 10.545729 3.648593 3.639421 2.469638 2.482086 11.302976 6.132559 0.000000 5.465741 9.014595 11.918389 7.152652 5.447777 8.348310 2.442948 2.432228 9.032526 9.717300 8.051027 8.942221 6.747235 6.985533 11.241422 4.773162 4.365736 3.841327 2.911536 11.895151 6.379960 1.498927 0.000000 6.721619 5.069244 0.967139 7.029901 7.527516 4.178462 9.614644 11.537924 2.921994 2.664489 3.839696 4.067126 5.179444 5.316677 1.959759 7.338268 7.709309 8.781220 9.023644 3.216460 6.699711 10.890266 11.790529 0.000000 4.850337 9.893875 11.474288 8.242415 6.860789 8.648648 2.582910 1.009424 8.794325 9.706564 7.425441 9.429216 6.513435 7.350592 11.187595 4.064313 4.703537 2.537613 4.067279 12.084706 7.395095 2.062392 3.378281 11.183050 0.000000 5.972443 10.685535 12.782380 8.721479 7.284588 9.602100 3.216578 1.008633 9.963219 10.845896 8.705656 10.365471 7.606029 8.229804 12.357436 5.290856 5.568134 3.845770 4.511036 13.191400 7.966105 2.031207 2.585838 12.522924 1.720545 0.000000 4.672201 4.045283 3.098339 4.658533 5.429409 2.150470 7.797879 9.694248 1.094958 2.238076 2.199539 2.866978 3.084469 3.091837 2.763286 5.727666 6.136370 7.129098 7.210938 4.237850 4.436640 9.000811 9.811505 2.559568 9.445024 10.633635 0.000000 5.296917 2.966661 2.688642 5.739925 5.388837 2.864784 7.456859 9.603344 2.224005 1.096156 2.839577 2.179962 3.737991 3.729317 2.161758 5.343279 5.242466 6.865333 6.620297 2.761892 4.980706 8.767867 9.517949 3.063663 9.399202 10.589691 3.053993 0.000000 3.116764 5.294484 4.465307 5.229521 5.372426 3.229456 6.267013 7.919925 2.193969 3.508878 1.093735 4.141628 2.194388 3.199980 4.513277 4.058075 4.952899 5.297988 6.063896 5.874370 4.656061 7.445039 8.507628 3.894778 7.509413 8.877743 2.358535 3.674358 0.000000 3.253043 4.503498 4.206727 5.424687 4.926260 3.095566 5.726173 7.628350 2.215177 2.845994 1.098567 3.502119 2.182458 3.088536 4.121195 3.385942 3.941946 4.823116 5.314203 5.171771 4.534653 7.012912 8.026379 4.001896 7.275275 8.628722 3.008369 2.523086 1.761980 0.000000 6.900305 3.545919 2.079933 5.858240 6.602288 3.284717 9.653599 11.753469 2.833503 2.152951 4.318297 2.835372 5.150744 4.695470 1.100959 7.630524 7.638005 9.137990 8.783628 2.153212 5.732650 10.903284 11.548058 2.265330 11.587493 12.702916 2.606700 3.061458 4.758152 4.709446 0.000000 2.437658 6.151778 6.994810 6.078551 4.787245 4.966810 3.291484 5.005456 4.720064 5.380948 3.339921 5.486125 3.034240 4.120383 6.808461 1.090572 2.198852 2.176563 3.373610 7.665810 4.972844 4.520984 5.720498 6.820100 4.613430 6.013562 5.532819 4.914342 3.697449 2.824831 7.385391 0.000000 3.781758 5.771979 7.930945 6.109471 4.133158 5.453762 2.855969 4.948044 5.719386 5.931097 4.781046 5.577843 4.112066 4.566052 7.414955 2.156256 1.095643 2.818999 2.174545 7.886750 4.869830 4.026667 4.742307 8.006512 4.970849 5.858897 6.731598 5.372244 5.521887 4.256014 8.039548 2.404345 0.000000 2.927466 4.330290 