Gaussian 16 GINC-C313-094 MDIXON21 Title Card Required ES64L-G16RevC.01 31-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 318.2398999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;31;32;33;34;36;38;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;35;37;39;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.981,.1392,-1.6508;.3826,.4257,-1.2441;1.1636,1.0413,-2.1857;-.1605,.1618,-3.9008;.8473,1.0911,-3.4674;-1.2381,.2183,-2.9832;-1.9277,-.0796,-.9272;2.2831,1.685,-1.9638;.9154,.1971,.1554;-.6737,.6768,-5.2205;.1487,.7367,-5.931;-1.4289,-.0064,-5.6044;-1.1113,1.6639,-5.0843;.4216,-1.2356,-3.9922;-.367,-1.9227,-4.2926;1.207,-1.2464,-4.7454;.8341,-1.5636,-3.0398;2.8575,1.3124,1.6789;3.0517,-.1227,1.1519;2.846,-.8443,1.9394;.0401,-.6347,.8941;.2499,-.85,2.3237;2.2079,-.349,.0346;1.2919,1.8941,.9775;-.9253,-.4217,.6741;2.8142,1.3222,2.7649;4.0715,-.2722,.7964;3.6574,1.9713,1.3524;.6704,.0465,2.7965;.947,-1.6739,2.4809;-1.0633,-1.1769,2.9862;-2.004,-.1679,3.189;-1.3692,-2.4751,3.3788;-3.2276,-.4519,3.777;-1.7682,.8471,2.8863;-2.5943,-2.7636,3.9695;-.6435,-3.2645,3.2224;-3.5248,-1.7531,4.1694;-3.948,.3404,3.9345;-2.8207,-3.778,4.272;-4.4783,-1.9762,4.6303;2.3314,1.9042,-1.0083; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-69107.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=3/3(-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 Title Card Required 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 1 1 1 2 2 3 3 4 4 4 4 8 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 42 21 23 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.4515 1.3593 1.2114 1.3696 1.5148 1.3211 1.3103 1.4377 1.4165 1.5067 1.5165 0.9815 1.4155 1.4083 1.9229 1.0885 1.0883 1.0883 1.0882 1.0882 1.0885 1.5411 1.8115 1.0869 1.0865 1.0878 1.4183 1.0903 1.4608 1.0128 1.0973 1.0906 1.5068 1.3943 1.3903 1.387 1.0851 1.3903 1.0836 1.3912 1.0824 1.3881 1.0825 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 21 21 23 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 30 9 9 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 21 23 24 23 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 30 31 30 31 31 19 18 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 116.1553 127.0425 116.6295 115.5807 124.0234 120.1618 123.1928 126.2738 110.5072 108.1862 106.3703 110.1633 107.1374 111.5826 113.1369 115.8451 119.2672 108.4526 110.6889 107.5816 109.3095 112.6087 114.6169 101.49 109.4608 109.313 109.7151 109.1819 109.6121 109.5428 108.682 109.1412 111.7409 109.0098 109.0114 109.2139 105.9928 110.797 111.6664 110.4564 108.9729 108.9198 110.2692 110.0623 110.9202 110.6088 108.7774 106.1226 120.5634 110.6391 112.3616 110.8722 110.1291 109.7009 108.0741 108.7718 109.2515 114.6145 92.9443 119.66 121.2327 119.0958 120.573 119.3262 120.1001 120.5016 119.4838 120.0145 119.9707 119.9296 120.099 120.0527 119.8327 120.1145 119.8058 120.0749 120.1193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 2 5 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 24 24 2 21 24 2 21 23 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 8 8 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 23 23 23 24 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 24 21 23 24 4 4 42 42 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 22 25 19 19 19 18 18 18 20 23 27 20 23 27 20 23 27 9 9 9 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 14.8336 -170.7365 -160.1991 14.2307 18.9137 -165.5205 -15.9575 162.0011 169.3814 -12.66 15.1771 138.5945 -111.9888 -170.6347 -47.2172 62.1995 -16.6205 165.1365 -17.7866 160.3895 47.199 162.0188 -75.0157 -49.0661 -163.3807 72.2749 59.2674 178.8111 -61.049 174.7977 -65.6586 54.4812 -61.8105 57.7331 177.873 178.3184 -62.9093 57.984 58.1325 176.9048 -62.202 -62.7732 55.999 176.8923 -171.7407 -37.7481 67.793 -158.2144 -47.5578 86.4348 155.2685 -82.4953 40.5363 -137.3476 97.7403 -23.9047 -105.0726 17.2258 134.3615 14.7794 137.0778 -105.7865 136.3867 -101.3149 15.8208 4.1324 -115.9419 124.4417 -40.5438 81.5536 -160.6273 33.1853 -86.3786 153.3406 -100.0957 140.3404 20.0596 -73.8156 104.9394 47.6104 -133.6347 165.3714 -15.8736 178.9372 -1.3707 0.1555 179.8477 -178.9648 1.1156 -0.2029 179.8775 -0.0288 179.6616 -179.7186 -0.0281 0.124 -179.9323 -179.9569 -0.0131 -0.0524 179.8788 -179.7423 0.1889 0.0052 -179.9259 -179.9383 0.1305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 42 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00037 0.00109 0.00189 0.00303 0.00476 0.00569 0.00699 0.00938 0.01104 0.01453 0.01582 0.01756 0.01809 0.01853 0.01972 0.02073 0.02292 0.02427 0.02559 0.02701 0.02890 0.02980 0.03942 0.04235 0.04247 0.04281 0.04357 0.04426 0.04462 0.04555 0.04694 0.05132 0.05334 0.05531 0.05956 0.06398 0.07914 0.08098 0.08519 0.08961 0.09457 0.09909 0.10210 0.10598 0.10629 0.11182 0.11236 0.11597 0.11841 0.12187 0.12264 0.12468 0.12625 0.12846 0.13155 0.14152 0.14528 0.14745 0.15268 0.15734 0.16916 0.17340 0.18632 0.18987 0.19168 0.19320 0.19515 0.19754 0.20340 0.21107 0.21304 0.22099 0.22745 0.23596 0.26211 0.26289 0.27216 0.27498 0.28556 0.29032 0.29218 0.30165 0.30678 0.31807 0.32169 0.32405 0.33404 0.33967 0.34303 0.34675 0.34967 0.34998 0.35149 0.35180 0.35223 0.35511 0.35554 0.35779 0.36198 0.36324 0.36395 0.36429 0.36631 0.36799 0.37135 0.39140 0.42263 0.42492 0.42673 0.44511 0.47049 0.47340 0.47822 0.48125 0.51899 0.55544 0.61190 0.72897 0.84685 -3.33904236e-07 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 