Gaussian 16 GINC-WATSON GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 22-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 88 88 (6D, 7F) 6-31G(d,p) UB3LYP 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 654.4668000000001 -1 2 AuxInfo=1/0/N: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;8;9;10;11;12;13;14;15;16;17;18;2;3;4;5;6;7;1;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/rA:88nS0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6638,3.5214,1.1366;-2.4139,-3.1915,-1.1745;-1.727,-4.1955,.7735;-3.154,3.9209,.1774;2.5689,-.6877,1.9816;4.745,-1.0902,1.4485;3.0741,.5501,-1.4146;-4.0372,-.7172,-.7802;2.8776,-3.7425,1.1463;-1.9179,.1792,-.7084;-.2385,-3.7087,-.9384;-1.4119,2.4191,-.2504;3.5482,2.339,.0418;5.7935,1.4956,-.4639;-8.1271,2.4332,.2453;-8.0641,.8915,1.9026;-9.3088,2.2253,.8429;-9.3185,1.3195,1.8308;-3.7526,-3.1592,-.682;-4.7397,-3.2987,-1.8427;-3.9738,-1.874,.1189;-4.7956,-2.0327,-2.6984;-5.0439,-.7965,-1.8389;-3.2795,.4006,-.5809;1.6822,-3.153,.4944;3.3434,-2.8717,2.3214;.9647,-4.2144,-.3188;-3.7558,1.6333,-.2852;2.568,-5.1458,1.6863;4.0395,-3.8605,.1502;-1.4803,-3.7427,-.3396;-1.0493,1.1639,-.5448;-2.8038,2.7798,-.0911;3.6649,-1.48,1.866;-5.166,1.9261,-.1396;.4069,.836,-.7006;-.4382,3.4072,-.0918;1.312,1.8112,-.5412;.8715,3.1467,-.2247;8.1949,1.0276,-.6591;-5.9387,1.3186,.7643;2.7303,1.489,-.6938;7.0853,1.828,-.105;9.1835,1.9063,-1.4972;9.0365,.3419,.4694;7.7826,-.1438,-1.622;-7.3783,1.5755,.9432;4.9615,2.3212,.1312;7.2154,2.8982,.7551;-3.9233,-4.0206,-.0233;-5.7414,-3.5012,-1.444;-4.458,-4.146,-2.4785;-4.9192,-1.9404,.671;-3.1754,-1.7425,.8591;-3.8468,-1.9185,-3.2376;-5.5851,-2.1282,-3.452;-5.0171,.0891,-2.4854;-6.0452,-.8462,-1.3944;1.0103,-2.7811,1.2782;1.9836,-2.3064,-.1334;4.2369,-3.3265,2.7642;2.5515,-2.8646,3.0795;.6329,-5.0663,.2795;1.5909,-4.5889,-1.1344;1.6583,-5.0963,2.2924;2.4891,-5.86,.8619;3.4088,-5.4517,2.3184;4.2009,-2.8947,-.3356;4.9332,-4.1781,.6958;3.7826,-4.6103,-.6031;-1.5931,-.7554,-.9341;-.1654,-3.296,-1.8633;-5.5635,2.699,-.7918;.6751,-.1887,-.9338;-.7676,4.4169,.1289;1.5697,3.9708,-.141;-5.513,.5728,1.4317;9.6294,2.6974,-.8835;8.6607,2.3895,-2.3309;10.0028,1.3074,-1.9107;9.4777,1.0853,1.1431;8.4058,-.32,1.0746;9.856,-.2553,.0539;7.1285,-.8566,-1.1061;7.2326,.2424,-2.488;8.6556,-.6926,-1.9925;3.1417,3.0496,.6423;8.1133,3.3354,1.1685; g16 Output=mol.log NProcShared=12 Mem=64Gb 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 NEW-compound 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 21 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 32 35 35 36 36 37 37 38 38 39 40 40 40 40 41 41 43 44 44 44 45 45 45 46 46 46 49 48 49 19 31 31 33 34 34 42 21 23 24 25 26 29 30 24 32 71 27 31 72 32 33 37 42 48 87 43 48 17 47 18 47 18 20 21 50 22 51 52 53 54 23 55 56 57 58 28 27 59 60 34 61 62 63 64 33 35 65 66 67 68 69 70 36 41 73 38 74 39 75 39 42 76 43 44 45 46 47 77 49 78 79 80 81 82 83 84 85 86 88 1.716 1.715 1.4268 1.3684 1.2267 1.2235 1.3573 1.2218 1.2326 1.4665 1.4631 1.365 1.4837 1.535 1.5352 1.535 1.3854 1.3232 1.0148 1.4448 1.3791 1.0154 1.3393 1.4467 1.3963 1.3902 1.4162 1.0153 1.3813 1.3145 1.3404 1.3354 1.3274 1.3633 1.3403 1.53 1.5304 1.0977 1.5291 1.097 1.0961 1.0968 1.0966 1.526 1.0973 1.0956 1.0968 1.0967 1.3542 1.5175 1.0973 1.0962 1.4992 1.096 1.0963 1.0926 1.0943 1.5028 1.4476 1.0942 1.0936 1.0955 1.0931 1.0942 1.0935 1.5008 1.3353 1.0866 1.34 1.0846 1.342 1.0848 1.4414 1.4624 1.0833 1.4761 1.5658 1.5659 1.5714 1.4732 1.0876 1.3791 1.096 1.0963 1.0959 1.096 1.0964 1.0958 1.0964 1.0962 1.0957 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 48 19 21 21 23 25 25 25 26 26 29 24 24 32 27 27 31 32 32 33 42 42 48 43 17 18 15 16 2 2 2 20 20 21 19 19 19 22 22 51 8 8 8 19 19 53 20 20 20 23 23 55 8 8 8 22 22 57 8 8 10 9 9 9 27 27 59 9 9 9 34 34 61 11 11 11 25 25 63 24 24 33 9 9 9 65 65 66 9 9 9 68 68 69 2 2 3 10 10 12 4 4 12 5 5 6 28 28 41 32 32 38 12 12 39 36 36 39 37 37 38 43 43 43 44 44 45 35 35 47 7 7 13 14 14 40 40 40 40 78 78 79 40 40 40 81 81 82 40 40 40 84 84 85 15 15 16 1 1 13 1 1 43 1 2 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 48 48 48 49 49 49 49 31 23 24 24 26 29 30 29 30 30 32 71 71 31 72 72 33 37 37 48 87 87 48 47 47 18 17 20 21 50 21 50 50 22 51 52 51 52 52 19 53 54 53 54 54 23 55 56 55 56 56 22 57 58 57 58 58 10 28 28 27 59 60 59 60 60 34 61 62 61 62 62 25 63 64 63 64 64 33 35 35 65 66 67 66 67 67 68 69 70 69 70 70 3 11 11 12 36 36 12 28 28 6 26 26 41 73 73 38 74 74 39 75 75 39 42 42 38 76 76 44 45 46 45 46 46 47 77 77 13 38 38 40 49 49 78 79 80 79 80 80 81 82 83 82 83 83 84 85 86 85 86 86 16 41 41 13 14 14 43 88 88 89.1855 116.018 115.5081 122.1706 122.1387 110.821 110.8088 110.8103 108.089 108.1016 108.0985 120.9887 118.8294 120.1815 123.7157 118.2247 118.0565 121.2232 119.9606 118.8161 127.7954 120.3548 111.7781 108.8534 99.3063 105.9947 116.0906 104.5331 109.9618 109.5889 109.5885 112.3533 106.4594 108.813 111.8775 109.2822 110.1633 108.8352 108.9528 