7.016497 4.356829 2.468908 3.873722 3.284014 5.587485 4.444253 4.772172 3.766267 4.128685 2.794762 2.901342 6.292816 2.201889 1.090449 3.368952 2.160220 6.863641 3.107382 4.517533 5.064210 7.049719 5.694113 6.495903 5.437385 4.494435 4.644737 3.590152 6.745687 2.736348 1.786396 0.000000 3.689459 8.089133 9.370582 7.396705 5.820426 7.027492 2.116768 2.985091 6.994467 7.686454 5.610933 7.591710 4.975886 5.925306 9.148770 2.177430 2.903046 1.095720 3.096745 9.943270 6.326697 2.866995 4.253770 9.187901 2.518888 3.944926 7.775626 7.212364 5.848441 5.197594 9.699603 2.377303 2.897909 3.944935 0.000000 2.735425 8.084381 9.337895 6.585563 5.428731 6.613590 2.126886 2.725565 6.638457 7.639509 5.240472 7.472538 4.401762 5.384729 9.086655 2.208693 3.348885 1.094840 3.271710 10.079453 5.711017 2.739444 4.171547 9.001765 2.225038 3.671364 7.248103 7.402482 5.288250 5.167630 9.456818 2.757075 3.876210 4.184654 1.780249 0.000000 3.215594 6.003043 9.047173 4.357188 2.477613 5.310089 2.129113 4.140318 6.119529 6.760977 5.364289 5.895257 3.974124 3.981308 8.264162 2.900989 2.164905 3.091099 1.092843 8.933801 3.402811 2.907636 3.074465 8.950770 4.581578 4.870516 6.929770 6.684516 6.004112 5.470734 8.518523 3.939313 3.043833 2.352468 3.937440 3.659964 0.000000 4.445911 6.678921 9.741132 5.903562 3.749593 6.428631 2.127108 4.008649 7.122880 7.492553 6.312005 6.716000 5.152422 5.256614 9.002759 3.349667 2.197278 3.265839 1.091237 9.470639 4.840298 2.738822 2.737511 9.770755 4.516534 4.684792 8.060497 7.176389 7.025243 6.119525 9.430028 4.180263 2.407146 2.733923 3.658121 4.148237 1.783905 0.000000 7.776821 2.766125 3.337476 6.502951 6.635337 4.145325 9.846888 12.106925 4.185438 2.759785 5.471557 2.891356 6.059717 5.409883 2.164047 8.023520 7.583123 9.544413 8.733802 1.093045 6.152758 11.101525 11.564170 4.075513 12.057331 13.045986 4.551447 3.084325 6.253935 5.499369 2.510365 7.799849 7.745327 6.612554 9.989735 10.117596 8.580841 9.115020 0.000000 7.848814 3.830702 2.618558 7.518397 7.362857 4.774488 9.864871 12.064752 4.314494 2.796238 5.312737 3.629897 6.222119 5.939003 2.161073 7.850053 7.554921 9.359383 8.892805 1.095072 6.960067 11.165657 11.797763 3.542878 11.895656 13.041751 4.745547 2.580270 6.007737 5.042828 3.065132 7.396885 7.536123 6.736953 9.635677 9.954690 8.940667 9.288047 1.775244 0.000000 8.739205 4.406830 2.639546 7.808323 8.133087 5.211682 11.081898 13.277602 4.798384 3.477067 6.092195 4.201179 7.007699 6.569086 2.160675 9.057461 8.839173 10.590533 10.097010 1.093331 7.522030 12.370299 12.969050 3.470295 13.119020 14.246705 4.868286 3.770952 6.647712 6.095111 2.474455 8.676560 8.971594 7.946250 10.979677 11.082825 9.991052 10.559352 1.779702 1.774903 0.000000 5.190524 8.432967 11.572672 6.293854 4.699002 7.779406 2.708227 3.203220 8.598961 9.303910 7.749478 8.406889 6.345498 6.410081 10.804792 4.795753 4.292795 4.133204 2.773496 11.463771 5.624242 