Gaussian 16 GINC-EXP-2-47 CLIN7 TS E1-F1 ES64L-G16RevC.01 9-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 57 57 350 (6D, 7F) 6-31G(d,p) 114 114 114 114 114 114 114 114 114 C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] RmPW1PW91 6-31G(d,p) FTS # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 180.16049999999996 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;16;19;20;21;25;31;37;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;32;33;34;35;36;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9788,-1.6432,-.3246;1.8922,-.3894,-.2271;.2805,-2.0822,.9821;-.8899,-1.0746,1.1407;-.9946,-.3456,-.2388;-.2636,-1.3073,-1.191;-.1067,-3.0921,.8184;1.59,-2.4486,-.7396;-1.8169,-1.6051,1.3649;-.7347,-.3801,1.972;.9344,-2.1559,1.8553;-2.5084,1.4765,.3078;-1.0493,1.9838,.5443;-2.9845,1.2366,1.2642;-3.13,2.238,-.1704;-.2102,.9906,-.2879;-.909,3.0188,.2222;-.7892,1.942,1.6084;1.2976,.8996,-.2076;-2.4084,.1915,-.5725;2.0374,2.1751,-.5444;1.6717,3.006,.0642;3.119,2.1075,-.4365;1.82,2.4186,-1.5907;2.005,.3608,1.4478;1.1914,.8872,1.9473;2.0655,-.6279,1.8973;2.9486,.8904,1.5196;-.3115,1.3336,-1.3329;-2.3797,.5044,-1.6268;-3.5905,-.7661,-.4182;-3.4506,-1.6801,-1.0057;-3.7625,-1.0518,.6244;-4.5084,-.2887,-.7753;-.0257,-.8545,-2.1605;-.8249,-2.2276,-1.3833;3.3188,-.6357,-.6657;3.2942,-.9129,-1.7263;3.9809,.223,-.5577;3.7458,-1.4829,-.1215; g16 Output=CL_P02_sesqui_E1-F1.log nprocshared=16 mem=32GB chk=sesqui_E1-F1.chk # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,8=5,9=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TS E1-F1 Add virtual bond connecting atoms C25 and C2 Dist= 3.47D+00. Add virtual bond connecting atoms C25 and C19 Dist= 3.55D+00. Add virtual bond connecting atoms H27 and H11 Dist= 3.59D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 31 31 31 37 37 37 2 3 6 8 19 25 37 4 7 11 5 9 10 6 16 20 35 36 27 13 14 15 20 16 17 18 19 29 21 25 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.5542 1.5452 1.5515 1.0929 1.4197 1.8387 1.5127 1.5524 1.094 1.0934 1.5638 1.0914 1.0943 1.5381 1.5502 1.5488 1.0961 1.095 1.9015 1.5628 1.0949 1.0931 1.5607 1.5438 1.093 1.0962 1.5127 1.1045 1.5125 1.8791 1.1002 1.529 1.093 1.089 1.0961 1.0902 1.0878 1.0844 1.0955 1.0946 1.0946 1.0964 1.0896 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 1 1 1 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 35 3 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 16 21 5 5 5 12 12 30 19 19 19 22 22 23 2 2 2 19 19 19 26 26 27 11 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 27 31 31 31 31 31 31 37 37 37 37 37 37 3 6 8 6 8 8 19 25 37 37 37 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 35 36 35 36 36 27 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 25 25 12 30 31 30 31 31 22 23 24 23 24 24 26 27 28 26 27 28 27 28 28 25 32 33 34 33 34 34 38 39 40 39 40 40 116.2109 109.3281 106.8391 99.8934 111.3778 113.2832 119.1549 114.9856 113.8695 123.1473 105.8247 104.0485 107.1999 115.1021 110.3424 114.3947 105.5975 105.2429 110.2365 112.494 110.5463 112.5688 105.8349 102.8756 113.3213 114.3848 106.187 121.1516 98.9837 99.8008 114.1774 109.0627 113.1035 112.9853 107.6497 108.6121 110.1735 111.7738 107.0267 106.706 109.882 111.3039 102.5346 112.4968 110.8636 112.3682 111.7011 106.9609 105.2132 116.7988 104.5533 123.4956 105.0905 99.2283 118.1227 123.9025 115.152 116.0578 104.7008 102.8571 106.3341 117.8232 107.939 114.1535 107.1584 110.6991 114.2897 107.6273 108.9276 107.237 107.7818 124.6498 90.5128 108.239 89.0966 130.2071 104.2357 106.9168 112.5356 111.6019 133.4866 111.6987 112.3983 110.0145 108.2486 107.2115 107.0261 107.4838 114.5786 110.4859 107.9826 107.1175 108.8986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 37 37 1 1 1 37 37 37 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 1 4 7 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 3 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 16 16 16 21 21 21 5 5 5 12 12 12 30 30 30 2 19 26 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 25 25 25 25 25 25 37 37 37 37 37 37 37 37 37 4 4 4 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 27 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 27 27 27 27 19 25 37 19 25 37 19 25 37 4 7 11 4 7 11 4 7 11 5 35 36 5 35 36 5 35 36 16 21 16 21 26 27 28 26 27 28 38 39 40 38 39 40 38 39 40 5 9 10 5 9 10 5 9 10 27 27 27 6 16 20 6 16 20 6 16 20 1 35 36 1 35 36 1 35 36 13 19 29 13 19 29 13 19 29 12 30 31 12 30 31 12 30 31 25 16 17 18 16 17 18 16 17 18 5 30 31 5 30 31 5 30 31 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 11 11 11 11 -78.3592 0.6095 122.9666 33.7033 112.6719 -124.971 156.6465 -124.3848 -2.0277 77.1108 -165.9798 -48.8609 -40.2983 76.6111 -166.27 -160.2429 -43.3335 73.7854 -69.855 51.0787 171.5274 52.5769 173.5106 -66.0408 171.1236 -67.9427 52.506 -0.1886 -160.2077 156.408 -3.6111 -69.5548 41.5403 154.5319 163.8539 -85.0509 27.9406 62.7484 -177.2514 -53.8095 -94.9598 25.0404 148.4823 -169.9858 -49.9856 73.4563 13.0108 132.2298 -109.9034 -101.6895 17.5295 135.3963 139.4281 -101.3529 16.514 44.337 -76.1138 162.3591 19.6312 -94.5705 152.9642 -99.381 146.4173 33.952 142.4974 28.2957 -84.1697 -44.5034 -166.2096 71.1736 74.7856 -46.9206 -169.5374 -173.7783 64.5155 -58.1014 -74.0753 67.011 175.4776 173.7259 -45.1878 63.2788 47.4809 -171.4328 -62.9662 76.8975 -169.7677 -49.617 -159.0543 -45.7195 74.4312 -43.8813 69.4535 -170.3958 20.4613 122.4328 -116.6342 3.085 -119.108 1.825 121.5442 2.9979 123.9309 -116.3499 26.0535 -86.1008 154.8853 -93.5689 154.2767 35.2629 148.4534 36.2991 -82.7148 -31.3535 -169.1056 78.7083 -152.375 69.8729 -42.3132 87.4071 -50.345 -162.5311 6.0977 167.8382 -69.3641 139.4752 -58.7843 64.0134 -105.4499 56.2907 179.0883 -145.6313 -22.1986 97.4684 53.8155 177.2483 -63.0848 -74.8597 48.573 168.24 -34.3406 77.2349 -147.3852 93.787 -154.6375 -19.2576 -55.7143 66.1911 -174.6535 -176.5394 -54.6339 64.5214 64.0056 -174.0889 -54.9335 -57.4196 -34.3842 69.2373 -167.3076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 350 A 350 A 595 350 1138.3625522692 40 1.00e+00 60 F Berny optimization. saddle point Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00762 0.00032 0.00126 0.00139 0.00230 0.00255 0.00373 0.00643 0.00816 0.01189 0.01223 0.01502 0.01556 0.01632 0.01871 0.02262 0.02288 0.02548 0.02895 0.03035 0.03480 0.03517 0.03711 0.03725 0.03878 0.03953 0.04042 0.04077 0.04127 0.04167 0.04185 0.04216 0.04240 0.04380 0.04404 0.04542 0.04561 0.04611 0.04644 0.04675 0.05038 0.05212 0.05494 0.05594 0.05867 0.05958 0.06038 0.06227 0.06392 0.06551 0.07137 0.07420 0.07765 0.08223 0.08541 0.08829 0.09523 0.09908 0.10251 0.10938 0.11565 0.12188 0.12254 0.12671 0.13024 0.13844 0.14529 0.14689 0.15058 0.15229 0.15521 0.16044 0.17079 0.18354 0.19642 0.20091 0.21583 0.22042 0.22253 0.23386 0.24036 0.25086 0.26133 0.27026 0.28125 0.29696 0.30053 0.30480 0.31956 0.32098 0.32839 0.33533 0.33623 0.33922 0.34043 0.34130 0.34187 0.34214 0.34298 0.34329 0.34396 0.34452 0.34490 0.34634 0.34674 0.34800 0.34857 0.34911 0.35070 0.35199 0.35673 0.35717 0.36325 0.37097 2.989251641e-12 0.00000000e+00 Linear search 1 2 0.00003367 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 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0.00005 0.00005 0.00005 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00007 -0.00012 -0.00007 -0.00006 -0.00011 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00029 0.00036 0.00032 0.00032 2.92183 2.90084 2.91339 2.06364 2.67800 3.37478 2.84562 2.91521 2.06480 2.06589 2.93550 2.06064 2.06645 2.89038 2.91108 2.90942 2.06850 2.06638 3.49284 2.93496 2.06643 2.06236 2.92915 2.89938 2.06267 2.07031 2.84393 2.08506 2.84353 3.44900 2.07678 2.87311 2.06196 2.05591 2.06756 2.06401 2.05597 2.04829 2.06607 2.06566 2.06450 2.06789 2.05683 2.06337 2.02602 1.90807 1.86390 1.74263 1.94663 1.97845 2.08088 2.01227 1.98612 2.14631 1.85941 1.81391 1.87076 2.01168 1.92481 2.00243 1.83747 1.83568 1.92506 1.96495 1.92999 1.96449 1.84542 1.80011 1.97310 1.99377 1.85469 2.11758 1.72500 1.74068 1.99273 1.90474 1.97368 1.97071 1.88025 1.83597 1.92234 1.95314 1.86735 1.86135 1.91494 1.94526 1.78927 1.96599 1.93362 1.96135 1.95123 1.86425 1.83694 2.03480 1.82466 2.15012 1.83837 1.73869 2.05981 2.16120 2.01349 2.02011 1.83834 1.79130 1.85579 2.05348 1.88549 1.99311 1.87488 1.93172 1.99423 1.87688 1.90192 1.87411 1.88049 2.19874 1.60225 1.88419 1.52227 2.26856 1.86917 1.83968 1.94807 1.95558 2.44551 1.94996 1.96097 1.92163 1.88923 1.87126 1.86668 1.87491 1.99922 1.92784 1.88438 1.87126 1.90144 -1.37638 -0.00995 2.14616 0.57709 1.94352 -2.18356 2.72389 -2.19286 -0.03676 1.32951 -2.91548 -0.87686 -0.71804 1.32016 -2.92441 -2.81366 -0.77546 1.26316 -1.21517 0.89435 2.99926 0.91864 3.02816 -1.15012 2.99092 -1.18274 0.92217 0.00734 -2.78824 2.73139 -0.06418 -1.29794 0.63179 2.61953 2.76362 -1.58983 0.39791 1.07610 -3.11411 -0.95939 -1.66836 0.42461 2.57934 -2.97003 -0.87706 1.27767 0.24772 2.32908 -1.89743 -1.75236 0.32899 2.38567 2.45990 -1.74193 0.31475 0.85320 -1.25324 2.91057 0.32335 -1.67199 2.65645 -1.75471 2.53314 0.57839 2.46879 0.47346 -1.48129 -0.76557 -2.88882 1.25365 1.31380 -0.80945 -2.95016 -3.02506 1.13487 -1.00583 -1.28444 1.16669 3.06627 3.03655 -0.79551 1.10407 0.83038 -3.00168 -1.10210 1.32156 -2.98346 -0.88238 -2.78941 -0.81124 1.28984 -0.77805 1.20013 -2.98198 0.13796 2.11505 -2.05616 0.03086 -2.10080 0.01117 2.09819 0.03463 2.14661 -2.04956 0.47373 -1.48251 2.71609 -1.61146 2.71549 0.63090 2.61408 0.65785 -1.42674 -0.53752 -2.93052 1.38514 -2.65269 1.23750 -0.73003 1.53432 -0.85868 -2.82621 0.10453 2.92904 -1.19690 2.42152 -1.03716 1.12008 -1.84491 0.97960 3.13684 -2.56243 -0.40774 1.67860 0.91690 3.07158 -1.12526 -1.33335 0.82133 2.90768 -0.67744 1.20472 -2.62825 1.56888 -2.83214 -0.38193 -0.97855 1.14881 -3.05580 -3.08010 -0.95275 1.12584 1.11253 -3.04330 -0.96471 -0.84206 -0.34156 1.39538 -2.76565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000279 0.000034 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.493152e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 31 31 31 37 37 37 2 3 6 8 19 25 37 4 7 11 5 9 10 6 16 20 35 36 27 13 14 15 20 16 17 18 19 29 21 25 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.5462 1.5351 1.5417 1.092 1.4171 1.7858 1.5058 1.5427 1.0926 1.0932 1.5534 1.0904 1.0935 1.5295 1.5405 1.5396 1.0946 1.0935 1.8483 1.5531 1.0935 1.0914 1.55 1.5343 1.0915 1.0956 1.5049 1.1034 1.5047 1.8251 1.099 1.5204 1.0911 1.0879 1.0941 1.0922 1.088 1.0839 1.0933 1.0931 1.0925 1.0943 1.0884 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 1 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 35 3 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 16 21 5 5 5 12 12 30 19 19 19 22 22 23 2 2 2 19 19 19 26 26 27 11 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 27 31 31 31 31 31 31 37 37 37 37 37 37 3 6 8 6 8 8 19 25 37 37 37 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 35 36 35 36 36 27 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 25 25 12 30 31 30 31 31 22 23 24 23 24 24 26 27 28 26 27 28 27 28 28 25 32 33 34 33 34 34 38 39 40 39 