107.6256 110.3551 108.6087 110.5306 109.7046 110.4078 107.1597 111.1906 109.2417 109.8221 109.4611 109.9247 107.1078 109.8478 111.4662 109.7187 108.5502 109.8861 107.3266 113.6565 125.5957 120.7478 109.7854 108.3091 109.6908 109.2885 111.3019 108.4017 111.0487 108.7397 108.292 109.4572 111.0356 108.1907 112.2577 104.7646 106.0635 113.2973 111.6048 108.3644 119.9902 123.2785 116.7313 108.7324 110.2651 107.6639 112.7753 109.3359 107.9379 109.4056 108.4807 108.7799 110.945 109.535 109.6561 124.4086 109.8465 125.7449 123.1554 117.4848 119.3598 122.1484 123.9569 113.8947 123.8269 110.0499 126.1233 122.6672 116.0947 121.2113 118.9488 117.949 123.1015 122.1388 118.0376 119.8149 119.6019 118.8366 121.5615 119.9899 118.2733 121.6549 111.7913 111.7731 115.9124 106.9864 104.8327 104.8441 124.632 120.0565 115.3112 127.6676 119.9572 112.3752 118.3578 115.9122 125.73 111.2354 110.6889 111.549 107.5589 107.5525 108.087 111.2438 110.6701 111.5502 107.5625 107.5582 108.0875 110.6609 110.6774 111.8091 107.5448 107.9876 108.0043 114.0754 126.6154 119.3089 115.8884 116.4547 127.6568 109.5942 121.2985 129.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 49 49 48 48 31 31 31 19 19 23 23 23 24 24 24 21 21 21 24 24 24 21 21 23 23 26 26 26 29 29 29 30 30 30 25 25 25 29 29 29 30 30 30 25 25 25 26 26 26 30 30 30 25 25 25 26 26 26 29 29 29 32 32 71 71 24 24 71 71 31 31 31 72 72 72 27 27 72 72 33 33 37 37 32 32 37 37 32 32 33 33 48 48 87 87 42 42 87 87 48 48 43 43 47 17 17 47 18 18 15 2 2 2 21 21 21 50 50 50 2 2 2 20 20 20 50 50 50 19 19 19 51 51 51 52 52 52 20 20 20 55 55 55 56 56 56 8 8 10 10 9 9 9 59 59 59 60 60 60 9 9 61 61 62 62 24 24 35 35 24 24 33 33 10 10 12 12 28 28 73 73 32 32 74 74 12 12 75 75 36 36 42 42 36 36 39 39 44 44 45 45 46 46 43 43 43 45 45 45 46 46 46 43 43 43 44 44 44 46 46 46 43 43 43 44 44 44 45 45 45 35 35 77 77 14 14 40 40 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 28 28 32 32 32 32 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 41 41 41 41 43 43 43 43 48 48 49 49 19 19 19 31 31 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 24 24 24 24 32 32 32 32 27 27 27 27 27 27 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 42 42 42 42 48 48 48 48 43 43 48 48 17 47 47 18 47 47 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 28 28 28 28 27 27 27 27 27 27 27 27 27 34 34 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 41 41 41 41 38 38 38 38 39 39 39 39 39 39 39 39 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 47 47 47 47 49 49 49 49 13 14 43 88 20 21 50 3 11 19 53 54 19 53 54 22 57 58 22 57 58 10 28 10 28 27 59 60 27 59 60 27 59 60 34 61 62 34 61 62 34 61 62 65 66 67 65 66 67 65 66 67 68 69 70 68 69 70 68 69 70 8 28 8 28 12 36 12 36 25 63 64 25 63 64 2 3 2 3 10 36 10 36 4 28 4 28 39 75 39 75 7 38 7 38 1 14 1 14 40 49 1 13 18 16 41 17 15 41 16 22 51 52 22 51 52 22 51 52 8 53 54 8 53 54 8 53 54 23 55 56 23 55 56 23 55 56 8 57 58 8 57 58 8 57 58 33 35 33 35 11 63 64 11 63 64 11 63 64 5 6 5 6 5 6 4 12 4 12 41 73 41 73 38 74 38 74 47 77 47 77 39 42 39 42 38 76 38 76 37 76 37 76 7 13 7 13 14 49 14 49 14 49 78 79 80 78 79 80 78 79 80 81 82 83 81 82 83 81 82 83 84 85 86 84 85 86 84 85 86 15 16 15 16 1 88 1 88 179.996 0.0016 -0.0004 -179.9968 -148.0268 88.0044 -31.3333 0.004 -179.989 55.8876 -64.403 178.3054 -128.928 110.7814 -6.5102 -58.2308 -178.5873 62.669 126.5832 6.2267 -112.517 65.1546 -114.8696 -119.979 59.9968 -160.7286 -41.4667 76.6702 -40.7358 78.526 -163.3371 79.2619 -161.4763 -43.3394 -58.3934 -178.888 63.7671 -179.9975 59.5079 -57.837 63.2207 -57.2738 -174.6187 -50.8847 73.2369 -169.2384 70.727 -165.1515 -47.6268 -172.4893 -48.3678 69.1569 51.7861 172.9404 -67.8337 -69.8347 51.3196 170.5455 173.3898 -65.4559 53.77 179.9873 0.0103 0.205 -179.7721 0.0108 179.984 179.7902 -0.2366 -90.0058 33.3474 147.8631 89.3442 -147.3026 -32.7869 -179.993 0.0141 0.6561 -179.3369 -0.0235 -179.9963 179.9815 0.0088 -179.9821 0.0149 0.0128 -179.9901 0.0041 178.931 -179.991 -1.064 0.0162 179.9869 -176.6383 3.3325 179.9969 -0.0094 -3.1117 176.882 179.9788 0.002 -0.0023 -179.996 -0.0227 0.0114 179.8082 -0.0156 0.0026 -179.8103 0.0255 -72.1517 167.2473 49.2001 50.195 -70.406 171.5469 169.2122 48.6113 -69.4359 72.2129 -168.1569 -50.2769 -50.3446 69.2855 -172.8345 -167.9734 -48.3433 69.5367 -52.1538 68.7631 -174.042 68.707 -170.3761 -53.1812 -174.2019 -53.285 63.9099 54.6061 176.7139 -66.1928 -66.1819 55.9259 173.0193 176.4346 -61.4576 55.6357 -179.9914 0.0142 -0.0173 179.9883 177.8546 59.4271 -63.2212 59.1952 -59.2323 178.1193 -60.5034 -178.9309 58.4207 91.8421 -88.1697 -148.0888 31.8993 -28.7094 151.2788 -179.9981 0.005 -0.0033 179.9997 59.3327 -122.5289 -120.6619 57.4766 179.9992 -0.2967 -0.0265 179.6776 -179.5341 0.2366 2.4207 -177.8086 0.0303 -179.9896 -179.6577 0.3224 -0.0002 176.7646 -178.9086 -2.1438 -0.018 -176.6707 -179.9976 3.3498 26.9801 -152.9931 -153.0401 26.9866 120.1237 -59.902 -119.9765 59.9978 0.0741 -179.9516 60.1941 -59.3255 -179.7188 -62.4776 178.0028 57.6094 -173.4554 67.025 -53.3684 -60.1863 59.331 179.7129 62.4968 -177.986 -57.604 173.4666 -67.0161 53.3658 -59.5311 59.5911 -179.9538 176.7163 -64.1615 56.2936 64.2068 -176.671 -56.2159 0.219 -179.9938 -179.5615 0.2257 -0.0009 179.9952 -179.9757 0.