Gaussian 16 GINC-EXP-1-46 APOTLURI1 Title Card Required ES64L-G16RevC.01 17-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 38 38 (5D, 7F) 6-311+G(d,p) RM062X 6-311+G(d,p) FOpt # opt freq 6-311+g(d,p) nosymm m062x 386.18109999999984 2 1 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,28,31,21,3,18,10,4,19,8,30,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:38nC3C3C3C3NHHC3O1C3NCHHCHHC3C3NCHCHHHSC3C3CC3HC3C3HBrHH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;s11;/rC:-4.5421,-2.3918,1.6222;-3.1957,-2.5851,1.3491;-2.6559,-1.3006,1.1893;-3.6603,-.3658,1.3348;-4.7989,-1.0507,1.6101;-5.7053,-.6278,1.7757;-5.3295,-3.1034,1.8174;-3.4303,1.0208,1.0428;-4.2051,1.9391,1.0806;-1.2943,-1.0022,.832;-.498,-2.0548,.798;-.8706,-3.3804,1.3725;-.1807,-4.1098,.9531;-.6961,-3.3154,2.4503;-2.3241,-3.7766,1.0977;-2.4434,-4.1056,.0614;-2.5722,-4.6226,1.7395;-.9409,.3587,.539;-1.9781,1.2957,.5654;-1.8252,2.5565,.1975;-.5757,3.0468,-.3236;-.6181,4.1283,-.4216;-.156,2.3169,-1.6162;.372,2.9972,-2.285;-1.0157,1.9076,-2.1561;-2.6157,3.181,.3619;.7695,2.5877,.8773;.775,1.2324,-1.1377;1.8732,.7817,-1.8298;.4888,.8162,.258;2.8133,-.0132,-1.1641;2.0594,1.1057,-2.8472;1.5694,.038,.9036;2.6775,-.3411,.228;1.4497,-.2089,1.9549;4.3205,-.5751,-2.0482;3.4774,-.8823,.7189;.4641,-1.9517,.5035; g16 Output=A2Cation_Cyclopropane_TS2_IRC_IntC.log nprocshared=32 mem=64GB # opt freq 6-311+g(d,p) nosymm m062x 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 38 13 14 15 16 17 19 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3873 1.3655 1.0791 1.4025 1.4975 1.3797 1.439 1.3569 1.4356 1.0138 1.2021 1.5532 1.3203 1.4362 1.492 1.0114 1.088 1.0938 1.5314 1.0939 1.0905 1.3979 1.5272 1.3223 1.4398 1.0207 1.0868 1.5427 1.8608 1.0904 1.0946 1.5073 1.8974 1.3741 1.4842 1.3995 1.0839 1.48 1.4366 1.8355 1.352 1.0865 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 23 23 29 28 28 31 18 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 38 38 13 14 15 14 15 15 12 16 17 16 17 17 19 30 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 29 30 30 31 32 32 27 28 33 28 33 33 34 36 36 34 35 35 33 37 37 108.5202 130.6802 120.7986 105.5626 135.1373 119.0515 109.168 125.6199 125.0632 106.8749 121.0843 131.545 109.8569 125.1924 124.9495 128.9133 112.5359 118.5016 114.3145 118.683 126.9975 123.2175 119.9967 116.1155 106.7906 106.6644 113.4377 108.5775 111.0506 110.0962 108.4524 109.5647 112.7122 110.5685 108.1186 107.4225 116.6597 123.4849 119.8179 125.5122 111.246 123.2332 121.718 116.679 121.4688 109.7359 112.2256 108.0455 113.9468 109.388 103.1369 110.5156 112.1173 104.0347 108.1228 110.1589 111.8804 84.996 124.733 112.4039 122.3956 118.9176 120.7972 120.0597 110.986 115.9458 116.4736 90.9519 103.9161 114.6357 121.805 119.7557 118.3289 121.8616 117.463 120.6687 119.8486 118.8989 121.2493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 11 11 10 10 10 38 38 38 11 11 11 13 13 13 14 14 14 10 10 30 30 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 24 24 25 25 21 21 21 23 23 30 30 23 23 23 29 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 30 30 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 30 30 30 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 38 12 38 19 30 19 30 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 28 33 27 28 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 29 30 29 30 29 30 18 28 33 31 32 31 32 18 27 33 18 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 37 0.6973 -173.2506 -179.6629 6.3891 0.1109 179.7326 -179.571 0.0507 -1.2522 -176.9895 173.8673 -1.8699 -159.1646 80.0619 -39.4909 27.5074 -93.2661 147.181 1.3316 -171.4747 177.0982 4.2918 -7.2048 172.036 177.7159 -3.0434 -0.8901 179.4871 170.8717 -8.7512 177.5298 0.1561 6.7431 -170.6307 -6.3012 174.7475 176.024 -2.9274 -13.3816 176.3724 167.4524 -2.7936 -2.8293 174.9346 176.3044 -5.9317 163.6429 -80.4008 40.9773 -25.7619 90.1944 -148.4275 -44.3046 75.8455 -166.8144 -164.5841 -44.434 72.9061 75.13 -164.72 -47.3798 7.5954 -173.5731 -170.2551 8.5764 -147.5113 110.5758 -28.905 30.1854 -71.7276 148.7917 -178.0338 6.1189 2.9867 -172.8605 -171.5429 60.6922 -52.3462 4.1063 -123.6587 123.3029 146.3929 25.6908 -95.3895 20.8988 -99.8033 139.1164 -97.5675 141.7304 20.6502 71.4606 -169.1224 -47.5224 -145.4273 26.8618 -26.9645 145.3246 93.3341 -94.3768 -60.8598 57.5023 173.2003 166.3496 -8.1988 -5.2024 -179.7508 55.4865 -58.4938 -164.2914 -132.0173 114.0024 8.2048 -1.5854 -177.6984 173.0042 -3.1088 135.2447 -45.6925 -102.3717 76.691 -4.7602 174.3025 4.9426 -174.4211 -178.8909 1.7454 -1.3944 177.954 