40 40 116.0826 109.3243 106.7935 99.8453 111.5337 113.357 119.2248 115.294 113.7973 122.9742 106.5367 103.9296 107.187 115.2609 110.2832 114.7294 105.2796 105.1769 110.2976 112.583 110.5803 112.5571 105.735 103.1387 113.0499 114.2343 106.2659 121.3283 98.8356 99.7335 114.175 109.1334 113.0839 112.9131 107.7306 105.196 110.142 111.9064 106.9914 106.6475 109.7178 111.4553 102.5175 112.6426 110.7886 112.377 111.7972 106.8136 105.2484 116.586 104.5454 123.1928 105.3308 99.619 118.0187 123.8284 115.3636 115.7446 105.3298 102.634 106.3289 117.6557 108.0306 114.1965 107.4229 110.6797 114.2608 107.5372 108.972 107.3784 107.7442 125.977 91.8009 107.9585 87.2193 129.9811 107.0943 105.4076 111.6159 112.0446 140.1119 111.7246 112.355 110.1014 108.2451 107.2151 106.9532 107.4245 114.5468 110.457 107.967 107.2152 108.9447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 37 37 1 1 1 37 37 37 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 1 4 7 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 3 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 16 16 16 21 21 21 5 5 5 12 12 12 30 30 30 2 19 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 25 25 25 25 25 25 37 37 37 37 37 37 37 37 37 4 4 4 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 27 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 27 27 27 19 25 37 19 25 37 19 25 37 4 7 11 4 7 11 4 7 11 5 35 36 5 35 36 5 35 36 16 21 16 21 26 27 28 26 27 28 38 39 40 38 39 40 38 39 40 5 9 10 5 9 10 5 9 10 27 27 27 6 16 20 6 16 20 6 16 20 1 35 36 1 35 36 1 35 36 13 19 29 13 19 29 13 19 29 12 30 31 12 30 31 12 30 31 25 16 17 18 16 17 18 16 17 18 5 30 31 5 30 31 5 30 31 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 11 11 11 -78.8594 -0.5686 122.9677 33.0661 111.357 -125.1067 156.0686 -125.6406 -2.1043 76.176 -167.0435 -50.238 -41.1399 75.6406 -167.5538 -161.2098 -44.4293 72.3763 -69.6248 51.2423 171.8444 52.6334 173.5005 -65.8973 171.3667 -67.7662 52.836 0.4195 -159.7548 156.4958 -3.6784 -74.3613 36.2053 150.0925 158.3482 -91.0852 22.802 61.6563 -178.4252 -54.9688 -95.589 24.3294 147.7859 -170.1698 -50.2514 73.2051 14.1927 133.4457 -108.7155 -100.4045 18.8485 136.6873 140.9405 -99.8065 18.0323 48.8768 -71.8127 166.7564 18.527 -95.7972 152.2036 -100.5371 145.1386 33.1395 141.4518 27.1275 -84.8716 -43.8641 -165.5176 71.8289 75.2747 -46.3787 -169.0322 -173.3231 65.0235 -57.63 -73.5926 66.8469 175.6847 173.9818 -45.5787 63.2592 47.5775 -171.983 -63.1452 75.7206 -170.9382 -50.5555 -159.8204 -46.4792 73.9035 -44.5775 68.7637 -170.8535 7.925 121.1858 -117.807 1.7705 -120.3647 0.6425 120.22 1.9869 122.9941 -117.4284 27.1402 -84.9441 155.618 -92.3324 155.5833 36.1454 149.7734 37.6891 -81.7489 -30.7996 -167.9089 79.3609 -151.9892 70.9014 -41.8288 87.9084 -49.2009 -161.9311 5.9892 167.8215 -68.5765 138.7428 -59.4249 64.1771 -105.7057 56.1266 179.7286 -146.8168 -23.3622 96.1765 52.5338 175.9885 -64.4728 -76.397 47.0577 166.5963 -38.8109 69.0321 -150.5837 89.8935 -162.2635 -21.8793 -56.0676 65.821 -175.0849 -176.4777 -54.5892 64.5049 63.7426 -174.3689 -55.2748 -48.2631 -19.5906 79.931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 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1.0186472 0.5519703 0.4416575 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1908187628. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.58D-02 9.56D-02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 7.93D-03 1.10D-02. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.52D-05 9.99D-04. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.28D-07 3.92D-05. 117 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.10D-10 1.10D-06. 83 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.10D-13 4.45D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.16D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 671 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 6 6 6 6 6 1 1 1 1 1 6 6 1 1 6 1 1 6 6 6 1 1 1 6 1 1 1 1 1 6 1 1 1 1 1 6 1 1 1 -0.002851184 0.003003271 0.001634092 -0.000189253 -0.000834642 0.002784789 -0.001292842 0.004321719 -0.002855772 0.003155158 0.000497095 -0.004281702 0.000965024 -0.000869017 0.000885717 0.001460107 0.001886783 0.003977169 0.000315336 0.001050226 -0.000094828 -0.000208686 0.000667873 0.000212471 0.000443133 0.000371966 -0.000568534 0.000120796 -0.000168328 -0.000617391 -0.000451106 0.000112661 -0.000612334 0.003818013 -0.002375436 -0.001427522 -0.001121902 -0.003557380 -0.002286977 0.000762456 0.000036573 -0.000956183 0.000849401 -0.000877380 0.000410978 -0.001225913 -0.001637232 0.002813988 -0.000044609 -0.001095353 0.000201419 -0.000292636 -0.000202594 -0.000859948 0.000165804 0.000495902 0.002657990 0.000697575 0.000438177 0.002583218 -0.001672323 -0.002535291 0.000968730 0.000127986 -0.001123504 -0.000488592 -0.000734435 -0.000330263 -0.000102040 0.000115819 -0.000602476 0.001199550 -0.002151477 -0.000419450 -0.008715060 -0.000349602 0.000064911 -0.000679911 -0.000521680 -0.000437853 -0.000752644 -0.000243931 -0.000176321 -0.000250593 -0.000149895 -0.000476628 0.000468262 0.000382191 -0.000104647 0.000994651 0.002566119 0.001630607 -0.000104117 0.000017542 0.001289509 0.000732098 0.000393816 0.000385718 -0.000926638 0.001316175 -0.000455701 0.000477911 -0.000015530 -0.000218305 0.001061281 0.000485725 0.000840978 0.000617492 -0.002833537 0.000376807 0.001149489 -0.000361875 0.000454227 0.001263317 -0.000693047 -0.000397172 -0.000058526 -0.000752714 0.000969973 -0.000455304 0.008715060 0.001621649 6 -586.290884277 PT8292.100S Fri Jan 9 12:06:58 