Gaussian 16 GINC-DIZZY GMALLOCI sulfadimethoxine opt 6-31G** ES64L-G16RevA.03 26-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 296.21779999999984 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2704,-2.2101,-.5464;-2.2402,-2.8688,-1.4135;-.7741,-2.9255,.6228;2.1346,2.6207,-1.3056;3.3896,-.7487,1.6176;.0584,-1.7026,-1.5186;1.7389,-1.222,.0647;-3.6388,2.9439,1.2372;2.7779,.9498,.1681;-1.9667,-.6973,-.0221;-2.9601,-.085,-.7863;-1.5287,-.1004,1.1599;.9905,-.7641,-.9542;-3.0778,1.7211,.8141;-3.5157,1.1241,-.3681;-2.0844,1.1088,1.578;1.0671,.5091,-1.4666;1.9907,1.3341,-.8581;2.6024,-.3224,.5732;3.1014,3.4258,-.6412;3.2053,-2.0906,2.045;-3.0447,3.7465,1.3887;-4.6347,3.017,1.3887;-3.3022,-.5513,-1.7102;-.7522,-.5788,1.7568;-4.2921,1.6024,-.9652;-1.7423,1.5753,2.5018;.441,.8404,-2.2951;2.9795,3.3243,.4372;4.1022,3.101,-.9259;2.9632,4.4688,-.9259;3.2002,-2.1275,3.1344;2.2554,-2.466,1.6643;4.0188,-2.7081,1.6643; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 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=8,8=3,13=1,38=5,53=1/2,8 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=8,8=3,13=1,38=5,53=1/2,8 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 sulfadimethoxine opt 6-31G** 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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 20 20 20 21 21 21 2 3 6 10 18 20 19 21 13 13 19 14 22 23 18 19 11 12 15 24 16 25 17 15 16 26 27 18 28 29 30 31 32 33 34 1.4582 1.4578 1.7229 1.7459 1.3698 1.4228 1.3756 1.4203 1.4381 1.3446 1.3467 1.4103 1.01 1.01 1.3492 1.3466 1.3949 1.3947 1.3948 1.09 1.3949 1.09 1.3746 1.3949 1.3947 1.09 1.09 1.3798 1.09 1.09 1.09 1.09 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 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 2 2 2 3 3 6 18 19 1 13 14 14 22 18 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 13 13 18 4 4 9 5 5 7 4 4 4 29 29 30 5 5 5 32 32 33 1 1 1 1 1 1 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 13 19 22 23 23 19 11 12 12 15 24 24 16 25 25 7 17 17 15 16 16 14 26 26 14 27 27 18 28 28 9 17 17 7 9 9 29 30 31 30 31 31 32 33 34 33 34 34 118.7947 108.0869 107.7426 109.5454 108.6714 102.8153 116.7647 116.5519 118.0768 114.5535 119.9998 120.0 120.0002 114.9513 119.9896 120.005 120.0054 119.9953 120.0056 119.9991 119.9936 119.9967 120.0097 115.8435 119.6228 124.5337 120.0307 119.9766 119.9927 120.0039 119.9947 120.0014 120.0092 120.0017 119.9891 115.2592 122.1979 122.5429 117.0465 119.1986 123.7549 116.527 116.5258 126.9472 109.4712 109.4712 109.4713 109.4714 109.4711 109.4712 109.4714 109.4714 109.4714 109.4709 109.471 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 10 2 2 3 3 6 6 20 20 18 18 18 21 21 19 19 19 1 1 19 19 13 13 22 22 23 23 19 19 18 18 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 6 6 7 7 8 8 16 16 8 8 15 15 13 13 28 28 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 6 6 6 10 10 10 10 10 10 18 18 20 20 20 19 19 21 21 21 13 13 13 13 19 19 14 14 14 14 18 18 19 19 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 13 13 13 11 12 11 12 11 12 9 17 29 30 31 7 9 32 33 34 7 17 6 17 5 9 15 16 15 16 4 17 5 7 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 18 28 18 28 11 26 11 26 12 27 12 27 4 9 4 9 165.8088 -63.3746 52.039 -24.0245 156.0451 -153.9614 26.1082 89.9966 -89.9338 -0.0534 179.9986 -47.1466 72.8536 -167.1464 -0.0022 -179.9775 -137.083 -17.0832 102.917 67.5067 -112.5002 179.9917 -0.0009 -179.9556 0.0167 -122.3924 57.5877 57.6074 -122.4125 -179.9486 -0.0032 179.9575 -0.0148 -179.9491 0.0508 -0.0187 179.9813 179.9477 -0.0519 0.0172 -179.9824 0.0129 -179.9872 -179.9871 0.0129 -0.01 179.9901 179.9896 -0.0103 179.9934 -0.0066 -0.0142 179.9858 179.9745 -0.0255 -0.0056 179.9944 -179.9759 0.024 0.0042 -179.9959 179.9607 0.0163 -0.0393 -179.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 34 1.00e+00 60 F Berny optimization. local minimum Step number 124 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00216 0.00350 0.00653 0.00749 0.01271 0.01303 0.01525 0.01654 0.01958 0.02076 0.02127 0.02155 0.02175 0.02200 0.02254 0.02286 0.02308 0.02345 0.02376 0.02400 0.03405 0.04453 0.05694 0.06243 0.09958 0.10214 0.10589 0.10616 0.12843 0.13709 0.15076 0.15613 0.15766 0.15915 0.15974 0.16023 0.16051 0.16068 0.16110 0.16131 0.16495 0.16897 0.18567 0.19671 0.21624 0.22111 0.23264 0.23580 0.23785 0.24152 0.24781 0.25035 0.25311 0.25639 0.26194 0.27386 0.28741 0.30461 0.31381 0.33353 0.34327 0.34698 0.34779 0.34808 0.34826 0.34847 0.34870 0.34923 0.34973 0.35051 0.36232 0.38763 0.41557 0.41953 0.42289 0.42771 0.43120 0.44122 0.45399 0.45997 0.46224 0.46679 0.47017 0.47835 0.47918 0.51241 0.52687 0.53696 0.54809 0.55665 0.57765 0.60597 0.64582 0.83836 0.91792 -7.67620637e-13 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 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 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 2.81013 2.81263 3.06074 3.39664 2.55969 2.70785 2.56125 2.70596 2.56691 2.58748 2.50044 2.62322 1.91128 1.91121 2.53033 2.53243 2.64466 2.63842 2.62565 2.05130 2.62983 2.04901 2.67301 2.66534 2.66182 2.05345 2.05357 2.62407 2.04444 2.06591 2.06587 2.06082 2.06151 2.06508 2.06615 1.99852 1.83663 1.84969 2.01379 1.86153 1.89569 2.05431 2.04994 2.13318 2.03760 2.01774 2.01870 1.95404 1.98911 2.09244 2.10395 2.08544 2.10117 2.09541 2.08659 2.10145 2.08104 2.10070 2.14519 2.05469 2.08326 2.10664 2.10861 2.06680 2.10571 2.09257 2.08490 2.10578 2.09265 2.08476 2.04534 