179.5725 -1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 38 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.00846 0.00862 0.01175 0.01255 0.01319 0.01422 0.01504 0.01552 0.01607 0.01630 0.01704 0.01830 0.01903 0.01956 0.02026 0.02059 0.02088 0.02194 0.02220 0.02243 0.02272 0.02301 0.02492 0.02656 0.03724 0.03781 0.04342 0.04500 0.04835 0.05459 0.05624 0.06063 0.06075 0.07180 0.08065 0.08403 0.08706 0.08777 0.09523 0.09931 0.11491 0.11712 0.13186 0.15146 0.15784 0.15872 0.15953 0.15974 0.15999 0.16001 0.16008 0.18564 0.19542 0.19945 0.20609 0.21772 0.21869 0.22647 0.22929 0.23433 0.23667 0.24271 0.24496 0.24750 0.24931 0.25091 0.25588 0.26419 0.27230 0.28314 0.28653 0.29890 0.31005 0.31336 0.32142 0.33615 0.34293 0.34373 0.34607 0.34762 0.34851 0.35173 0.35197 0.35384 0.35530 0.35590 0.36079 0.37101 0.38080 0.38523 0.38869 0.40091 0.41326 0.41398 0.42937 0.44194 0.44221 0.45435 0.46331 0.47562 0.48152 0.50223 0.52197 0.54357 0.57688 0.59999 1.03947 -7.28895993e-08 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 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 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 2.62179 2.58048 2.03914 2.65036 2.82972 2.60744 2.71938 2.56424 2.71314 1.91600 2.27156 2.93491 2.49491 2.71418 2.81949 1.91116 2.05648 2.06707 2.89412 2.06751 2.06103 2.64182 2.88587 2.49869 2.72090 1.92891 2.05376 2.91523 3.51644 2.06043 2.06813 2.84838 3.58574 2.59630 2.80510 2.64478 2.04839 2.79672 2.71455 3.46858 2.55488 2.05328 2.04747 1.89409 2.28076 2.10832 1.84240 2.35855 2.07791 1.90530 2.19259 2.18271 1.86536 2.11321 2.29592 1.91733 2.18515 2.18069 2.24988 1.96428 2.06816 1.99520 2.07153 2.21637 2.15057 2.09422 2.02667 1.86389 1.86156 1.98010 1.89512 1.93785 1.92161 1.89311 1.91206 1.96706 1.93004 1.88686 1.87488 2.03605 2.15517 2.09127 2.19059 1.94158 2.15086 2.12427 2.03656 2.12001 1.91524 1.95879 1.88572 1.98874 1.90916 1.80007 1.92886 1.95682 1.81576 1.88700 1.92257 1.95283 1.48348 2.17716 1.96169 2.13621 2.07549 2.10827 2.09545 1.93702 2.02375 2.03298 1.58725 1.81363 2.00069 2.12601 2.09018 2.06506 2.12689 2.05001 2.10617 2.09172 2.07528 2.11613 0.01224 -3.02387 -3.13574 0.11134 0.00174 3.13700 -3.13422 0.00105 -0.02178 -3.08911 3.03474 -0.03259 -2.77885 1.39609 -0.69028 0.47903 -1.62921 2.56761 0.02304 -2.99276 3.09090 0.07509 -0.12479 3.00360 3.10252 -0.05227 -0.01529 3.13261 2.98224 -0.15305 3.09723 0.00162 0.11674 -2.97886 -0.10878 3.05128 3.07353 -0.04960 -0.23441 3.07760 2.92168 -0.04949 -0.05012 3.05148 3.07641 -0.10517 2.85568 -1.40361 0.71501 -0.45024 1.57366 -2.59091 -0.77217 1.32492 -2.91025 -2.87141 -0.77433 1.27369 1.31246 -2.87364 -0.82563 0.13229 -3.02988 -2.97086 0.15015 -2.57389 1.93076 -0.50382 0.52651 -1.25203 2.59657 -3.10776 0.10645 0.05181 -3.01717 -2.99388 1.05935 -0.91356 0.07164 -2.15831 2.15196 2.55483 0.44831 -1.66513 0.36451 -1.74201 2.42773 -1.70308 2.47358 0.36014 1.24734 -2.95168 -0.82938 -2.53804 0.46923 -0.47050 2.53677 1.62904 -1.64687 -1.06212 1.00373 3.02290 2.90333 -0.14264 -0.09110 -3.13706 0.96798 -1.02122 -2.86759 -2.30430 1.98967 0.14330 -0.02736 -3.10095 3.01933 -0.05426 2.36081 -0.79702 -1.78640 1.33895 -0.08300 3.04236 0.08613 -3.04461 -3.12252 0.02993 -0.02439 3.10609 3.13395 -0.01875 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 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0.00009 0.00004 -0.00000 -0.00001 -0.00006 0.00004 0.00006 0.00005 0.00008 0.00010 0.00009 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00005 0.00001 0.00006 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00006 0.00002 -0.00003 -0.00002 -0.00006 -0.00007 -0.00005 -0.00010 0.00003 -0.00002 0.00007 0.00002 0.00006 0.00011 0.00004 0.00009 0.00005 0.00010 -0.00007 -0.00004 -0.00002 0.00000 0.00002 -0.00000 -0.00003 -0.00005 2.62178 2.58049 2.03915 2.65035 2.82973 2.60743 2.71935 2.56423 2.71313 1.91598 2.27157 2.93493 2.49493 2.71415 2.81948 1.91118 2.05645 2.06705 2.89413 2.06747 2.06101 2.64180 2.88581 2.49869 2.72091 1.92891 2.05375 2.91522 3.51645 2.06044 2.06815 2.84838 3.58574 2.59632 2.80511 2.64480 2.04837 2.79672 2.71456 3.46861 2.55490 2.05327 2.04746 1.89408 2.28076 2.10833 1.84240 2.35855 2.07791 1.90532 2.19257 2.18270 1.86535 2.11322 2.29593 1.91734 2.18514 2.18069 2.24987 1.96429 2.06819 1.99524 2.07154 2.21633 2.15057 2.09422 2.02668 1.86389 1.86156 1.98012 1.89511 1.93786 1.92159 1.89312 1.91210 1.96705 1.93004 1.88683 1.87486 2.03607 2.15511 2.09131 2.19058 1.94162 2.15083 2.12427 2.03656 2.12001 1.91524 1.95877 1.88575 1.98873 1.90916 1.80007 1.92886 1.95681 1.81576 