Gaussian 16 GINC-EXP-1-21 CLIN7 Title Card Required ES64L-G16RevC.01 10-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 57 57 350 (6D, 7F) 6-31G(d,p) 114 114 114 114 114 114 114 114 114 114 114 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)] C1[X(C15H25)] C1[X(C15H25)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=5,notrust) freq 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:.9837,-1.5771,.1139;1.9416,-.3553,-.013;.265,-1.5988,1.4816;-1.0379,-.7829,1.2723;-1.0048,-.3574,-.2126;-.2064,-1.4888,-.8507;.0286,-2.6304,1.749;1.5902,-2.4731,-.0431;-1.9121,-1.4103,1.4549;-1.1215,.0662,1.9559;.8774,-1.2119,2.2979;-2.558,1.4952,-.2186;-1.156,2.1062,.0255;-3.0949,1.407,.7295;-3.1679,2.1223,-.8703;-.1967,.9605,-.3491;-.9817,2.998,-.5797;-1.0275,2.3981,1.0711;1.1904,.9236,.087;-2.3413,.0899,-.8212;1.8408,2.1486,.5548;1.7768,2.0848,1.6563;2.9054,2.1932,.326;1.3218,3.0586,.2593;3.11,-.4556,.9842;2.7892,-.3572,2.022;3.5707,-1.4389,.8714;3.8877,.2858,.7943;.0075,1.0653,-1.4434;-2.1602,.2094,-1.9004;-3.5238,-.849,-.6481;-3.3123,-1.8437,-1.048;-3.8122,-.956,.4005;-4.3935,-.4626,-1.1839;.0518,-1.3104,-1.8974;-.771,-2.4258,-.8136;2.5825,-.2965,-1.4445;1.8434,-.2321,-2.2419;3.2815,.5362,-1.5416;3.1439,-1.2255,-1.5693; g16 Output=CL_P02_sesqui_IRCF1.log nprocshared=16 mem=32GB # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 1/8=5,9=1,18=20,19=15,26=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=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=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 1/8=5,9=1,18=20,19=15,26=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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 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 13 14 15 20 16 17 18 19 29 21 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.5578 1.5452 1.5345 1.0932 1.4866 1.5394 1.5695 1.5514 1.0916 1.0914 1.545 1.0914 1.0933 1.5247 1.5519 1.5352 1.0928 1.0946 1.5488 1.0931 1.0908 1.5443 1.5405 1.0918 1.0931 1.4544 1.1181 1.4637 1.1008 1.5198 1.1052 1.0898 1.0885 1.0907 1.0917 1.0912 1.0928 1.0927 1.0921 1.0892 1.0915 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 3 3 6 1 1 1 19 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 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 5 5 5 12 12 30 19 19 19 22 22 23 2 2 2 26 26 27 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 37 37 37 37 37 37 3 6 8 6 8 8 19 25 37 25 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 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 12 30 31 30 31 31 22 23 24 23 24 24 26 27 28 27 28 28 32 33 34 33 34 34 38 39 40 39 40 40 111.6645 112.3691 106.853 101.3301 111.9413 112.7788 111.0071 111.2733 110.7833 113.3311 103.6225 106.4614 105.2986 109.3139 113.3292 110.3792 112.6905 105.8612 104.8627 110.3497 112.8522 109.6504 112.87 106.2953 102.0687 109.2413 116.2717 108.7038 120.4081 99.8481 100.703 115.3561 109.2377 113.7973 110.5481 107.1012 109.8615 111.9311 107.0698 106.853 109.5091 111.6182 103.4103 112.2949 111.2519 111.9183 110.9798 107.0623 106.615 116.6596 105.119 122.6687 106.3764 96.9866 118.9197 121.1235 119.8938 103.449 106.0841 116.8841 107.87 114.1154 107.8644 104.1536 113.6568 113.6402 105.5566 106.9337 111.9933 112.7829 108.1815 112.5758 107.6837 108.2954 107.0569 111.7194 112.0314 110.1857 108.2458 107.2591 107.1771 113.1299 111.7932 106.3874 108.9259 108.3777 108.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 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 25 25 37 37 1 1 1 19 19 19 37 37 37 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 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 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 13 13 29 29 2 2 2 16 16 16 5 5 5 12 12 12 30 30 30 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 2 2 2 2 2 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 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 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 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 19 19 25 25 25 25 25 25 25 25 25 37 37 37 37 37 37 37 37 37 4 4 4 4 4 4 4 4 4 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 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 21 21 21 21 21 21 31 31 31 31 31 31 31 31 31 