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 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 2.74219 2.56835 2.29033 2.59010 2.86260 2.49550 2.47456 2.71668 2.67680 2.84695 2.86600 1.85791 2.66966 2.66490 3.64241 2.05669 2.05643 2.05666 2.05719 2.05710 2.05701 2.90764 3.42646 2.05562 2.05487 2.05869 2.67700 2.05505 2.75801 1.91260 2.07282 2.06183 2.84991 2.63534 2.62594 2.62017 2.05071 2.62796 2.04763 2.62863 2.04546 2.62180 2.04550 2.04521 2.02826 2.21771 2.03438 2.01713 2.16763 2.09472 2.15089 2.20345 1.92834 1.88815 1.85602 1.92329 1.87033 1.94613 1.97550 2.02342 2.08029 1.89142 1.93639 1.87323 1.91260 1.97070 1.99490 1.76595 1.91173 1.90660 1.91488 1.90584 1.91317 1.91155 1.89669 1.90569 1.94958 1.90283 1.90247 1.90607 1.84412 1.93503 1.94991 1.92687 1.90414 1.90315 1.92787 1.91052 1.94100 1.93066 1.89650 1.85618 2.12329 1.93752 1.96690 1.92760 1.93006 1.92551 1.88008 1.89403 1.90555 1.98505 1.62093 2.08975 2.11619 2.07724 2.10485 2.08362 2.09470 2.10388 2.08580 2.09350 2.09471 2.09271 2.09575 2.09586 2.09099 2.09633 2.08982 2.09607 2.09730 0.24555 -2.98872 -2.81192 0.23700 0.34398 -2.87265 -0.27466 2.82970 2.95546 -0.22337 0.24289 2.40342 -1.97625 -2.99526 -0.83473 1.06878 -0.28510 2.88855 -0.31365 2.79470 0.81914 2.82335 -1.31257 -0.86145 -2.85623 1.25619 1.07423 -3.12221 -1.02657 3.09051 -1.10592 0.98971 -1.03991 1.04684 -3.14071 -3.14086 -1.06721 1.04280 1.04525 3.11889 -1.05428 -1.06515 1.00849 3.11851 -2.94168 -0.56368 1.23780 -2.66739 -0.76846 1.60953 2.73884 -1.40494 0.73505 -2.37232 1.72505 -0.39810 -1.74639 0.38359 2.42951 0.34147 2.47145 -1.76582 2.46822 -1.68499 0.36093 0.01608 -2.07715 2.11490 -0.78380 1.34450 -2.88237 0.46865 -1.61078 2.56253 -1.89794 2.30581 0.19595 -1.07645 2.06664 1.03755 -2.10254 3.08228 -0.05781 -3.13947 -0.00206 0.00065 3.13807 3.13749 -0.00524 -0.00261 3.13785 0.00077 3.13834 -3.13662 0.00094 0.00314 3.13990 -3.13730 -0.00055 -0.00026 -3.14123 -3.13781 0.00440 -0.00168 3.13929 -3.13843 0.00254 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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-0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00010 0.00012 0.00009 0.00011 0.00010 0.00012 0.00005 0.00006 0.00006 -0.00004 -0.00005 -0.00005 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00006 -0.00008 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 0.00020 0.00022 0.00020 0.00022 0.00019 0.00020 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 2.74219 2.56835 2.29033 2.59010 2.86259 2.49549 2.47456 2.71668 2.67680 2.84695 2.86601 1.85791 2.66966 2.66490 3.64242 2.05669 2.05643 2.05666 2.05720 2.05710 2.05702 2.90764 3.42646 2.05563 2.05488 2.05870 2.67700 2.05502 2.75800 1.91260 2.07282 2.06183 2.84991 2.63533 2.62594 2.62017 2.05070 2.62796 2.04763 2.62862 2.04547 2.62181 2.04550 2.04521 2.02827 2.21771 2.03438 2.01713 2.16764 2.09471 2.15090 2.20346 1.92833 1.88816 1.85601 1.92330 1.87033 1.94612 1.97551 2.02343 2.08028 1.89142 1.93640 1.87323 1.91260 1.97071 1.99490 1.76594 1.91173 1.90660 1.91488 1.90584 1.91317 1.91155 1.89668 1.90570 1.94958 1.90283 1.90247 1.90607 1.84412 1.93503 1.94992 1.92686 1.90414 1.90315 1.92787 1.91052 1.94102 1.93066 1.89649 1.85618 2.12330 1.93752 1.96690 1.92760 1.93007 1.92553 1.88007 1.89403 1.90554 1.98503 1.62092 2.08978 2.11617 2.07724 2.10485 2.08363 2.09470 2.10389 2.08580 2.09350 2.09472 2.09271 2.09575 2.09586 2.09099 2.09633 2.08981 2.09607 2.09730 0.24553 -2.98877 -2.81194 0.23694 0.34401 -2.87261 -0.27467 2.82969 2.95547 -0.22336 0.24291 2.40345 -1.97624 -2.99528 -0.83473 1.06876 -0.28506 2.88859 -0.31364 2.79470 0.81912 2.82333 -1.31258 -0.86146 -2.85624 1.25618 1.07421 -3.12223 -1.02659 3.09050 -1.10594 0.98970 -1.03993 1.04682 -3.14073 -3.14090 -1.06726 1.04276 1.04521 3.11885 -1.05432 -1.06520 1.00845 3.11847 -2.94158 -0.56356 1.23788 -2.66728 -0.76837 1.60965 2.73889 -1.40487 0.73511 -2.37236 1.72500 -0.39814 -1.74637 0.38360 2.42954 0.34149 2.47145 -1.76580 2.46823 -1.68499 0.36095 0.01610 -2.07712 2.11494 -0.78385 1.34444 -2.88244 0.46861 -1.61081 2.56250 -1.89800 2.30576 0.19589 -1.07625 2.06686 1.03776 -2.10232 3.08247 -0.05761 -3.13948 -0.00205 0.00063 3.13806 3.13748 -0.00524 -0.00260 3.13785 0.00079 3.13836 -3.13661 0.00096 0.00316 3.13990 -3.13729 -0.00055 -0.00025 -3.14123 -3.13781 0.00440 -0.00171 3.13927 -3.13844 0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001017 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.469856e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 8 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 42 21 23 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.4511 1.3591 1.212 1.3706 1.5148 1.3206 1.3095 1.4376 1.4165 1.5065 1.5166 0.9832 1.4127 1.4102 1.9275 1.0884 1.0882 1.0883 1.0886 1.0886 1.0885 1.5387 1.8132 1.0878 1.0874 1.0894 1.4166 1.0875 1.4595 1.0121 1.0969 1.0911 1.5081 1.3946 1.3896 1.3865 1.0852 1.3907 1.0836 1.391 1.0824 1.3874 1.0824 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 21 21 23 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 30 9 9 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 21 23 24 23 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 30 31 30 31 31 19 18 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 116.211 127.0654 116.5613 115.573 124.1962 120.0187 123.2372 126.2486 110.4856 108.1833 106.342 110.1965 107.1618 111.5052 113.188 115.9337 119.1916 108.3704 110.9472 107.3279 