1.88701 1.92259 1.95282 1.48346 2.17716 1.96168 2.13621 2.07550 2.10828 2.09543 1.93700 2.02379 2.03293 1.58724 1.81367 2.00069 2.12600 2.09017 2.06508 2.12690 2.05001 2.10616 2.09173 2.07529 2.11612 0.01216 -3.02389 -3.13575 0.11138 0.00186 3.13702 -3.13415 0.00101 -0.02176 -3.08907 3.03471 -0.03259 -2.77893 1.39598 -0.69038 0.47902 -1.62925 2.56757 0.02310 -2.99269 3.09092 0.07513 -0.12483 3.00369 3.10251 -0.05215 -0.01540 3.13260 2.98211 -0.15308 3.09777 0.00140 0.11730 -2.97907 -0.10849 3.05151 3.07315 -0.05004 -0.23429 3.07770 2.92166 -0.04954 -0.05018 3.05139 3.07650 -0.10511 2.85557 -1.40373 0.71487 -0.45034 1.57355 -2.59103 -0.77209 1.32504 -2.91016 -2.87136 -0.77423 1.27375 1.31253 -2.87352 -0.82554 0.13214 -3.02997 -2.97098 0.15009 -2.57378 1.93086 -0.50371 0.52659 -1.25195 2.59666 -3.10772 0.10645 0.05179 -3.01723 -2.99384 1.05941 -0.91351 0.07172 -2.15821 2.15206 2.55479 0.44827 -1.66515 0.36449 -1.74204 2.42773 -1.70309 2.47356 0.36015 1.24732 -2.95168 -0.82940 -2.53800 0.46923 -0.47045 2.53678 1.62910 -1.64685 -1.06215 1.00374 3.02291 2.90334 -0.14266 -0.09104 -3.13705 0.96796 -1.02124 -2.86765 -2.30437 1.98962 0.14321 -0.02733 -3.10097 3.01940 -0.05425 2.36087 -0.79691 -1.78636 1.33904 -0.08294 3.04246 0.08606 -3.04465 -3.12254 0.02993 -0.02437 3.10609 3.13392 -0.01881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.000715 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.610100e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 38 13 14 15 16 17 19 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3874 1.3655 1.0791 1.4025 1.4974 1.3798 1.439 1.3569 1.4357 1.0139 1.2021 1.5531 1.3203 1.4363 1.492 1.0113 1.0882 1.0938 1.5315 1.0941 1.0907 1.398 1.5271 1.3222 1.4398 1.0207 1.0868 1.5427 1.8608 1.0903 1.0944 1.5073 1.8975 1.3739 1.4844 1.3996 1.084 1.48 1.4365 1.8355 1.352 1.0866 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 23 23 29 28 28 31 18 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 38 38 13 14 15 14 15 15 12 16 17 16 17 17 19 30 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 29 30 30 31 32 32 27 28 33 28 33 33 34 36 36 34 35 35 33 37 37 108.5231 130.6782 120.7977 105.5618 135.1351 119.0552 109.1658 125.626 125.0599 106.8775 121.0782 131.5467 109.8547 125.1997 124.9446 128.9087 112.5452 118.4966 114.3164 118.6897 126.9888 123.2188 119.9901 116.1195 106.793 106.6597 113.4514 108.5825 111.0307 110.1 108.467 109.5532 112.7044 110.5831 108.109 107.4225 116.6571 123.4824 119.8211 125.5118 111.2443 123.2351 121.7116 116.6862 121.4675 109.7351 112.2302 108.0439 113.9461 109.3867 103.1366 110.5157 112.1174 104.0353 108.117 110.1554 111.8891 84.9969 124.7418 112.3966 122.396 118.917 120.7948 120.0605 110.9829 115.9523 116.4815 90.9425 103.9132 114.6308 121.8116 119.7583 118.3191 121.8619 117.457 120.6745 119.8467 118.905 121.2452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 11 11 10 10 10 38 38 38 11 11 11 13 13 13 14 14 14 10 10 30 30 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 24 24 25 25 21 21 21 23 23 30 30 23 23 23 29 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 30 30 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 30 30 30 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 38 12 38 19 30 19 30 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 28 33 27 28 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 29 30 29 30 29 30 18 28 33 31 32 31 32 18 27 33 18 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 0.7014 -173.2547 -179.6647 6.3793 0.0995 179.7369 -179.5773 0.06 -1.2477 -176.9929 173.8781 -1.8672 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179.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.18109999999984 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AuxInfo=1/0/N:34,15,33,12,29,23,1,2,28,31,21,3,18,10,4,19,8,30,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:38nC3C3C3C3NHHC3O1C3NCHHCHHC3C3NCHCHHHSC3C3CC3HC3C3HBrHH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;s11;/rC:-4.5421,-2.3916,1.6242;-3.1959,-2.5852,1.3502;-2.6562,-1.3008,1.1891;-3.6605,-.3659,1.3348;-4.799,-1.0505,1.6112;-5.7053,-.6274,1.7772;-5.3294,-3.1031,1.8204;-3.4306,1.0206,1.0415;-4.2056,1.9387,1.0783;-1.2948,-1.0025,.8307;-.4987,-2.0552,.7958;-.8705,-3.3806,1.3712;-.1815,-4.1104,.9505;-.6939,-3.3153,2.4488;-2.3246,-3.7769,1.0992;-2.4458,-4.1075,.0633;-2.5717,-4.6221,1.7428;-.9413,.3584,.5376;-1.9784,1.2955,.5643;-1.8254,2.5564,.1969;-.5756,3.0468,-.3235;-.6179,4.1284,-.4211;-.1553,2.3174,-1.6162;.3728,2.998,-2.2845;-1.0146,1.9084,-2.1565;-2.6159,3.1809,.3612;.769,2.587,.8779;.7757,1.2328,-1.1378;1.8742,.7826,-1.8293;.4885,.8158,.2576;2.8141,-.0123,-1.1633;2.0611,1.1074,-2.8464;1.5689,.0373,.9035;2.6774,-.3411,.2284;1.4484,-.2103,1.9545;4.3222,-.5731,-2.0465;3.477,-.8827,.7195;.4629,-1.9522,.4999; Gaussian 