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 16 21 26 27 28 26 27 28 26 27 28 38 39 40 38 39 40 38 39 40 5 9 10 5 9 10 5 9 10 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 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 2 21 2 21 22 23 24 22 23 24 32 33 34 32 33 34 32 33 34 -61.4283 65.7843 -175.985 51.6551 178.8677 -62.9016 175.8586 -56.9288 61.302 89.7144 -151.7031 -33.8933 -30.1023 88.4801 -153.7101 -150.528 -31.9455 85.8643 -70.949 52.0069 172.673 48.3656 171.3215 -68.0125 168.1976 -68.8465 51.8195 -28.882 154.0092 -154.9597 27.9314 90.0755 -87.0334 -67.5448 51.4496 169.5425 58.3913 177.3857 -64.5214 171.6514 -69.3543 48.7386 58.3877 -178.2018 -60.492 -60.7236 62.6869 -179.6033 179.5054 -57.084 60.6258 0.891 118.8935 -122.3515 -116.975 1.0275 119.7825 124.9038 -117.0937 1.6612 28.9397 -86.0184 161.9995 -89.5366 155.5052 43.5231 152.1708 37.2127 -74.7695 -48.0577 -172.0909 67.3435 67.2939 -56.7393 -177.305 -178.6226 57.3442 -63.2215 -81.3272 59.9448 166.0042 168.0647 -50.6633 55.3961 41.1131 -177.6149 -71.5555 74.6836 -171.9059 -51.6323 -161.2566 -47.8461 72.4274 -42.6192 70.7913 -168.9352 114.4018 -124.7668 -4.7851 -127.0601 -6.2286 113.7531 -4.438 116.3934 -123.6249 30.1549 -81.956 158.2117 -88.9128 158.9763 39.1441 152.9715 40.8606 -78.9716 -22.8651 -161.2454 88.9362 -143.9515 77.6682 -32.1502 96.5092 -41.8712 -151.6895 29.855 -152.9998 164.4438 -18.4109 -80.9729 96.1723 -84.4912 29.8666 159.5143 98.4278 -147.2144 -17.5667 -56.6094 65.0429 -175.7341 -177.4494 -55.7971 63.4259 62.7152 -175.6325 -56.4095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 350 A 350 A 595 350 1139.6537472105 40 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00173 0.00230 0.00257 0.00345 0.00486 0.00830 0.01127 0.01471 0.01537 0.02002 0.02106 0.02199 0.02819 0.03141 0.03683 0.03872 0.04026 0.04159 0.04366 0.04664 0.04793 0.04811 0.05062 0.05087 0.05125 0.05132 0.05172 0.05421 0.05450 0.05523 0.05580 0.05665 0.05681 0.05731 0.05916 0.06120 0.06396 0.06492 0.06682 0.06826 0.06840 0.07091 0.07207 0.07326 0.07414 0.07496 0.07602 0.08300 0.09226 0.09771 0.10111 0.10513 0.11928 0.12730 0.14478 0.15141 0.15942 0.15988 0.15997 0.16000 0.16000 0.16006 0.16015 0.16067 0.16120 0.16166 0.16408 0.16739 0.18197 0.19647 0.21466 0.24101 0.24617 0.25487 0.25794 0.25873 0.26186 0.26588 0.27098 0.27631 0.27982 0.28268 0.28600 0.29018 0.30437 0.31781 0.32144 0.33104 0.33600 0.34295 0.34429 0.34449 0.34460 0.34460 0.34511 0.34515 0.34527 0.34574 0.34587 0.34604 0.34612 0.34631 0.34670 0.34681 0.34707 0.34716 0.34725 0.34765 0.34861 0.35160 0.35423 0.36021 0.36505 -2.12193723e-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 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 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 2.94389 2.91258 2.89988 2.06596 2.80486 2.91101 2.96927 2.93067 2.06379 2.06186 2.92704 2.06180 2.06743 2.88201 2.93046 2.90142 2.06593 2.06827 2.92571 2.06654 2.06192 2.91613 2.91361 2.06330 2.06568 2.75115 2.11015 2.76590 2.07938 2.87213 2.08960 2.05681 2.06169 2.06116 2.06336 2.06186 2.06550 2.06541 2.06435 2.05835 2.06303 2.06500 1.95239 1.96535 1.86480 1.76028 1.95431 1.96855 1.95219 1.94351 1.92729 1.97411 1.79739 1.86149 1.83283 1.89782 1.98671 1.92236 1.97334 1.85060 1.83234 1.92791 1.96675 1.92471 1.96164 1.85203 1.79065 1.90555 2.02710 1.88865 2.10109 1.74414 1.75736 2.01486 1.90444 1.98212 1.93455 1.86928 1.91661 1.95460 1.86731 1.86546 1.91017 1.94984 1.80550 1.95965 1.94166 1.95131 1.94022 1.86719 1.86358 2.02186 1.83901 2.13399 1.85923 1.70982 2.08027 2.12026 2.08169 1.80321 1.85275 2.04069 1.88235 1.99188 1.88310 1.81764 1.99973 1.96701 1.86278 1.84299 1.95732 1.96873 1.88794 1.96348 1.87998 1.89040 1.86897 1.94992 1.95560 1.92322 1.88899 1.87255 1.86985 1.97072 1.95526 1.85336 1.90298 1.89367 1.88450 -1.12018 1.10772 -3.11084 0.84791 3.07581 -1.14275 3.01850 -1.03679 1.02784 1.49891 -2.72706 -0.66853 -0.59398 1.46324 -2.76142 -2.69148 -0.63426 1.42427 -1.21578 0.92591 3.03138 0.86780 3.00949 -1.16823 2.95509 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1.91014 1.94986 1.80552 1.95963 1.94166 1.95128 1.94026 1.86718 1.86358 2.02182 1.83886 2.13402 1.85929 1.70990 2.08027 2.12026 2.08170 1.80322 1.85276 2.04067 1.88235 1.99188 1.88311 