2.11651 2.12132 2.07252 2.04826 2.16241 2.07248 1.96205 2.24865 1.94238 1.94268 1.83875 1.89874 1.92043 1.92050 1.83846 1.94389 1.94040 1.92344 1.92162 1.89587 3.09739 -0.96522 1.12295 -1.06063 2.02456 3.08601 -0.11199 0.90517 -2.29283 -0.00490 3.13641 -1.05725 1.06396 -3.13811 0.02162 -3.11863 3.13391 -1.06416 1.05285 -0.01263 3.13946 -3.13143 -0.00049 -3.13700 0.00301 2.76626 -0.42748 0.43352 -2.76022 3.13995 -0.00134 3.13798 -0.00210 3.09382 -0.05383 0.00803 -3.13962 -3.09007 0.05292 -0.00465 3.13833 -0.00693 3.13642 3.14069 0.00086 0.00016 -3.14147 3.14034 -0.00128 3.12908 -0.00699 -0.00240 -3.13847 3.09305 -0.05030 0.00237 -3.14097 -3.08961 0.05201 0.00101 -3.14055 -3.13785 0.00344 -0.00180 3.13950 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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3.06074 3.39664 2.55969 2.70785 2.56125 2.70596 2.56691 2.58748 2.50044 2.62322 1.91128 1.91121 2.53033 2.53243 2.64466 2.63842 2.62565 2.05130 2.62983 2.04901 2.67301 2.66534 2.66182 2.05345 2.05357 2.62407 2.04444 2.06591 2.06587 2.06082 2.06151 2.06508 2.06615 1.99852 1.83663 1.84969 2.01379 1.86153 1.89569 2.05431 2.04994 2.13319 2.03760 2.01774 2.01870 1.95404 1.98911 2.09244 2.10395 2.08544 2.10117 2.09541 2.08659 2.10145 2.08104 2.10070 2.14519 2.05469 2.08326 2.10664 2.10861 2.06680 2.10571 2.09257 2.08490 2.10578 2.09265 2.08476 2.04534 2.11651 2.12132 2.07252 2.04826 2.16241 2.07248 1.96205 2.24865 1.94238 1.94268 1.83875 1.89874 1.92043 1.92050 1.83846 1.94389 1.94040 1.92344 1.92162 1.89587 3.09738 -0.96524 1.12294 -1.06062 2.02457 3.08601 -0.11198 0.90518 -2.29282 -0.00490 3.13641 -1.05725 1.06396 -3.13812 0.02162 -3.11864 3.13393 -1.06414 1.05287 -0.01264 3.13945 -3.13142 -0.00049 -3.13701 0.00300 2.76626 -0.42748 0.43352 -2.76022 3.13995 -0.00134 3.13798 -0.00210 3.09382 -0.05383 0.00803 -3.13962 -3.09007 0.05291 -0.00465 3.13833 -0.00693 3.13642 3.14069 0.00086 0.00016 -3.14147 3.14034 -0.00128 3.12908 -0.00699 -0.00240 -3.13848 3.09305 -0.05030 0.00237 -3.14097 -3.08961 0.05201 0.00101 -3.14055 -3.13785 0.00344 -0.00180 3.13950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000133 0.000030 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.842169e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 20 20 20 21 21 21 2 3 6 10 18 20 19 21 13 13 19 14 22 23 18 19 11 12 15 24 16 25 17 15 16 26 27 18 28 29 30 31 32 33 34 1.4871 1.4884 1.6197 1.7974 1.3545 1.4329 1.3554 1.4319 1.3584 1.3692 1.3232 1.3882 1.0114 1.0114 1.339 1.3401 1.3995 1.3962 1.3894 1.0855 1.3916 1.0843 1.4145 1.4104 1.4086 1.0866 1.0867 1.3886 1.0819 1.0932 1.0932 1.0905 1.0909 1.0928 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 18 19 1 13 14 14 22 18 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 13 13 18 4 4 9 5 5 7 4 4 4 29 29 30 5 5 5 32 32 33 1 1 1 1 1 1 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 13 19 22 23 23 19 11 12 12 15 24 24 16 25 25 7 17 17 15 16 16 14 26 26 14 27 27 18 28 28 9 17 17 7 9 9 29 30 31 30 31 31 32 33 34 33 34 34 114.5065 105.2313 105.9793 115.3815 106.6578 108.6149 117.7035 117.4527 122.2224 116.7459 115.608 115.6632 111.9581 113.9677 119.8877 120.5473 119.4868 120.3881 120.0581 119.5528 120.404 119.2349 120.361 122.9105 117.7251 119.3617 120.7015 120.8142 118.4189 120.6483 119.8956 119.456 120.6524 119.8998 119.4478 117.1892 121.2672 121.5429 118.7464 117.3569 123.8967 118.7445 112.4171 128.8384 111.29 111.3074 105.3524 108.7899 110.0325 110.0365 105.3362 111.3767 111.1769 110.205 110.1005 108.6252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 10 2 2 3 3 6 6 20 20 18 18 18 21 21 19 19 19 1 1 19 19 13 13 22 22 23 23 19 19 18 18 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 6 6 7 7 8 8 16 16 8 8 15 15 13 13 28 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 6 6 6 10 10 10 10 10 10 18 18 20 20 20 19 19 21 21 21 13 13 13 13 19 19 14 14 14 14 18 18 19 19 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 13 13 13 11 12 11 12 11 12 9 17 29 30 31 7 9 32 33 34 7 17 6 17 5 9 15 16 15 16 4 17 5 7 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 18 28 18 28 11 26 11 26 12 27 12 27 4 9 4 177.4676 -55.303 64.3404 -60.7697 115.9987 176.8152 -6.4164 51.8624 -131.3692 -0.2809 179.7028 -60.576 60.9605 -179.8007 1.2389 -178.6845 179.56 -60.9719 60.3237 -0.7238 179.8775 -179.4175 -0.0282 -179.7368 0.1722 158.4948 -24.4927 24.8387 -158.1488 179.9057 -0.0769 179.7932 -0.1206 177.263 -3.0844 0.4602 -179.8872 -177.0478 3.0319 -0.2665 179.8132 -0.3972 179.7038 179.9485 0.0494 0.0089 -179.9928 179.9284 -0.0733 179.2833 -0.4006 -0.1375 -179.8213 177.2187 -2.8818 0.1359 -179.9646 -177.0215 2.9802 0.0578 -179.9405 -179.7857 0.1971 -0.