16 GINC-EXP-1-46 APOTLURI1 Title Card Required ES64L-G16RevC.01 RM062X 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(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 0 386.18109999999984 AuxInfo=1/0/N:34,15,33,12,29,23,1,2,28,31,21,3,18,10,4,19,8,30,36,11,5,20,9,27/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:38nC3C3C3C3NHHC3O1C3NCHHCHHC3C3NCHCHHHSC3C3CC3HC3C3HBrHH/rB:s1;s2;s3;s1s4;s5;s1;s4;s8;s3;s10;s11;s12;s12;s2s12;s15;s15;s10;s8s18;s19;s20;s21;s21;s23;s23;s20;s21;s23;s28;s18s27s28;s29;s29;s30;s31s33;s33;s31;s34;s11;/rC:-4.5421,-2.3916,1.6242;-3.1959,-2.5852,1.3502;-2.6562,-1.3008,1.1891;-3.6605,-.3659,1.3348;-4.799,-1.0505,1.6112;-5.7053,-.6274,1.7772;-5.3294,-3.1031,1.8204;-3.4306,1.0206,1.0415;-4.2056,1.9387,1.0783;-1.2948,-1.0025,.8307;-.4987,-2.0552,.7958;-.8705,-3.3806,1.3712;-.1815,-4.1104,.9505;-.6939,-3.3153,2.4488;-2.3246,-3.7769,1.0992;-2.4458,-4.1075,.0633;-2.5717,-4.6221,1.7428;-.9413,.3584,.5376;-1.9784,1.2955,.5643;-1.8254,2.5564,.1969;-.5756,3.0468,-.3235;-.6179,4.1284,-.4211;-.1553,2.3174,-1.6162;.3728,2.998,-2.2845;-1.0146,1.9084,-2.1565;-2.6159,3.1809,.3612;.769,2.587,.8779;.7757,1.2328,-1.1378;1.8742,.7826,-1.8293;.4885,.8158,.2576;2.8141,-.0123,-1.1633;2.0611,1.1074,-2.8464;1.5689,.0373,.9035;2.6774,-.3411,.2284;1.4484,-.2103,1.9545;4.3222,-.5731,-2.0465;3.477,-.8827,.7195;.4629,-1.9522,.4999; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 38 13 14 15 16 17 19 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3874 1.3655 1.0791 1.4025 1.4974 1.3798 1.439 1.3569 1.4357 1.0139 1.2021 1.5531 1.3203 1.4363 1.492 1.0113 1.0882 1.0938 1.5315 1.0941 1.0907 1.398 1.5271 1.3222 1.4398 1.0207 1.0868 1.5427 1.8608 1.0903 1.0944 1.5073 1.8975 1.3739 1.4844 1.3996 1.084 1.48 1.4365 1.8355 1.352 1.0866 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 23 23 29 28 28 31 18 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 38 38 13 14 15 14 15 15 12 16 17 16 17 17 19 30 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 29 30 30 31 32 32 27 28 33 28 33 33 34 36 36 34 35 35 33 37 37 108.5231 130.6782 120.7977 105.5618 135.1351 119.0552 109.1658 125.626 125.0599 106.8775 121.0782 131.5467 109.8547 125.1997 124.9446 128.9087 112.5452 118.4966 114.3164 118.6897 126.9888 123.2188 119.9901 116.1195 106.793 106.6597 113.4514 108.5825 111.0307 110.1 108.467 109.5532 112.7044 110.5831 108.109 107.4225 116.6571 123.4824 119.8211 125.5118 111.2443 123.2351 121.7116 116.6862 121.4675 109.7351 112.2302 108.0439 113.9461 109.3867 103.1366 110.5157 112.1174 104.0353 108.117 110.1554 111.8891 84.9969 124.7418 112.3966 122.396 118.917 120.7948 120.0605 110.9829 115.9523 116.4815 90.9425 103.9132 114.6308 121.8116 119.7583 118.3191 121.8619 117.457 120.6745 119.8467 118.905 121.2452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 11 11 10 10 10 38 38 38 11 11 11 13 13 13 14 14 14 10 10 30 30 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 24 24 25 25 21 21 21 23 23 30 30 23 23 23 29 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 30 30 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 30 30 30 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 38 12 38 19 30 19 30 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 28 33 27 28 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 29 30 29 30 29 30 18 28 33 31 32 31 32 18 27 33 18 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 37 0.7014 -173.2547 -179.6647 6.3793 0.0995 179.7369 -179.5773 0.06 -1.2477 -176.9929 173.8781 -1.8672 -159.2166 79.9901 -39.5499 27.4467 -93.3467 147.1134 1.3203 -171.4726 177.0953 4.3024 -7.1498 172.0939 177.7615 -2.9948 -0.8761 179.4854 170.8695 -8.769 177.4582 0.0931 6.6888 -170.6763 -6.2327 174.8253 176.1001 -2.8419 -13.4305 176.3335 167.4002 -2.8358 -2.8718 174.8369 176.2653 -6.026 163.6184 -80.4207 40.9673 -25.7969 90.164 -148.448 -44.2418 75.9121 -166.7452 -164.5197 -44.3657 72.977 75.1985 -164.6476 -47.3049 7.5795 -173.5995 -170.2178 8.6032 -147.4728 110.6243 -28.867 30.1669 -71.7361 148.7726 -178.0613 6.0992 2.9683 -172.8712 -171.5366 60.6965 -52.343 4.1048 -123.6621 123.2984 146.381 25.6861 -95.4052 20.8848 -99.8101 139.0986 -97.5793 141.7258 20.6345 71.4673 -169.1185 -47.5202 -145.4192 26.8849 -26.9578 145.3463 93.3369 -94.3589 -60.8551 57.5092 173.1992 166.3486 -8.1725 -5.2194 -179.7406 