109.5841 112.9131 114.2994 101.1813 109.534 109.2402 109.7145 109.1968 109.6164 109.5237 108.6722 109.188 111.7026 109.0242 109.0033 109.2099 105.6603 110.8691 111.7216 110.4014 109.0991 109.0427 110.4586 109.465 111.2112 110.6186 108.6617 106.351 121.6554 111.0116 112.6948 110.4435 110.5844 110.3238 107.7209 108.52 109.1798 113.7352 92.8723 119.7341 121.2487 119.0171 120.5992 119.3827 120.0177 120.5436 119.5076 119.9488 120.0183 119.9036 120.0777 120.0838 119.805 120.1106 119.7378 120.0958 120.1664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 2 5 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 24 24 2 21 24 2 21 23 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 8 8 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 23 23 23 24 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 24 21 23 24 4 4 42 42 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 22 25 19 19 19 18 18 18 20 23 27 20 23 27 20 23 27 9 9 9 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 14.0692 -171.2409 -161.1109 13.579 19.7083 -164.5905 -15.7366 162.13 169.3352 -12.7982 13.9167 137.7061 -113.231 -171.6159 -47.8265 61.2363 -16.335 165.5016 -17.9708 160.1245 46.9335 161.766 -75.2045 -49.3575 -163.6501 71.9745 61.5486 -178.8895 -58.8184 177.0734 -63.3647 56.7064 -59.5822 59.9797 -179.9491 -179.9578 -61.1469 59.7482 59.8884 178.6993 -60.4056 -61.0289 57.7821 178.6772 -168.5458 -32.2966 70.9206 -152.8302 -44.0298 92.2194 156.924 -80.497 42.1153 -135.9238 98.8381 -22.8094 -100.0607 21.9778 139.2006 19.565 141.6034 -101.1738 141.4187 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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 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 0 318.2398999999999 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2.469047 3.385050 4.940438 2.148420 0.000000 7.538477 7.807398 9.161479 9.758433 10.074189 8.689730 6.605464 9.856986 6.943563 11.004787 11.863190 10.998660 11.203004 9.650823 9.606116 10.614616 8.868718 8.036182 7.644606 6.806422 5.559617 4.669630 7.595070 7.668134 5.393407 7.704932 8.530935 9.122704 5.303433 4.653638 3.391913 3.855278 2.145229 3.385865 4.940457 1.082434 2.469622 2.145536 4.282041 0.000000 7.451946 7.951558 9.287056 9.789104 10.108799 8.521494 6.347120 10.044172 7.315857 10.848720 11.820201 10.828277 10.823125 10.037141 9.983237 11.079128 9.438328 8.538527 8.507251 7.880079 6.042238 5.382582 8.322870 7.713851 5.553748 8.235870 9.529381 9.582707 5.818602 5.842031 3.874578 3.386667 3.388758 2.148501 4.283625 2.145998 4.282842 1.082281 2.476197 2.474286 0.000000 3.806556 2.456438 1.868915 4.196645 2.984035 4.410227 4.701825 0.983162 2.501345 5.314446 5.531418 6.231020 5.314947 4.740688 5.736077 4.998723 4.314391 2.769615 3.077763 4.070887 3.904940 4.798085 2.496479 2.217109 4.339946 3.810469 3.414463 2.640252 4.508244 5.269436 6.027522 6.188079 7.260155 7.509387 5.451498 8.419363 7.447003 8.530328 7.870205 9.366503 9.543587 0.000000 0.3879333 0.1607044 0.1286413 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.70D-01 1.02D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 5.77D-02 4.81D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 2.04D-03 3.40D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 2.93D-05 4.06D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 3.28D-07 4.63D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 2.43D-09 4.06D-06. 110 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.31D-11 1.94D-07. 29 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 5.50D-14 1.13D-08. 8 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 4.64D-15 6.09D-09. 7 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 7.81D-15 6.12D-09. 7 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.82D-14 1.47D-08. 5 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 9.10D-15 9.14D-09. 4 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 4.24D-15 3.47D-09. 4 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 6.48D-15 5.38D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 4.84D-15 4.10D-09. 2 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 2.94D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 917 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 6 8 16 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 -0.000020300 0.000010694 -0.000005966 -0.000039744 -0.000063815 0.000038745 0.000030777 0.000034114 -0.000026582 0.000019031 0.000081374 -0.000003767 0.000067710 0.000137970 0.000065466 -0.000126054 -0.000065122 0.000085167 0.000042719 -0.000022918 0.000005594 -0.000113745 -0.000115551 -0.000477984 -0.000154087 -0.000103781 -0.000023244 0.000124233 0.000038222 -0.000029105 -0.000059907 -0.000132900 -0.000017205 -0.000064268 0.000107854 0.000096134 0.000106894 0.000066127 -0.000039096 0.000022314 0.000036787 0.000203771 -0.000186399 -0.000155118 -0.000143429 0.000270998 -0.000027861 -0.000124614 -0.000099311 -0.000041810 0.000045391 -0.000197625 -0.000225891 -0.000536301 0.001801625 0.000738915 -0.001067424 0.000039769 -0.000587961 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19 21 22 23 24 31 32 33 34 36 38 C C C C O O O O C C C C C N C O S C C C C C C 0.402746 -0.196594 0.407497 0.217624 -0.242955 -0.251993 -0.419710 -0.013022 0.030436 0.093141 0.094170 0.077524 0.197811 -0.072137 0.065650 -0.291488 -0.117090 0.092875 -0.050972 -0.025798 0.008873 0.000320 -0.006908 -0.00000 -19.62391 -14.74755 -10.70775 -10.69296 -10.68478 -10.68131 -10.60094 -10.57375 -10.57354 -10.56355 -10.55472 -10.54566 -10.54531 -10.54475 -10.54452 -10.54366 -10.54121 -10.54081 -8.26225 -6.18155 -6.17985 -6.17687 -1.29570 -1.24859 -1.20750 -1.19713 -1.15391 -1.03754 -0.96932 -0.93965 -0.90755 -0.89798 -0.86730 -0.84866 -0.82981 -0.81164 -0.78067 -0.77481 -0.74594 -0.70606 -0.69775 -0.68901 -0.67931 -0.66849 -0.65660 -0.63486 -0.60671 -0.59230 -0.57803 -0.57348 -0.56719 -0.55576 -0.55069 -0.54701 -0.54409 -0.53559 -0.52456 -0.51439 -0.50500 -0.50099 -0.49237 -0.48844 -0.48065 -0.47617 -0.47283 -0.46850 -0.46459 -0.45278 -0.44879 -0.44625 -0.44192 -0.42378 -0.41681 -0.40599 -0.40342 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4.51630 4.52481 4.53970 4.57240 4.59701 4.61357 4.61852 4.63434 4.65026 4.65536 4.66178 4.68521 4.69410 4.74489 4.77458 4.78199 4.80898 4.82875 4.83661 4.84618 4.85290 4.86115 4.89212 4.89864 4.93509 4.96721 5.00083 5.01762 5.06080 5.08597 5.15075 5.18224 5.18746 5.19780 5.21158 5.22121 5.26126 5.27986 5.29870 5.32209 5.33169 5.34124 5.34994 5.38105 5.40921 5.41390 5.44261 5.45229 5.48445 5.50151 5.51482 5.57234 5.58054 5.61229 5.63929 5.69724 5.70711 5.77200 5.80076 5.82176 5.85775 5.86167 5.89727 5.92525 5.94597 5.97801 6.00469 6.05414 6.05969 6.14935 6.15242 6.17348 6.20798 6.23763 6.31774 6.36077 6.38246 6.41410 6.46381 6.60398 6.63297 6.64189 6.69866 6.71013 6.74138 6.76479 6.78765 6.80311 6.81189 6.84391 6.86982 6.92766 6.96181 6.98783 7.00551 7.08679 7.13163 7.23848 7.26131 7.28501 7.31385 7.32816 7.39769 7.46792 9.18510 9.47385 9.58828 19.69492 22.10710 22.45346 22.48927 22.55092 22.58350 22.66881 22.72387 22.77429 22.80401 22.86249 22.89970 22.92842 22.93881 23.32875 23.37855 23.63221 32.79586 44.09838 44.14918 44.50091 44.54583 44.57911 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 C C C C O O O O C C H H H C H H H C C H N C O S H H H H H H C C C C H C H C H H H H 0.403121 -0.193349 0.409603 0.215212 -0.241817 -0.252005 -0.420474 -0.367908 0.029772 -0.402739 0.166026 0.167015 0.164013 -0.434186 0.177974 0.174429 0.177118 -0.290624 -0.143332 0.168848 -0.352102 -0.271559 -0.287710 -0.123340 0.265877 0.184427 0.167566 0.189129 0.195706 0.153121 0.117397 -0.248420 -0.200836 -0.161886 0.188035 -0.164109 0.165018 -0.174519 0.165851 0.164794 0.165480 0.355384 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 297.931 14.472 275.996 -23.356 -12.063 260.183 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8678 -0.2218 0.1931 4.8766 -135.1513 -140.9076 -117.2450 -0.3808 4.1927 -0.2185 -4.0500 -9.8063 13.8563 -0.3808 4.1927 -0.2185 55.2885 7.6195 -166.8089 1.1330 19.9098 54.5533 -8.6060 -30.9198 7.7787 21.1375 -2775.9611 -1472.9752 -6366.4802 -514.6308 586.2376 -532.4825 616.4392 685.0196 651.9590 -725.3318 -1514.5622 -1293.5341 222.9919 209.6732 -151.4291 0 -1450.2056179 4.096E-9 2.416E-6 -3.011076,-7.2907403,10.3018164,-0.2830944,3.1171392,-0.1624268 C01 [X(C16H19N1O5S1)] 1.9151283 -0.0872697 0.0759798 0.000000138 0.000000087 -0.000000206 -0.000000047 -0.000001337 0.000000217 0.000001010 0.000000142 -0.000000409 0.000000292 -0.000001241 -0.000000137 0.000000029 -0.000001100 -0.000000905 0.000000465 -0.000000137 0.000000220 -0.000001026 -0.000000632 0.000000446 -0.000000521 -0.000000638 -0.000002406 -0.000000760 -0.000000312 0.000001042 -0.000000117 -0.000001190 0.000000424 0.000000412 -0.000001194 -0.000000407 -0.000000347 -0.000000562 0.000000298 0.000000553 -0.000000458 -0.000000244 0.000000415 0.000000101 -0.000000860 0.000000491 0.000000255 0.000000380 -0.000000688 -0.000000230 0.000000998 -0.000000156 -0.000000156 0.000000079 0.000002081 0.000000755 -0.000000657 -0.000005522 0.000000214 0.000003221 -0.000000627 0.000000947 -0.000000477 -0.000004714 -0.000000825 -0.000006148 0.000001766 0.000002404 0.000003253 -0.000000237 -0.000002060 0.000001000 -0.000000695 0.000000450 -0.000000304 0.000002380 0.000003857 0.000000920 -0.000000873 -0.000000087 -0.000001324 0.000004804 0.000000155 -0.000002311 -0.000000326 -0.000000728 -0.000001152 -0.000000107 0.000001441 0.000000763 0.000001215 0.000000504 0.000000917 0.000001503 -0.000007583 0.000001762 -0.000001585 -0.000003181 -0.000008062 0.000001635 0.000002385 0.000000404 0.000002059 0.000003533 -0.000002336 0.000002589 0.000004214 0.000003171 -0.000006216 0.000008012 0.000009921 -0.000002168 0.000001249 0.000001973 0.000002524 -0.000007778 -0.000003015 0.000000648 0.000000096 -0.000001376 -0.000000529 -0.000000095 -0.000002233 -0.000000271 0.000001011 -0.000000353 0.000000525 -0.000000285 0.000003914 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;31;32;33;34;36;38;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;35;37;39;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9729,.052,-1.6406;.3759,.3919,-1.2272;1.1203,1.0829,-2.1475;-.1747,.216,-3.8917;.7942,1.1695,-3.4242;-1.2459,.1839,-2.9655;-1.9003,-.2576,-.9244;2.2072,1.7716,-1.9044;.9323,.1341,.158;-.7207,.7652,-5.184;.0848,.8554,-5.9102;-1.4773,.0856,-5.5712;-1.1655,1.7429,-5.0085;.4671,-1.1494,-4.047;-.2864,-1.8503,-4.4019;1.2677,-1.0869,-4.7819;.8733,-1.5127,-3.1048;2.8783,1.2684,1.6677;3.0676,-.1628,1.1355;2.8301,-.8915,1.9097;.099,-.7486,.8807;.2731,-.9657,2.3134;2.2448,-.3565,-.0012;1.2657,1.8135,1.0432;-.8712,-.6277,.6191;2.888,1.2818,2.7554;4.0904,-.3275,.8047;3.6489,1.9405,1.2978;.7286,-.0847,2.7819;.9317,-1.8164,2.4952;-1.0601,-1.222,2.9701;-2.0487,-.2391,2.9351;-1.3267,-2.4235,3.6154;-3.28,-.4547,3.5352;-1.8458,.7027,2.4356;-2.5596,-2.6424,4.2204;-.5655,-3.1941,3.6444;-3.5381,-1.6596,4.1806;-4.0381,.3171,3.5038;-2.755,-3.5834,4.7184;-4.4988,-1.8294,4.6491;2.2473,1.9569,-.9396; Gaussian 