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 88 1.00e+00 60 T Berny optimization. local minimum Step number 139 out of a maximum of 503 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00200 0.00220 0.00249 0.00288 0.00301 0.00330 0.00380 0.00395 0.00425 0.00564 0.00590 0.00605 0.00684 0.00812 0.00938 0.01033 0.01121 0.01253 0.01317 0.01346 0.01496 0.01506 0.01661 0.01696 0.01749 0.01803 0.01841 0.01876 0.01883 0.01926 0.01950 0.02027 0.02079 0.02088 0.02135 0.02186 0.02198 0.02368 0.02448 0.02533 0.02534 0.02639 0.02880 0.03048 0.03317 0.03503 0.03741 0.03860 0.04132 0.04177 0.04224 0.04409 0.04517 0.04820 0.04848 0.04853 0.04954 0.04994 0.05036 0.05179 0.05309 0.05333 0.05392 0.05427 0.05466 0.05472 0.05560 0.05597 0.05606 0.05669 0.05756 0.05849 0.05874 0.05943 0.05999 0.06097 0.06152 0.06217 0.06374 0.06459 0.06726 0.06811 0.07082 0.07519 0.07910 0.08166 0.08218 0.08350 0.08878 0.08976 0.09206 0.09348 0.09493 0.09556 0.09777 0.10237 0.12115 0.12444 0.12650 0.13413 0.13973 0.14652 0.15005 0.15425 0.15632 0.15696 0.15737 0.15816 0.15928 0.15935 0.15954 0.15978 0.16003 0.16008 0.16015 0.16028 0.16044 0.16048 0.16079 0.16091 0.16132 0.16194 0.16214 0.16324 0.16491 0.16727 0.16826 0.17121 0.17367 0.17721 0.18476 0.21746 0.21904 0.22054 0.22373 0.22687 0.23008 0.23068 0.23471 0.23616 0.23774 0.23920 0.24432 0.24496 0.24781 0.24894 0.24985 0.25101 0.25161 0.25247 0.25339 0.25552 0.25871 0.26081 0.26455 0.26629 0.27110 0.27697 0.27956 0.28151 0.28609 0.28683 0.29010 0.29071 0.29621 0.29696 0.30134 0.30281 0.31114 0.31902 0.32306 0.32574 0.33160 0.33573 0.33915 0.33979 0.33991 0.34002 0.34018 0.34032 0.34053 0.34075 0.34090 0.34104 0.34113 0.34121 0.34138 0.34144 0.34146 0.34151 0.34171 0.34190 0.34239 0.34256 0.34319 0.34322 0.34342 0.34375 0.34402 0.34495 0.34513 0.34560 0.34774 0.34843 0.35197 0.35230 0.35428 0.35482 0.35568 0.35587 0.35622 0.35895 0.35954 0.36292 0.36402 0.37498 0.37624 0.38004 0.38421 0.39660 0.40218 0.41051 0.43469 0.43995 0.44882 0.45272 0.45457 0.45964 0.46092 0.46765 0.46970 0.47962 0.48109 0.48697 0.49350 0.50505 0.51319 0.52693 0.53376 0.53757 0.54448 0.56266 0.57582 0.57660 0.58807 0.59979 0.60611 0.62937 0.65585 0.69574 0.91236 0.93114 0.94860 0.97959 1.15285 1.59822 9.22891 -6.00237452e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 3.36159 3.29875 2.76091 2.58493 2.30772 2.33060 2.35968 2.37592 2.33650 2.77401 2.78580 2.59990 2.87837 2.89386 2.84458 2.85038 2.59557 2.60649 1.92058 2.74549 2.56430 1.90762 2.63253 2.69597 2.64914 2.66357 2.60756 1.90647 2.62715 2.45641 2.53692 2.55055 2.53772 2.55211 2.51063 2.89283 2.88980 2.06229 2.90168 2.07384 2.06729 2.07350 2.06201 2.90289 2.07101 2.06953 2.05642 2.07391 2.64060 2.90524 2.06338 2.05946 2.95676 2.06370 2.06241 2.06143 2.06271 2.75307 2.75658 2.05890 2.05702 2.05867 2.05465 2.06023 2.05735 2.58915 2.55672 2.05161 2.69066 2.04675 2.56555 2.03846 2.70512 2.75404 2.04922 2.87837 2.90820 2.92222 2.92045 2.74898 2.05091 2.57874 2.06958 2.06944 2.06827 2.07007 2.06512 2.07127 2.06469 2.07026 2.07084 2.03862 1.53597 2.03195 1.98235 2.12863 2.11056 1.88430 1.92961 1.94862 1.88284 1.91504 1.90225 2.17839 2.04109 2.03270 2.11790 2.08734 2.07790 2.15078 2.05908 2.07314 2.23195 2.03594 2.00918 1.94679 1.82722 1.82814 1.91449 1.91165 1.92304 1.86412 1.88086 1.93919 1.93815 1.91614 1.95229 1.87376 1.91108 1.91645 1.94315 1.86372 1.98126 1.87599 1.91897 1.87241 1.94104 1.86896 1.94657 1.91906 1.92023 1.90430 1.90126 1.87072 1.92542 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 3.36159 3.29875 2.76091 2.58493 2.30772 2.33060 2.35968 2.37592 2.33650 2.77401 2.78580 2.59990 2.87837 2.89386 2.84458 2.85038 2.59557 2.60649 1.92058 2.74549 2.56430 1.90762 2.63253 2.69597 2.64914 2.66357 2.60756 1.90647 2.62715 2.45641 2.53692 2.55055 2.53772 2.55211 2.51063 2.89283 2.88980 2.06229 2.90168 2.07384 2.06729 2.07350 2.06201 2.90289 2.07101 2.06953 2.05642 2.07391 2.64060 2.90524 2.06338 2.05946 2.95676 2.06370 2.06241 2.06143 2.06271 2.75307 2.75658 2.05890 2.05702 2.05867 2.05465 2.06023 2.05735 2.58915 2.55672 2.05161 2.69066 2.04675 2.56555 2.03846 2.70512 2.75404 2.04922 2.87837 2.90820 2.92222 2.92045 2.74898 2.05091 2.57874 2.06958 2.06944 2.06827 2.07007 2.06512 2.07127 2.06469 2.07026 2.07084 2.03862 1.53597 2.03195 1.98235 2.12863 2.11056 1.88430 1.92961 1.94862 1.88284 1.91504 1.90225 2.17839 2.04109 2.03270 2.11790 2.08734 2.07790 2.15078 2.05908 2.07314 2.23194 2.03594 2.00919 1.94679 1.82722 1.82814 1.91449 1.91165 1.92304 1.86412 1.88086 1.93919 1.93815 1.91614 1.95229 1.87376 1.91108 1.91645 1.94315 1.86372 1.98126 1.87599 1.91897 1.87241 1.94104 1.86896 1.94657 1.91906 1.92023 1.90430 1.90126 1.87072 1.92542 1.90262 