55.4614 -58.5118 -164.3011 -132.0269 113.9998 8.2106 -1.5674 -177.6715 172.995 -3.1091 135.2645 -45.6659 -102.3532 76.7164 -4.7553 174.3142 4.9349 -174.4433 -178.907 1.7149 -1.3976 177.9657 179.5623 -1.0744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00259 0.00334 0.00421 0.00596 0.00750 0.00801 0.00948 0.00977 0.01004 0.01126 0.01217 0.01392 0.01511 0.01575 0.01791 0.01814 0.01899 0.01943 0.02041 0.02132 0.02153 0.02466 0.03163 0.03228 0.03430 0.03672 0.03898 0.04101 0.04224 0.04359 0.04421 0.04801 0.04879 0.05255 0.06186 0.07066 0.07235 0.07914 0.08014 0.08615 0.09028 0.09324 0.09944 0.10673 0.10929 0.11206 0.11226 0.11568 0.12036 0.12210 0.12358 0.12899 0.13810 0.14657 0.15301 0.16001 0.16546 0.17079 0.18319 0.18554 0.19653 0.19996 0.20309 0.20650 0.21400 0.21798 0.22684 0.23557 0.25461 0.25752 0.26198 0.26534 0.27044 0.27670 0.29809 0.30503 0.31186 0.31793 0.33802 0.33943 0.33961 0.34743 0.34866 0.34893 0.35226 0.35299 0.35459 0.35710 0.36007 0.36014 0.36228 0.36462 0.36593 0.37435 0.38112 0.41145 0.41377 0.43043 0.43540 0.45950 0.46601 0.46658 0.47325 0.52435 0.53725 0.55871 0.56589 0.90505 Angle between quadratic step and forces= 72.96 degrees. 1 2 0.00023198 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.62179 2.58048 2.03914 2.65036 2.82972 2.60744 2.71938 2.56424 2.71314 1.91600 2.27156 2.93491 2.49491 2.71418 2.81949 1.91116 2.05648 2.06707 2.89412 2.06751 2.06103 2.64182 2.88587 2.49869 2.72090 1.92891 2.05376 2.91523 3.51644 2.06043 2.06813 2.84838 3.58574 2.59630 2.80510 2.64478 2.04839 2.79672 2.71455 3.46858 2.55488 2.05328 2.04747 1.89409 2.28076 2.10832 1.84240 2.35855 2.07791 1.90530 2.19259 2.18271 1.86536 2.11321 2.29592 1.91733 2.18515 2.18069 2.24988 1.96428 2.06816 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0.00016 -0.00006 -0.00005 -0.00006 -0.00005 0.00001 0.00000 -0.00005 -0.00006 2.62177 2.58049 2.03916 2.65034 2.82973 2.60743 2.71932 2.56422 2.71312 1.91597 2.27158 2.93490 2.49493 2.71416 2.81947 1.91120 2.05642 2.06704 2.89416 2.06742 2.06099 2.64178 2.88574 2.49870 2.72090 1.92891 2.05374 2.91523 3.51648 2.06043 2.06817 2.84839 3.58584 2.59638 2.80509 2.64477 2.04835 2.79671 2.71456 3.46863 2.55491 2.05325 2.04745 1.89408 2.28077 2.10832 1.84240 2.35852 2.07793 1.90533 2.19257 2.18269 1.86534 2.11323 2.29590 1.91734 2.18513 2.18069 2.24986 1.96429 2.06819 1.99525 2.07154 2.21630 2.15057 2.09423 2.02668 1.86389 1.86157 1.98014 1.89509 1.93787 1.92157 1.89313 1.91213 1.96704 1.93005 1.88679 1.87485 2.03608 2.15506 2.09136 2.19057 1.94163 2.15083 2.12427 2.03656 2.12001 1.91525 1.95880 1.88574 1.98875 1.90914 1.80002 1.92890 1.95679 1.81570 1.88703 1.92265 1.95278 1.48347 2.17715 1.96170 2.13620 2.07552 2.10827 2.09543 1.93698 2.02396 2.03296 1.58703 1.81361 2.00069 2.12598 2.09016 2.06510 2.12691 2.05002 2.10614 2.09174 2.07530 2.11610 0.01215 -3.02378 -3.13573 0.11152 0.00183 3.13705 -3.13421 0.00101 -0.02172 -3.08879 3.03466 -0.03241 -2.77920 1.39567 -0.69070 0.47888 -1.62943 2.56739 0.02304 -2.99258 3.09063 0.07501 -0.12500 3.00355 3.10262 -0.05202 -0.01534 3.13260 2.98198 -0.15326 3.09760 0.00147 0.11734 -2.97879 -0.10852 3.05154 3.07333 -0.04980 -0.23417 3.07773 2.92174 -0.04954 -0.05026 3.05135 3.07645 -0.10512 2.85549 -1.40383 0.71477 -0.45033 1.57353 -2.59105 -0.77200 1.32519 -2.91004 -2.87129 -0.77410 1.27386 1.31264 -2.87336 -0.82540 0.13217 -3.02999 -2.97098 0.15004 -2.57383 1.93100 -0.50383 0.52658 -1.25178 2.59657 -3.10769 0.10635 0.05187 -3.01727 -2.99387 1.05932 -0.91355 0.07183 -2.15817 2.15215 2.55463 0.44805 -1.66527 0.36426 -1.74231 2.42755 -1.70328 2.47333 0.36000 1.24730 -2.95170 -0.82943 -2.53770 0.46957 -0.47012 2.53715 1.62948 -1.64643 -1.06211 1.00387 3.02297 2.90348 -0.14261 -0.09095 -3.13704 0.96757 -1.02153 -2.86778 -2.30472 1.98937 0.14312 -0.02738 -3.10098 3.01943 -0.05417 2.36124 -0.79653 -1.78604 1.33937 -0.08290 3.04252 0.08607 -3.04466 -3.12257 0.02988 -0.02438 3.10609 3.13390 -0.01882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001309 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.293183e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 8 8 10 10 11 11 12 12 12 15 15 18 18 19 20 20 21 21 21 23 23 23 27 28 28 29 29 30 31 31 33 33 34 2 5 7 3 15 4 10 5 8 6 9 19 11 18 12 38 13 14 15 16 17 19 30 20 21 26 22 23 27 24 25 28 30 29 30 31 32 33 34 36 34 35 37 1.3874 1.3655 1.0791 1.4025 1.4974 1.3798 1.439 1.3569 1.4357 1.0139 1.2021 1.5531 1.3203 1.4363 1.492 1.0113 1.0882 1.0938 1.5315 1.0941 1.0907 1.398 1.5271 1.3222 1.4398 1.0207 1.0868 1.5427 1.8608 1.0903 1.0944 1.5073 1.8975 