Gaussian 16 GINC-A4 CLIN7 IRC 7 ES64L-G16RevC.01 23-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 57 57 350 (6D, 7F) 6-31G(d,p) 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 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)] 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)] C1[X(C15H25)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 180.16049999999996 1 1 AuxInfo=1/0/N:1;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.925,.1537,-.4012;-4.4419,.9663,.1162;-3.7883,.4529,-1.4443;-4.5838,-.7184,-.3833;-2.5896,-.1508,.2735;-1.8028,-1.2292,-.5036;-.3585,-1.0485,-.0092;.6869,-1.5096,-1.1219;.5493,-2.5648,-1.3549;1.9123,-1.1942,-.4265;2.2171,.2243,-.3179;2.8012,.8811,.9522;2.5859,.3059,1.8559;3.863,1.1248,.94;1.807,2.0419,.7334;.9755,1.1982,-.2765;-1.6138,1.0406,.1985;-1.6999,1.4911,-.7943;-1.8465,1.8215,.927;2.7057,-2.2132,.2695;2.7893,-1.9753,1.336;2.3364,-3.2273,.1302;3.7374,-2.1447,-.105;-2.1772,-2.2423,-.3392;-2.8338,-.5802,1.7242;-3.3487,.2115,2.2737;-1.9098,-.8023,2.2659;-3.4631,-1.4726,1.7652;2.8225,.462,-1.2096;.5164,-.8774,-1.9947;-.2059,.4486,.4025;.016,.4511,1.4754;.636,1.9189,-1.572;.0053,2.7878,-1.3696;1.5439,2.2891,-2.0546;.1039,1.2932,-2.2943;2.2814,2.8958,.2464;1.2699,2.3944,1.6153;-1.8667,-1.018,-1.5768;-.2035,-1.6858,.8663; g16 Output=/home/clin7/P02/QM/dyotropic/7-5/CL_P02_sesqui_IRC7.log nprocshared=16 mem=32GB # opt=(maxstep=5,notrust) freq=noraman 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 IRC 7 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 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33 2 3 4 5 6 17 25 7 24 39 8 31 40 9 10 30 11 20 12 16 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36 1.0932 1.0938 1.0931 1.5269 1.5446 1.5418 1.5325 1.5373 1.0925 1.0957 1.5949 1.5601 1.0939 1.0893 1.4438 1.091 1.4549 1.4671 1.5446 1.5786 1.1037 1.0926 1.0894 1.544 1.5567 1.0915 1.0911 1.5552 1.5208 1.0936 1.093 1.5409 1.0959 1.0881 1.0997 1.0926 1.0938 1.0928 1.0956 1.0925 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 6 8 8 31 7 7 7 9 9 10 8 8 11 10 10 10 12 12 16 11 11 11 13 13 14 12 12 12 16 16 37 11 11 11 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 7 7 7 16 16 17 16 16 16 34 34 35 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33 3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 31 40 31 40 40 9 10 30 10 30 30 11 20 20 12 16 29 16 29 29 13 14 15 14 15 15 16 37 38 37 38 38 15 31 33 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 16 17 32 17 32 32 34 35 36 35 36 36 107.8843 107.4783 110.6497 108.0069 111.5088 111.1501 111.248 112.2046 109.5591 101.108 111.2117 111.3119 103.5722 113.4034 109.1792 112.4904 110.3119 107.8311 110.9458 106.832 108.7848 113.4173 107.2846 109.5086 110.2706 99.039 106.7486 114.9519 111.7388 113.0382 115.2596 122.3969 121.902 123.7242 116.0217 105.343 90.7749 111.4272 108.646 112.4373 117.0301 87.6875 108.6081 112.7151 117.2457 91.6295 111.8127 116.4452 111.5102 115.8786 108.7773 86.0577 108.1493 116.4628 112.5694 114.5236 115.5149 108.2188 112.6337 105.9551 107.101 110.5148 112.3824 110.6173 113.7669 107.6061 110.6604 104.2593 109.4442 110.3782 113.0226 110.8622 107.2266 107.5422 107.5776 114.939 104.1461 106.2906 116.8091 105.8164 108.2885 110.3629 110.5648 113.5844 106.9732 107.2455 107.8322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 5 24 24 24 39 39 39 6 6 6 31 31 31 40 40 40 6 6 6 8 8 8 40 40 40 7 7 9 9 30 30 8 8 8 20 20 20 8 8 8 11 11 11 10 10 10 16 16 16 29 29 29 10 10 10 12 12 12 29 29 29 11 11 11 13 13 13 14 14 14 12 12 12 37 37 37 38 38 38 11 11 11 15 15 15 33 33 33 11 11 11 15 15 15 31 31 31 5 5 5 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31 6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 31 40 8 31 40 8 31 40 9 10 30 9 10 30 9 10 30 16 17 32 16 17 32 16 17 