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.21779999999984 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2704,-2.2101,-.5464;-2.2402,-2.8688,-1.4135;-.7741,-2.9255,.6228;2.1346,2.6207,-1.3056;3.3896,-.7487,1.6176;.0584,-1.7026,-1.5186;1.7389,-1.222,.0647;-3.6388,2.9439,1.2372;2.7779,.9498,.1681;-1.9667,-.6973,-.0221;-2.9601,-.085,-.7863;-1.5287,-.1004,1.1599;.9905,-.7641,-.9542;-3.0778,1.7211,.8141;-3.5157,1.1241,-.3681;-2.0844,1.1088,1.578;1.0671,.5091,-1.4666;1.9907,1.3341,-.8581;2.6024,-.3224,.5732;3.1014,3.4258,-.6412;3.2053,-2.0906,2.045;-3.0447,3.7465,1.3887;-4.6347,3.017,1.3887;-3.3022,-.5513,-1.7102;-.7522,-.5788,1.7568;-4.2921,1.6024,-.9652;-1.7423,1.5753,2.5018;.441,.8404,-2.2951;2.9795,3.3243,.4372;4.1022,3.101,-.9259;2.9632,4.4688,-.9259;3.2002,-2.1275,3.1344;2.2554,-2.466,1.6643;4.0188,-2.7081,1.6643; 0.000000 1.458170 0.000000 1.457786 2.509817 0.000000 5.958778 7.020337 6.552831 0.000000 5.341740 6.736248 4.802550 4.633895 0.000000 1.722916 2.579657 2.602717 4.800719 4.673603 0.000000 3.225782 4.553050 3.086836 4.098859 2.315237 2.358367 0.000000 5.945945 6.539860 6.560019 6.316838 7.948484 6.546273 6.902835 0.000000 5.184999 6.501115 5.276496 2.318951 2.315195 4.156424 2.409757 6.803929 0.000000 1.745935 2.593493 2.608269 5.429287 5.601893 2.711304 3.743570 4.200011 5.025967 0.000000 2.725562 2.942988 3.851311 5.791930 6.821871 3.502033 4.908928 3.705323 5.908158 1.394904 0.000000 2.725622 3.846123 2.973060 5.186795 4.981913 3.501470 3.624177 3.704897 4.542399 1.394725 2.415955 0.000000 2.714569 3.883058 3.205057 3.590170 3.517111 1.438103 1.344594 6.323126 2.718788 3.101339 4.012058 3.355039 0.000000 4.535635 5.170199 5.189848 5.698379 6.969418 5.196052 5.694211 1.410310 5.941502 2.789701 2.416015 2.416020 5.084699 0.000000 4.023686 4.320071 4.989741 5.919849 7.425197 4.699795 5.770816 2.429776 6.318805 2.415909 1.394814 2.789687 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7.616921 1.791021 0.000000 4.433148 5.880519 3.677910 6.103373 2.092133 4.642977 2.646565 6.731541 3.925403 4.416109 5.480101 3.973421 3.932302 5.757255 6.061296 4.742493 4.914316 4.844377 2.698677 6.518352 1.093358 6.942208 7.621594 6.098965 3.439052 7.007304 4.874495 5.926004 6.436628 6.178862 7.590929 1.790344 1.775620 0.000000 0.4165284 0.1816972 0.1600625 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 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.084317703 0.038798463 -0.043657670 -0.015816099 -0.015283626 -0.013136113 -0.006425304 -0.021417856 0.031585705 -0.011328947 -0.012303000 -0.002592512 -0.005663814 0.023833622 -0.013321420 -0.025190905 0.012197127 0.011129737 0.023296112 0.026330197 0.009151754 0.001170675 -0.003027990 -0.001035418 -0.000498183 -0.012354498 0.004219733 -0.013978720 0.007165297 0.010301920 -0.007758987 0.002142779 -0.004410140 0.005695421 0.003491873 0.006472949 -0.052342431 -0.064343420 -0.005275468 -0.008498660 0.019439419 0.007372874 -0.001927023 -0.009983942 -0.007950064 0.010516693 -0.005838555 0.000610472 0.000328382 0.018201061 -0.015347698 0.022061155 0.018687206 0.009064078 -0.007377539 -0.014391924 -0.001286040 0.004106593 -0.000248313 0.007142257 -0.005819089 -0.010331016 0.001881023 -0.004851567 -0.003607830 0.005092571 0.004522082 0.004238115 -0.004868939 0.001267234 0.000614629 0.003565605 -0.003753711 0.000490006 -0.002174414 0.002636025 -0.000189208 0.002261325 -0.002323830 -0.000846329 -0.002471265 0.002938884 -0.001951240 0.005621895 0.003286994 0.002155436 0.001565489 0.004089038 0.000697806 0.001776119 -0.004760310 -0.001526767 -0.004924015 0.002945512 0.004161355 0.002140240 0.002521431 -0.002774394 0.002353179 0.002615185 -0.002224482 -0.000857750 0.084317703 0.016189032 4 -1383.30638259 PT62134.500S 2018-04-26T14:13:08.000 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 S O O O O N N N N 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 1.087544 -0.593735 -0.597648 -0.531356 -0.517085 -0.794686 -0.531956 -0.728986 -0.594445 -0.156884 -0.117909 -0.114943 0.408563 0.259491 -0.100967 -0.101934 -0.167529 0.555732 0.663225 -0.072566 -0.098715 0.282319 0.282009 0.114210 0.116747 0.099000 0.098771 0.094911 0.128132 0.119711 0.124205 0.118215 0.151844 0.116715 -1.00000 -14.34118 -14.31031 -14.30613 -14.29164 -10.29485 -10.27376 -10.25229 -10.23468 -10.22979 -10.22725 -10.19794 -10.19646 -10.19423 -10.18739 -10.18658 -10.16483 -8.10153 -6.06640 -6.06544 -6.06529 -1.07546 -1.06794 -1.06583 -0.95455 -0.95248 -0.91981 -0.89453 -0.84505 -0.83850 -0.76845 -0.74772 -0.73839 -0.71019 -0.70101 -0.64648 -0.61615 -0.60966 -0.60535 -0.56860 -0.53738 -0.53198 -0.51459 -0.50817 -0.49017 -0.47682 -0.47257 -0.45744 -0.45622 -0.44711 -0.44116 -0.43290 -0.42256 -0.42088 -0.41816 -0.40764 -0.40635 -0.39497 -0.38297 -0.34800 -0.34565 -0.34384 -0.34263 -0.34237 -0.32604 -0.31064 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1.07192 1.07597 1.08178 1.09636 1.11328 1.15160 1.15555 1.16381 1.17861 1.19600 1.21598 1.22533 1.23342 1.24421 1.25976 1.26379 1.27327 1.29922 1.31790 1.31990 1.32491 1.34691 1.35664 1.36863 1.39285 1.40008 1.40471 1.41966 1.42215 1.43925 1.44292 1.45691 1.47404 1.49025 1.50627 1.51372 1.53484 1.55454 1.56587 1.61134 1.63688 1.67198 1.70442 1.72507 1.75339 1.75575 1.76745 1.77697 1.78895 1.81016 1.81980 1.82657 1.83151 1.83404 1.85017 1.85710 1.86446 1.86860 1.88610 1.88729 1.89293 1.90723 1.91267 1.91409 1.92318 1.92771 1.93151 1.93859 1.96333 1.96595 1.97788 1.98228 1.98735 2.00293 2.01018 2.01347 2.01981 2.03378 2.03718 2.04794 2.06713 2.07393 2.08298 2.08715 2.09613 2.10456 2.12435 2.13355 2.15607 2.17044 2.17793 2.18526 2.24364 2.25101 2.27061 2.27549 2.28865 2.31190 2.32731 2.33591 2.34679 2.34882 2.35737 2.36830 2.40896 2.41049 2.44218 2.44541 2.45607 2.47040 2.47835 2.48627 2.48758 2.49465 2.50673 2.52239 2.54499 2.57098 2.57983 2.58368 2.59776 2.60037 2.60666 2.61780 2.62000 2.65544 2.65975 2.67330 2.69508 2.69784 2.70064 2.73333 2.74184 2.74996 2.75395 2.75872 2.77235 2.77722 2.78758 2.82133 2.84279 2.84699 2.85604 2.86054 2.88776 2.94716 2.99076 2.99724 3.01191 3.04945 3.06601 3.08651 3.19182 3.20186 3.21497 3.23781 3.25357 3.27135 3.28535 3.30326 3.34581 3.36176 3.41848 3.42888 3.44212 3.45171 3.50663 3.55130 