1.3739 1.4844 1.3996 1.084 1.48 1.4365 1.8355 1.352 1.0866 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 4 4 9 3 3 11 10 10 12 11 11 11 13 13 14 2 2 2 12 12 16 10 10 19 8 8 18 19 19 21 20 20 20 22 22 23 21 21 21 24 24 25 21 23 23 29 28 28 31 18 18 18 27 27 28 29 29 34 30 30 34 31 31 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 33 33 33 34 34 34 5 7 7 3 15 15 4 10 10 5 8 8 4 6 6 9 19 19 11 18 18 12 38 38 13 14 15 14 15 15 12 16 17 16 17 17 19 30 30 18 20 20 21 26 26 22 23 27 23 27 27 24 25 28 25 28 28 30 29 30 30 31 32 32 27 28 33 28 33 33 34 36 36 34 35 35 33 37 37 108.5231 130.6782 120.7977 105.5618 135.1351 119.0552 109.1658 125.626 125.0599 106.8775 121.0782 131.5467 109.8547 125.1997 124.9446 128.9087 112.5452 118.4966 114.3164 118.6897 126.9888 123.2188 119.9901 116.1195 106.793 106.6597 113.4514 108.5825 111.0307 110.1 108.467 109.5532 112.7044 110.5831 108.109 107.4225 116.6571 123.4824 119.8211 125.5118 111.2443 123.2351 121.7116 116.6862 121.4675 109.7351 112.2302 108.0439 113.9461 109.3867 103.1366 110.5157 112.1174 104.0353 108.117 110.1554 111.8891 84.9969 124.7418 112.3966 122.396 118.917 120.7948 120.0605 110.9829 115.9523 116.4815 90.9425 103.9132 114.6308 121.8116 119.7583 118.3191 121.8619 117.457 120.6745 119.8467 118.905 121.2452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 2 2 7 7 1 1 15 15 1 1 1 3 3 3 2 2 10 10 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 3 3 18 18 3 3 11 11 10 10 10 38 38 38 11 11 11 13 13 13 14 14 14 10 10 30 30 10 10 10 19 19 19 8 8 18 18 19 19 19 26 26 26 20 20 20 22 22 22 27 27 27 20 22 23 21 21 24 24 25 25 21 21 21 23 23 30 30 23 23 23 29 29 29 28 28 32 32 18 18 27 27 28 28 29 29 36 36 30 30 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 5 5 5 5 3 3 3 3 15 15 15 15 15 15 4 4 4 4 10 10 10 10 5 5 5 5 8 8 8 8 19 19 19 19 11 11 11 11 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 30 30 30 30 30 30 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 28 28 28 28 28 28 30 30 30 29 29 29 29 30 30 30 30 30 30 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 34 3 15 3 15 4 6 4 6 4 10 4 10 12 16 17 12 16 17 5 8 5 8 11 18 11 18 1 6 1 6 9 19 9 19 18 20 18 20 12 38 12 38 19 30 19 30 13 14 15 13 14 15 2 16 17 2 16 17 2 16 17 8 20 8 20 27 28 33 27 28 33 21 26 21 26 22 23 27 22 23 27 24 25 28 24 25 28 24 25 28 30 30 30 29 30 29 30 29 30 18 28 33 31 32 31 32 18 27 33 18 27 33 34 36 34 36 34 35 34 35 34 35 33 37 33 37 31 37 31 0.7014 -173.2547 -179.6647 6.3793 0.0995 179.7369 -179.5773 0.06 -1.2477 -176.9929 173.8781 -1.8672 -159.2166 79.9901 -39.5499 27.4467 -93.3467 147.1134 1.3203 -171.4726 177.0953 4.3024 -7.1498 172.0939 177.7615 -2.9948 -0.8761 179.4854 170.8695 -8.769 177.4582 0.0931 6.6888 -170.6763 -6.2327 174.8253 176.1001 -2.8419 -13.4305 176.3335 167.4002 -2.8358 -2.8718 174.8369 176.2653 -6.026 163.6184 -80.4207 40.9673 -25.7969 90.164 -148.448 -44.2418 75.9121 -166.7452 -164.5197 -44.3657 72.977 75.1985 -164.6476 -47.3049 7.5795 -173.5995 -170.2178 8.6032 -147.4728 110.6243 -28.867 30.1669 -71.7361 148.7726 -178.0613 6.0992 2.9683 -172.8712 -171.5366 60.6965 -52.343 4.1048 -123.6621 123.2984 146.381 25.6861 -95.4052 20.8848 -99.8101 139.0986 -97.5793 141.7258 20.6345 71.4673 -169.1185 -47.5202 -145.4192 26.8849 -26.9578 145.3463 93.3369 -94.3589 -60.8551 57.5092 173.1992 166.3486 -8.1725 -5.2194 -179.7406 55.4614 -58.5118 -164.3011 -132.0269 113.9998 8.2106 -1.5674 -177.6715 172.995 -3.1091 135.2645 -45.6659 -102.3532 76.7164 -4.7553 174.3142 4.9349 -174.4433 -178.907 1.7149 -1.3976 177.9657 179.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 38 38 38 1.00e+00 60 F 0.000000 1.387390 0.000000 2.221695 1.402510 0.000000 2.228140 2.267494 1.379798 0.000000 1.365532 2.234561 2.198245 1.356938 0.000000 2.118686 3.211296 3.177464 2.108402 1.013904 0.000000 1.079067 2.245188 3.285197 3.242380 2.130248 2.504400 0.000000 3.635734 3.626649 2.451610 1.435730 2.546921 2.903735 4.606181 0.000000 4.377568 4.643227 3.592682 2.382057 3.093814 3.053282 5.218527 1.202060 0.000000 3.619990 2.527663 1.439032 2.501162 3.590358 4.526472 4.655047 2.949397 4.145463 0.000000 4.141095 2.804147 2.319166 3.625046 4.490708 5.487273 5.048086 4.256356 5.456368 1.320252 0.000000 3.810896 2.457768 2.747261 4.107761 4.573803 5.578539 4.490036 5.102276 6.285197 2.475366 1.492007 0.000000 4.735263 3.401809 3.751636 5.125625 5.578531 6.582286 5.317101 6.073867 7.266450 3.303442 2.085322 1.088244 0.000000 4.042458 2.828371 3.081446 4.328980 4.762527 5.726185 4.682641 5.316883 6.466398 2.885844 2.087664 1.093846 