16 GINC-C313-094 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;31;32;33;34;36;38;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;35;37;39;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9729,.052,-1.6406;.3759,.3919,-1.2272;1.1203,1.0829,-2.1475;-.1747,.216,-3.8917;.7942,1.1695,-3.4242;-1.2459,.1839,-2.9655;-1.9003,-.2576,-.9244;2.2072,1.7716,-1.9044;.9323,.1341,.158;-.7207,.7652,-5.184;.0848,.8554,-5.9102;-1.4773,.0856,-5.5712;-1.1655,1.7429,-5.0085;.4671,-1.1494,-4.047;-.2864,-1.8503,-4.4019;1.2677,-1.0869,-4.7819;.8733,-1.5127,-3.1048;2.8783,1.2684,1.6677;3.0676,-.1628,1.1355;2.8301,-.8915,1.9097;.099,-.7486,.8807;.2731,-.9657,2.3134;2.2448,-.3565,-.0012;1.2657,1.8135,1.0432;-.8712,-.6277,.6191;2.888,1.2818,2.7554;4.0904,-.3275,.8047;3.6489,1.9405,1.2978;.7286,-.0847,2.7819;.9317,-1.8164,2.4952;-1.0601,-1.222,2.9701;-2.0487,-.2391,2.9351;-1.3267,-2.4235,3.6154;-3.28,-.4547,3.5352;-1.8458,.7027,2.4356;-2.5596,-2.6424,4.2204;-.5655,-3.1941,3.6444;-3.5381,-1.6597,4.1806;-4.0381,.3171,3.5038;-2.755,-3.5834,4.7184;-4.4988,-1.8294,4.6491;2.2473,1.9569,-.9396; Title Card Required 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 1 1 1 2 2 3 3 4 4 4 4 8 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 42 21 23 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.4511 1.3591 1.212 1.3706 1.5148 1.3206 1.3095 1.4376 1.4165 1.5065 1.5166 0.9832 1.4127 1.4102 1.9275 1.0884 1.0882 1.0883 1.0886 1.0886 1.0885 1.5387 1.8132 1.0878 1.0874 1.0894 1.4166 1.0875 1.4595 1.0121 1.0969 1.0911 1.5081 1.3946 1.3896 1.3865 1.0852 1.3907 1.0836 1.391 1.0824 1.3874 1.0824 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 3 2 2 2 21 21 23 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 30 9 9 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 21 23 24 23 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 30 31 30 31 31 19 18 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 116.211 127.0654 116.5613 115.573 124.1962 120.0187 123.2372 126.2486 110.4856 108.1833 106.342 110.1965 107.1618 111.5052 113.188 115.9337 119.1916 108.3704 110.9472 107.3279 109.5841 112.9131 114.2994 101.1813 109.534 109.2402 109.7145 109.1968 109.6164 109.5237 108.6722 109.188 111.7026 109.0242 109.0033 109.2099 105.6603 110.8691 111.7216 110.4014 109.0991 109.0427 110.4586 109.465 111.2112 110.6186 108.6617 106.351 121.6554 111.0116 112.6948 110.4435 110.5844 110.3238 107.7209 108.52 109.1798 113.7352 92.8723 119.7341 121.2487 119.0171 120.5992 119.3827 120.0177 120.5436 119.5076 119.9488 120.0183 119.9036 120.0777 120.0838 119.805 120.1106 119.7378 120.0958 120.1664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 2 5 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 24 24 2 21 24 2 21 23 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 8 8 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 23 23 23 24 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 24 21 23 24 4 4 42 42 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 22 25 19 19 19 18 18 18 20 23 27 20 23 27 20 23 27 9 9 9 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 14.0692 -171.2409 -161.1109 13.579 19.7083 -164.5905 -15.7366 162.13 169.3352 -12.7982 13.9167 137.7061 -113.231 -171.6159 -47.8265 61.2363 -16.335 165.5016 -17.9708 160.1245 46.9335 161.766 -75.2045 -49.3575 -163.6501 71.9745 61.5486 -178.8895 -58.8184 177.0734 -63.3647 56.7064 -59.5822 59.9797 -179.9491 -179.9578 -61.1469 59.7482 59.8884 178.6993 -60.4056 -61.0289 57.7821 178.6772 -168.5458 -32.2966 70.9206 -152.8302 -44.0298 92.2194 156.924 -80.497 42.1153 -135.9238 98.8381 -22.8094 -100.0607 21.9778 139.2006 19.565 141.6034 -101.1738 141.4187 -96.5428 20.68 0.9215 -119.0119 121.1751 -44.9085 77.034 -165.1474 26.8517 -92.2911 146.8223 -108.7437 132.1134 11.2268 -61.6763 118.4096 59.4473 -120.4668 176.6018 -3.3123 -179.8786 -0.1178 0.0374 179.7982 179.7652 -0.3 -0.1495 179.7853 0.0443 179.8134 -179.7149 0.0541 0.1802 179.9032 -179.7543 -0.0313 -0.0148 -179.9792 -179.7835 0.2522 -0.0965 179.8678 -179.8187 0.1457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00110 0.00202 0.00204 0.00310 0.00509 0.00684 0.00736 0.01089 0.01413 0.01543 0.01666 0.01763 0.01816 0.01904 0.02112 0.02231 0.02433 0.02453 0.02547 0.02689 0.02885 0.02968 0.03963 0.04240 0.04253 0.04270 0.04357 0.04457 0.04542 0.04591 0.04709 0.05214 0.05320 0.05763 0.05905 0.06418 0.07993 0.08119 0.08550 0.09073 0.09671 0.09931 0.10222 0.10596 0.10654 0.11191 0.11608 0.11718 0.12050 0.12209 0.12429 0.12489 0.12624 0.12872 0.13465 0.14153 0.14730 0.14878 0.15314 0.16856 0.17618 0.18144 0.18694 0.19109 0.19292 0.19480 0.19707 0.19887 0.20400 0.21162 0.21523 0.22098 0.23495 0.23850 0.26314 0.26415 0.27421 0.28030 0.28710 0.29181 0.29782 0.30589 0.31844 0.32120 0.32464 0.33395 0.33897 0.34176 0.34551 0.34885 0.34928 0.34960 0.35130 0.35153 0.35170 0.35478 0.35548 0.35826 0.36215 0.36398 0.36415 0.36444 0.36641 0.37279 0.37428 0.39348 0.41943 0.42280 0.42760 0.44748 0.46963 0.48065 0.48165 0.48289 0.52288 0.56673 0.61432 0.75378 0.84660 Angle between quadratic step and forces= 80.60 degrees. 