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 16 19 20 21 25 31 37 C C C C C C C C C C C C C C C 0.008008 0.040365 0.049709 0.055059 -0.013342 0.067734 0.061061 0.041240 0.041008 0.043407 0.022409 0.158459 0.237871 0.041377 0.145633 1.00000 -10.48768 -10.48070 -10.45127 -10.40780 -10.40491 -10.40441 -10.40177 -10.38886 -10.38314 -10.37902 -10.37832 -10.37146 -10.36714 -10.35778 -10.33718 -1.09128 -1.01844 -0.98782 -0.93103 -0.90608 -0.89249 -0.88002 -0.86171 -0.83782 -0.80433 -0.77496 -0.75449 -0.72390 -0.68844 -0.68221 -0.65833 -0.63939 -0.63126 -0.62083 -0.61218 -0.59952 -0.59234 -0.58789 -0.57000 -0.56700 -0.55919 -0.55452 -0.54696 -0.54064 -0.53480 -0.51730 -0.50469 -0.49823 -0.49298 -0.48708 -0.47446 -0.47371 -0.46055 -0.45366 -0.44737 -0.44006 -0.43267 -0.17868 -0.10156 -0.06708 -0.04082 -0.03512 -0.02782 -0.02324 -0.01541 0.00157 0.00662 0.01776 0.02674 0.02791 0.02972 0.03813 0.04130 0.04611 0.05232 0.05492 0.05992 0.07173 0.07546 0.07985 0.08118 0.08640 0.09789 0.10628 0.10778 0.11186 0.11834 0.12563 0.13518 0.13968 0.14915 0.16558 0.16743 0.18190 0.19343 0.19467 0.20803 0.21036 0.24028 0.27113 0.32805 0.34378 0.35023 0.35850 0.38749 0.39715 0.40256 0.41206 0.43117 0.43929 0.45515 0.47506 0.48257 0.49104 0.49923 0.50281 0.50870 0.52354 0.54009 0.54421 0.54627 0.56060 0.57117 0.59133 0.59462 0.60501 0.61495 0.63501 0.64359 0.66486 0.66815 0.67861 0.68313 0.68662 0.69435 0.70491 0.70857 0.72676 0.73824 0.73968 0.74501 0.74736 0.75135 0.75759 0.76283 0.77127 0.77303 0.78512 0.78795 0.79461 0.80205 0.80578 0.81892 0.82475 0.82875 0.83889 0.84607 0.85049 0.85457 0.86409 0.87956 0.88228 0.90349 0.91050 0.92778 0.93615 0.94275 0.97845 1.03387 1.04595 1.06596 1.12481 1.13940 1.16243 1.19494 1.19987 1.21120 1.23203 1.26354 1.29167 1.31535 1.35382 1.36271 1.40450 1.41437 1.42184 1.44352 1.46661 1.48202 1.49778 1.50871 1.53560 1.56245 1.57813 1.58439 1.60829 1.61578 1.63945 1.64866 1.65394 1.66765 1.67660 1.69426 1.70013 1.72104 1.73038 1.73513 1.74597 1.77539 1.77681 1.78782 1.80522 1.81160 1.82888 1.83328 1.84649 1.85831 1.87502 1.88273 1.88988 1.89237 1.90152 1.91554 1.92156 1.94083 1.94594 1.95310 1.95715 1.96442 1.96766 1.97504 1.97782 1.99305 2.00441 2.01149 2.01852 2.03430 2.04351 2.05433 2.06615 2.07934 2.09031 2.10434 2.11676 2.13021 2.14129 2.16017 2.17541 2.19044 2.20966 2.21617 2.23941 2.24259 2.26491 2.26962 2.27551 2.28859 2.30188 2.31641 2.32891 2.33778 2.33960 2.35396 2.37036 2.38114 2.38799 2.39804 2.40128 2.43133 2.43928 2.45696 2.47357 2.47746 2.48410 2.50353 2.52401 2.53679 2.53893 2.55968 2.58530 2.58924 2.61160 2.61934 2.63007 2.64584 2.65261 2.66457 2.67393 2.68688 2.69601 2.70044 2.70266 2.71517 2.72247 2.73740 2.74272 2.75215 2.76223 2.77436 2.79700 2.80485 2.81709 2.83335 2.84325 2.87365 2.90057 2.91028 2.94708 2.99631 3.03999 3.05136 3.11199 3.11844 3.13585 3.14824 3.16310 3.20375 3.24705 3.26445 3.27929 3.29263 3.30513 3.32013 3.32405 3.33247 3.33606 3.34875 3.35324 3.38251 3.39352 3.40574 3.41038 3.43614 3.46606 3.46937 4.09772 4.24266 4.30923 4.34577 4.37403 4.38115 4.41099 4.46812 4.52799 4.58968 4.63319 4.68751 4.77860 4.83138 4.87315 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H H H C C H H C H H C C C H H H C H H H H H C H H H H H C H H H -0.158828 0.035716 -0.287885 -0.247932 -0.014502 -0.246910 0.182056 0.170325 0.172736 0.130178 0.151372 -0.259579 -0.264486 0.155688 0.165251 -0.138269 0.162459 0.142270 0.039581 -0.116234 -0.405143 0.193109 0.168281 0.204623 -0.439063 0.230152 0.230906 0.221572 0.182621 0.138856 -0.406320 0.144206 0.140373 0.163050 0.144518 0.171567 -0.415432 0.204082 0.164694 0.190342 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 207.985 -5.170 210.870 3.980 -1.452 206.156 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8657 0.9079 0.3750 4.9639 -65.7278 -77.6086 -83.6989 1.2241 0.9100 -0.5320 9.9506 -1.9302 -8.0204 1.2241 0.9100 -0.5320 36.8747 4.1924 2.3838 10.0627 4.3561 -2.4967 9.5462 1.2032 -2.7740 0.6426 -2021.2075 -1031.6642 -471.4960 -2.2354 4.3172 10.4471 -7.2743 0.7668 -2.4801 -518.2851 -433.4040 -254.7418 0.4876 -2.3106 0.6433 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -586.2908843 4.676E-9 1.158E-6 7.3993679,-1.4303034,-5.9690645,0.9229004,0.6328413,-0.3887373 C01 [X(C15H25)] 1.9142025 0.3602652 0.1416007 -0.000000825 0.000000420 0.000002841 -0.000003524 0.000005009 -0.000001193 0.000002695 0.000001127 -0.000002358 -0.000001884 0.000000555 0.000000976 0.000000372 -0.000000825 -0.000000777 0.000000756 -0.000000362 0.000001594 0.000001154 -0.000000127 -0.000000027 0.000000004 -0.000000388 0.000000929 0.000000090 0.000000403 0.000000451 -0.000000621 0.000000467 0.000000158 0.000000310 -0.000001064 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Gaussian 16 GINC-EXP-2-47 CLIN7 TS E1-F1 ES64L-G16RevC.01 114 C1[X(C15H25)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(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 0 180.16049999999996 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TS E1-F1 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 31 31 31 37 37 37 2 3 6 8 19 25 37 4 7 11 5 9 10 6 16 20 35 36 27 13 14 15 20 16 17 18 19 29 21 25 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.5462 1.5351 1.5417 1.092 1.4171 1.7858 1.5058 1.5427 1.0926 1.0932 1.5534 1.0904 1.0935 1.5295 1.5405 1.5396 1.0946 1.0935 1.8483 1.5531 1.0935 1.0914 1.55 1.5343 1.0915 1.0956 1.5049 1.1034 1.5047 1.8251 1.099 1.5204 1.0911 1.0879 1.0941 1.0922 1.088 1.0839 1.0933 1.0931 1.0925 1.0943 1.0884 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 