3.65249 3.78940 3.83599 4.00704 4.04983 4.05174 4.07165 4.13230 4.13546 4.16903 4.19360 4.21756 4.25443 4.29138 4.32032 4.43780 4.44103 4.46429 4.47692 4.55052 4.64178 4.72780 4.80280 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 S O O O O N N N N 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 1.109703 -0.620863 -0.626857 -0.532264 -0.509037 -0.720927 -0.579244 -0.670983 -0.599507 -0.173238 -0.109017 -0.107100 0.470503 0.270389 -0.127433 -0.130183 -0.204373 0.554274 0.647440 -0.072845 -0.073519 0.283033 0.283097 0.111559 0.112872 0.101195 0.099941 0.079951 0.122535 0.122593 0.123620 0.119875 0.123849 0.120959 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0553 9.3918 9.6554 13.8118 -120.8517 -150.7293 -135.9442 -18.5980 -20.8877 -16.4522 14.9900 -14.8876 -0.1025 -18.5980 -20.8877 -16.4522 -88.5888 79.5326 149.4034 25.5979 83.1624 82.6426 -28.3626 16.4820 43.0830 1.2795 -4668.9176 -1885.0094 -2172.3760 -705.2624 182.7031 -557.2201 -126.0825 524.5633 -102.0793 -1040.9706 -1113.5429 -728.9744 -45.3436 127.9947 -257.7655 0 -1383.3063826 3.8E-9 6.545E-6 11.1447333,-11.0685378,-0.0761955,-13.8271337,-15.5294622,-12.2317751 C01 [X(C12H13N4O4S1)] -1.1398968 3.7137105 3.5399948 -0.000007752 0.000007617 -0.000005771 -0.000009713 0.000013685 -0.000007016 -0.000011212 0.000003054 -0.000009020 0.000004904 -0.000005203 0.000003637 0.000000550 -0.000012796 -0.000000471 -0.000004730 0.000006416 -0.000003465 -0.000002300 -0.000003417 -0.000002167 0.000004938 0.000007836 0.000004626 0.000002726 -0.000009124 0.000001570 -0.000003898 0.000007409 -0.000002631 -0.000000194 0.000011083 0.000000759 -0.000004747 0.000004091 -0.000003722 -0.000002449 0.000001177 -0.000001919 0.000001987 0.000007748 0.000002064 0.000002786 0.000011179 0.000003098 -0.000001937 0.000004352 -0.000001271 -0.000000007 0.000000553 0.000000101 0.000002540 -0.000004663 0.000001760 0.000000244 -0.000008163 -0.000000380 0.000007508 -0.000010630 0.000005396 -0.000002057 -0.000012309 -0.000002538 0.000003590 0.000006585 0.000003479 0.000006811 0.000011402 0.000006438 0.000000587 0.000013617 0.000001445 -0.000007743 0.000001396 -0.000006257 0.000005738 0.000013911 0.000005734 -0.000002612 0.000001665 -0.000002013 -0.000000000 0.000004171 0.000000281 0.000010111 -0.000011389 0.000007496 0.000005288 -0.000014399 0.000003314 0.000009106 -0.000010118 0.000006761 -0.000001390 -0.000016475 -0.000002346 -0.000000954 -0.000008641 -0.000001416 -0.000005721 -0.000011620 -0.000005557 296.21779999999984 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0408,-1.7912,-1.1296;-2.0313,-2.2754,-2.1275;-.4146,-2.8645,-.3104;3.7073,2.0109,-2.3627;2.5506,.4294,1.7523;-.0089,-.8666,-1.9684;1.2515,-.2508,-.026;-4.2056,1.6591,2.6234;3.1364,1.2199,-.2602;-1.9563,-.7428,.0077;-2.6042,.4029,-.4679;-2.0841,-1.0964,1.3523;1.0169,-.2035,-1.3741;-3.497,.8436,1.7517;-3.3616,1.1897,.3911;-2.8445,-.3148,2.2169;1.8624,.5753,-2.1983;2.8982,1.2606,-1.5772;2.2782,.4516,.4248;4.7746,2.7265,-1.7285;1.7154,-.3837,2.5841;-4.5466,1.2097,3.4629;-4.9086,2.2486,2.1978;-2.5127,.6855,-1.5119;-1.5828,-1.9866,1.7157;-3.8573,2.0803,.0144;-2.9383,-.5976,3.262;1.7036,.6369,-3.2667;4.3925,3.4405,-.9942;5.4681,2.0448,-1.229;5.2856,3.2558,-2.5334;2.1091,-.2629,3.5942;.6735,-.0566,2.5434;1.7635,-1.4343,2.2852; Gaussian 16 GINC-DIZZY GMALLOCI sulfadimethoxine opt 6-31G** 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 0 296.21779999999984 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0408,-1.7912,-1.1296;-2.0313,-2.2754,-2.1275;-.4146,-2.8645,-.3104;3.7073,2.0109,-2.3627;2.5506,.4294,1.7523;-.0089,-.8666,-1.9684;1.2515,-.2508,-.026;-4.2056,1.6591,2.6234;3.1364,1.2199,-.2602;-1.9563,-.7428,.0077;-2.6042,.4029,-.4679;-2.0841,-1.0964,1.3523;1.0169,-.2035,-1.3741;-3.497,.8436,1.7517;-3.3616,1.1897,.3911;-2.8445,-.3148,2.2169;1.8624,.5753,-2.1983;2.8982,1.2606,-1.5772;2.2782,.4516,.4248;4.7746,2.7265,-1.7285;1.7154,-.3837,2.5841;-4.5466,1.2097,3.4629;-4.9086,2.2486,2.1978;-2.5127,.6855,-1.5119;-1.5828,-1.9866,1.7157;-3.8573,2.0803,.0144;-2.9383,-.5976,3.262;1.7036,.6369,-3.2667;4.3925,3.4405,-.9942;5.4681,2.0448,-1.229;5.2856,3.2558,-2.5334;2.1091,-.2629,3.5942;.6735,-.0566,2.5434;1.7635,-1.4343,2.2852; sulfadimethoxine opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 20 20 20 21 21 21 2 3 6 10 18 20 19 21 13 13 19 14 22 23 18 19 11 12 15 24 16 25 17 15 16 26 27 18 28 29 30 31 32 33 34 1.4871 1.4884 1.6197 1.7974 1.3545 1.4329 1.3554 1.4319 1.3584 1.3692 1.3232 1.3882 1.0114 1.0114 1.339 1.3401 1.3995 1.3962 1.3894 1.0855 1.3916 1.0843 1.4145 1.4104 1.4086 1.0866 1.0867 1.3886 1.0819 1.0932 1.0932 1.0905 1.0909 1.0928 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 18 19 1 13 14 14 22 18 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 13 13 18 4 4 9 5 5 7 4 4 4 29 29 30 5 5 5 32 32 33 1 1 1 1 1 1 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 13 19 22 23 23 19 11 12 12 15 24 24 16 25 25 7 17 17 15 16 16 14 26 26 14 27 27 18 28 28 9 17 17 7 9 9 29 30 31 30 31 31 32 33 34 33 34 34 114.5065 105.2313 105.9793 115.3815 106.6578 108.6149 117.7035 117.4527 122.2224 116.7459 115.608 115.6632 111.9581 113.9677 119.8877 120.5473 119.4868 120.3881 120.0581 119.5528 120.404 119.2349 120.361 122.9105 117.7251 119.3617 120.7015 120.8142 118.4189 120.6483 119.8956 119.456 120.6524 119.8998 119.4478 117.1892 121.2672 121.5429 118.7464 117.3569 123.8967 118.7445 112.4171 128.8384 111.29 111.3074 105.3524 108.7899 110.0325 