1 2 3 0.00226030 0.00000332 0.00000000 0.00000197 0.00000001 0.00000001 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 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 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 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8.474808 8.105849 6.110928 6.970303 6.305124 5.199851 2.181949 1.087488 1.768507 4.014269 4.153956 2.014151 3.552427 4.974154 2.800175 0.000000 5.793263 4.414337 4.358809 6.672728 5.571447 6.724608 6.368960 3.515793 3.455792 7.904932 8.113951 8.769363 7.936436 6.945413 7.895866 7.197091 6.245912 1.087393 2.188226 3.010892 4.472915 4.568781 2.989184 2.400083 5.242878 1.771319 2.362659 0.000000 4.740459 4.052658 5.080865 6.741147 6.331882 6.082970 4.547224 5.252879 2.640864 8.141071 8.766467 8.641112 8.222954 6.916325 7.466911 7.648887 6.059096 2.773691 2.861405 2.414074 2.109870 1.096890 3.180894 2.629603 2.744398 2.555539 3.907668 3.851241 0.000000 4.921726 4.363706 5.476878 6.793199 6.631311 6.209838 4.705710 5.818661 3.044207 8.268301 8.860438 8.630655 8.565746 6.592543 7.003981 7.321305 5.608521 3.740298 3.024112 2.191337 2.107188 1.091075 3.176108 3.923809 2.860623 3.673323 3.879691 4.788671 1.766966 0.000000 4.784299 4.720632 6.021377 7.066591 7.074300 6.102651 4.099169 6.587699 3.703627 8.399609 9.191712 8.650932 8.512329 7.181768 7.439123 8.095109 6.381770 4.838339 4.639599 4.045616 2.435858 1.508108 4.527707 4.282214 2.432320 4.679996 5.658349 5.913806 2.128013 2.132137 0.000000 4.709477 4.858156 6.133798 7.093991 7.106879 5.969938 3.862369 6.751042 4.091228 8.288037 9.164627 8.531686 8.234602 7.477163 7.715823 8.442140 6.829400 5.306101 5.424175 5.027899 3.015462 2.511057 5.202874 4.333425 2.627061 5.168792 6.498895 6.316223 2.785850 3.400631 1.394560 0.000000 5.820547 5.854573 7.175903 8.040565 8.183172 7.079038 5.062579 7.781705 4.857777 9.378904 10.172581 9.524310 9.578921 7.972047 8.104830 8.889994 7.129533 5.924972 5.529046 4.747071 3.509492 2.525784 5.487042 5.593691 3.522794 5.677305 6.452740 7.012292 3.223189 2.592992 1.389585 2.399113 0.000000 5.689277 6.063179 7.349802 8.077832 8.226207 6.841313 4.672240 8.040790 5.430936 9.168506 10.112094 9.298834 9.071617 8.486015 8.596895 9.500245 7.903040 6.661898 6.792314 6.337600 4.306977 3.791834 6.560352 5.658498 3.786223 6.454978 7.860915 7.664998 4.095479 4.546818 2.415739 1.386534 2.774478 0.000000 4.219098 4.295162 5.472401 6.562370 6.444008 5.459002 3.494947 6.033632 3.637080 7.702451 8.567626 8.039041 7.547138 7.127691 7.463351 8.061568 6.557242 4.819400 5.155661 4.968029 2.882027 2.699629 4.877734 3.585303 2.453449 4.779716 6.241742 5.746143 2.714246 3.750123 2.146500 1.085188 3.381457 2.146057 0.000000 6.642911 6.892024 8.244346 8.925464 9.177067 7.832617 5.708790 8.928494 6.033659 10.170289 11.038878 10.221981 10.312395 8.929687 8.952014 9.904973 8.168147 7.168041 6.879679 6.119863 4.669909 3.804182 6.791820 6.677052 4.458552 6.871749 7.826083 8.251649 4.407185 3.980871 2.414328 2.772856 1.390658 2.402988 3.858036 0.000000 6.215639 6.121920 7.394616 8.280943 8.417543 7.454115 5.592704 7.945707 5.047295 9.676767 10.397694 9.824223 9.980256 8.025246 8.162520 8.877107 7.102689 5.973300 5.355581 4.454252 3.749665 2.727695 5.407382 5.932606 3.978953 5.722741 6.161006 7.044960 3.476619 2.336687 2.142025 3.381585 1.083558 3.858033 4.276096 2.147686 0.000000 6.587522 6.983663 8.322635 8.943808 9.198123 7.727749 5.541491 9.044767 6.275547 10.075294 11.012493 10.118794 10.081869 9.164841 9.179783 10.185724 8.518089 7.487156 7.426162 6.804381 4.994735 4.300312 7.254407 6.706911 4.567373 7.209490 8.447746 8.539544 4.758277 4.779497 2.792298 2.405646 2.406884 1.391010 3.389573 1.387399 3.387970 0.000000 5.994231 6.470819 7.689824 8.344482 8.489757 7.047400 4.950693 8.388583 5.994414 9.310403 10.291419 9.432286 9.096348 8.914182 9.015211 9.938628 8.434707 7.218965 7.505413 7.153608 5.013233 4.652903 7.225908 6.035326 4.386768 7.032883 8.589184 8.160416 4.837815 5.501669 3.394494 2.142550 3.856882 1.082413 2.469047 3.385050 4.940438 2.148420 0.000000 7.538477 7.807398 9.161479 9.758433 10.074189 8.689730 6.605464 9.856986 6.943563 11.004787 11.863190 10.998660 11.203004 9.650823 9.606116 10.614616 8.868718 8.036182 7.644606 6.806422 5.559617 4.669630 7.595070 7.668134 5.393407 7.704932 8.530935 9.122704 5.303433 4.653638 3.391913 3.855278 2.145229 3.385865 4.940457 1.082434 2.469622 2.145536 4.282041 0.000000 7.451946 7.951558 9.287056 9.789104 10.108799 8.521494 6.347120 10.044172 7.315857 10.848720 11.820201 10.828277 10.823125 10.037141 9.983237 11.079128 9.438328 8.538527 8.507251 7.880079 6.042238 5.382582 8.322870 7.713851 5.553748 8.235870 9.529381 9.582707 5.818602 5.842031 3.874578 3.386667 3.388758 2.148501 4.283625 2.145998 4.282842 1.082281 2.476197 2.474286 0.000000 3.806556 2.456438 1.868915 4.196645 2.984035 4.410227 4.701825 0.983162 2.501345 5.314446 5.531418 6.231020 5.314947 4.740688 5.736077 4.998723 4.314391 2.769615 3.077763 4.070887 3.904940 4.798085 2.496479 2.217109 4.339946 3.810469 3.414463 2.640252 4.508244 5.269436 6.027522 6.188079 7.260155 7.509387 5.451498 8.419363 7.447003 8.530328 7.870205 9.366503 9.543587 0.000000 0.3879333 0.1607044 0.1286413 1 -1450.20561790 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.42D+02 3.34D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 1.47D+01 3.56D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 2.87D-01 4.39D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 3.71D-03 5.16D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 3.96D-05 7.94D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 3.80D-07 5.57D-05. 