1 1 1 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 35 3 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 16 21 5 5 5 12 12 30 19 19 19 22 22 23 2 2 2 19 19 19 26 26 27 11 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 27 31 31 31 31 31 31 37 37 37 37 37 37 3 6 8 6 8 8 19 25 37 37 37 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 35 36 35 36 36 27 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 25 25 12 30 31 30 31 31 22 23 24 23 24 24 26 27 28 26 27 28 27 28 28 25 32 33 34 33 34 34 38 39 40 39 40 40 116.0826 109.3243 106.7935 99.8453 111.5337 113.357 119.2248 115.294 113.7973 122.9742 106.5367 103.9296 107.187 115.2609 110.2832 114.7294 105.2796 105.1769 110.2976 112.583 110.5803 112.5571 105.735 103.1387 113.0499 114.2343 106.2659 121.3283 98.8356 99.7335 114.175 109.1334 113.0839 112.9131 107.7306 105.196 110.142 111.9064 106.9914 106.6475 109.7178 111.4553 102.5175 112.6426 110.7886 112.377 111.7972 106.8136 105.2484 116.586 104.5454 123.1928 105.3308 99.619 118.0187 123.8284 115.3636 115.7446 105.3298 102.634 106.3289 117.6557 108.0306 114.1965 107.4229 110.6797 114.2608 107.5372 108.972 107.3784 107.7442 125.977 91.8009 107.9585 87.2193 129.9811 107.0943 105.4076 111.6159 112.0446 140.1119 111.7246 112.355 110.1014 108.2451 107.2151 106.9532 107.4245 114.5468 110.457 107.967 107.2152 108.9447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 37 37 1 1 1 37 37 37 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 1 4 7 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 3 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 16 16 16 21 21 21 5 5 5 12 12 12 30 30 30 2 19 26 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 25 25 25 25 25 25 37 37 37 37 37 37 37 37 37 4 4 4 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 27 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 27 27 27 27 19 25 37 19 25 37 19 25 37 4 7 11 4 7 11 4 7 11 5 35 36 5 35 36 5 35 36 16 21 16 21 26 27 28 26 27 28 38 39 40 38 39 40 38 39 40 5 9 10 5 9 10 5 9 10 27 27 27 6 16 20 6 16 20 6 16 20 1 35 36 1 35 36 1 35 36 13 19 29 13 19 29 13 19 29 12 30 31 12 30 31 12 30 31 25 16 17 18 16 17 18 16 17 18 5 30 31 5 30 31 5 30 31 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 11 11 11 11 -78.8594 -0.5686 122.9677 33.0661 111.357 -125.1067 156.0686 -125.6406 -2.1043 76.176 -167.0435 -50.238 -41.1399 75.6406 -167.5538 -161.2098 -44.4293 72.3763 -69.6248 51.2423 171.8444 52.6334 173.5005 -65.8973 171.3667 -67.7662 52.836 0.4195 -159.7548 156.4958 -3.6784 -74.3613 36.2053 150.0925 158.3482 -91.0852 22.802 61.6563 -178.4252 -54.9688 -95.589 24.3294 147.7859 -170.1698 -50.2514 73.2051 14.1927 133.4457 -108.7155 -100.4045 18.8485 136.6873 140.9405 -99.8065 18.0323 48.8768 -71.8127 166.7564 18.527 -95.7972 152.2036 -100.5371 145.1386 33.1395 141.4518 27.1275 -84.8716 -43.8641 -165.5176 71.8289 75.2747 -46.3787 -169.0322 -173.3231 65.0235 -57.63 -73.5926 66.8469 175.6847 173.9818 -45.5787 63.2592 47.5775 -171.983 -63.1452 75.7206 -170.9382 -50.5555 -159.8204 -46.4792 73.9035 -44.5775 68.7637 -170.8535 7.925 121.1858 -117.807 1.7705 -120.3647 0.6425 120.22 1.9869 122.9941 -117.4284 27.1402 -84.9441 155.618 -92.3324 155.5833 36.1454 149.7734 37.6891 -81.7489 -30.7996 -167.9089 79.3609 -151.9892 70.9014 -41.8288 87.9084 -49.2009 -161.9311 5.9892 167.8215 -68.5765 138.7428 -59.4249 64.1771 -105.7057 56.1266 179.7286 -146.8168 -23.3622 96.1765 52.5338 175.9885 -64.4728 -76.397 47.0577 166.5963 -38.8109 69.0321 -150.5837 89.8935 -162.2635 -21.8793 -56.0676 65.821 -175.0849 -176.4777 -54.5892 64.5049 63.7426 -174.3689 -55.2748 -48.2631 -19.5906 79.931 -158.4782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00549 0.00033 0.00134 0.00144 0.00231 0.00273 0.00415 0.00727 0.00890 0.01259 0.01297 0.01560 0.01610 0.01728 0.01920 0.02312 0.02379 0.02583 0.02977 0.03138 0.03570 0.03655 0.03780 0.03895 0.03979 0.04002 0.04085 0.04139 0.04194 0.04228 0.04246 0.04248 0.04310 0.04436 0.04499 0.04601 0.04608 0.04649 0.04704 0.04719 0.05106 0.05283 0.05584 0.05650 0.05955 0.06033 0.06146 0.06325 0.06506 0.06676 0.07283 0.07634 0.07983 0.08441 0.08910 0.09046 0.09863 0.10126 0.10580 0.11214 0.11861 0.12339 0.12388 0.13090 0.13245 0.14090 0.14687 0.14876 0.15209 0.15417 0.15816 0.16266 0.17557 0.19007 0.20444 0.20990 0.22450 0.23035 0.23283 0.24427 0.25113 0.26169 0.27402 0.28371 0.29321 0.30701 0.31279 0.31671 0.32200 0.32321 0.33175 0.33648 0.33727 0.34201 0.34280 0.34368 0.34500 0.34583 0.34631 0.34670 0.34698 0.34719 0.34796 0.34917 0.34991 0.35119 0.35190 0.35234 0.35315 0.35403 0.35446 0.35907 0.36651 0.37162 R6 D31 R30 D42 D28 1 -0.29627 -0.29500 0.29369 0.17567 0.16571 D133 A73 D41 D142 A75 Angle between quadratic step and forces= 77.81 degrees. 