110.0365 105.3362 111.3767 111.1769 110.205 110.1005 108.6252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 10 2 2 3 3 6 6 20 20 18 18 18 21 21 19 19 19 1 1 19 19 13 13 22 22 23 23 19 19 18 18 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 6 6 7 7 8 8 16 16 8 8 15 15 13 13 28 28 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 6 6 6 10 10 10 10 10 10 18 18 20 20 20 19 19 21 21 21 13 13 13 13 19 19 14 14 14 14 18 18 19 19 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 13 13 13 11 12 11 12 11 12 9 17 29 30 31 7 9 32 33 34 7 17 6 17 5 9 15 16 15 16 4 17 5 7 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 18 28 18 28 11 26 11 26 12 27 12 27 4 9 4 9 177.4676 -55.303 64.3404 -60.7697 115.9987 176.8152 -6.4164 51.8624 -131.3692 -0.2809 179.7028 -60.576 60.9605 -179.8007 1.2389 -178.6845 179.56 -60.9719 60.3237 -0.7238 179.8775 -179.4175 -0.0282 -179.7368 0.1722 158.4948 -24.4927 24.8387 -158.1488 179.9057 -0.0769 179.7932 -0.1206 177.263 -3.0844 0.4602 -179.8872 -177.0478 3.0319 -0.2665 179.8132 -0.3972 179.7038 179.9485 0.0494 0.0089 -179.9928 179.9284 -0.0733 179.2833 -0.4006 -0.1375 -179.8213 177.2187 -2.8818 0.1359 -179.9646 -177.0215 2.9802 0.0578 -179.9405 -179.7857 0.1971 -0.1029 179.88 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00202 0.00364 0.00611 0.00654 0.01011 0.01210 0.01246 0.01427 0.01454 0.01474 0.01627 0.01752 0.01842 0.01930 0.02164 0.02275 0.02310 0.02706 0.02779 0.02820 0.03048 0.04482 0.04952 0.06390 0.08295 0.08366 0.08670 0.08672 0.10041 0.11089 0.11372 0.11789 0.12580 0.12766 0.12818 0.13031 0.13146 0.13996 0.14871 0.16348 0.17187 0.17649 0.17800 0.18357 0.18369 0.18424 0.18769 0.18883 0.19173 0.19678 0.20339 0.21221 0.21347 0.23123 0.23415 0.24243 0.24443 0.26495 0.27721 0.30358 0.31279 0.31457 0.33005 0.33506 0.33876 0.33880 0.34500 0.34662 0.35583 0.35685 0.35861 0.36199 0.36264 0.36498 0.36723 0.37127 0.37737 0.38380 0.41323 0.41640 0.42335 0.44657 0.45840 0.46105 0.46741 0.47100 0.47761 0.48922 0.51155 0.51743 0.52686 0.53786 0.56772 0.57968 0.60233 Angle between quadratic step and forces= 79.63 degrees. 1 2 0.00001518 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 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 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 2.81013 2.81263 3.06074 3.39664 2.55969 2.70785 2.56125 2.70596 2.56691 2.58748 2.50044 2.62322 1.91128 1.91121 2.53033 2.53243 2.64466 2.63842 2.62565 2.05130 2.62983 2.04901 2.67301 2.66534 2.66182 2.05345 2.05357 2.62407 2.04444 2.06591 2.06587 2.06082 2.06151 2.06508 2.06615 1.99852 1.83663 1.84969 2.01379 1.86153 1.89569 2.05431 2.04994 2.13318 2.03760 2.01774 2.01870 1.95404 1.98911 2.09244 2.10395 2.08544 2.10117 2.09541 2.08659 2.10145 2.08104 2.10070 2.14519 2.05469 2.08326 2.10664 2.10861 2.06680 2.10571 2.09257 2.08490 2.10578 2.09265 2.08476 2.04534 2.11651 2.12132 2.07252 2.04826 2.16241 2.07248 1.96205 2.24865 1.94238 1.94268 1.83875 1.89874 1.92043 1.92050 1.83846 1.94389 1.94040 1.92344 1.92162 1.89587 3.09739 -0.96522 1.12295 -1.06063 2.02456 3.08601 -0.11199 0.90517 -2.29283 -0.00490 3.13641 -1.05725 1.06396 -3.13811 0.02162 -3.11863 3.13391 -1.06416 1.05285 -0.01263 3.13946 -3.13143 -0.00049 -3.13700 0.00301 2.76626 -0.42748 0.43352 -2.76022 3.13995 -0.00134 3.13798 -0.00210 3.09382 -0.05383 0.00803 -3.13962 -3.09007 0.05292 -0.00465 3.13833 -0.00693 3.13642 3.14069 0.00086 0.00016 -3.14147 3.14034 -0.00128 3.12908 -0.00699 -0.00240 -3.13847 3.09305 -0.05030 0.00237 -3.14097 -3.08961 0.05201 0.00101 -3.14055 -3.13785 0.00344 -0.00180 3.13950 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 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 -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 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 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 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 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 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -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 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -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 2.81013 2.81263 3.06074 3.39664 2.55969 2.70785 2.56125 2.70596 2.56691 2.58748 2.50044 2.62322 1.91128 1.91121 2.53032 2.53243 2.64466 2.63842 2.62565 2.05130 2.62983 2.04901 2.67301 2.66534 2.66181 2.05345 2.05357 2.62407 2.04444 2.06591 2.06587 2.06082 2.06151 2.06508 2.06615 1.99852 1.83663 1.84969 2.01379 1.86153 1.89569 2.05431 2.04994 2.13318 2.03760 2.01774 2.01870 1.95404 1.98911 2.09244 2.10395 2.08544 2.10117 2.09541 2.08659 2.10145 2.08104 2.10070 2.14519 2.05469 2.08326 2.10664 2.10861 2.06680 2.10571 2.09257 2.08490 2.10578 2.09265 2.08476 2.04534 2.11651 2.12132 2.07252 2.04826 2.16241 2.07248 1.96205 2.24865 1.94238 1.94268 1.83875 1.89874 1.92043 1.92050 1.83846 1.94389 1.94040 1.92344 1.92162 1.89587 3.09739 -0.96523 1.12294 -1.06063 2.02456 3.08601 -0.11198 0.90517 -2.29282 -0.00490 3.13641 -1.05725 1.06396 -3.13812 0.02162 -3.11864 3.13392 -1.06415 1.05286 -0.01264 3.13945 -3.13142 -0.00049 -3.13700 0.00300 2.76626 -0.42748 0.43352 -2.76022 3.13995 -0.00134 3.13798 -0.00210 3.09382 -0.05383 0.00803 -3.13962 -3.09007 0.05292 -0.00465 3.13833 -0.00693 3.13642 3.14069 0.00086 0.00016 -3.14147 3.14034 -0.00128 3.12908 -0.00699 -0.00240 -3.13848 3.09305 -0.05030 0.00237 -3.14097 -3.08961 0.05201 0.00101 -3.14055 -3.13785 0.00344 -0.00180 