1.89463 1.93939 1.92284 1.87773 2.01734 2.17630 2.08947 2.01694 1.84839 1.83786 1.90848 1.93555 1.91247 2.06375 1.85143 1.85454 1.89780 1.90179 1.88776 1.91112 1.87095 1.88943 1.95319 1.94311 1.89357 2.06650 2.21596 1.99939 1.90274 1.91496 1.89272 1.92430 1.91983 1.90899 1.87351 1.88215 1.90690 1.92927 1.96048 1.90952 2.16465 1.93092 2.18762 2.02262 2.13914 2.12066 2.06131 2.17879 2.04195 2.26243 1.93982 2.08088 2.26133 1.97317 2.04595 2.11876 2.08228 2.08214 2.12217 1.98689 2.17410 2.02457 2.05271 2.20581 2.12051 2.03187 2.13038 1.93376 1.90661 1.90571 1.90502 1.90823 1.90427 2.16758 2.11347 2.00195 2.12662 2.14400 2.01252 2.06824 2.01050 2.20444 1.94846 1.94758 1.91632 1.88878 1.87852 1.88161 1.93706 1.94755 1.91684 1.89901 1.88372 1.87757 1.93745 1.93874 1.91901 1.89440 1.88843 1.88424 1.94328 2.20000 2.13991 2.05809 1.99833 2.22647 1.93314 2.09285 2.25719 -3.10827 0.00900 -0.00895 3.12867 -1.51894 2.65614 0.59820 -0.11133 3.02836 0.95813 -1.10965 -3.13828 -1.81611 2.39930 0.37067 -0.98271 -3.11678 1.12577 1.79576 -0.33832 -2.37896 0.49436 -2.63389 -2.25342 0.90151 3.07564 -1.09205 0.93342 -1.15168 0.96382 2.98929 0.96922 3.08473 -1.17299 -1.07481 3.07388 1.06751 3.12266 0.98817 -1.01820 1.05247 -1.08202 -3.08839 -0.96890 1.14004 -3.05902 1.08787 -3.08638 -1.00226 -3.11697 -1.00804 1.07609 1.01043 3.08946 -1.11977 -1.07793 1.00110 3.07504 -3.13609 -1.05706 1.01689 3.13278 -0.02145 0.26639 -2.88783 -0.10641 3.07634 2.76116 -0.33927 -1.66125 0.46105 2.50057 1.49082 -2.67006 -0.63054 3.11797 -0.02555 -0.03404 3.10562 0.09214 -3.09014 -3.07058 0.03033 3.13426 0.04144 0.01395 -3.07888 -0.02514 3.10987 3.09630 -0.05188 0.11077 -3.04057 -2.90555 0.22629 -2.94701 0.22252 0.07094 -3.04273 -3.14027 -0.00093 -0.00636 3.10811 0.00007 0.00060 -3.14126 0.00103 -0.00101 3.14083 -0.00071 -1.19757 2.98211 0.96504 0.86490 -1.23861 3.02751 3.00300 0.89949 -1.11758 1.21764 -2.99571 -0.95728 -0.88012 1.18971 -3.05505 -3.03090 -0.96106 1.07736 -0.92156 1.19331 -3.03338 1.15689 -3.01143 -0.95493 -3.06605 -0.95119 1.10531 0.96135 3.07364 -1.13016 -1.16208 0.95020 3.02959 3.08420 -1.08670 0.99269 -2.99386 0.20644 0.16159 -2.92130 3.00030 0.92829 -1.19418 0.91751 -1.15450 3.00622 -1.19336 3.01781 0.89534 3.05886 -0.09251 -1.11345 2.01836 0.94049 -2.21089 3.02552 -0.16849 -0.16763 2.92154 0.31201 -2.91239 -2.77281 0.28597 3.09155 -0.04731 -0.00662 3.13771 3.08083 -0.03851 0.02494 -3.09441 -0.02174 3.13335 3.11712 -0.01098 -0.00384 3.10710 -3.13811 -0.02717 0.02693 -3.08228 -3.12952 0.04446 0.12476 -3.00698 -3.00176 0.14968 3.06456 -0.07451 -1.11935 2.02477 0.96189 -2.17717 1.07342 -1.04271 -3.12789 -1.02680 3.14026 1.05507 -3.10859 1.05847 -1.02672 -1.00714 1.11409 -3.08863 1.10967 -3.05229 -0.97182 -3.08927 -0.96804 1.11242 -1.05775 1.05183 3.13644 3.10719 -1.06641 1.01820 1.02494 3.13452 -1.06406 0.02053 -3.12135 3.14115 -0.00073 0.00772 -3.12942 -3.13632 0.00972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000036 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.897159e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 21 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 32 35 35 36 36 37 37 38 38 39 40 40 40 40 41 41 43 44 44 44 45 45 45 46 46 46 49 48 49 19 31 31 33 34 34 42 21 23 24 25 26 29 30 24 32 71 27 31 72 32 33 37 42 48 87 43 48 17 47 18 47 18 20 21 50 22 51 52 53 54 23 55 56 57 58 28 27 59 60 34 61 62 63 64 33 35 65 66 67 68 69 70 36 41 73 38 74 39 75 39 42 76 43 44 45 46 47 77 49 78 79 80 81 82 83 84 85 86 88 1.7789 1.7456 1.461 1.3679 1.2212 1.2333 1.2487 1.2573 1.2364 1.4679 1.4742 1.3758 1.5232 1.5314 1.5053 1.5084 1.3735 1.3793 1.0163 1.4528 1.357 1.0095 1.3931 1.4266 1.4019 1.4095 1.3799 1.0089 1.3902 1.2999 1.3425 1.3497 1.3429 1.3505 1.3286 1.5308 1.5292 1.0913 1.5355 1.0974 1.094 1.0972 1.0912 1.5361 1.0959 1.0951 1.0882 1.0975 1.3973 1.5374 1.0919 1.0898 1.5646 1.0921 1.0914 1.0909 1.0915 1.4569 1.4587 1.0895 1.0885 1.0894 1.0873 1.0902 1.0887 1.3701 1.353 1.0857 1.4238 1.0831 1.3576 1.0787 1.4315 1.4574 1.0844 1.5232 1.539 1.5464 1.5454 1.4547 1.0853 1.3646 1.0952 1.0951 1.0945 1.0954 1.0928 1.0961 1.0926 1.0955 1.0958 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 48 19 21 21 23 25 25 25 26 26 29 24 24 32 27 27 31 32 32 33 42 42 48 43 17 18 15 16 2 2 2 20 20 21 19 19 19 22 22 51 8 8 8 19 19 53 20 20 20 23 23 55 8 8 8 22 22 57 8 8 10 9 9 9 27 27 59 9 9 9 34 34 61 11 11 11 25 25 63 24 24 33 9 9 9 65 65 66 9 9 9 68 68 69 2 2 3 10 10 12 4 4 12 5 5 6 28 28 41 32 32 38 12 12 39 36 36 39 37 37 38 43 43 43 44 44 45 35 35 47 7 7 13 14 14 40 40 40 40 78 78 79 40 40 40 81 81 82 40 40 40 84 84 85 15 15 16 1 1 13 1 1 43 1 2 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 48 48 48 49 49 49 49 31 23 24 24 26 29 30 29 30 30 32 71 71 31 72 72 33 37 37 48 87 87 48 47 47 18 17 20 21 50 21 50 50 22 51 52 51 52 52 19 53 54 53 54 54 23 55 56 55 56 56 22 57 58 57 58 58 10 28 28 27 59 60 59 60 60 34 61 62 61 62 62 25 63 64 63 64 64 33 35 35 65 66 67 66 67 67 