1.81781 1.99969 1.96692 1.86284 1.84294 1.95730 1.96878 1.88794 1.96345 1.87997 1.89040 1.86896 1.94991 1.95559 1.92323 1.88899 1.87254 1.86986 1.97066 1.95529 1.85339 1.90298 1.89369 1.88447 -1.12006 1.10777 -3.11077 0.84803 3.07586 -1.14269 3.01861 -1.03674 1.02790 1.49904 -2.72688 -0.66835 -0.59383 1.46343 -2.76122 -2.69135 -0.63409 1.42444 -1.21581 0.92592 3.03138 0.86773 3.00947 -1.16825 2.95507 -1.18638 0.91908 -0.46780 2.72125 -2.67914 0.50991 1.60179 -1.49235 -1.25776 0.81984 2.88060 0.95815 3.03575 -1.18668 2.92163 -1.28396 0.77680 0.97415 3.13083 -1.09894 -1.11271 1.04397 3.09738 3.08830 -1.03820 1.01521 0.10266 2.17724 -2.03786 -1.93791 0.13667 2.20476 2.27849 -1.93011 0.13798 0.43299 -1.56772 2.76117 -1.64377 2.63871 0.68441 2.57679 0.57608 -1.37822 -0.80750 -2.97190 1.20607 1.20553 -0.95888 -3.06410 -3.09168 1.02710 -1.07812 -1.43025 1.01251 2.88046 2.91651 -0.92391 0.94404 0.70451 -3.13592 -1.26796 1.29767 -3.00699 -0.90579 -2.80893 -0.83040 1.27079 -0.74835 1.23018 -2.95181 1.96672 -2.20977 -0.11774 -2.24682 -0.14012 1.95191 -0.10477 2.00192 -2.18923 0.54610 -1.41084 2.78034 -1.52959 2.79666 0.70465 2.69110 0.73416 -1.35785 -0.37438 -2.76170 1.58408 -2.48673 1.40914 -0.52827 1.71104 -0.67628 -2.61369 0.52615 -2.66184 2.85166 -0.33632 -1.41825 1.67695 -1.67090 0.35750 2.62348 1.51819 -2.73660 -0.47062 -0.98912 1.13400 -3.06900 -3.09568 -0.97255 1.10763 1.09593 -3.06413 -0.98395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001276 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.053292e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 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 13 14 15 20 16 17 18 19 29 21 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.5578 1.5413 1.5346 1.0933 1.4843 1.5404 1.5713 1.5508 1.0921 1.0911 1.5489 1.0911 1.094 1.5251 1.5507 1.5354 1.0932 1.0945 1.5482 1.0936 1.0911 1.5432 1.5418 1.0918 1.0931 1.4558 1.1166 1.4636 1.1004 1.5199 1.1058 1.0884 1.091 1.0907 1.0919 1.0911 1.093 1.093 1.0924 1.0892 1.0917 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 1 19 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 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 5 5 5 12 12 30 19 19 19 22 22 23 2 2 2 26 26 27 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 37 37 37 37 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106.1898 109.033 108.4992 107.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 25 25 37 37 1 1 1 19 19 19 37 37 37 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 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 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 13 13 29 29 2 2 2 16 16 16 5 5 5 12 12 12 30 30 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 2 2 2 2 2 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 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 19 19 19 19 19 19 20 20 20 20 20 20 20 20 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 19 19 25 25 25 25 25 25 25 25 25 37 37 37 37 37 37 37 37 37 4 4 4 4 4 4 4 4 4 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 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 21 21 21 21 21 21 31 31 31 31 31 31 31 31 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 16 21 26 27 28 26 27 28 26 27 28 38 39 40 38 39 40 38 39 40 5 9 10 5 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-72.6457 74.3496 -172.2892 -51.8996 -160.9407 -47.5795 72.8101 -42.8764 70.4848 -169.1256 112.692 -126.6013 -6.7349 -128.7262 -8.0195 111.8468 -5.9982 114.7085 -125.4252 31.2849 -80.839 159.298 -87.6448 160.2314 40.3684 154.1825 42.0586 -77.8043 -21.455 -158.2406 90.7642 -142.4852 80.7292 -30.266 98.0286 -38.757 -149.7522 30.1351 -152.5257 163.3787 -19.2822 -81.2786 96.0605 -95.7128 20.4967 150.3369 87.0111 -156.7794 -26.9392 -56.6849 64.962 -175.8534 -177.3816 -55.7347 63.4499 62.7796 -175.5735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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:.9837,-1.5771,.1139;1.9416,-.3553,-.013;.265,-1.5988,1.4816;-1.0379,-.7829,1.2723;-1.0048,-.3574,-.2126;-.2064,-1.4888,-.8507;.0286,-2.6304,1.749;1.5902,-2.4731,-.0431;-1.9121,-1.4103,1.4549;-1.1215,.0662,1.9559;.8774,-1.2119,2.2979;-2.558,1.4952,-.2186;-1.156,2.1062,.0255;-3.0949,1.407,.7295;-3.1679,2.1223,-.8703;-.1967,.9605,-.3491;-.9817,2.998,-.5798;-1.0276,2.3981,1.0711;1.1903,.9236,.087;-2.3414,.0899,-.8212;1.8408,2.1486,.5548;1.7768,2.0848,1.6564;2.9054,2.1932,.326;1.3218,3.0586,.2593;3.11,-.4556,.9842;2.7892,-.3572,2.022;3.5707,-1.4389,.8714;3.8877,.2858,.7943;.0075,1.0653,-1.4434;-2.1602,.2094,-1.9004;-3.5239,-.849,-.6481;-3.3123,-1.8437,-1.048;-3.8122,-.956,.4005;-4.3935,-.4626,-1.1839;.0518,-1.3104,-1.8974;-.771,-2.4258,-.8136;2.5825,-.2965,-1.4445;1.8434,-.2321,-2.2419;3.2815,.5362,-1.5416;3.1439,-1.2255,-1.5693; 0.000000 1.557773 0.000000 1.545173 2.567377 0.000000 2.461583 3.272991 1.551399 0.000000 2.355503 2.953183 2.454274 1.544991 0.000000 1.534482 2.569184 2.381979 2.386797 1.524708 0.000000 2.166774 3.455493 1.091609 2.185846 3.175233 2.848971 0.000000 1.093236 2.146925 2.201162 3.390212 3.352415 2.202002 2.382134 0.000000 3.195548 4.256641 2.185328 1.091416 2.170778 2.869024 2.311144 3.954644 0.000000 3.244262 3.665668 2.217993 1.093280 2.212505 3.336519 2.938964 4.218641 1.748159 0.000000 2.216844 2.684528 1.091402 2.214568 3.251984 3.341410 1.741837 2.752904 2.920837 2.397170 0.000000 4.700325 4.869618 4.520203 3.118200 2.417528 3.851440 5.251883 5.743256 3.414625 2.972156 5.046116 0.000000 4.260628 3.956725 4.226837 3.148873 2.479708 3.820174 5.177754 5.340016 3.870501 2.808726 4.506479 1.548776 0.000000 5.091075 5.387397 4.570474 3.053159 2.892958 4.384771 5.205439 6.132044 3.140478 2.682553 5.009826 1.093138 2.178087 0.000000 5.647084 5.742846 5.582282 4.191376 3.355620 4.670161 6.298092 6.666357 4.411659 4.049961 6.125259 1.090832 2.202412 1.753932 0.000000 2.836722 2.533094 3.180268 2.525021 1.551912 2.500148 4.164951 3.882729 3.437644 2.639622 3.588772 2.424604 1.540545 3.124492 3.232557 0.000000 5.027494 4.484596 5.189771 4.210528 3.375515 4.561366 6.174362 6.069187 4.943554 3.878692 5.427763 2.207657 1.091802 2.951483 2.372940 2.195682 0.000000 4.556759 4.192008 4.220712 3.187402 3.039956 4.413173 5.182786 5.641138 3.928587 2.495867 4.262207 2.195685 1.093148 2.317995 2.902812 2.184985 1.757095 0.000000 2.509385 1.486609 3.027130 3.046632 2.559164 2.941088 4.091770 3.422565 4.116205 3.093912 3.089694 3.803967 2.628220 4.360048 4.620321 1.454432 3.076603 2.839337 0.000000 3.835282 4.381249 3.866188 2.616039 1.535225 2.655417 4.429751 4.757246 2.759663 3.033265 4.667349 1.544259 2.487479 2.169604 2.194510 2.362275 3.219306 3.261102 3.740686 0.000000 3.848361 2.569439 4.169509 4.170735 3.868617 4.404234 5.248679 4.666868 5.249732 3.882557 3.906293 4.513820 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-0.000001161 0.000002939 0.000001825 0.000002683 0.000001379 0.000001419 0.000002249 0.000002510 -0.000000592 180.16049999999996 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:.986,-1.5886,.0732;1.9364,-.3569,-.0071;.2617,-1.667,1.4314;-.9941,-.7716,1.2693;-.9975,-.3527,-.2219;-.2075,-1.4762,-.8848;-.0354,-2.7025,1.6113;1.5986,-2.4743,-.1155;-1.8977,-1.3355,1.5058;-.9883,.0895,1.9441;.8844,-1.3804,2.2803;-2.5546,1.4924,-.1877;-1.149,2.1156,-.0063;-3.0469,1.3989,.7843;-3.1996,2.1136,-.8111;-.195,.9644,-.3829;-.9992,2.9908,-.6416;-.9893,2.4391,1.0256;1.189,.9234,.0666;-2.3505,.0895,-.7973;1.8294,2.1569,.5255;1.57,2.2128,1.599;2.9161,2.1522,.4656;1.3964,3.0499,.0723;3.071,-.4552,1.0301;2.7251,-.2921,2.0516;3.493,-1.461,.9789;3.8837,.2441,.8276;.0008,1.0596,-1.4782;-2.1977,.2112,-1.8802;-3.5256,-.8529,-.5946;-3.3216,-1.847,-1.0004;-3.7871,-.9615,.4611;-4.4102,-.4682,-1.1073;.0458,-1.2753,-1.9291;-.7723,-2.4135,-.8652;2.6221,-.2845,-1.4191;1.9047,-.2652,-2.2384;3.287,.5768,-1.5077;3.2282,-1.1892,-1.5102; Gaussian 16 GINC-EXP-1-21 CLIN7 Title Card Required 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 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:.986,-1.5886,.0732;1.9364,-.3569,-.0071;.2617,-1.667,1.4314;-.9941,-.7716,1.2693;-.9975,-.3527,-.2219;-.2075,-1.4762,-.8848;-.0354,-2.7025,1.6113;1.5986,-2.4743,-.1155;-1.8977,-1.3355,1.5058;-.9883,.0895,1.9441;.8844,-1.3804,2.2803;-2.5546,1.4924,-.1877;-1.149,2.1156,-.0063;-3.0469,1.3989,.7843;-3.1996,2.1136,-.8111;-.195,.9644,-.3829;-.9992,2.9908,-.6417;-.9893,2.4391,1.0256;1.189,.9234,.0666;-2.3506,.0895,-.7973;1.8294,2.1569,.5255;1.57,2.2128,1.599;2.9161,2.1522,.4656;1.3964,3.0499,.0723;3.071,-.4552,1.0301;2.7251,-.2921,2.0516;3.493,-1.461,.9789;3.8837,.2441,.8276;.0008,1.0596,-1.4782;-2.1977,.2112,-1.8802;-3.5256,-.8529,-.5946;-3.3216,-1.847,-1.0004;-3.7871,-.9615,.4611;-4.4102,-.4682,-1.1073;.0458,-1.2753,-1.9291;-.7723,-2.4135,-.8652;2.6221,-.2845,-1.4191;1.9047,-.2652,-2.2384;3.287,.5768,-1.5077;3.2282,-1.1892,-1.5102; Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 