110 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.88D-09 3.37D-06. 28 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 7.74D-12 1.79D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 3.39D-14 1.01D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 9.19D-15 5.75D-09. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 2.40D-14 1.48D-08. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 4.93D-15 6.69D-09. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 8.83D-15 8.93D-09. 3 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 6.04D-15 6.50D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 5.91D-15 5.73D-09. 3 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 5.22D-15 5.00D-09. 3 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 1.65D-15 2.40D-09. 3 vectors produced by pass 17 Test12= 6.62D-14 1.00D-09 XBig12= 3.39D-15 3.96D-09. 3 vectors produced by pass 18 Test12= 6.62D-14 1.00D-09 XBig12= 1.78D-15 3.37D-09. 3 vectors produced by pass 19 Test12= 6.62D-14 1.00D-09 XBig12= 1.71D-15 2.07D-09. 3 vectors produced by pass 20 Test12= 6.62D-14 1.00D-09 XBig12= 2.21D-15 3.44D-09. 3 vectors produced by pass 21 Test12= 6.62D-14 1.00D-09 XBig12= 2.89D-15 2.95D-09. 2 vectors produced by pass 22 Test12= 6.62D-14 1.00D-09 XBig12= 1.44D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.76D-15 Solved reduced A of dimension 938 with 129 vectors. Isotropic polarizability for W= 0.000000 299.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.67888 1.68536 1.68932 1.69666 1.70131 1.70570 1.70901 1.71369 1.73240 1.73515 1.74029 1.74325 1.74605 1.74939 1.75567 1.76058 1.77732 1.78926 1.79675 1.80234 1.81035 1.83066 1.84033 1.84047 1.85469 1.86259 1.86874 1.87762 1.88416 1.88792 1.90122 1.90351 1.92191 1.92943 1.93327 1.93650 1.94622 1.94897 1.95457 1.96065 1.97227 1.97760 1.98171 1.98546 2.00119 2.01153 2.01330 2.02474 2.03119 2.03793 2.04369 2.04553 2.06779 2.07383 2.08118 2.09306 2.09758 2.11003 2.11431 2.12428 2.13707 2.13827 2.14756 2.15012 2.16420 2.16532 2.17230 2.17955 2.18656 2.20072 2.20769 2.21752 2.21959 2.22668 2.23251 2.24074 2.24381 2.25324 2.26082 2.26668 2.27383 2.28153 2.29556 2.31034 2.31261 2.32252 2.32827 2.33885 2.34509 2.35482 2.35843 2.36376 2.37688 2.38250 2.38859 2.40002 2.40381 2.40888 2.41977 2.42813 2.43963 2.44216 2.45466 2.46277 2.47088 2.47513 2.48841 2.48914 2.51345 2.51538 2.52662 2.53056 2.53746 2.54267 2.55719 2.56210 2.57456 2.57738 2.58377 2.59459 2.60469 2.60754 2.61825 2.62515 2.63254 2.63741 2.64771 2.65361 2.66264 2.66491 2.67291 2.68247 2.68759 2.69006 2.70016 2.70508 2.71171 2.71799 2.71924 2.72421 2.72506 2.73832 2.74794 2.75576 2.75730 2.76334 2.76623 2.78172 2.78904 2.79140 2.79366 2.80833 2.81403 2.81959 2.82951 2.84021 2.84264 2.84488 2.84734 2.85803 2.86142 2.86531 2.87381 2.88417 2.88652 2.89107 2.90351 2.92036 2.93067 2.93522 2.94621 2.96264 2.96897 2.97960 2.98386 2.99548 3.00492 3.01563 3.01768 3.02256 3.03262 3.04539 3.04761 3.06200 3.07409 3.08307 3.09119 3.09993 3.10105 3.10641 3.11841 3.12366 3.12964 3.13239 3.14140 3.14717 3.15062 3.15650 3.16090 3.17036 3.17216 3.17502 3.18905 3.19288 3.19891 3.21081 3.21536 3.22352 3.22657 3.23648 3.24097 3.24558 3.25195 3.26001 3.26909 3.27343 3.28269 3.28655 3.29289 3.29631 3.30624 3.30771 3.31722 3.31881 3.32403 3.33108 3.34300 3.35243 3.35801 3.36006 3.37225 3.37971 3.38013 3.38156 3.38337 3.39272 3.39679 3.39905 3.40479 3.41036 3.41289 3.42922 3.43175 3.43762 3.44582 3.45533 3.45618 3.46705 3.46878 3.48247 3.48793 3.49020 3.49972 3.50389 3.51993 3.52404 3.53192 3.53368 3.53941 3.54646 3.55260 3.56512 3.57321 3.57843 3.59818 3.61006 3.62091 3.63131 3.63521 3.63747 3.65210 3.66235 3.67796 3.68162 3.68955 3.70633 3.72212 3.74005 3.74157 3.75111 3.77085 3.77690 3.78190 3.78755 3.79618 3.80245 3.82244 3.82823 3.84221 3.85906 3.87695 3.89473 3.91394 3.92599 3.93641 3.95097 3.95827 3.97418 3.98131 4.00400 4.00799 4.01679 4.03073 4.03616 4.05062 4.06332 4.06588 4.07375 4.08352 4.09117 4.10405 4.12496 4.14062 4.15391 4.15877 4.17032 4.17612 4.18177 4.18635 4.19292 4.20056 4.20964 4.21594 4.22802 4.24786 4.27692 4.30094 4.30457 4.30883 4.33205 4.34143 4.35321 4.37138 4.38681 4.40010 4.42019 4.42951 4.43627 4.45495 4.48137 4.50139 4.51630 4.52481 4.53970 4.57240 4.59701 4.61357 4.61852 4.63434 4.65026 4.65536 4.66178 4.68521 4.69410 4.74489 4.77458 4.78199 4.80898 4.82875 4.83661 4.84618 4.85290 4.86115 4.89212 4.89864 4.93509 4.96721 5.00083 5.01762 5.06080 5.08597 5.15075 5.18224 5.18746 5.19780 5.21158 5.22121 5.26126 5.27986 5.29870 5.32209 5.33169 5.34124 5.34994 5.38105 5.40921 5.41390 5.44261 5.45229 5.48445 5.50151 5.51482 5.57234 5.58054 5.61229 5.63929 5.69724 5.70711 5.77200 5.80076 5.82176 5.85775 5.86167 5.89727 5.92525 5.94597 5.97801 6.00469 6.05414 6.05969 6.14935 6.15242 6.17348 6.20798 6.23763 6.31774 6.36077 6.38246 6.41410 6.46381 6.60398 6.63297 6.64189 6.69866 6.71013 6.74138 6.76479 6.78765 6.80311 6.81189 6.84390 6.86982 6.92766 6.96181 6.98783 7.00551 7.08679 7.13163 7.23849 7.26131 7.28501 7.31385 7.32816 7.39769 7.46792 9.18510 9.47385 9.58828 19.69492 22.10710 22.45346 22.48927 22.55092 22.58350 22.66881 22.72387 22.77429 22.80401 22.86249 22.89970 22.92842 22.93881 23.32875 23.37855 23.63221 32.79586 44.09838 44.14918 44.50091 44.54583 44.57911 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 C C C C O O O O C C H H H C H H H C C H N C O S H H H H H