1 2 0.00002251 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.92185 2.90086 2.91340 2.06364 2.67801 3.37472 2.84563 2.91520 2.06480 2.06589 2.93550 2.06064 2.06645 2.89038 2.91107 2.90943 2.06850 2.06638 3.49283 2.93496 2.06643 2.06236 2.92915 2.89938 2.06267 2.07031 2.84393 2.08506 2.84353 3.44899 2.07678 2.87311 2.06196 2.05591 2.06756 2.06401 2.05597 2.04829 2.06607 2.06566 2.06450 2.06789 2.05683 2.06336 2.02602 1.90807 1.86390 1.74263 1.94663 1.97845 2.08087 2.01226 1.98614 2.14630 1.85942 1.81391 1.87077 2.01168 1.92481 2.00241 1.83748 1.83568 1.92506 1.96494 1.92999 1.96449 1.84542 1.80011 1.97309 1.99376 1.85469 2.11758 1.72501 1.74068 1.99273 1.90474 1.97369 1.97071 1.88025 1.83602 1.92234 1.95314 1.86735 1.86135 1.91494 1.94526 1.78927 1.96598 1.93363 1.96135 1.95123 1.86425 1.83693 2.03481 1.82466 2.15012 1.83837 1.73868 2.05981 2.16121 2.01347 2.02012 1.83835 1.79130 1.85579 2.05348 1.88549 1.99311 1.87488 1.93172 1.99423 1.87688 1.90192 1.87411 1.88049 2.19871 1.60223 1.88423 1.52226 2.26860 1.86915 1.83971 1.94807 1.95555 2.44541 1.94996 1.96096 1.92163 1.88923 1.87126 1.86669 1.87491 1.99922 1.92784 1.88438 1.87126 1.90144 -1.37636 -0.00992 2.14619 0.57711 1.94355 -2.18352 2.72391 -2.19284 -0.03673 1.32952 -2.91546 -0.87682 -0.71803 1.32018 -2.92437 -2.81364 -0.77544 1.26320 -1.21518 0.89435 2.99925 0.91863 3.02816 -1.15013 2.99091 -1.18274 0.92216 0.00732 -2.78825 2.73137 -0.06420 -1.29785 0.63190 2.61961 2.76370 -1.58974 0.39797 1.07611 -3.11411 -0.95939 -1.66834 0.42463 2.57935 -2.97002 -0.87705 1.27767 0.24771 2.32907 -1.89744 -1.75239 0.32897 2.38564 2.45988 -1.74195 0.31472 0.85306 -1.25337 2.91045 0.32336 -1.67198 2.65645 -1.75470 2.53315 0.57839 2.46880 0.47346 -1.48129 -0.76557 -2.88883 1.25365 1.31379 -0.80946 -2.95017 -3.02506 1.13487 -1.00583 -1.28443 1.16670 3.06628 3.03656 -0.79550 1.10408 0.83038 -3.00167 -1.10209 1.32157 -2.98343 -0.88236 -2.78939 -0.81122 1.28986 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1.83747 1.83568 1.92506 1.96495 1.92999 1.96449 1.84542 1.80011 1.97310 1.99376 1.85469 2.11758 1.72500 1.74068 1.99273 1.90474 1.97369 1.97071 1.88025 1.83599 1.92234 1.95314 1.86735 1.86135 1.91494 1.94526 1.78927 1.96599 1.93362 1.96135 1.95123 1.86425 1.83694 2.03480 1.82466 2.15012 1.83837 1.73868 2.05981 2.16120 2.01349 2.02011 1.83834 1.79130 1.85579 2.05348 1.88549 1.99311 1.87488 1.93172 1.99423 1.87688 1.90192 1.87410 1.88049 2.19873 1.60225 1.88421 1.52227 2.26858 1.86916 1.83968 1.94807 1.95557 2.44547 1.94996 1.96097 1.92163 1.88923 1.87126 1.86668 1.87491 1.99922 1.92784 1.88438 1.87126 1.90144 -1.37638 -0.00993 2.14617 0.57709 1.94354 -2.18354 2.72389 -2.19285 -0.03674 1.32951 -2.91547 -0.87685 -0.71804 1.32017 -2.92439 -2.81365 -0.77545 1.26317 -1.21518 0.89435 2.99926 0.91864 3.02816 -1.15012 2.99092 -1.18274 0.92217 0.00734 -2.78825 2.73138 -0.06421 -1.29790 0.63183 2.61957 2.76367 -1.58979 0.39795 1.07610 -3.11411 -0.95939 -1.66834 0.42463 2.57935 -2.97003 -0.87706 1.27766 0.24772 2.32907 -1.89744 -1.75237 0.32898 2.38566 2.45989 -1.74194 0.31474 0.85315 -1.25329 2.91051 0.32336 -1.67198 2.65645 -1.75470 2.53315 0.57839 2.46880 0.47347 -1.48129 -0.76558 -2.88883 1.25365 1.31380 -0.80945 -2.95016 -3.02506 1.13487 -1.00584 -1.28444 1.16669 3.06627 3.03655 -0.79550 1.10408 0.83038 -3.00167 -1.10209 1.32156 -2.98345 -0.88237 -2.78940 -0.81123 1.28985 -0.77804 1.20013 -2.98198 0.13809 2.11506 -2.05615 0.03087 -2.10079 0.01118 2.09820 0.03464 2.14662 -2.04955 0.47372 -1.48252 2.71608 -1.61147 2.71548 0.63089 2.61407 0.65783 -1.42675 -0.53753 -2.93054 1.38513 -2.65269 1.23748 -0.73004 1.53431 -0.85870 -2.82622 0.10452 2.92904 -1.19689 2.42151 -1.03715 1.12010 -1.84492 0.97961 3.13685 -2.56240 -0.40771 1.67864 0.91691 3.07160 -1.12524 -1.33335 0.82134 2.90769 -0.67741 1.20477 -2.62822 1.56891 -2.83210 -0.38190 -0.97855 1.14881 -3.05580 -3.08011 -0.95275 1.12584 1.11253 -3.04330 -0.96471 -0.84217 -0.34169 1.39526 -2.76577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000166 0.000023 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.688349e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 11 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 31 31 31 37 37 37 2 3 6 8 19 25 37 4 7 11 5 9 10 6 16 20 35 36 27 13 14 15 20 16 17 18 19 29 21 25 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.5462 1.5351 1.5417 1.092 1.4171 1.7858 1.5058 1.5427 1.0926 1.0932 1.5534 1.0904 1.0935 1.5295 1.5405 1.5396 1.0946 1.0935 1.8483 1.5531 1.0935 1.0914 1.55 1.5343 1.0915 1.0956 1.5049 1.1034 1.5047 1.8251 1.099 1.5204 1.0911 1.0879 1.0941 1.0922 1.088 1.0839 1.0933 1.0931 1.0925 1.0943 1.0884 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 1 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 35 3 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 16 21 5 5 5 12 12 30 19 19 19 22 22 23 2 2 2 19 19 19 26 26 27 11 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 27 31 31 31 31 31 31 37 37 37 37 37 37 3 6 8 6 8 8 19 25 37 37 37 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 35 36 35 36 36 27 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 25 25 12 30 31 30 31 31 22 23 24 23 24 24 26 27 28 26 27 28 27 28 28 25 32 33 34 33 34 34 38 39 40 39 40 40 116.0826 109.3243 106.7935 99.8453 111.5337 113.357 119.2248 115.294 113.7973 122.9742 106.5367 103.9296 107.187 115.2609 110.2832 114.7294 105.2796 105.1769 110.2976 112.583 110.5803 112.5571 105.735 103.1387 113.0499 114.2343 106.2659 121.3283 98.8356 99.7335 114.175 109.1334 113.0839 112.9131 107.7306 105.196 110.142 111.9064 106.9914 106.6475 109.7178 111.4553 102.5175 112.6426 110.7886 112.377 111.7972 106.8136 105.2484 116.586 104.5454 123.1928 105.3308 99.619 118.0187 123.8284 115.3636 115.7446 105.3298 102.634 106.3289 117.6557 108.0306 114.1965 107.4229 110.6797 114.2608 107.5372 108.972 107.3784 107.7442 125.977 91.8009 107.9585 87.2193 129.9811 107.0943 105.4076 111.6159 112.0446 140.1119 111.7246 112.355 110.1014 108.2451 107.2151 106.9532 107.4245 114.5468 110.457 107.967 107.2152 108.9447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 37 37 1 1 1 37 37 37 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 1 4 7 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 3 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 16 16 16 21 21 21 5 5 5 12 12 12 30 30 30 2 19 