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 13 14 15 20 16 17 18 19 29 21 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.5578 1.5413 1.5346 1.0933 1.4843 1.5404 1.5713 1.5508 1.0921 1.0911 1.5489 1.0911 1.094 1.5251 1.5507 1.5354 1.0932 1.0945 1.5482 1.0936 1.0911 1.5432 1.5418 1.0918 1.0931 1.4558 1.1166 1.4636 1.1004 1.5199 1.1058 1.0884 1.091 1.0907 1.0919 1.0911 1.093 1.093 1.0924 1.0892 1.0917 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 1 1 1 19 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 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 5 5 5 12 12 30 19 19 19 22 22 23 2 2 2 26 26 27 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 37 37 37 37 37 37 3 6 8 6 8 8 19 25 37 25 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 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 21 12 30 31 30 31 31 22 23 24 23 24 24 26 27 28 27 28 28 32 33 34 33 34 34 38 39 40 39 40 40 111.8638 112.6063 106.8454 100.8567 111.9738 112.7894 111.8523 111.3549 110.4259 113.1083 102.9826 106.6556 105.0134 108.7369 113.8301 110.1433 113.0642 106.0318 104.9851 110.461 112.6865 110.2778 112.3937 106.1133 102.5969 109.1802 116.1443 108.2119 120.3835 99.9317 100.6891 115.4432 109.1164 113.5672 110.8417 107.1018 109.8139 111.9902 106.9893 106.8831 109.4448 111.7174 103.4475 112.2796 111.2487 111.8019 111.1663 106.9821 106.7751 115.8442 105.3673 122.2686 106.5259 97.9654 119.1905 121.4821 119.2722 103.3164 106.1549 116.9228 107.851 114.1261 107.8939 104.1431 114.576 112.7012 106.7292 105.5955 112.1462 112.8002 108.171 112.4993 107.7147 108.3118 107.0843 111.7222 112.0475 110.1923 108.2312 107.289 107.1347 112.9138 112.0279 106.1898 109.033 108.4992 107.974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 25 25 37 37 1 1 1 19 19 19 37 37 37 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 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 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 13 13 29 29 2 2 2 16 16 16 5 5 5 12 12 12 30 30 30 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 2 2 2 2 2 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 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 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 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 19 19 25 25 25 25 25 25 25 25 25 37 37 37 37 37 37 37 37 37 4 4 4 4 4 4 4 4 4 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 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 21 21 21 21 21 21 31 31 31 31 31 31 31 31 31 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 16 21 26 27 28 26 27 28 26 27 28 38 39 40 38 39 40 38 39 40 5 9 10 5 9 10 5 9 10 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 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 2 21 2 21 22 23 24 22 23 24 32 33 34 32 33 34 32 33 34 -64.1815 63.4676 -178.2378 48.5818 176.2309 -65.4746 172.9472 -59.4037 58.8909 85.8812 -156.2489 -38.3039 -34.0325 83.8375 -158.2176 -154.2103 -36.3403 81.6046 -69.6593 53.0507 173.6852 49.721 172.431 -66.9344 169.3144 -67.9756 52.6589 -26.7906 155.9311 -153.4947 29.2271 91.786 -85.4923 -72.0476 46.9888 165.0635 54.9194 173.9558 -67.9695 167.4147 -73.5489 44.5258 55.8249 179.3947 -62.9534 -63.7438 59.826 177.4779 176.9566 -59.4737 58.1783 5.8916 124.7602 -116.7476 -111.0203 7.8482 126.3405 130.5613 -110.5701 7.9221 24.8011 -89.8314 158.1957 -94.1906 151.1769 39.204 147.6293 32.9968 -78.976 -46.2633 -170.2723 69.1067 69.0724 -54.9366 -175.5575 -177.1379 58.8531 -61.7679 -81.9443 58.0159 165.0418 167.1069 -52.9329 54.093 40.3682 -179.6716 -72.6457 74.3496 -172.2892 -51.8996 -160.9407 -47.5795 72.8101 -42.8764 70.4848 -169.1256 112.692 -126.6013 -6.7349 -128.7262 -8.0195 111.8468 -5.9982 114.7085 -125.4252 31.2849 -80.839 159.298 -87.6448 160.2314 40.3684 154.1825 42.0586 -77.8043 -21.455 -158.2406 90.7642 -142.4852 80.7292 -30.266 98.0286 -38.757 -149.7522 30.1351 -152.5257 163.3787 -19.2822 -81.2786 96.0605 -95.7128 20.4967 150.3369 87.0111 -156.7794 -26.9392 -56.6849 64.962 -175.8534 -177.3816 -55.7347 63.4499 62.7796 -175.5735 -56.3889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00142 0.00170 0.00232 0.00235 0.00282 0.00302 0.00818 0.01232 0.01330 0.01443 0.01838 0.01888 0.02034 0.02576 0.02973 0.03340 0.03657 0.03767 0.03903 0.03969 0.04004 0.04091 0.04208 0.04239 0.04321 0.04352 0.04422 0.04447 0.04470 0.04510 0.04600 0.04666 0.04714 0.04799 0.04856 0.04915 0.05345 0.05574 0.05788 0.06043 0.06161 0.06260 0.06318 0.06514 0.06742 0.06855 0.07409 0.08251 0.08717 0.08910 0.09131 0.10225 0.10436 0.11055 0.11081 0.11409 0.12097 0.12414 0.12438 0.12799 0.14501 0.14742 0.14830 0.14992 0.15195 0.15568 0.15908 0.16908 0.17693 0.18818 0.20240 0.21234 0.22369 0.22597 0.23322 0.23549 0.24564 0.25066 0.25630 0.26485 0.26723 0.28158 0.28430 0.29033 0.29926 0.31127 0.31813 0.32765 0.33055 0.33847 0.34110 0.34202 0.34237 0.34424 0.34456 0.34629 0.34658 0.34718 0.34782 0.34898 0.34919 0.35067 0.35095 0.35169 0.35199 0.35236 0.35301 0.35350 0.35627 0.35680 0.35897 0.36684 0.36932 Angle between quadratic step and forces= 68.54 degrees. 1 2 0.00040173 0.00000010 0.00000006 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 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 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 2.94389 2.91258 2.89988 2.06596 2.80486 2.91101 2.96927 2.93067 2.06379 2.06186 2.92704 2.06180 2.06743 2.88201 2.93046 2.90142 2.06593 2.06827 2.92571 2.06654 2.06192 2.91613 2.91361 2.06330 2.06568 2.75115 2.11015 2.76590 2.07938 2.87213 2.08960 2.05681 2.06169 2.06116 2.06336 2.06186 2.06550 2.06541 2.06435 2.05835 2.06303 2.06500 1.95239 1.96535 1.86480 1.76028 1.95431 1.96855 1.95219 1.94351 1.92729 1.97411 1.79739 1.86149 1.83283 1.89782 1.98671 1.92236 1.97334 1.85060 1.83234 1.92791 1.96675 1.92471 1.96164 1.85203 1.79065 1.90555 2.02710 1.88865 2.10109 1.74414 1.75736 2.01486 1.90444 1.98212 1.93455 1.86928 1.91661 1.95460 1.86731 1.86546 1.91017 1.94984 1.80550 1.95965 1.94166 1.95131 1.94022 1.86719 1.86358 2.02186 1.83901 2.13399 1.85923 1.70982 2.08027 2.12026 2.08169 1.80321 1.85275 2.04069 1.88235 1.99188 1.88310 1.81764 1.99973 1.96701 1.86278 1.84299 1.95732 1.96873 1.88794 1.96348 1.87998 1.89040 1.86897 1.94992 1.95560 1.92322 1.88899 1.87255 1.86985 1.97072 1.95526 1.85336 1.90298 1.89367 1.88450 -1.12018 1.10772 -3.11084 0.84791 3.07581 -1.14275 3.01850 -1.03679 1.02784 1.49891 -2.72706 -0.66853 -0.59398 1.46324 -2.76142 -2.69148 -0.63426 1.42427 -1.21578 0.92591 3.03138 0.86780 3.00949 -1.16823 2.95509 -1.18640 0.91907 -0.46758 2.72151 -2.67899 0.51011 1.60197 -1.49212 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4.258210 4.578582 3.535061 2.785716 4.952223 3.079081 5.442652 5.097881 4.764827 5.213404 4.469413 6.035214 5.809412 3.059983 4.645787 5.132374 2.690337 4.506601 3.675804 4.580168 3.765426 4.072752 3.475645 4.367894 3.782062 3.684618 2.440886 4.145411 5.704015 5.598995 6.337838 6.418618 2.138070 3.696932 1.089231 0.000000 3.533095 2.224285 4.777620 5.278036 4.568854 4.100554 5.614254 3.754731 6.294357 5.516361 4.894082 6.058502 4.929592 6.785837 6.702502 3.679688 4.994898 5.307733 2.645758 5.703012 2.958959 3.908445 2.552113 3.490999 2.748130 3.706653 3.221465 2.433143 3.321683 5.509474 7.020693 7.057340 7.502359 7.778197 3.756766 5.082602 1.091706 1.775900 0.000000 2.773788 2.149530 4.204917 5.072222 4.496194 3.503886 4.762811 2.500436 5.949110 5.598712 4.460676 6.510027 5.687140 7.165138 7.260403 4.198481 6.008107 6.114006 3.332755 5.767612 4.158993 4.897948 3.894354 4.881550 2.648913 3.707342 2.517845 2.819450 3.933759 5.615855 6.823884 6.602416 7.290513 7.682931 3.210963 4.233046 1.092753 1.770834 1.766973 0.000000 C15H25(1+) C1 1 C1 1 C1 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 