2.140590 1.092115 11.439451 4.086668 3.424194 9.343282 9.212213 8.245273 7.847429 11.026756 5.830639 4.854542 4.786839 4.761468 4.432466 2.545211 2.703017 11.070821 11.455074 12.521569 0.000000 6.294133 10.059241 12.927188 7.979572 6.409037 9.325292 3.335856 2.530275 10.001240 10.746357 8.986594 9.974083 7.675430 7.939138 12.268293 5.693615 5.415773 4.609477 3.982413 12.955398 7.296134 2.144001 1.089621 12.764507 3.539501 2.242636 10.738297 10.565520 9.374192 8.990281 12.549220 6.620991 5.778179 6.133870 4.955498 4.762365 4.086615 3.814050 12.627334 12.870565 14.025251 1.776443 0.000000 5.986437 8.980821 12.033632 7.551382 5.632269 8.582478 2.809994 3.093501 9.284895 9.807034 8.352327 9.014008 7.107865 7.289509 11.328417 5.031243 4.355650 4.213354 2.969920 11.855215 6.690158 2.134150 1.094035 11.990879 3.973357 3.259047 10.143235 9.522622 8.906532 8.218112 11.704134 5.901727 4.514080 5.048480 4.447237 4.763398 3.337564 2.403563 11.490253 11.686707 12.941251 1.769144 1.773640 0.000000 0.5317236 0.1107534 0.1033606 1 -1447.59966168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. CalDSu exits because no D1Ps are significant. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.28D-14 1.00D-09 XBig12= 1.97D+02 4.40D+00. AX will form 2 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. 135 vectors produced by pass 1 Test12= 3.28D-14 1.00D-09 XBig12= 2.95D+01 8.21D-01. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. 132 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 2.80D-01 8.46D-02. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. 132 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 1.31D-03 3.66D-03. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. 132 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 2.87D-06 1.34D-04. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. 92 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 3.63D-09 4.67D-06. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. 20 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 3.23D-12 1.22D-07. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. 3 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 2.90D-15 4.49D-09. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 7.33D-15 Solved reduced A of dimension 781 with 135 vectors. CalDSu: requested number of processors reduced to: 62 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 267.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT82238.300S 2021-10-17T07:05:55.000 -14.41468 -14.40427 -14.36268 -10.33028 -10.30059 -10.26137 -10.25229 -10.24536 -10.23518 -10.23514 -10.23081 -10.22591 -10.21873 -10.20888 -10.20400 -10.19717 -10.19518 -10.17600 -7.94007 -5.90533 -5.90163 -5.89486 -1.05427 -1.03258 -1.02093 -1.00511 -0.97420 -0.95101 -0.91735 -0.84252 -0.81761 -0.78650 -0.77716 -0.76044 -0.74849 -0.72094 -0.67927 -0.66898 -0.62313 -0.60938 -0.60431 -0.59688 -0.58375 -0.56963 -0.55282 -0.54361 -0.52438 -0.52218 -0.48673 -0.48033 -0.47817 -0.47040 -0.46311 -0.45499 -0.43796 -0.43446 -0.42843 -0.42586 -0.42227 -0.41589 -0.40842 -0.40235 -0.40052 -0.39592 -0.38980 -0.38488 -0.38341 -0.37861 -0.37404 -0.37091 -0.36655 -0.35828 -0.35499 -0.34784 -0.32904 -0.32120 -0.30078 -0.28397 -0.28235 -0.26723 -0.24072 -0.22729 -0.22569 -0.21888 -0.20346 -0.02856 -0.02038 0.00744 0.04210 0.05949 0.07152 0.07517 0.08186 0.08901 0.09228 0.10075 0.11027 0.11333 0.11658 0.11900 0.12960 0.13432 0.13893 0.14364 0.15418 0.15688 0.16407 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1.20452 1.22838 1.24917 1.25643 1.26895 1.27814 1.28485 1.30364 1.32145 1.32948 1.33338 1.35398 1.37002 1.40191 1.40774 1.40953 1.46242 1.48500 1.49930 1.50308 1.51852 1.53649 1.54123 1.55363 1.56826 1.58549 1.59436 1.61376 1.63190 1.64153 1.65300 1.65570 1.66844 1.68616 1.69562 1.70428 1.71592 1.72438 1.73152 1.73982 1.74289 1.74699 1.76035 1.77048 1.78290 1.79973 1.81140 1.81719 1.83032 1.83572 1.84217 1.85413 1.86050 1.86577 1.86745 1.87362 1.87836 1.89065 1.89441 1.90539 1.93090 1.93584 1.93884 1.94408 1.95613 1.96450 1.97156 1.99219 2.00208 2.00724 2.01035 2.01825 2.02849 2.03163 2.03444 2.04001 2.04559 2.04941 2.05666 2.06533 2.07041 2.08196 2.09228 2.10117 2.10953 2.11488 2.12296 2.13132 2.13503 2.14194 2.16449 2.16722 2.17871 2.19861 2.20593 2.22393 2.25637 2.26304 2.26908 2.27483 2.27975 2.29853 2.31623 2.32286 2.33568 2.36452 2.36932 2.38314 2.39819 2.40103 2.41291 2.41861 2.42339 2.44036 2.45412 2.46092 2.46852 2.48911 2.49281 2.51325 2.51831 2.52507 2.52975 2.54892 2.55445 2.56263 2.58046 2.58968 2.60661 2.62493 2.63037 2.65184 2.65928 2.66254 2.67419 2.67819 2.68872 2.69400 2.70328 2.70986 2.72163 2.73075 2.73746 2.75456 2.76240 2.76679 2.77616 2.77871 2.78314 2.79982 2.81213 2.81400 2.83117 2.83746 2.85889 2.86213 2.87198 2.89371 2.90314 2.92789 2.94765 2.95845 2.96626 2.96966 2.98931 3.00462 3.01222 3.06275 3.07128 3.08156 3.13869 3.17031 3.19214 3.20659 3.20865 3.25508 3.26637 3.27927 3.31354 3.32529 3.34253 3.34556 3.36303 3.40023 3.42964 3.43616 3.45055 3.46186 3.47399 3.48011 3.49854 3.50848 3.51801 3.61711 3.92724 3.95929 3.97666 4.00097 4.05288 4.14661 4.16788 4.23498 4.26620 4.28060 4.31379 4.37160 4.40756 4.42267 4.49321 4.52457 4.53913 4.62954 4.68679 4.69204 4.71895 4.74396 4.91008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.052630 -0.508881 -0.571157 -0.625735 -0.608367 -0.496830 -0.446726 -0.595210 0.052687 -0.187269 -0.206587 0.569299 -0.213331 0.240173 0.164832 -0.251946 -0.214148 -0.067647 -0.040929 -0.325200 0.468880 0.597929 -0.388495 0.327793 0.330656 0.336876 0.123093 0.141135 0.128602 0.126924 0.098060 0.164425 0.131603 0.153192 0.173795 0.163556 0.171934 0.148514 0.122246 0.114526 0.114412 0.181661 0.161633 0.187393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N N N C C C C C C C C C C C