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 25 25 25 25 25 25 37 37 37 37 37 37 37 37 37 4 4 4 4 4 4 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 27 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 27 27 27 19 25 37 19 25 37 19 25 37 4 7 11 4 7 11 4 7 11 5 35 36 5 35 36 5 35 36 16 21 16 21 26 27 28 26 27 28 38 39 40 38 39 40 38 39 40 5 9 10 5 9 10 5 9 10 27 27 27 6 16 20 6 16 20 6 16 20 1 35 36 1 35 36 1 35 36 13 19 29 13 19 29 13 19 29 12 30 31 12 30 31 12 30 31 25 16 17 18 16 17 18 16 17 18 5 30 31 5 30 31 5 30 31 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 11 11 11 -78.8594 -0.5686 122.9677 33.0661 111.357 -125.1067 156.0686 -125.6406 -2.1043 76.176 -167.0435 -50.238 -41.1399 75.6406 -167.5538 -161.2098 -44.4293 72.3763 -69.6248 51.2423 171.8444 52.6334 173.5005 -65.8973 171.3667 -67.7662 52.836 0.4195 -159.7548 156.4958 -3.6784 -74.3613 36.2053 150.0925 158.3482 -91.0852 22.802 61.6563 -178.4252 -54.9688 -95.589 24.3294 147.7859 -170.1698 -50.2514 73.2051 14.1927 133.4457 -108.7155 -100.4045 18.8485 136.6873 140.9405 -99.8065 18.0323 48.8768 -71.8127 166.7564 18.527 -95.7972 152.2036 -100.5371 145.1386 33.1395 141.4518 27.1275 -84.8716 -43.8641 -165.5176 71.8289 75.2747 -46.3787 -169.0322 -173.3231 65.0235 -57.63 -73.5926 66.8469 175.6847 173.9818 -45.5787 63.2592 47.5775 -171.983 -63.1452 75.7206 -170.9382 -50.5555 -159.8204 -46.4792 73.9035 -44.5775 68.7637 -170.8535 7.925 121.1858 -117.807 1.7705 -120.3647 0.6425 120.22 1.9869 122.9941 -117.4284 27.1402 -84.9441 155.618 -92.3324 155.5833 36.1454 149.7734 37.6891 -81.7489 -30.7996 -167.9089 79.3609 -151.9892 70.9014 -41.8288 87.9084 -49.2009 -161.9311 5.9892 167.8215 -68.5765 138.7428 -59.4249 64.1771 -105.7057 56.1266 179.7286 -146.8168 -23.3622 96.1765 52.5338 175.9885 -64.4728 -76.397 47.0577 166.5963 -38.8109 69.0321 -150.5837 89.8935 -162.2635 -21.8793 -56.0676 65.821 -175.0849 -176.4777 -54.5892 64.5049 63.7426 -174.3689 -55.2748 -48.2631 -19.5906 79.931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 350 A 350 A 350 595 350 57 57 1146.4473601907 40 40 40 1.00e+00 60 F 0.000000 1.546174 0.000000 1.535069 2.614224 0.000000 2.424122 3.140914 1.542658 0.000000 2.348111 2.866166 2.459181 1.553397 0.000000 1.541703 2.518954 2.354276 2.415086 1.529522 0.000000 2.131093 3.504808 1.092645 2.177686 3.045187 2.666737 0.000000 1.092033 2.135151 2.186223 3.387775 3.354616 2.214572 2.389370 0.000000 3.256965 4.185687 2.176224 1.090444 2.189289 3.005870 2.324021 4.089414 0.000000 3.105403 3.376338 2.207080 1.093517 2.216315 3.313021 3.009608 4.103292 1.741147 0.000000 2.232457 2.887826 1.093224 2.232923 3.367133 3.368833 1.737409 2.678218 2.834436 2.440245 0.000000 4.687181 4.775231 4.527978 3.093348 2.411834 3.854093 5.129107 5.736813 3.274855 3.023873 5.207866 0.000000 4.222114 3.833074 4.276126 3.090752 2.443424 3.781325 5.134991 5.291409 3.719558 2.747746 4.769219 1.553112 0.000000 5.093479 5.295582 4.596523 3.060832 2.920751 4.421409 5.136235 6.149864 2.992013 2.807650 5.158502 1.093508 2.185762 0.000000 5.630372 5.648171 5.583264 4.168027 3.339361 4.659724 6.150055 6.653611 4.281878 4.105256 6.290213 1.091354 2.206352 1.752310 0.000000 2.879095 2.505369 3.347836 2.580688 1.540474 2.456097 4.207453 3.894981 3.446302 2.667767 3.980443 2.408135 1.534284 3.163454 3.171600 0.000000 5.039035 4.417543 5.270769 4.165202 3.379693 4.573964 6.158228 6.065799 4.805556 3.793807 5.731138 2.215594 1.091520 2.925001 2.380536 2.195577 0.000000 4.417704 3.968296 4.192944 3.032262 2.939076 4.302902 5.116894 5.493697 3.665917 2.323772 4.453004 2.195502 1.095560 2.318715 2.938825 2.191482 1.755983 0.000000 2.557058 1.417141 3.355158 3.210364 2.590947 2.860637 4.337112 3.392199 4.264015 3.198334 3.711021 3.857597 2.673398 4.498578 4.612643 1.504944 3.076767 2.931178 0.000000 3.836623 4.326421 3.819667 2.597456 1.539602 2.675553 4.199322 4.771968 2.685338 3.085857 4.731379 1.550042 2.494353 2.177642 2.198000 2.339235 3.274993 3.221943 3.766347 0.000000 3.950540 2.578134 4.831640 4.651095 3.932931 4.199997 5.823281 4.627652 5.688023 4.481728 5.072684 4.658940 3.264683 5.388905 5.179423 2.543454 3.154433 3.535765 1.504732 4.843729 0.000000 4.701058 3.408309 5.340564 4.902859 4.266737 4.862412 6.376605 5.496069 5.884883 4.526229 5.527069 4.429541 2.925299 5.091191 4.848985 2.761758 2.568701 3.069520 2.148126 4.961370 1.091142 0.000000 4.303712 2.781581 5.231256 5.311809 4.769460 4.845996 6.222364 4.797451 6.388408 5.115243 5.301219 5.684288 4.260355 6.350717 6.247546 3.502203 4.169456 4.372573 2.189322 5.825044 1.087938 1.773715 0.000000 4.308706 3.101687 5.381113 5.166458 4.155460 4.260500 6.280905 4.908591 6.147480 5.160705 5.785910 4.828581 3.611805 5.711048 5.186124 2.803694 3.352221 4.152532 2.110318 4.878232 1.094103 1.760908 1.762446 0.000000 2.817683 1.785824 2.993452 3.181066 3.445128 3.792527 4.066515 3.543478 4.232873 2.813079 2.772359 4.708450 3.515279 4.976103 5.630191 2.825255 4.082275 3.159969 1.825125 4.780186 2.654697 2.987352 2.762056 3.623174 0.000000 3.406700 2.583378 3.293824 2.972105 3.291976 4.065156 4.377493 4.305435 3.946070 2.299246 3.145956 4.011035 2.778077 4.169752 4.911734 2.570536 3.359742 2.195621 2.081015 4.390781 2.828234 2.779007 3.196674 3.807017 1.092227 0.000000 2.614776 2.120135 2.381336 2.920053 3.605131 3.828454 3.381323 3.219553 3.872412 2.624807 1.848328 5.106543 4.148081 5.213216 6.120181 3.438407 4.883910 3.709163 2.658292 5.018598 3.693731 4.066219 3.752179 4.601073 1.087973 1.734381 0.000000 3.639825 2.357471 3.969768 4.264660 