68 69 70 69 70 70 3 11 11 12 36 36 12 28 28 6 26 26 41 73 73 38 74 74 39 75 75 39 42 42 38 76 76 44 45 46 45 46 46 47 77 77 13 38 38 40 49 49 78 79 80 79 80 80 81 82 83 82 83 83 84 85 86 85 86 86 16 41 41 13 14 14 43 88 88 88.0047 116.4223 113.5802 121.9613 120.926 107.9625 110.5583 111.6479 107.8786 109.7236 108.9911 124.8123 116.946 116.4649 121.3469 119.5957 119.0547 123.2307 117.9764 118.7822 127.881 116.6509 115.1178 111.5428 104.6922 104.7446 109.692 109.5296 110.1822 106.8065 107.7653 111.1076 111.0478 109.7867 111.8582 107.3587 109.4967 109.8045 111.3345 106.7834 113.518 107.4864 109.9486 107.2813 111.2133 107.0837 111.5304 109.9541 110.0208 109.1082 108.9341 107.1846 110.3184 109.0122 108.5541 111.1188 110.1708 107.5861 115.5852 124.6926 119.7178 115.5623 105.9052 105.3018 109.3478 110.8987 109.5764 118.2444 106.0792 106.2572 108.7362 108.9644 108.1604 109.499 107.1978 108.2565 111.9096 111.3323 108.4937 118.4016 126.9654 114.5568 109.0191 109.7189 108.4451 110.2544 109.9982 109.3768 107.3443 107.8394 109.2572 110.5391 112.3272 109.4075 124.0255 110.6333 125.3411 115.8878 122.5639 121.5051 118.1045 124.8352 116.9951 129.6276 111.1436 119.2259 129.5644 113.0543 117.2245 121.3963 119.3059 119.2976 121.5912 113.8406 124.567 115.9993 117.6118 126.3838 121.4961 116.4178 122.0618 110.7964 109.2408 109.1891 109.1497 109.3334 109.1069 124.1931 121.0928 114.7031 121.8465 122.8423 115.3087 118.5015 115.193 126.3053 111.6383 111.5881 109.7971 108.2193 107.631 107.8085 110.9853 111.5865 109.8269 108.8053 107.9293 107.5771 111.0077 111.0818 109.9512 108.5409 108.1991 107.9592 111.3416 126.0506 122.6078 117.9198 114.4957 127.5674 110.7605 119.9117 129.3273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 49 49 48 48 31 31 31 19 19 23 23 23 24 24 24 21 21 21 24 24 24 21 21 23 23 26 26 26 29 29 29 30 30 30 25 25 25 29 29 29 30 30 30 25 25 25 26 26 26 30 30 30 25 25 25 26 26 26 29 29 29 32 32 71 71 24 24 71 71 31 31 31 72 72 72 27 27 72 72 33 33 37 37 32 32 37 37 32 32 33 33 48 48 87 87 42 42 87 87 48 48 43 43 47 17 17 47 18 18 15 2 2 2 21 21 21 50 50 50 2 2 2 20 20 20 50 50 50 19 19 19 51 51 51 52 52 52 20 20 20 55 55 55 56 56 56 8 8 10 10 9 9 9 59 59 59 60 60 60 9 9 61 61 62 62 24 24 35 35 24 24 33 33 10 10 12 12 28 28 73 73 32 32 74 74 12 12 75 75 36 36 42 42 36 36 39 39 44 44 45 45 46 46 43 43 43 45 45 45 46 46 46 43 43 43 44 44 44 46 46 46 43 43 43 44 44 44 45 45 45 35 35 77 77 14 14 40 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 28 28 32 32 32 32 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 41 41 41 41 43 43 43 48 48 49 49 19 19 19 31 31 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 24 24 24 24 32 32 32 32 27 27 27 27 27 27 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 42 42 42 42 48 48 48 48 43 43 48 48 17 47 47 18 47 47 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 28 28 28 28 27 27 27 27 27 27 27 27 27 34 34 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 41 41 41 41 38 38 38 38 39 39 39 39 39 39 39 39 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 47 47 47 47 49 49 49 13 14 43 88 20 21 50 3 11 19 53 54 19 53 54 22 57 58 22 57 58 10 28 10 28 27 59 60 27 59 60 27 59 60 34 61 62 34 61 62 34 61 62 65 66 67 65 66 67 65 66 67 68 69 70 68 69 70 68 69 70 8 28 8 28 12 36 12 36 25 63 64 25 63 64 2 3 2 3 10 36 10 36 4 28 4 28 39 75 39 75 7 38 7 38 1 14 1 14 40 49 1 13 18 16 41 17 15 41 16 22 51 52 22 51 52 22 51 52 8 53 54 8 53 54 8 53 54 23 55 56 23 55 56 23 55 56 8 57 58 8 57 58 8 57 58 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2.3741 0.7991 -176.4066 -1.4401 178.1825 177.405 -2.9724 6.3464 -174.2119 -166.4762 12.9655 -168.8512 12.749 4.0645 -174.3353 -179.924 -0.053 -0.3647 178.0816 0.0041 0.0342 -179.9809 0.0593 -0.058 179.9565 -0.0409 -68.6156 170.8623 55.2927 49.5552 -70.9669 173.4635 172.059 51.5369 -64.0327 69.7656 -171.6415 -54.8483 -50.4274 68.1654 -175.0414 -173.6578 -55.0649 61.7283 -52.8014 68.3714 -173.7998 66.285 -172.5422 -54.7133 -175.6718 -54.499 63.3298 55.0816 176.1067 -64.7534 -66.5825 54.4427 173.5825 176.7117 -62.2631 56.8767 -171.5354 11.8281 9.2585 -167.378 171.9045 53.1868 -68.4216 52.5695 -66.1482 172.2434 -68.3746 172.9077 51.2993 175.26 -5.3003 -63.796 115.6437 53.886 -126.6743 173.3496 -9.6536 -9.6047 167.3921 17.8769 -166.8677 -158.8703 16.3851 177.1325 -2.711 -0.379 179.7775 176.5188 -2.2063 1.4287 -177.2964 -1.2457 179.5276 178.5978 -0.6289 -0.2198 178.024 -179.8006 -1.5568 1.5427 -176.6014 -179.3084 2.5475 7.1483 -172.2873 -171.9885 8.576 175.5866 -4.2685 -64.1338 116.0111 55.1125 -124.7426 61.5026 -59.7426 -179.215 -58.8313 179.9235 60.4512 -178.1092 60.6456 -58.8268 -57.7048 63.8326 -176.9656 63.5795 -174.883 -55.6813 -177.0021 -55.4647 63.7371 -60.6046 60.2657 179.7047 178.0292 -61.1006 58.3384 58.7248 179.595 -60.966 1.1764 -178.8403 179.9746 -0.042 0.4425 -179.3024 -179.6982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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Gaussian 