3.13950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000067 0.000015 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -9.158929e-13 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 20 20 20 21 21 21 2 3 6 10 18 20 19 21 13 13 19 14 22 23 18 19 11 12 15 24 16 25 17 15 16 26 27 18 28 29 30 31 32 33 34 1.4871 1.4884 1.6197 1.7974 1.3545 1.4329 1.3554 1.4319 1.3584 1.3692 1.3232 1.3882 1.0114 1.0114 1.339 1.3401 1.3995 1.3962 1.3894 1.0855 1.3916 1.0843 1.4145 1.4104 1.4086 1.0866 1.0867 1.3886 1.0819 1.0932 1.0932 1.0905 1.0909 1.0928 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 18 19 1 13 14 14 22 18 1 1 11 10 10 15 10 10 16 6 6 7 8 8 15 11 11 14 12 12 14 13 13 18 4 4 9 5 5 7 4 4 4 29 29 30 5 5 5 32 32 33 1 1 1 1 1 1 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 13 19 22 23 23 19 11 12 12 15 24 24 16 25 25 7 17 17 15 16 16 14 26 26 14 27 27 18 28 28 9 17 17 7 9 9 29 30 31 30 31 31 32 33 34 33 34 34 114.5065 105.2313 105.9793 115.3815 106.6578 108.6149 117.7035 117.4527 122.2224 116.7459 115.608 115.6632 111.9581 113.9677 119.8877 120.5473 119.4868 120.3881 120.0581 119.5528 120.404 119.2349 120.361 122.9105 117.7251 119.3617 120.7015 120.8142 118.4189 120.6483 119.8956 119.456 120.6524 119.8998 119.4478 117.1892 121.2672 121.5429 118.7464 117.3569 123.8967 118.7445 112.4171 128.8384 111.29 111.3074 105.3524 108.7899 110.0325 110.0365 105.3362 111.3767 111.1769 110.205 110.1005 108.6252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 10 2 2 3 3 6 6 20 20 18 18 18 21 21 19 19 19 1 1 19 19 13 13 22 22 23 23 19 19 18 18 1 1 12 12 1 1 11 11 10 10 24 24 10 10 25 25 6 6 7 7 8 8 16 16 8 8 15 15 13 13 28 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 6 6 6 10 10 10 10 10 10 18 18 20 20 20 19 19 21 21 21 13 13 13 13 19 19 14 14 14 14 18 18 19 19 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 13 13 13 11 12 11 12 11 12 9 17 29 30 31 7 9 32 33 34 7 17 6 17 5 9 15 16 15 16 4 17 5 7 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 18 28 18 28 11 26 11 26 12 27 12 27 4 9 4 177.4676 -55.303 64.3404 -60.7697 115.9987 176.8152 -6.4164 51.8624 -131.3692 -0.2809 179.7028 -60.576 60.9605 -179.8007 1.2389 -178.6845 179.56 -60.9719 60.3237 -0.7238 179.8775 -179.4175 -0.0282 -179.7368 0.1722 158.4948 -24.4927 24.8387 -158.1488 179.9057 -0.0769 179.7932 -0.1206 177.263 -3.0844 0.4602 -179.8872 -177.0478 3.0319 -0.2665 179.8132 -0.3972 179.7038 179.9485 0.0494 0.0089 -179.9928 179.9284 -0.0733 179.2833 -0.4006 -0.1375 -179.8213 177.2187 -2.8818 0.1359 -179.9646 -177.0215 2.9802 0.0578 -179.9405 -179.7857 0.1971 -0.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d,p) (6D, 7F) 34 34 34 1.00e+00 60 F 0.000000 1.487059 0.000000 1.488378 2.502550 0.000000 6.206539 7.166547 6.706096 0.000000 5.112258 6.585087 4.888501 4.557670 0.000000 1.619672 2.469860 2.627785 4.716524 4.698371 0.000000 2.974158 4.392318 3.112590 4.075135 2.304922 2.396036 0.000000 6.000460 6.540558 6.591066 9.359407 6.922245 6.713882 6.359793 0.000000 5.222244 6.512249 5.412447 2.317797 2.240125 4.143001 2.402233 7.900191 0.000000 1.797424 2.629393 2.641922 6.728855 4.972908 2.777164 3.245461 4.203613 5.464358 0.000000 2.774215 3.202514 3.936411 6.783122 5.612654 3.255604 3.935619 3.701111 5.802153 1.399496 0.000000 2.780475 3.674512 2.945839 7.549585 4.895740 3.922538 3.706824 3.702632 5.934517 1.396193 2.414854 0.000000 2.610490 3.761896 3.203357 3.622060 3.539416 1.358351 1.369234 6.835473 2.785550 3.322625 3.781700 4.224493 0.000000 4.612715 5.188926 5.244400 8.378106 6.061767 5.378766 5.187114 1.388151 6.941995 2.816392 2.432665 2.433007 5.589487 0.000000 4.072400 4.485549 5.060990 7.630658 6.114323 4.586550 4.850747 2.432194 6.530623 2.420000 1.389436 2.789655 4.922213 1.410437 0.000000 4.078263 4.835214 4.335060 8.325110 5.465964 5.085475 4.670296 2.431928 6.652993 2.419241 2.789426 1.391647 5.274272 1.408572 2.421654 0.000000 3.895019 4.826236 4.536648 2.343421 4.012795 2.373541 2.403102 7.825906 2.407277 4.602860 4.793225 5.565630 1.414498 6.663218 5.862880 6.514731 0.000000 5.002917 6.091443 5.440161 1.354529 3.449226 3.623382 2.720679 8.262405 1.338990 5.485511 5.678218 6.241770 2.392486 7.221750 6.562315 7.060811 1.388599 0.000000 4.296823 5.702924 4.334596 3.499100 1.355354 3.563178 1.323178 6.952141 1.340106 4.419474 4.963611 4.720836 2.292661 5.938669 5.688030 5.481009 2.658763 2.246468 0.000000 7.388298 8.455658 7.758721 1.432935 4.726385 5.987435 4.916819 10.036049 2.666349 7.768822 7.838015 8.434852 4.778153 9.169318 8.547048 9.103080 3.650895 2.385945 4.005426 0.000000 4.834212 6.309987 4.366890 5.845676 1.431934 4.892003 2.654253 6.263650 3.560940 4.499790 5.347160 4.057257 4.023372 5.419252 5.749830 4.575190 4.879803 4.627990 2.382619 6.134307 0.000000 6.510484 7.051565 6.921700 10.134344 7.341986 7.375645 6.922612 1.011407 8.537514 4.739183 4.458039 3.979504 7.506350 2.040477 3.292405 2.602610 8.574779 8.990481 7.508835 10.776593 6.521026 0.000000 6.507847 6.888712 7.254787 9.751333 7.690787 7.146298 7.009972 1.011369 8.474815 4.739367 3.977796 4.458970 7.340527 2.041044 2.603602 3.291257 8.244608 8.727716 7.617351 10.459877 7.138373 1.676544 0.000000 2.906260 3.062238 4.295104 6.416255 6.029736 2.980959 4.153768 4.573278 5.810719 2.158409 1.085503 3.400390 3.642388 3.412549 2.143981 3.874924 4.429985 5.441704 5.172861 7.570774 5.983069 5.400008 4.684703 0.000000 2.903069 3.880080 2.498142 7.784492 4.787852 4.159844 3.752266 4.581906 6.037920 