4.448866 4.687343 5.007790 4.182646 5.312545 3.850251 3.621549 5.590949 4.254126 5.896334 6.437334 3.630860 4.612316 3.872656 2.380956 5.753399 2.616948 2.927828 2.314499 3.650395 1.083910 1.800016 1.801047 0.000000 3.388284 3.005246 4.153691 3.480332 2.108135 2.632456 4.897236 4.262768 4.241060 3.721302 4.890297 2.740869 2.113436 3.716039 3.189885 1.103366 2.361139 3.034904 2.009279 2.491249 2.613494 2.925975 3.629927 2.414290 3.690999 3.556782 4.374568 4.352196 0.000000 4.176070 4.560909 4.510942 3.500076 2.128274 2.812733 4.868373 5.010844 3.688342 4.036074 5.477647 2.159843 2.918782 3.035531 2.384354 2.571853 3.414673 3.861635 3.935016 1.098983 4.815602 5.004980 5.824408 4.602070 5.276448 4.990204 5.642496 6.161752 2.222901 0.000000 4.617825 5.459715 4.281389 3.115665 2.618190 3.433644 4.308457 5.421685 2.633301 3.739521 5.215342 2.577989 3.844884 2.672029 3.027839 3.786584 4.655266 4.381371 5.134389 1.520383 6.316847 6.449750 7.261486 6.366501 5.923123 5.540720 5.940656 6.961825 3.974022 2.126011 0.000000 4.449267 5.514451 4.213632 3.389577 2.883207 3.190906 4.010281 5.074137 2.886569 4.238717 5.225613 3.528842 4.623609 3.708428 3.998018 4.233626 5.450605 5.188705 5.428466 2.176571 6.684719 6.978932 7.566661 6.671817 6.241382 6.036428 6.165063 7.281857 4.332929 2.503965 1.093318 0.000000 4.825350 5.708527 4.136658 2.895383 2.962914 3.917502 4.120174 5.651259 2.121526 3.379967 4.931724 2.824350 4.055735 2.484345 3.418204 4.173505 4.967347 4.327428 5.449616 2.184181 6.703528 6.767069 7.602497 6.915715 5.913756 5.451862 5.793719 6.980261 4.605608 3.059816 1.093101 1.771595 0.000000 5.636241 6.388527 5.365251 4.146274 3.537605 4.364512 5.395158 6.437938 3.654642 4.656912 6.288799 2.865244 4.321202 2.962078 2.918622 4.486089 4.959212 4.934323 5.921009 2.155643 6.966543 7.009473 7.968672 6.918992 6.828849 6.368308 6.928585 7.839229 4.510658 2.424183 1.092484 1.759510 1.756367 0.000000 2.226474 2.749527 3.370395 3.405354 2.202372 1.094601 3.700941 2.667429 4.022497 4.196598 4.315863 4.189857 4.030331 4.955927 4.812442 2.618996 4.608118 4.733844 2.920987 3.039464 3.978596 4.731550 4.633498 3.767617 4.243447 4.569826 4.486928 4.991425 2.340957 2.766761 3.949083 3.685766 4.637836 4.712274 0.000000 2.162793 3.463650 2.599122 2.771465 2.199425 1.093482 2.442963 2.502831 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AuxInfo=1/0/N:1;2;3;4;5;6;12;13;16;19;20;21;25;31;37;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;32;33;34;35;36;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9718,-1.6376,-.3178;1.8814,-.392,-.2101;.2671,-2.0726,.9748;-.8794,-1.0529,1.134;-.9841,-.3405,-.2425;-.2562,-1.299,-1.1863;-.1369,-3.0729,.8013;1.5852,-2.4416,-.73;-1.8117,-1.566,1.3719;-.7078,-.3531,1.9565;.9158,-2.1716,1.8491;-2.4885,1.4596,.3173;-1.0398,1.9751,.5354;-2.9449,1.2015,1.2769;-3.1266,2.2188,-.1382;-.2074,.9888,-.2942;-.9077,3.0081,.2085;-.771,1.9418,1.597;1.292,.8967,-.204;-2.3898,.194,-.5722;2.0368,2.1601,-.5409;1.6557,2.9994,.043;3.114,2.094,-.4037;1.8479,2.383,-1.5952;1.9577,.3594,1.4082;1.1752,.9636,1.8726;1.9037,-.6102,1.8987;2.934,.8173,1.5184;-.3087,1.3285,-1.3391;-2.359,.5175,-1.622;-3.5614,-.7639,-.4252;-3.4213,-1.6691,-1.022;-3.7276,-1.0611,.6135;-4.4816,-.2875,-.7714;-.011,-.8464,-2.1523;-.8207,-2.215,-1.3814;3.3046,-.6403,-.6348;3.2855,-.9341,-1.6888;3.9622,.2216,-.5384;3.73,-1.4753,-.0743; 1.0186472 0.5519703 0.4416575 1 -586.290884277 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1908187628. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.58D+01 2.10D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 6.33D+00 2.97D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.34D-02 2.85D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 9.68D-05 7.44D-04. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.22D-07 2.39D-05. 79 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.35D-10 9.11D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.37D-13 2.79D-08. 1 vectors produced by pass 7 Test12= 1.67D-14 1.00D-09 XBig12= 1.32D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 683 with 123 vectors. Isotropic polarizability for W= 0.000000 144.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H H H C C H H C H H C C C H H H C H H H H H C H H H H H C H H H -0.158828 0.035716 -0.287885 -0.247931 -0.014503 -0.246910 0.182055 0.170325 0.172736 0.130178 0.151372 -0.259579 -0.264487 0.155688 0.165251 -0.138270 0.162459 0.142270 0.039581 -0.116234 -0.405142 0.193109 0.168281 0.204623 -0.439063 0.230152 0.230906 0.221572 0.182621 0.138856 -0.406320 0.144206 0.140373 0.163050 0.144518 0.171567 -0.415432 0.204082 0.164694 0.190342 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 16 19 20 21 25 31 37 C C C C C C C C C C C C C C C 0.011497 0.035716 0.045543 0.054982 -0.014503 0.069176 0.061360 0.040242 0.044351 0.039581 0.022622 0.160870 0.243567 0.041309 0.143686 1.00000 162.411 -1.976 145.721 1.051 -0.412 125.059 205.316 -4.940 208.903 3.159 -1.520 203.440 -256.0696 -9.1005 -0.0004 -0.0002 0.0004 6.0419 9.2188 102.5711 110.9729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -256.0696 102.5674 110.9705 135.2310 160.8853 187.6208 204.2750 227.6803 237.6004 249.6436 268.3212 295.1494 303.3028 319.1666 350.6803 388.5870 404.7018 410.4295 442.5377 479.2982 501.6889 534.6237 580.9476 585.3696 601.2050 605.6891 710.5992 760.2713 791.5100 821.5959 831.8474 852.7328 871.2255 897.8091 915.4869 940.9576 953.4549 960.4033 966.3970 981.0771 1002.1615 1011.1287 1034.6201 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