1.771848 0.000000 2.666853 1.497426 2.499842 3.670849 3.717244 4.669926 3.162735 4.923706 6.017231 2.971502 2.527907 1.531500 2.173933 2.166427 0.000000 3.126515 2.129770 3.031376 4.134208 4.156741 5.066818 3.522927 5.312666 6.378389 3.399201 2.922289 2.172709 2.431887 3.063807 1.094081 0.000000 2.978536 2.166225 3.368178 4.412146 4.211192 5.077222 3.149349 5.750611 6.793769 3.945061 3.432634 2.138545 2.569462 2.394163 1.090650 1.760992 0.000000 4.659305 3.795848 2.473495 2.924723 4.244909 5.020352 5.734302 2.624658 3.666798 1.436283 2.467342 3.831422 4.551690 4.148422 4.396542 4.736322 5.377315 0.000000 4.614201 4.142454 2.755072 2.486619 3.815165 4.365598 5.670444 1.553087 2.374542 2.412258 3.670124 4.872787 5.709764 5.143923 5.112251 5.446257 6.062855 1.397991 0.000000 5.822456 5.444722 4.068507 3.633496 4.883913 5.261921 6.851518 2.376682 2.612254 3.653643 4.835835 6.126880 6.907722 6.389637 6.416729 6.694087 7.380878 2.393522 1.322249 0.000000 7.007344 6.433251 5.051544 4.890050 6.194167 6.650266 8.063176 3.757548 4.045926 4.271544 5.223839 6.653563 7.280369 6.940810 7.186500 7.404816 8.189321 2.846514 2.413079 1.439841 0.000000 7.879939 7.406504 6.018583 5.704308 6.959384 7.302872 8.917182 4.439435 4.462586 5.324576 6.303252 7.724015 8.363559 7.978052 8.229080 8.450206 9.223337 3.903389 3.293524 2.076311 1.086801 0.000000 7.205500 6.486944 5.216835 5.309860 6.582009 7.140684 8.243925 4.412751 4.879400 4.278706 5.005466 6.473250 6.921369 6.967114 7.015679 7.024721 8.079458 3.015678 3.020336 2.476626 1.542674 2.218547 0.000000 8.275444 7.557752 6.302435 6.378303 7.636422 8.159937 9.305279 5.425702 5.778613 5.337566 5.981842 7.456327 7.829606 7.962377 8.038990 7.996611 9.107960 4.081537 4.067242 3.344334 2.178908 2.394067 1.090331 0.000000 6.725136 6.103100 4.918020 4.935820 6.105131 6.626230 7.716706 4.105181 4.543929 4.180344 4.969116 6.359181 6.824516 6.971244 6.681218 6.570188 7.763768 3.109072 2.950831 2.572175 2.202019 2.845642 1.094406 1.768801 0.000000 6.029818 5.879029 4.557710 3.823468 4.922753 5.104191 6.998604 2.406939 2.141135 4.412108 5.664608 6.864380 7.709519 7.088870 7.002917 7.296491 7.924476 3.286637 2.000631 1.020735 2.156258 2.345591 3.272647 3.995687 3.243811 0.000000 7.317956 6.534241 5.190793 5.343155 6.691218 7.284127 8.393814 4.485200 5.020728 4.140840 4.812885 6.208358 6.764940 6.280529 7.079496 7.470982 7.992468 2.829823 3.052023 2.682456 1.860817 2.446707 2.673447 3.213485 3.584633 3.475265 0.000000 7.003173 6.044935 4.859163 5.324397 6.621760 7.345804 8.051241 4.742044 5.497510 3.627463 4.021635 5.503493 5.816136 5.975622 6.301854 6.351385 7.333638 2.553356 3.238200 3.209190 2.404087 3.292393 1.507298 2.143205 2.167867 4.188657 2.428283 0.000000 7.948069 6.867142 5.828881 6.477909 7.728452 8.511394 8.961594 6.036454 6.837741 4.506077 4.535931 5.925270 5.991262 6.456752 6.855315 6.793974 7.857234 3.702605 4.564509 4.575896 3.660008 4.403128 2.553401 2.714686 3.117680 5.541754 3.435957 1.373901 0.000000 6.120701 5.131884 3.903486 4.446488 5.768309 6.538788 7.186663 4.001975 4.895861 2.610586 3.083329 4.549389 5.019659 4.823413 5.451178 5.734769 6.414159 1.527135 2.531775 2.896122 2.539145 3.557755 2.486033 3.352287 3.046545 3.904084 1.897491 1.484393 2.505259 0.000000 8.218552 7.004082 6.092423 6.948751 8.169091 9.033504 9.207082 6.702496 7.622794 4.673241 4.357242 5.598639 5.498738 6.021825 6.759933 6.778006 7.661656 4.139239 5.259513 5.474760 4.642572 5.429028 3.801285 4.034737 4.397110 6.481146 3.886521 2.388709 1.399558 2.848313 0.000000 8.708180 7.673549 6.658661 7.238072 8.460972 9.203500 9.701868 6.729190 7.440832 5.406927 5.460772 6.820907 6.831689 7.428940 7.658913 7.481614 8.680453 4.585531 5.290156 5.144536 4.132649 4.710129 2.808906 2.596252 3.252338 6.038413 4.210548 2.141836 1.083959 3.491840 2.157212 0.000000 6.615424 5.457186 4.441127 5.262605 6.498769 7.356566 7.634718 5.097089 6.081990 3.047530 2.943670 4.225110 4.502228 4.329936 5.453997 5.831253 6.289584 2.556955 3.779038 4.285542 3.893708 4.824171 3.810514 4.512143 4.420297 5.261981 2.672310 2.494968 2.848948 1.479961 2.413387 3.930495 0.000000 7.633810 6.386774 5.503791 6.433820 7.636244 8.529422 8.618116 6.310552 7.300427 4.071735 3.653477 4.809605 4.785700 5.014180 6.130533 6.360877 6.940695 3.698680 4.946509 5.354609 4.729127 5.590778 4.300497 4.772381 4.937544 6.359366 3.554954 2.821358 2.478255 2.476001 1.436480 3.454297 1.351986 0.000000 6.383849 5.251204 4.315412 5.148686 6.312949 7.168034 7.370492 5.113990 6.111786 3.068534 2.921891 3.970896 4.344581 3.804550 