2.145639 3.394231 1.084289 4.414133 3.416891 3.873902 2.153544 5.809676 6.439415 4.745411 8.630865 3.768524 4.695998 5.406514 4.292088 0.000000 4.922369 5.185930 6.033965 7.929614 6.841589 5.236987 5.615678 2.665584 7.051805 3.403467 2.148573 3.876291 5.558920 2.162748 1.086639 3.407825 6.314824 6.988704 6.361310 8.829806 6.612849 3.622793 2.429161 2.466440 4.960527 0.000000 4.930632 5.717013 4.926441 9.088729 5.784628 6.000894 5.337145 2.665855 7.253333 3.402318 3.876127 2.150659 6.106711 2.161037 3.408133 1.086705 7.364616 7.806059 6.030152 9.769498 4.707704 2.427617 3.621588 4.961627 2.481413 4.308406 0.000000 4.242000 4.871211 5.048399 2.592292 5.094220 2.622717 3.390414 8.405728 3.381124 5.100950 5.142480 6.219782 2.181696 7.230022 6.272258 7.187532 1.081870 2.161122 3.740555 4.020362 5.939122 9.202126 8.728096 4.567074 6.519763 6.616082 8.105217 0.000000 7.543874 8.673023 7.957961 2.094286 4.472422 6.234784 4.942599 9.496700 2.654752 7.668795 7.645739 8.248343 4.981769 8.748015 8.192122 8.762837 4.007596 2.706497 3.926463 1.093231 5.881746 10.234663 9.905545 7.452470 8.514746 8.421809 9.389446 4.500520 0.000000 7.555854 8.701310 7.716962 2.094482 4.473207 6.246642 4.949442 10.419713 2.656302 8.026297 8.272668 8.577030 4.988924 9.523687 9.017736 9.302757 4.012478 2.709391 3.930462 1.093211 5.875337 11.090747 10.929825 8.100645 8.639370 9.408032 9.890340 4.506215 1.777684 0.000000 8.213820 9.181313 8.654055 2.017430 5.816919 6.733897 5.904075 10.919071 3.732535 8.653970 8.640304 9.399625 5.615435 10.065587 9.359301 10.070452 4.360713 3.255056 5.065474 1.090537 7.223638 11.696772 11.283713 8.274267 9.628765 9.563858 10.773519 4.497471 1.789194 1.789221 0.000000 5.879895 7.343881 5.327711 6.573367 2.016633 5.982803 3.720420 6.671773 4.255628 5.442548 6.257748 4.827423 5.087344 6.003972 6.503736 5.141798 5.858094 5.448573 3.253372 6.661258 1.090906 6.817923 7.583302 6.952228 4.486726 7.341938 5.069420 6.931568 6.323154 6.314404 7.747227 0.000000 4.408996 5.835857 4.148869 6.127628 2.094130 4.634493 2.640719 5.172624 3.943995 3.717083 4.474635 3.178735 3.935274 4.339391 4.740005 3.542567 4.929174 4.864462 2.705885 6.543172 1.092796 5.449616 6.049288 5.210406 3.082402 5.611645 3.722153 5.941313 6.210845 6.452493 7.616921 1.791021 0.000000 4.433148 5.880519 3.677910 6.103373 2.092133 4.642977 2.646565 6.731541 3.925403 4.416109 5.480101 3.973421 3.932302 5.757255 6.061296 4.742493 4.914316 4.844377 2.698677 6.518352 1.093358 6.942208 7.621594 6.098965 3.439052 7.007304 4.874495 5.926004 6.436628 6.178862 7.590929 1.790344 1.775620 0.000000 0.4165284 0.1816972 0.1600625 1 -1383.30638259 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 2.27D+02 6.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 4.10D+01 7.94D-01. 102 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 3.81D-01 8.26D-02. 102 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.62D-03 3.48D-03. 102 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 3.36D-06 1.90D-04. 88 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 4.44D-09 8.42D-06. 24 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 5.13D-12 2.28D-07. 3 vectors produced by pass 7 Test12= 2.45D-14 1.00D-09 XBig12= 5.42D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 625 with 105 vectors. Isotropic polarizability for W= 0.000000 249.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6089.100S 2018-04-26T14:19:31.000 -14.34118 -14.31031 -14.30613 -14.29164 -10.29485 -10.27376 -10.25229 -10.23468 -10.22979 -10.22725 -10.19794 -10.19646 -10.19423 -10.18739 -10.18658 -10.16483 -8.10153 -6.06640 -6.06544 -6.06529 -1.07546 -1.06794 -1.06583 -0.95455 -0.95248 -0.91981 -0.89453 -0.84505 -0.83850 -0.76845 -0.74772 -0.73839 -0.71019 -0.70101 -0.64648 -0.61615 -0.60966 -0.60535 -0.56860 -0.53738 -0.53198 -0.51459 -0.50817 -0.49017 -0.47682 -0.47257 -0.45744 -0.45622 -0.44711 -0.44116 -0.43290 -0.42256 -0.42088 -0.41816 -0.40764 -0.40635 -0.39497 -0.38297 -0.34800 -0.34565 -0.34384 -0.34263 -0.34237 -0.32604 -0.31064 -0.30261 -0.29819 -0.27723 -0.27327 -0.26873 -0.25477 -0.24770 -0.24270 -0.23863 -0.20949 -0.19482 -0.00468 -0.00192 0.01176 0.01872 0.08707 0.10038 0.12316 0.12553 0.12664 0.12983 0.13487 0.13730 0.14430 0.15139 0.15451 0.16039 0.16884 0.17189 0.17577 0.17723 0.18292 0.18891 0.19271 0.19947 0.21323 0.24580 0.25644 0.27668 0.28179 0.30183 0.31824 0.32503 0.32904 0.33772 0.35682 0.35907 0.37480 0.38987 0.40415 0.43394 0.45515 0.46159 0.50387 0.50963 0.51590 0.52793 0.53193 0.53776 0.54289 0.54713 0.55042 0.55417 0.56254 0.56910 0.58589 0.58613 0.58849 0.58987 0.59209 0.60282 0.60820 0.61939 0.62498 0.63318 0.65274 0.65974 0.66896 0.68024 0.69136 0.69724 0.70270 0.71149 0.71317 0.72939 0.75016 0.77182 0.77861 0.78865 0.80920 0.81436 0.81995 0.82599 0.83305 0.83690 0.84069 0.84937 0.85652 0.85939 0.86573 0.87018 0.88060 0.88088 0.88752 0.88944 0.89517 0.91133 0.92143 0.93509 0.94408 0.95165 0.95636 0.96606 0.98126 0.98414 0.99884 1.00326 1.01235 1.01700 1.03192 1.04244 1.05461 1.06214 1.07192 1.07597 1.08178 1.09636 1.11328 1.15160 1.15555 1.16381 1.17861 1.19600 1.21598 1.22533 1.23342 1.24421 1.25976 1.26379 1.27327 1.29922 1.31790 1.31990 1.32491 1.34691 1.35664 1.36863 1.39285 1.40008 1.40471 1.41966 1.42215 1.43925 1.44292 1.45691 1.47404 1.49025 1.50627 1.51372 1.53484 1.55454 1.56587 1.61134 1.63688 1.67198 1.70442 1.72507 1.75339 1.75575 1.76745 1.77697 1.78895 1.81016 1.81980 1.82657 1.83151 