H C C C C H C H C H H H H 0.403120 -0.193348 0.409603 0.215212 -0.241817 -0.252006 -0.420474 -0.367909 0.029773 -0.402739 0.166026 0.167015 0.164013 -0.434186 0.177974 0.174429 0.177118 -0.290624 -0.143332 0.168848 -0.352101 -0.271560 -0.287710 -0.123341 0.265877 0.184427 0.167566 0.189129 0.195706 0.153121 0.117397 -0.248420 -0.200836 -0.161886 0.188035 -0.164108 0.165018 -0.174519 0.165851 0.164794 0.165480 0.355384 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 23 24 31 32 33 34 36 38 C C C C O O O O C C C C C N C O S C C C C C C 0.403120 -0.193348 0.409603 0.215212 -0.241817 -0.252006 -0.420474 -0.012525 0.029773 0.094316 0.095335 0.082932 0.193081 -0.086224 0.077267 -0.287710 -0.123341 0.117397 -0.060385 -0.035818 0.003965 0.000686 -0.009038 0.00000 317.357 19.826 280.969 -20.769 -25.489 299.264 298.432 13.104 272.474 -20.130 -21.079 264.010 -8.5291 0.0015 0.0018 0.0019 0.6076 2.2623 13.9623 24.5687 33.5644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9506 24.5210 33.5186 42.2486 60.6728 75.0527 113.4922 138.9863 157.8536 162.8059 171.2567 201.1444 208.3206 219.3308 239.9427 254.3445 266.7855 299.1491 305.6923 349.9056 370.8903 384.5940 403.3347 410.3847 415.7900 450.5489 490.2780 505.5838 527.1945 537.3891 565.0367 584.2245 586.8938 608.2399 625.4152 632.6185 651.2766 661.8819 699.4550 725.1366 733.9916 753.7125 778.4351 804.4629 819.1969 867.0240 879.2568 891.1961 908.8968 935.1603 951.6990 954.7734 957.5742 972.3452 1010.0627 1015.7260 1022.0302 1023.4862 1032.4647 1033.7293 1048.2797 1060.5450 1079.7628 1101.7417 1114.9996 1148.9436 1171.9274 1190.0645 1198.4065 1205.4014 1209.9580 1239.9610 1246.9685 1253.9284 1257.3240 1263.9742 1295.7859 1298.8128 1325.2486 1326.5706 1353.5506 1359.7119 1389.8436 1397.6995 1413.9878 1422.7444 1471.2159 1472.7830 1487.0118 1493.9137 1496.2226 1497.2332 1502.4910 1509.6640 1532.4029 1541.0558 1553.2112 1627.2426 1657.0521 1676.5394 1765.4677 3031.5779 3087.2333 3091.1473 3094.4991 3106.6002 3110.7826 3153.9799 3170.9849 3171.6309 3172.8250 3177.4351 3180.5326 3185.2092 3198.7839 3208.7314 3218.0473 3228.4671 3442.7599 3540.5804 5.0566 4.2247 5.5389 4.6588 4.8046 2.8796 4.8931 5.2977 6.3152 4.9948 6.8834 3.3731 1.0342 5.0818 1.6974 2.7513 2.4452 2.8788 3.3780 3.7170 5.0827 3.5215 3.6662 3.9464 3.0034 5.2148 8.2891 3.5374 5.9454 5.9373 5.9306 1.6447 4.7146 3.3877 1.7504 6.0905 2.1351 4.8640 5.8138 1.7375 7.6353 3.2246 1.9734 6.3042 4.6598 1.8364 1.2533 3.7603 4.8307 3.0862 1.5603 2.0652 1.7573 2.6526 1.3927 2.2759 1.4101 3.2041 2.0506 1.4436 1.5088 2.1295 5.4530 3.7350 1.7447 4.4256 1.1459 3.7897 1.1638 1.6970 2.4420 2.3874 2.1845 2.8671 1.3977 1.5708 1.8753 1.4553 2.9737 3.1125 1.8221 1.8102 1.3245 1.4106 1.3973 1.3486 1.0417 1.0611 1.2341 1.2040 1.7314 1.2800 2.2127 1.1202 1.1105 2.2928 1.4036 5.3726 5.9847 6.0972 10.9796 1.0649 1.0346 1.0352 1.0940 1.0592 1.0609 1.1071 1.1098 1.1041 1.1039 1.1047 1.1037 1.0893 1.0881 1.0895 1.0940 1.0984 1.0670 1.0766 0.0006 0.0015 0.0037 0.0049 0.0104 0.0096 0.0371 0.0603 0.0927 0.0780 0.1189 0.0804 0.0264 0.1440 0.0576 0.1049 0.1025 0.1518 0.1860 0.2681 0.4119 0.3069 0.3514 0.3916 0.3059 0.6237 1.1739 0.5327 0.9736 1.0102 1.1156 0.3308 0.9568 0.7384 0.4034 1.4361 0.5336 1.2555 1.6758 0.5383 2.4236 1.0793 0.7045 2.4038 1.8424 0.8134 0.5709 1.7596 2.3512 1.5902 0.8326 1.1092 0.9494 1.4776 0.8371 1.3834 0.8678 1.9775 1.2879 0.9089 0.9769 1.4112 3.7458 2.6712 1.2779 3.4420 0.9272 3.1623 0.9847 1.4527 2.1064 2.1627 2.0013 2.6561 1.3018 1.4786 1.8552 1.4464 3.0771 3.2271 1.9669 1.9719 1.5074 1.6236 1.6460 1.6084 1.3285 1.3561 1.6078 1.5832 2.2837 1.6906 2.9431 1.5042 1.5365 3.2081 1.9950 8.3818 9.6820 10.0973 20.1630 5.7663 5.8097 5.8277 6.1723 6.0227 6.0486 6.4887 6.5747 6.5437 6.5476 6.5715 6.5782 6.5114 6.5595 6.6091 6.6750 6.7452 7.4510 7.9517 0.7725 0.3502 1.5200 0.0883 4.5886 1.4692 1.2247 1.7364 3.2479 1.6490 5.0852 3.3022 0.1042 0.7549 5.2316 4.3425 11.2843 13.4617 6.0570 26.3114 25.2977 5.7143 7.8301 9.5585 0.7042 20.6089 7.8728 9.5337 9.0871 16.9419 16.7616 119.2842 7.3115 53.1902 45.3572 0.9720 34.8610 57.0805 88.7824 47.4362 26.7553 5.6255 47.1493 23.5535 193.0537 22.2638 1.9536 104.9098 58.8925 53.0678 17.5078 30.3550 20.2703 17.1314 0.3305 6.2908 1.5737 4.2424 11.0172 2.1480 25.5777 16.1918 38.5662 55.3980 55.0754 189.5189 1.4955 183.7142 3.6468 66.1411 103.2395 62.2758 1.7019 298.7876 17.1972 59.7795 101.4562 114.5681 77.8682 4.1164 154.6045 224.4832 10.6275 35.6688 52.8060 56.3844 0.3338 4.9828 146.4373 102.1049 14.3240 43.2640 550.6672 20.4087 11.2237 63.1722 740.5101 1297.6727 2.1241 3.0590 582.2606 34.1523 4.2020 3.4894 13.6655 32.2831 62.5227 5.5838 14.1317 1.5605 9.7346 11.3825 9.5070 7.8828 5.7047 2.9702 23.3739 13.9435 914.7523 302.3871 -0.02 0.10 0.01 0.01 0.03 -0.00 0.05 -0.05 -0.03 -0.00 -0.05 0.01 0.05 -0.09 -0.03 -0.01 0.05 0.01 -0.04 0.20 0.03 0.08 -0.10 -0.05 -0.01 0.05 0.01 0.04 -0.08 -0.02 0.04 -0.16 -0.02 -0.00 -0.05 0.01 0.09 -0.04 -0.06 -0.08 -0.10 0.07 -0.12 -0.07 0.10 -0.08 -0.18 0.07 -0.11 -0.08 0.09 0.00 0.05 -0.01 -0.01 0.03 0.03 -0.00 0.05 0.05 -0.06 0.10 0.02 -0.02 0.10 0.02 -0.03 -0.00 0.04 0.03 0.07 -0.05 -0.06 0.19 0.06 -0.02 0.07 -0.01 -0.02 0.01 0.01 0.03 0.02 -0.00 -0.07 0.12 0.03 0.02 0.13 0.00 -0.01 0.01 0.02 -0.01 0.02 0.16 -0.00 -0.08 -0.15 -0.00 -0.06 0.14 -0.01 0.09 0.29 0.00 -0.16 -0.17 -0.00 -0.08 -0.26 0.00 -0.15 -0.02 -0.00 -0.06 0.26 0.00 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