16 GINC-WATSON GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654.4668000000001 AuxInfo=1/0/N: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;8;9;10;11;12;13;14;15;16;17;18;2;3;4;5;6;7;1;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/rA:88nS0O0O0O0O0O0O0N0N0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6321,4.525,-.3461;-2.0555,-2.4854,.0634;-1.3267,-4.5834,.6105;-3.342,3.8096,-1.7945;5.7259,-2.527,1.8624;4.762,-2.3176,-.1795;2.8957,.838,.3769;-4.2608,-.4798,.1985;3.2718,-4.7908,.2294;-2.1312,.436,.004;-.0786,-3.1946,-.7174;-1.6483,2.5192,-.9697;3.4075,2.9701,-.3626;5.5625,1.9345,-.1091;-8.1472,3.3901,-.8232;-8.7819,1.9074,.7167;-9.447,3.5653,-.5365;-9.8259,2.6827,.3814;-3.3349,-2.7511,.7169;-4.3232,-3.3564,-.2832;-3.8441,-1.4124,1.2528;-4.7488,-2.3401,-1.3527;-5.2683,-1.0402,-.7202;-3.4841,.5933,-.1731;2.1259,-3.7906,.1487;4.2984,-4.2532,1.2305;1.0322,-4.1165,-.8814;-3.9805,1.7943,-.6868;2.7796,-6.1185,.7401;3.9284,-4.9942,-1.1133;-1.1603,-3.5193,.0348;-1.1802,1.3835,-.3127;-3.0322,2.7686,-1.2103;4.9892,-2.8842,.9196;-5.3716,2.233,-.7032;.1526,1.2078,-.0477;-.708,3.4703,-1.3899;1.1206,2.1757,-.4396;.6182,3.316,-1.1443;7.9553,1.2209,.0874;-6.4241,1.7879,.021;2.5143,1.9102,-.1066;6.901,2.3084,-.0731;9.3719,1.8152,-.0048;7.7796,.5401,1.4647;7.7699,.1653,-1.026;-7.759,2.3631,-.0381;4.7828,2.9649,-.2511;7.1334,3.6478,-.1915;-3.1492,-3.4347,1.547;-5.2016,-3.6885,.2846;-3.8834,-4.2499,-.7359;-4.7242,-1.6232,1.8732;-3.1032,-.9379,1.8981;-3.9002,-2.1071,-2.006;-5.5353,-2.7672,-1.9839;-5.5036,-.3,-1.4824;-6.1873,-1.2361,-.1533;1.6849,-3.7598,1.1471;2.5955,-2.8325,-.0728;5.0682,-5.0229,1.3172;3.7812,-4.1799,2.1888;.6367,-5.1247,-.7501;1.4072,-4.0219,-1.9021;2.2831,-5.9684,1.6982;2.0882,-6.555,.0216;3.6368,-6.7793,.8642;4.2779,-4.0226,-1.4537;4.768,-5.6757,-.9747;3.2107,-5.4395,-1.8002;-1.794,-.5101,.159;-.0534,-2.2966,-1.1779;-5.5399,3.0887,-1.3498;.477,.3127,.4685;-1.1395,4.3063,-1.9177;1.2741,4.0858,-1.5356;-6.3156,.9647,.7199;9.5558,2.546,.7899;9.5402,2.3077,-.9684;10.1155,1.0189,.0985;7.8525,1.2721,2.2764;6.8181,.026,1.5393;8.5672,-.2077,1.613;6.7833,-.3001,-.9641;7.881,.6157,-2.0185;8.5263,-.6213,-.9253;2.9969,3.8712,-.5556;8.0714,4.1806,-.203; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 21 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 32 35 35 36 36 37 37 38 38 39 40 40 40 40 41 41 43 44 44 44 45 45 45 46 46 46 49 48 49 19 31 31 33 34 34 42 21 23 24 25 26 29 30 24 32 71 27 31 72 32 33 37 42 48 87 43 48 17 47 18 47 18 20 21 50 22 51 52 53 54 23 55 56 57 58 28 27 59 60 34 61 62 63 64 33 35 65 66 67 68 69 70 36 41 73 38 74 39 75 39 42 76 43 44 45 46 47 77 49 78 79 80 81 82 83 84 85 86 88 1.7789 1.7456 1.461 1.3679 1.2212 1.2333 1.2487 1.2573 1.2364 1.4679 1.4742 1.3758 1.5232 1.5314 1.5053 1.5084 1.3735 1.3793 1.0163 1.4528 1.357 1.0095 1.3931 1.4266 1.4019 1.4095 1.3799 1.0089 1.3902 1.2999 1.3425 1.3497 1.3429 1.3505 1.3286 1.5308 1.5292 1.0913 1.5355 1.0974 1.094 1.0972 1.0912 1.5361 1.0959 1.0951 1.0882 1.0975 1.3973 1.5374 1.0919 1.0898 1.5646 1.0921 1.0914 1.0909 1.0915 1.4569 1.4587 1.0895 1.0885 1.0894 1.0873 1.0902 1.0887 1.3701 1.353 1.0857 1.4238 1.0831 1.3576 1.0787 1.4315 1.4574 1.0844 1.5232 1.539 1.5464 1.5454 1.4547 1.0853 1.3646 1.0952 1.0951 1.0945 1.0954 1.0928 1.0961 1.0926 1.0955 1.0958 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 48 19 21 21 23 25 25 25 26 26 29 24 24 32 27 27 31 32 32 33 42 42 48 43 17 18 15 16 2 2 2 20 20 21 19 19 19 22 22 51 8 8 8 19 19 53 20 20 20 23 23 55 8 8 8 22 22 57 8 8 10 9 9 9 27 27 59 9 9 9 34 34 61 11 11 11 25 25 63 24 24 33 9 9 9 65 65 66 9 9 9 68 68 69 2 2 3 10 10 12 4 4 12 5 5 6 28 28 41 32 32 38 12 12 39 36 36 39 37 37 38 43 43 43 44 44 45 35 35 47 7 7 13 14 14 40 40 40 40 78 78 79 40 40 40 81 81 82 40 40 40 84 84 85 15 15 16 1 1 13 1 1 43 1 2 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 48 48 48 49 49 49 49 31 23 24 24 26 29 30 29 30 30 32 71 71 31 72 72 33 37 37 48 87 87 48 47 47 18 17 20 21 50 21 50 50 22 51 52 51 52 52 19 53 54 53 54 54 23 55 56 55 56 56 22 57 58 57 58 58 10 28 28 27 59 60 59 60 60 34 61 62 61 62 62 25 63 64 63 64 64 33 35 35 65 66 67 66 67 67 68 69 70 69 70 70 3 11 11 12 36 36 12 28 28 6 26 26 41 73 73 38 74 74 39 75 75 39 42 42 38 76 76 44 45 46 45 46 46 47 77 77 13 38 38 40 49 49 78 79 80 79 80 80 81 82 83 82 83 83 84 85 86 85 86 86 16 41 41 13 14 14 43 88 88 88.0047 116.4223 113.5802 121.9613 120.926 107.9625 110.5583 111.6479 107.8786 109.7236 108.9911 124.8123 116.946 116.4649 121.3469 119.5957 119.0547 123.2307 117.9764 118.7822 127.881 116.6509 115.1178 111.5428 104.6922 104.7446 109.692 109.5296 110.1822 106.8065 107.7653 111.1076 111.0478 109.7867 111.8582 107.3587 109.4967 109.8045 111.3345 106.7834 113.518 107.4864 109.9486 107.2813 111.2133 107.0837 111.5304 109.9541 110.0208 109.1082 108.9341 107.1846 110.3184 109.0122 108.5541 111.1188 110.1708 107.5861 115.5852 124.6926 119.7178 115.5623 105.9052 105.3018 109.3478 