1.83404 1.85017 1.85710 1.86446 1.86860 1.88610 1.88729 1.89293 1.90723 1.91267 1.91409 1.92318 1.92771 1.93151 1.93859 1.96333 1.96595 1.97788 1.98228 1.98735 2.00293 2.01018 2.01347 2.01981 2.03378 2.03718 2.04794 2.06713 2.07393 2.08298 2.08715 2.09613 2.10456 2.12435 2.13355 2.15607 2.17044 2.17793 2.18526 2.24364 2.25101 2.27061 2.27549 2.28865 2.31190 2.32731 2.33591 2.34679 2.34882 2.35737 2.36830 2.40896 2.41049 2.44218 2.44541 2.45607 2.47040 2.47835 2.48627 2.48758 2.49465 2.50673 2.52239 2.54499 2.57098 2.57983 2.58368 2.59776 2.60037 2.60666 2.61780 2.62000 2.65544 2.65975 2.67330 2.69508 2.69784 2.70064 2.73333 2.74184 2.74996 2.75395 2.75872 2.77235 2.77722 2.78758 2.82133 2.84279 2.84699 2.85604 2.86054 2.88776 2.94716 2.99076 2.99724 3.01191 3.04945 3.06601 3.08651 3.19182 3.20186 3.21497 3.23781 3.25357 3.27135 3.28535 3.30326 3.34581 3.36176 3.41848 3.42888 3.44212 3.45171 3.50663 3.55130 3.65249 3.78940 3.83599 4.00704 4.04983 4.05174 4.07165 4.13230 4.13546 4.16903 4.19360 4.21756 4.25443 4.29138 4.32032 4.43780 4.44103 4.46429 4.47692 4.55052 4.64178 4.72780 4.80280 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 S O O O O N N N N 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 1.109702 -0.620862 -0.626857 -0.532264 -0.509037 -0.720927 -0.579244 -0.670983 -0.599507 -0.173239 -0.109016 -0.107100 0.470502 0.270389 -0.127433 -0.130182 -0.204373 0.554274 0.647441 -0.072844 -0.073519 0.283033 0.283096 0.111559 0.112872 0.101195 0.099941 0.079951 0.122535 0.122593 0.123620 0.119875 0.123849 0.120959 -1.00000 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 S O O O O N N N N C C C C C C C C C C C C 1.109702 -0.620862 -0.626857 -0.532264 -0.509037 -0.720927 -0.579244 -0.104853 -0.599507 -0.173239 0.002543 0.005771 0.470502 0.270389 -0.026238 -0.030242 -0.124422 0.554274 0.647441 0.295904 0.291165 -1.00000 255.194 15.743 219.368 -34.098 -4.156 273.359 275.705 12.342 266.394 -18.775 -3.862 332.025 -21.6766 -14.4837 -3.4898 -0.0014 0.0011 0.0016 16.8206 21.3149 34.0480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4603 20.8507 33.0619 71.6106 85.5953 103.6255 105.2283 148.8091 164.5818 167.5318 180.3190 183.5876 205.4135 231.0325 244.6778 249.9080 281.1863 296.6358 314.8269 350.1813 367.1802 381.7985 419.4630 434.8019 459.8645 490.0739 510.6477 531.6732 555.2313 569.7311 601.0060 643.6890 649.1392 683.5011 695.3451 709.2162 713.7597 724.6525 783.3970 803.6177 825.1838 828.2168 838.1142 849.2610 948.0382 966.3347 972.1431 989.7110 1020.7263 1041.6329 1062.6505 1085.2523 1088.5665 1119.4911 1132.9979 1152.2440 1173.5220 1176.4138 1199.1354 1201.9466 1208.9971 1216.1124 1223.0223 1313.4273 1322.4181 1329.6998 1369.6259 1382.6304 1430.4661 1466.7450 1471.2991 1481.1362 1485.4771 1495.9110 1502.6787 1505.7999 1511.6328 1540.0233 1559.0375 1620.6028 1623.7177 1647.7308 1663.8107 3052.9462 3054.7983 3128.5301 3128.5997 3156.8595 3160.2249 3182.8635 3183.1540 3205.7012 3219.8646 3238.7654 3569.7049 3674.8852 5.0264 4.7661 4.1194 4.4008 5.8498 3.2667 4.7211 3.1391 1.2717 1.6300 3.5540 2.9411 6.5119 4.4085 6.7416 6.1124 7.8961 6.3356 5.4065 1.0614 6.4716 4.3717 3.2516 4.6644 5.6829 4.1272 3.1383 7.3380 5.3939 1.8189 6.2390 6.7443 6.9863 7.2118 9.8257 4.5440 3.8749 6.0610 3.6815 2.1369 1.8117 2.4749 1.8403 5.4599 1.2644 6.5000 1.3009 9.2175 3.6839 7.4485 5.7989 1.6345 1.9845 3.5502 4.0616 1.1990 1.2654 1.2661 1.4706 1.4412 5.2341 2.1931 2.1833 9.6782 2.6702 1.6303 4.0892 4.3304 2.2152 2.8957 2.7173 1.0559 1.0491 1.5759 1.1920 1.2814 1.5786 2.5145 5.8341 7.0065 7.9267 2.5608 1.5249 1.0300 1.0300 1.1068 1.1068 1.1064 1.1060 1.0891 1.0892 1.0932 1.0921 1.0927 1.0482 1.0993 0.0005 0.0012 0.0027 0.0133 0.0253 0.0207 0.0308 0.0410 0.0203 0.0270 0.0681 0.0584 0.1619 0.1386 0.2378 0.2249 0.3678 0.3285 0.3157 0.0767 0.5141 0.3755 0.3371 0.5195 0.7081 0.5840 0.4822 1.2221 0.9797 0.3479 1.3278 1.6464 1.7345 1.9850 2.7991 1.3466 1.1631 1.8752 1.3312 0.8131 0.7268 1.0002 0.7616 2.3202 0.6696 3.5762 0.7243 5.3196 2.2614 4.7615 3.8581 1.1342 1.3855 2.6215 3.0719 0.9379 1.0268 1.0324 1.2459 1.2267 4.5075 1.9110 1.9241 9.8368 2.7512 1.6983 4.5195 4.8775 2.6707 3.6704 3.4657 1.3648 1.3639 2.0777 1.5859 1.7119 2.1252 3.5137 8.3549 10.8419 12.3130 4.0964 2.4872 5.6563 5.6633 6.3824 6.3829 6.4965 6.5080 6.5004 6.5022 6.6193 6.6707 6.7532 7.8697 8.7469 2.0100 3.6847 0.9864 2.0379 1.5066 0.7229 10.7865 0.2771 0.5446 0.2530 2.1440 5.2565 5.2333 0.4962 3.3331 3.1766 11.4826 6.4564 5.0546 35.7755 10.0445 2.5795 0.2419 2.1966 1.9271 103.8661 142.6096 354.0478 284.7976 205.6001 11.9435 33.4170 11.4537 225.1953 0.7230 1.6828 1.2652 35.1395 13.9744 83.5963 70.8430 92.6735 36.7432 186.8268 0.1469 28.8252 0.4037 28.5831 26.1029 71.4750 347.3089 55.7723 309.3828 257.7406 239.4091 29.2845 0.9454 2.6750 274.4839 36.3377 309.8878 591.2453 293.1935 351.4261 108.6551 19.4185 8.3574 720.6519 26.4735 133.8668 382.9738 7.0936 6.3471 56.4425 116.3502 82.9320 14.6839 97.1642 793.9993 399.5454 823.4123 65.3804 287.3668 59.6551 69.8733 37.6147 44.0021 39.0223 37.5021 15.7882 30.2620 11.9702 5.8547 5.9348 53.4036 29.7318 -0.01 -0.00 -0.06 -0.04 0.07 -0.07 -0.05 -0.06 -0.10 0.08 -0.10 -0.00 -0.15 0.16 0.03 0.02 -0.02 -0.03 -0.05 0.04 -0.00 0.12 -0.06 0.11 -0.04 0.03 0.01 0.02 -0.02 -0.01 0.01 -0.01 0.03 0.06 -0.05 -0.01 0.01 -0.02 -0.02 0.09 -0.05 0.07 0.04 -0.02 0.07 0.10 -0.06 0.03 0.05 -0.07 -0.02 0.03 -0.04 -0.00 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