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:-1.051,-1.5406,.1088;-1.933,-.2608,.214;-.4704,-1.7228,-1.3072;.8338,-.8837,-1.3177;1.005,-.3914,.1409;.2362,-1.4398,.9382;-.239,-2.7794,-1.4583;-1.6803,-2.3843,.4046;1.6833,-1.5028,-1.61;.7987,-.0582,-2.0349;-1.1615,-1.4485,-2.1057;2.6312,1.3702,-.1461;1.2436,2.0525,-.2233;3.0191,1.2038,-1.1549;3.3623,1.9891,.3765;.2819,.9704,.3071;1.197,2.9648,.3748;.9959,2.3314,-1.2508;-1.1406,.9755,-.0023;2.4271,.0115,.5564;-1.7683,2.2147,-.4634;-1.6154,2.2038,-1.5585;-2.8427,2.2669,-.2975;-1.2529,3.1067,-.1042;-3.1689,-.3546,-.7007;-2.9201,-.2602,-1.7584;-3.6279,-1.3344,-.5535;-3.9254,.3934,-.4584;.2011,1.1299,1.4093;2.3889,.1947,1.6407;3.533,-.997,.2919;3.3267,-1.9582,.7695;3.6825,-1.1712,-.7767;4.4807,-.6315,.694;.0978,-1.1744,1.9897;.7541,-2.4037,.9149;-2.47,-.0839,1.68;-1.6741,-.0592,2.4232;-3.0839,.8126,1.7858;-3.1035,-.9518,1.8792; 1.0246869 0.5293719 0.4393283 1 -586.307419865 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=1908187555. 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= 1.13D+02 2.81D+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= 5.94D+00 2.69D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.89D-02 1.96D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.94D-05 6.59D-04. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 9.03D-08 2.11D-05. 76 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 9.09D-11 7.13D-07. 4 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.08D-13 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 680 with 123 vectors. Isotropic polarizability for W= 0.000000 146.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5114.800S 2026-01-10T16:58:56.000 -10.52124 -10.43917 -10.42608 -10.42594 -10.40320 -10.39849 -10.39465 -10.39118 -10.38654 -10.37499 -10.37355 -10.37099 -10.37078 -10.36515 -10.34134 -1.08170 -1.01272 -0.99332 -0.94144 -0.90986 -0.88571 -0.86386 -0.85742 -0.84385 -0.80186 -0.77422 -0.75120 -0.72468 -0.69119 -0.68060 -0.65129 -0.64431 -0.63493 -0.61638 -0.61023 -0.59882 -0.58955 -0.58347 -0.57067 -0.56457 -0.55310 -0.54794 -0.54307 -0.54193 -0.52982 -0.52124 -0.50425 -0.49732 -0.49457 -0.48161 -0.47664 -0.47198 -0.46635 -0.45747 -0.45070 -0.44175 -0.44037 -0.26489 -0.07431 -0.04833 -0.03650 -0.02782 -0.02465 -0.01105 -0.00401 0.00897 0.00944 0.01624 0.02098 0.02861 0.03701 0.03811 0.04250 0.04877 0.05808 0.06158 0.06817 0.07190 0.07568 0.08492 0.08726 0.09387 0.09888 0.10025 0.10171 0.11108 0.11402 0.12163 0.12869 0.13726 0.14187 0.15996 0.16831 0.17325 0.17695 0.19017 0.19552 0.20584 0.22203 0.23858 0.34650 0.35833 0.36413 0.37252 0.38521 0.39538 0.39792 0.41802 0.42993 0.43544 0.45393 0.47062 0.48587 0.49003 0.49371 0.51022 0.52387 0.52544 0.53120 0.54999 0.55360 0.56685 0.57166 0.57519 0.58925 0.60839 0.61588 0.63141 0.63956 0.65402 0.65931 0.66939 0.67754 0.68466 0.69394 0.70218 0.71013 0.71758 0.72804 0.73055 0.74242 0.74470 0.75432 0.75512 0.76650 0.76952 0.77723 0.78570 0.79180 0.79597 0.79892 0.80465 0.81413 0.81905 0.82938 0.83327 0.83912 0.84953 0.85252 0.86707 0.87011 0.88824 0.89452 0.90271 0.92143 0.92238 0.94864 0.96233 1.02854 1.03492 1.07344 1.10255 1.12029 1.14458 1.19727 1.21489 1.23739 1.24709 1.26700 1.30017 1.32490 1.33630 1.38512 1.39791 1.40023 1.44018 1.45728 1.47528 1.48332 1.50400 1.51891 1.53450 1.56216 1.57840 1.60023 1.60880 1.62505 1.63558 1.64542 1.66570 1.67405 1.68141 1.68946 1.70897 1.71658 1.72093 1.72537 1.74608 1.75453 1.77285 1.78146 1.79591 1.80730 1.82151 1.83087 1.83625 1.84215 1.85448 1.86580 1.86996 1.87641 1.89616 1.90230 1.91651 1.92756 1.93161 1.93796 1.94380 1.95472 1.95793 1.97070 1.97323 1.98006 1.99638 1.99979 2.00881 2.02386 2.03020 2.03687 2.05048 2.05982 2.06705 2.09845 2.12153 2.14191 2.14888 2.16781 2.17790 2.19106 2.20225 2.21370 2.22530 2.24820 2.25414 2.26894 2.27628 2.29645 2.30042 2.31027 2.31712 2.33163 2.33788 2.34644 2.35645 2.37764 2.39449 2.39647 2.40200 2.41661 2.43853 2.46615 2.47369 2.49599 2.50790 2.51031 2.53119 2.54091 2.54673 2.57126 2.58034 2.58826 2.60123 2.60470 2.63152 2.64842 2.65176 2.65851 2.66921 2.67647 2.68504 2.68770 2.71119 2.71873 2.72684 2.73858 2.75084 2.75867 2.76801 2.78065 2.78381 2.79051 2.80619 2.83959 2.84887 2.85631 2.86785 2.91496 2.94081 2.96518 3.02491 3.05988 3.10075 3.12486 3.13144 3.14080 3.16477 3.21522 3.22982 3.26684 3.28213 3.28657 3.29636 3.30559 3.31542 3.32573 3.32876 3.33693 3.34758 3.37543 3.38546 3.40279 3.41346 3.43342 3.45804 3.47808 4.09095 4.24917 4.30339 4.32501 4.35907 4.40182 4.42852 4.46185 4.48932 4.52797 4.66283 4.70822 4.75941 4.80371 4.82703 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 -0.121296 -0.116881 -0.270227 -0.253327 -0.011897 -0.253732 0.176324 0.156723 0.172122 0.135773 0.145108 -0.261861 -0.263188 0.160260 0.168404 -0.205565 0.169520 0.158274 0.252221 -0.113695 -0.464639 0.235663 0.205169 0.215029 -0.391606 0.162102 0.183755 0.158964 0.227951 0.136629 -0.404938 0.147598 0.144309 0.163945 0.138166 0.171682 -0.387565 0.165773 0.169579 0.199373 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 0.035427 -0.116881 0.051204 0.054569 -0.011897 0.056116 0.066803 0.064605 0.022386 0.252221 0.022934 0.191222 0.113215 0.050914 0.147160 1.00000 171.415 0.406 143.727 0.133 -2.506 125.245 218.619 1.735 205.027 0.651 -5.137 197.625 -2.3191 -0.0008 -0.0006 0.0006 9.0654 9.7401 58.9936 75.7287 121.1932 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 58.9874 75.7256 121.1930 161.5656 166.4654 177.3451 204.1987 207.5817 231.2417 240.4212 253.4577 266.9359 302.2994 340.6792 351.3071 382.9958 395.2137 422.6884 425.0976 477.3459 500.1591 523.2735 589.1669 594.4021 620.1852 667.7744 738.3676 793.5519 809.6078 810.0701 843.1852 871.3824 880.6763 902.5702 912.0167 933.1541 962.4161 968.9785 971.6140 983.7974 999.9466 1010.3029 1020.4837 1033.6825 1043.9356 1050.0460 1061.8568 1081.4795 1099.8926 1122.4291 1141.3815 1147.4763 1153.5979 1181.1871 1194.5998 1212.5334 1226.3947 1238.9419 1259.5895 1270.6199 1283.7215 1291.9053 1300.9597 1316.5339 1325.7893 1331.8966 1341.5427 1355.9915 1361.5870 1367.7048 1377.7053 1395.1130 1401.3799 1408.2753 1430.4610 1436.3880 1453.9773 1483.9599 1493.4394 1496.9540 1498.8929 1506.2249 1510.8511 1511.0544 1516.1509 1520.0528 1524.1676 1526.0913 1540.0369 2890.3950 3007.1744 3027.6229 3077.2802 3086.1241 3092.3243 3092.4460 3095.8389 3097.1183 3105.0674 3112.8359 3124.1648 3141.2039 3142.7714 3147.3993 3150.9369 3159.4364 3161.8543 3166.0950 3167.3649 3175.6940 3177.4656 3185.9851 3200.2774 3217.8050 2.8523 2.5494 1.9249 1.9961 1.2049 1.6809 1.5981 1.5691 1.8261 1.2778 1.5089 2.1760 2.3707 2.0673 2.5452 2.9402 2.7815 3.0196 2.3199 2.8534 2.8128 2.6445 3.2774 2.6613 2.0172 2.7189 2.8893 2.9327 1.4392 1.3225 2.3874 2.4158 1.9286 2.0691 1.8473 2.2369 1.5920 1.7003 1.4646 1.6900 1.9450 2.5549 1.4640 1.4416 1.9451 1.8274 1.7495 2.1946 1.5464 1.8014 1.8735 2.0343 1.4752 2.1140 1.8808 2.1786 1.7284 1.6058 1.3605 1.5038 1.5865 1.4085 1.5454 1.4826 1.4273 1.8196 1.3949 1.5636 1.3057 1.5657 1.7856 1.8440 1.5439 1.2308 1.2771 1.3202 1.4713 1.0764 1.0571 1.1368 1.0921 1.0724 1.0674 1.0811 1.0559 1.0795 1.0868 1.1097 1.0970 1.0742 1.0587 1.0839 1.0369 1.0359 1.0376 1.0596 1.0658 1.0628 1.0637 1.0700 1.0815 1.0722 1.1048 1.1036 1.1002 1.1027 1.1020 1.1039 1.1033 1.1031 1.1025 1.1033 1.1035 1.1066 0.0058 0.0086 0.0167 0.0307 0.0197 0.0311 0.0393 0.0398 0.0575 0.0435 0.0571 0.0914 0.1276 0.1414 0.1851 0.2541 0.2560 0.3179 0.2470 0.3831 0.4146 0.4266 0.6703 0.5540 0.4571 0.7143 0.9281 1.0881 0.5558 0.5113 1.0000 1.0808 0.8813 0.9931 0.9053 1.1476 0.8688 0.9406 0.8146 0.9637 1.1458 1.5365 0.8982 0.9075 1.2489 1.1871 1.1622 1.5123 1.1022 1.3371 1.4380 1.5782 1.1567 1.7378 1.5814 1.8872 1.5316 1.4522 1.2717 1.4305 1.5404 1.3851 1.5411 1.5140 1.4781 1.9018 1.4791 1.6939 1.4262 1.7256 1.9969 2.1146 1.7864 1.4382 1.5396 1.6049 1.8326 1.3966 1.3891 1.5009 1.4456 1.4335 1.4355 1.4543 1.4301 1.4696 1.4875 1.5227 1.5329 5.2877 5.6405 5.8538 5.7853 5.8131 5.8457 5.9704 6.0187 6.0064 6.0425 6.1088 6.2191 6.2333 6.4293 6.4414 6.4355 6.4855 6.4908 6.5200 6.5214 6.5547 6.5580 6.5986 6.6585 6.7508 1.2216 0.1364 0.1297 1.1578 1.1544 0.4534 0.5127 0.0743 3.8505 0.1309 2.2687 0.2609 0.4190 0.1680 2.3560 4.5599 0.6221 1.0068 0.6121 1.7437 3.8645 0.9393 4.1707 0.6952 2.8003 2.5726 1.0912 5.0134 0.1674 3.4066 11.8487 43.6287 6.6655 0.4695 2.3253 0.3707 3.3373 12.8062 4.1573 7.0098 2.0800 3.4013 1.6634 2.1691 2.5182 8.4414 8.7018 0.4594 0.8330 8.4729 10.3973 3.6694 1.9540 0.3482 11.9149 4.7541 2.8476 8.9511 0.6914 2.4762 1.2163 5.6454 5.0707 0.9797 7.0970 2.5235 0.8337 28.3599 20.6019 2.8170 13.1462 80.0136 19.2436 13.6985 0.8261 11.5081 33.1361 11.4839 1.4288 13.2159 7.2105 3.6781 6.2976 26.3538 10.8481 21.7184 19.4099 16.5462 10.7309 32.3777 37.7129 17.4734 11.4857 2.2392 2.5145 15.4531 6.6200 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