C C C C 0.052630 -0.508881 -0.243364 -0.625735 -0.608367 -0.496830 -0.446726 0.072322 0.175780 -0.046134 0.048939 0.569299 -0.213331 0.240173 0.262892 -0.087521 0.070648 0.269704 0.279519 0.025984 0.468880 0.597929 0.142191 -0.00001 323.655 -9.398 243.808 -15.999 22.559 233.808 325.211 -20.918 290.750 -14.998 23.468 283.157 -9.9595 -2.1557 -0.0015 0.0010 0.0017 6.6168 19.7248 24.0093 39.9076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3030 23.7382 39.8905 42.8350 51.0377 65.6205 72.7906 85.4926 98.0415 119.8853 121.7929 135.4207 151.6000 160.7823 190.1125 209.0172 224.9773 239.8174 248.8760 256.9575 282.7258 289.1952 301.1791 339.9039 356.8592 394.2984 397.6853 410.9346 422.8262 430.0696 472.4376 486.4912 514.6847 516.4854 523.1979 599.1047 601.1571 619.8987 637.3139 671.4530 712.5732 722.7426 753.7314 781.4536 790.7866 795.6444 874.2379 876.9132 889.4417 901.1076 931.5024 946.6257 959.0258 964.7543 983.5785 1009.6439 1012.3196 1037.1892 1040.5099 1058.6630 1067.3272 1073.9063 1075.9030 1081.0810 1089.4377 1118.1137 1142.5630 1153.8673 1161.7487 1191.9964 1195.9271 1205.9653 1207.3192 1230.3302 1249.5325 1250.1954 1259.6821 1270.0247 1282.8167 1290.7579 1305.4450 1312.4841 1341.9477 1370.3039 1375.8108 1389.5930 1392.0595 1396.7612 1405.2697 1422.6094 1434.3343 1462.0303 1478.6129 1490.2039 1492.2027 1496.3832 1504.9878 1509.7047 1515.8948 1527.4425 1622.9391 1656.4290 1701.9476 1712.8014 1825.8923 2996.9004 3027.9324 3051.8181 3054.4043 3064.4231 3066.0662 3074.5930 3076.7522 3086.9761 3096.8926 3104.0826 3125.2144 3129.3385 3142.1065 3144.0813 3147.5748 3154.3915 3177.0949 3610.3481 3729.0850 3804.9995 5.1681 4.7095 6.2433 3.9869 11.4510 4.0331 5.8727 3.9968 5.7766 1.1590 3.2341 6.7367 5.7528 4.1462 3.4862 3.2440 3.4678 1.3668 3.9302 3.0916 2.4443 1.3161 3.0056 4.0175 3.6081 3.7337 3.9237 1.2651 4.6506 3.9184 3.0525 5.0150 3.1599 1.2687 5.2686 3.4718 3.1771 4.5232 2.2395 5.7648 7.2215 2.8603 9.9666 8.7015 4.4018 4.2665 1.8885 2.9764 3.0922 3.0819 2.5777 2.4824 3.1644 1.8445 2.3750 2.2669 2.0853 2.8400 1.4181 4.2938 1.6028 1.9627 2.1916 1.7680 1.7703 2.8261 1.6600 2.9291 4.1295 1.7004 1.6826 1.4251 1.2482 1.4716 1.6447 1.3757 2.5108 1.4596 1.2813 1.3385 1.3698 1.6922 1.3175 1.4307 1.5039 6.6713 1.5177 1.5238 1.2153 1.1915 1.4829 1.3083 1.0794 1.0901 1.0453 1.1021 1.0542 1.1049 1.1184 2.0291 9.5335 1.6953 2.9678 11.0729 12.8725 1.0841 1.0696 1.0361 1.0583 1.0679 1.0878 1.0379 1.0846 1.0585 1.0950 1.1082 1.1022 1.0881 1.1033 1.1045 1.1035 1.1016 1.1045 1.0479 1.1055 1.0666 0.0011 0.0016 0.0059 0.0043 0.0176 0.0102 0.0183 0.0172 0.0327 0.0098 0.0283 0.0728 0.0779 0.0632 0.0742 0.0835 0.1034 0.0463 0.1434 0.1203 0.1151 0.0649 0.1606 0.2735 0.2707 0.3420 0.3656 0.1259 0.4899 0.4270 0.4014 0.6993 0.4932 0.1994 0.8497 0.7342 0.6765 1.0241 0.5359 1.5313 2.1604 0.8803 3.3360 3.1308 1.6218 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