110.8987 109.5764 118.2444 106.0792 106.2572 108.7362 108.9644 108.1604 109.499 107.1978 108.2565 111.9096 111.3323 108.4937 118.4016 126.9654 114.5568 109.0191 109.7189 108.4451 110.2544 109.9982 109.3768 107.3443 107.8394 109.2572 110.5391 112.3272 109.4075 124.0255 110.6333 125.3411 115.8878 122.5639 121.5051 118.1045 124.8352 116.9951 129.6276 111.1436 119.2259 129.5644 113.0543 117.2245 121.3963 119.3059 119.2976 121.5912 113.8406 124.567 115.9993 117.6118 126.3838 121.4961 116.4178 122.0618 110.7964 109.2408 109.1891 109.1497 109.3334 109.1069 124.1931 121.0928 114.7031 121.8465 122.8423 115.3087 118.5015 115.193 126.3053 111.6383 111.5881 109.7971 108.2193 107.631 107.8085 110.9853 111.5865 109.8269 108.8053 107.9293 107.5771 111.0077 111.0818 109.9512 108.5409 108.1991 107.9592 111.3416 126.0506 122.6078 117.9198 114.4957 127.5674 110.7605 119.9117 129.3273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 49 49 48 48 31 31 31 19 19 23 23 23 24 24 24 21 21 21 24 24 24 21 21 23 23 26 26 26 29 29 29 30 30 30 25 25 25 29 29 29 30 30 30 25 25 25 26 26 26 30 30 30 25 25 25 26 26 26 29 29 29 32 32 71 71 24 24 71 71 31 31 31 72 72 72 27 27 72 72 33 33 37 37 32 32 37 37 32 32 33 33 48 48 87 87 42 42 87 87 48 48 43 43 47 17 17 47 18 18 15 2 2 2 21 21 21 50 50 50 2 2 2 20 20 20 50 50 50 19 19 19 51 51 51 52 52 52 20 20 20 55 55 55 56 56 56 8 8 10 10 9 9 9 59 59 59 60 60 60 9 9 61 61 62 62 24 24 35 35 24 24 33 33 10 10 12 12 28 28 73 73 32 32 74 74 12 12 75 75 36 36 42 42 36 36 39 39 44 44 45 45 46 46 43 43 43 45 45 45 46 46 46 43 43 43 44 44 44 46 46 46 43 43 43 44 44 44 45 45 45 35 35 77 77 14 14 40 40 1 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 28 28 32 32 32 32 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 41 41 41 41 43 43 43 43 48 48 49 49 19 19 19 31 31 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 24 24 24 24 32 32 32 32 27 27 27 27 27 27 31 31 31 31 32 32 32 32 33 33 33 33 37 37 37 37 42 42 42 42 48 48 48 48 43 43 48 48 17 47 47 18 47 47 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 28 28 28 28 27 27 27 27 27 27 27 27 27 34 34 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 41 41 41 41 38 38 38 38 39 39 39 39 39 39 39 39 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 47 47 47 47 49 49 49 49 13 14 43 88 20 21 50 3 11 19 53 54 19 53 54 22 57 58 22 57 58 10 28 10 28 27 59 60 27 59 60 27 59 60 34 61 62 34 61 62 34 61 62 65 66 67 65 66 67 65 66 67 68 69 70 68 69 70 68 69 70 8 28 8 28 12 36 12 36 25 63 64 25 63 64 2 3 2 3 10 36 10 36 4 28 4 28 39 75 39 75 7 38 7 38 1 14 1 14 40 49 1 13 18 16 41 17 15 41 16 22 51 52 22 51 52 22 51 52 8 53 54 8 53 54 8 53 54 23 55 56 23 55 56 23 55 56 8 57 58 8 57 58 8 57 58 33 35 33 35 11 63 64 11 63 64 11 63 64 5 6 5 6 5 6 4 12 4 12 41 73 41 73 38 74 38 74 47 77 47 77 39 42 39 42 38 76 38 76 37 76 37 76 7 13 7 13 14 49 14 49 14 49 78 79 80 78 79 80 78 79 80 81 82 83 81 82 83 81 82 83 84 85 86 84 85 86 84 85 86 15 16 15 16 1 88 1 88 -178.0907 0.5155 -0.5127 179.2597 -87.0292 152.1856 34.2743 -6.3787 173.5124 54.8966 -63.5782 -179.8101 -104.0555 137.4697 21.2378 -56.3049 -178.5785 64.5016 102.8893 -19.3844 -136.3042 28.3247 -150.9109 -129.1116 51.6529 176.2208 -62.5699 53.4812 -65.9867 55.2226 171.2737 55.5324 176.7417 -67.2072 -61.5823 176.1205 61.1639 178.9151 56.6179 -58.3387 60.3018 -61.9953 -176.952 -55.5138 65.3193 -175.2691 62.3301 -176.8368 -57.4252 -178.5895 -57.7563 61.6552 57.8936 177.0132 -64.1583 -61.7609 57.3587 176.1871 -179.6845 -60.5649 58.2635 179.4948 -1.2289 15.2631 -165.4606 -6.097 176.2612 158.2029 -19.4389 -95.1826 26.4163 143.2721 85.4181 -152.983 -36.1272 178.6469 -1.4638 -1.9506 177.9387 5.279 -177.0521 -175.9311 1.7378 179.5798 2.3741 0.7991 -176.4066 -1.4401 178.1825 177.405 -2.9724 6.3464 -174.2119 -166.4762 12.9655 -168.8512 12.749 4.0645 -174.3353 -179.924 -0.053 -0.3647 178.0816 0.0041 0.0342 -179.9809 0.0593 -0.058 179.9565 -0.0409 -68.6156 170.8623 55.2927 49.5552 -70.9669 173.4635 172.059 51.5369 -64.0327 69.7656 -171.6415 -54.8483 -50.4274 68.1654 -175.0414 -173.6578 -55.0649 61.7283 -52.8014 68.3714 -173.7998 66.285 -172.5422 -54.7133 -175.6718 -54.499 63.3298 55.0816 176.1067 -64.7534 -66.5825 54.4427 173.5825 176.7117 -62.2631 56.8767 -171.5354 11.8281 9.2585 -167.378 171.9045 53.1868 -68.4216 52.5695 -66.1482 172.2434 -68.3746 172.9077 51.2993 175.26 -5.3003 -63.796 115.6437 53.886 -126.6743 173.3496 -9.6536 -9.6047 167.3921 17.8769 -166.8677 -158.8703 16.3851 177.1325 -2.711 -0.379 179.7775 176.5188 -2.2063 1.4287 -177.2964 -1.2457 179.5276 178.5978 -0.6289 -0.2198 178.024 -179.8006 -1.5568 1.5427 -176.6014 -179.3084 2.5475 7.1483 -172.2873 -171.9885 8.576 175.5866 -4.2685 -64.1338 116.0111 55.1125 -124.7426 61.5026 -59.7426 -179.215 -58.8313 179.9235 60.4512 -178.1092 60.6456 -58.8268 -57.7048 63.8326 -176.9656 63.5795 -174.883 -55.6813 -177.0021 -55.4647 63.7371 -60.6046 60.2657 179.7047 178.0292 -61.1006 58.3384 58.7248 179.595 -60.966 1.1764 -178.8403 179.9746 -0.042 0.4425 -179.3024 -179.6982 0.5569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00142 0.00180 0.00216 0.00236 0.00270 0.00309 0.00375 0.00394 0.00414 0.00421 0.00479 0.00490 0.00498 0.00524 0.00560 0.00603 0.00617 0.00656 0.00667 0.00867 0.00928 0.00954 0.00993 0.01025 0.01307 0.01355 0.01446 0.01541 0.01597 0.01694 0.01784 0.01818 0.01922 0.01964 0.02093 0.02133 0.02297 0.02379 0.02433 0.02483 0.02580 0.02716 0.02840 0.03052 0.03122 0.03370 0.03482 0.03711 0.03874 0.03908 0.03928 0.04020 0.04141 0.04236 0.04252 0.04362 0.04375 0.04495 0.04560 0.04599 0.04614 0.04672 0.04717 0.04755 0.04782 0.04794 0.04813 0.04827 0.04879 0.04925 0.05009 0.05061 0.05085 0.05207 0.05263 0.05425 0.05678 0.05757 0.05859 0.05967 0.06432 0.06768 0.06847 0.06878 0.07188 0.07559 0.07701 0.08016 0.08097 0.08300 0.08496 0.08595 0.08614 0.08655 0.08973 0.09348 0.09506 0.10872 0.10905 0.10934 0.11201 0.11320 0.11995 0.12052 0.12071 0.12153 0.12230 0.12314 0.12483 0.12536 0.12586 0.12688 0.12807 0.12979 0.13360 0.13976 0.14252 0.14313 0.14419 0.14611 0.15009 0.15056 0.15655 0.15670 0.16161 0.16679 0.16735 0.17086 0.17341 0.17467 0.17622 0.17640 0.17856 0.17908 0.18189 0.18577 0.18711 0.18950 0.19042 0.19406 0.19550 0.19630 0.19705 0.20149 0.20284 0.20407 0.20846 0.21437 0.21687 0.21791 0.21974 0.22057 0.22467 0.23090 0.23426 0.23903 0.24201 0.24653 0.24779 0.25426 0.25619 0.25916 0.25956 0.26537 0.26774 0.26861 0.27007 0.27408 0.27534 0.27706 0.28591 0.28827 0.29260 0.29735 0.29855 0.30082 0.30669 0.31212 0.31722 0.32683 0.32955 0.33179 0.33200 0.33216 0.33370 0.33376 0.33491 0.33574 0.33592 0.33726 0.33831 0.33990 0.33995 0.34067 0.34207 0.34350 0.34413 0.34445 0.34561 0.34659 0.34697 0.34795 0.34822 0.34884 0.34908 0.35024 0.35153 0.35243 0.35298 0.35448 0.35479 0.35677 0.35946 0.36131 0.36190 0.36210 0.36379 0.36439 0.36626 0.37292 0.37799 0.37866 0.37996 0.38212 0.38465 0.39674 0.40099 0.40771 0.41521 0.42784 0.42947 0.43960 0.44479 0.44858 0.45817 0.46757 0.47686 0.48081 0.48412 0.49203 0.50450 0.51674 0.54642 0.54986 0.55404 0.56506 0.57187 0.57921 0.59595 0.62724 0.74436 0.76982 0.77559 0.83245 1.07636 1.27330 5.88609 Angle between quadratic step and forces= 82.82 degrees. 1 2 0.00000785 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 3.36159 3.29875 2.76091 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0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111 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 267 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 266 vectors produced by pass 0 Test12= 2.75D-13 1.00D-09 XBig12= 2.61D+03 2.86D+01. AX will form 72 AO Fock derivatives at one time. 264 vectors produced by pass 1 Test12= 2.75D-13 1.00D-09 XBig12= 2.64D+02 2.25D+00. 264 vectors produced by pass 2 Test12= 2.75D-13 1.00D-09 XBig12= 4.93D+00 2.66D-01. 264 vectors produced by pass 3 Test12= 2.75D-13 1.00D-09 XBig12= 6.75D-02 2.73D-02. 264 vectors produced by pass 4 Test12= 2.75D-13 1.00D-09 XBig12= 4.41D-04 1.60D-03. 240 vectors produced by pass 5 Test12= 2.75D-13 1.00D-09 XBig12= 2.12D-06 8.80D-05. 117 vectors produced by pass 6 Test12= 2.75D-13 1.00D-09 XBig12= 7.85D-09 3.57D-06. 37 vectors produced by pass 7 Test12= 2.75D-13 1.00D-09 XBig12= 3.36D-11 3.14D-07. 3 vectors produced by pass 8 Test12= 2.75D-13 1.00D-09 XBig12= 1.81D-13 2.32D-08. 2 vectors produced by pass 9 Test12= 2.75D-13 1.00D-09 XBig12= 1.41D-15 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 1721 with 267 vectors. Isotropic polarizability for W= 0.000000 719.42 Bohr**3. 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203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3538 14.3365 16.9418 26.2535 29.0034 33.5815 39.6556 40.2081 43.5360 47.7328 49.0719 54.2958 66.0461 68.4223 71.8743 78.3791 87.0525 91.0362 92.8969 99.6887 112.8654 118.5332 132.2627 133.9920 148.5357 151.2489 163.1906 170.6706 190.7241 191.1465 204.1482 216.2218 221.8702 236.1541 253.8284 254.1962 259.9400 266.1708 268.2876 276.0955 286.5747 292.8759 299.6599 308.4488 309.4161 313.6561 314.4201 320.6658 328.1209 331.3741 336.1482 350.3728 360.8341 368.3729 371.6837 377.9722 391.2698 405.7859 415.0208 421.8391 428.0208 437.7348 445.6741 458.0525 464.7970 477.1502 482.4652 503.5885 512.1903 514.9924 526.8113 539.2686 550.4963 551.2374 574.2495 576.7303 583.2401 606.9011 611.1137 616.6451 644.0635 661.0568 672.9140 678.8534 685.9852 702.1981 708.3969 711.4361 720.6107 730.2765 732.0341 737.1993 745.6344 759.7591 761.5303 768.1553 774.5444 781.7423 799.3877 807.7749 829.2187 846.3466 855.0246 858.5427 866.5085 867.9047 872.5091 878.3134 890.1536 894.0064 911.4277 918.8038 925.5052 936.0601 936.4368 940.7016 951.7517 959.1905 972.8079 974.6546 976.2821 981.1294 991.9116 1016.9856 1022.2542 1031.1577 1047.7493 1051.8697 1052.6415 1054.6776 1062.3007 1067.5255 1076.6227 1093.4881 1100.6499 1103.4870 1115.3484 1120.5696 1136.9495 1142.0441 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