5.261903 5.824914 5.972386 2.835804 3.992874 4.632650 4.460327 5.360681 4.659515 5.424002 5.239878 5.527888 3.073405 3.478125 3.935021 2.203126 3.409560 5.016046 1.086550 2.123043 0.000000 9.765111 8.491655 7.726368 8.671761 9.838842 10.731935 10.700762 8.495959 9.423229 6.325614 5.789319 6.821050 6.463618 7.272443 8.021201 7.921455 8.847489 5.937166 7.071451 7.253947 6.329406 7.010728 5.346804 5.329877 5.886589 8.247850 5.582412 4.082271 2.806759 4.683497 1.835495 2.928584 4.081142 2.816750 4.939498 0.000000 8.209878 6.915527 6.165376 7.182610 8.325595 9.246571 9.148474 7.172254 8.192211 4.774647 4.145715 5.056173 4.884296 5.128804 6.494555 6.775674 7.184463 4.592952 5.876251 6.341630 5.740455 6.571151 5.374932 5.806934 6.019710 7.332485 4.404259 3.901542 3.440715 3.468354 2.177609 4.322146 2.126362 1.083474 2.468377 2.908740 0.000000 5.148516 3.809268 3.260047 4.496149 5.452980 6.436829 6.051314 4.928445 6.104762 2.025018 1.011341 2.139507 2.297044 2.644700 3.385096 3.646446 4.228674 2.704026 4.063373 5.065080 5.171630 6.244107 4.805085 5.680249 4.913593 5.987184 4.565166 3.594968 3.859510 2.778688 3.472337 4.807588 2.311771 2.752001 2.474127 4.824958 3.205782 0.000000 0.3350975 0.1213441 0.0954580 1 -3905.43260857 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.39D-14 1.00D-09 XBig12= 2.77D+02 8.98D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.39D-14 1.00D-09 XBig12= 3.66D+01 5.82D-01. 114 vectors produced by pass 2 Test12= 5.39D-14 1.00D-09 XBig12= 9.21D-01 1.78D-01. 114 vectors produced by pass 3 Test12= 5.39D-14 1.00D-09 XBig12= 1.04D-02 1.46D-02. 114 vectors produced by pass 4 Test12= 5.39D-14 1.00D-09 XBig12= 1.56D-04 9.31D-04. 114 vectors produced by pass 5 Test12= 5.39D-14 1.00D-09 XBig12= 8.13D-07 6.13D-05. 109 vectors produced by pass 6 Test12= 5.39D-14 1.00D-09 XBig12= 3.52D-09 5.38D-06. 35 vectors produced by pass 7 Test12= 5.39D-14 1.00D-09 XBig12= 1.46D-11 3.73D-07. 3 vectors produced by pass 8 Test12= 5.39D-14 1.00D-09 XBig12= 6.10D-14 2.13D-08. 2 vectors produced by pass 9 Test12= 5.39D-14 1.00D-09 XBig12= 2.57D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 833 with 117 vectors. Isotropic polarizability for W= 0.000000 268.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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5.65362 6.68199 7.40112 7.52325 7.57980 7.93045 17.31725 17.41684 17.51592 23.37913 23.47926 23.61109 23.62976 23.64239 23.67456 23.69056 23.72194 23.73549 23.76008 23.79177 23.79991 23.83495 23.87507 23.92637 23.94415 23.99487 23.99995 35.47449 35.51388 35.51726 48.18796 49.93385 189.25386 290.54138 290.66874 290.756781020 .76607 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C N H H C O C N C H H C H H C C N C H C H H H S C C C C H C C H Br H H -0.227489 1.121547 1.084140 -0.516747 -0.099628 0.392710 0.202908 -1.039313 -0.188796 -0.122150 -0.025934 -0.179764 0.227017 0.248348 -0.844819 0.259123 0.251182 0.120607 0.044371 0.046052 -0.814600 0.303726 -0.123994 0.258085 0.278470 0.392390 0.310168 -1.016556 -0.012015 0.185249 0.692743 0.233825 -0.055106 -0.381383 0.272675 0.148295 0.241968 0.332696 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 9 10 11 12 15 18 19 20 21 23 27 28 29 30 31 33 34 36 C C C C N C O C N C C C C N C C S C C C C C C Br -0.024581 1.121547 1.084140 -0.516747 0.293082 -1.039313 -0.188796 -0.122150 0.306762 0.295601 -0.334514 0.120607 0.044371 0.438441 -0.510873 0.412561 0.310168 -1.016556 0.221810 0.185249 0.692743 0.217569 -0.139415 0.148295 2.00000 322.535 -23.461 294.349 -60.544 -12.391 188.315 390.635 -67.564 419.485 -50.436 0.649 271.857 -6.4517 -4.8526 -1.8188 0.0025 0.0038 0.0049 26.1895 46.0824 61.6671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1662 46.0813 61.6639 104.0181 126.3360 140.4345 158.4068 171.7789 194.4347 198.9001 215.6252 231.9863 248.5102 309.3576 327.6382 352.6095 358.0343 385.8232 393.4518 404.2850 421.1483 451.4843 463.8406 513.4885 520.4130 547.2462 566.3001 579.3639 591.1950 603.9568 610.4994 631.3748 648.3011 671.0979 686.4825 691.7820 699.9717 724.9290 742.4150 744.5977 777.4201 779.2611 808.1098 827.2181 864.9714 874.2283 881.2038 899.1626 911.9636 934.8608 938.5388 989.3144 1015.5683 1043.8278 1049.3787 1065.9696 1074.4440 1083.5394 1092.8693 1121.5654 1136.5264 1144.5543 1192.0346 1200.7190 1210.4078 1227.6446 1231.3845 1257.9565 1266.5211 1306.4557 1310.6782 1334.4287 1346.6439 1357.2277 1366.2120 1381.5616 1392.1258 1407.0858 1441.3414 1459.1125 1462.0681 1466.7821 1480.6537 1483.9153 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