32 11 20 11 20 11 20 12 16 29 12 16 29 21 22 23 21 22 23 13 14 15 13 14 15 13 14 15 15 31 33 15 31 33 15 31 33 16 37 38 16 37 38 16 37 38 11 31 33 11 31 33 11 31 33 7 17 32 7 17 32 7 17 32 34 35 36 34 35 36 34 35 36 7 16 32 7 16 32 7 16 32 -176.0427 -63.5859 60.5817 -55.9591 56.4977 -179.3347 64.6203 177.0771 -58.7552 160.7581 -77.0145 43.2381 41.4462 163.6735 -76.0738 -76.8156 45.4117 165.6644 -40.3392 77.867 -158.8829 78.2841 -163.5096 -40.2595 -163.5267 -45.3205 77.9296 -59.2964 -179.3701 59.7591 177.3067 57.2329 -63.6378 65.3911 -54.6827 -175.5534 -152.1703 -28.0873 90.0396 84.9964 -150.9206 -32.7938 -35.444 88.639 -153.2342 -60.9623 178.0992 60.6027 178.7949 57.8564 -59.6401 57.7371 -63.2014 179.3021 -125.813 3.2485 117.5041 -3.2633 125.7983 -119.9461 116.535 -114.4034 -0.1478 -72.8297 99.6741 169.7222 -17.774 39.7977 -147.6985 139.6198 29.5 -90.6912 -32.9249 -143.0447 96.7641 -119.7588 5.5217 126.9448 52.2525 177.5329 -61.0439 -23.5498 103.1937 -137.2181 98.8994 -134.357 -14.7688 -150.6867 -23.9431 95.6451 143.3133 30.8393 -101.1909 14.6688 -97.8052 130.1646 -98.2954 149.2306 17.2004 14.9863 -98.9981 135.1068 -98.4168 147.5988 21.7038 134.3791 20.3947 -105.5003 -14.68 93.3482 -132.0363 99.5728 -152.399 -17.7835 -135.2758 -27.2475 107.3679 -40.6861 -163.164 76.2667 -134.005 103.517 -17.0523 91.8523 -30.6256 -151.195 -161.199 -43.0461 78.3312 -62.9959 55.157 176.5343 70.2555 -171.5916 -50.2143 23.0748 150.9956 -89.7534 -93.9366 33.9842 153.2352 146.4833 -85.5959 33.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1110.8263926405 40 1.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00074 0.00303 0.00336 0.00415 0.00460 0.00591 0.00758 0.01453 0.01670 0.01838 0.02194 0.02467 0.03052 0.03135 0.03394 0.03446 0.03894 0.04039 0.04185 0.04487 0.04516 0.04624 0.04741 0.04923 0.05078 0.05124 0.05241 0.05277 0.05342 0.05472 0.05483 0.05578 0.05585 0.05704 0.05727 0.05951 0.06088 0.06112 0.06296 0.06671 0.06826 0.06938 0.07266 0.07310 0.07470 0.07640 0.07787 0.07864 0.08353 0.08643 0.09328 0.09621 0.11382 0.12593 0.14046 0.14901 0.15568 0.15964 0.15986 0.16000 0.16004 0.16006 0.16011 0.16023 0.16036 0.16107 0.16174 0.16476 0.17122 0.17476 0.19385 0.22194 0.22544 0.24765 0.25113 0.25987 0.26373 0.26797 0.27243 0.27457 0.28008 0.28714 0.29196 0.29777 0.30396 0.33183 0.33266 0.34127 0.34176 0.34185 0.34353 0.34377 0.34382 0.34426 0.34449 0.34458 0.34467 0.34478 0.34481 0.34506 0.34516 0.34547 0.34597 0.34619 0.34690 0.34741 0.34753 0.34898 0.34939 0.35171 0.35347 0.36159 0.37957 -1.71441173e-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 2.06628 2.06724 2.06586 2.88539 2.91760 2.91574 2.89636 2.89915 2.06504 2.07110 3.00121 2.94732 2.06702 2.05990 2.73643 2.06355 2.74493 2.76832 2.91965 2.98395 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1.95525 2.01188 2.12174 2.14554 2.15400 2.02664 1.84192 1.58462 1.94255 1.89888 1.96143 2.04094 1.52793 1.89895 1.96867 2.04543 1.60022 1.94877 2.03274 1.94312 2.02490 1.90003 1.50043 1.88356 2.03439 1.96120 2.00333 2.01764 1.88931 1.96298 1.85496 1.86760 1.92925 1.95942 1.98976 1.95921 1.83649 1.95079 1.88178 1.83314 1.92545 1.97215 1.93567 1.87053 1.87703 1.87918 2.00382 1.82069 1.85790 2.03378 1.84465 1.89470 1.92702 1.93106 1.98005 1.86563 1.87185 1.88359 -3.07176 -1.10649 1.05732 -0.97584 0.98943 -3.12995 1.12813 3.09340 -1.02598 2.81667 -1.33072 0.76755 0.73393 2.86972 -1.31519 -1.32932 0.80647 2.90474 -0.67030 1.38938 -2.74306 1.40246 -2.82105 -0.67030 -2.81752 -0.75784 1.39290 -1.01346 -3.10693 1.06437 3.11435 1.02088 -1.09101 1.15969 -0.93379 -3.04567 -2.71681 -0.53791 1.51377 1.42314 -2.68114 -0.62947 -0.68068 1.49822 -2.73329 -1.11724 3.04420 0.99798 3.05880 0.93705 -1.10917 0.95548 -1.16626 3.07070 -2.12490 0.12205 2.12392 0.03221 2.27915 -2.00216 2.11193 -1.92432 0.07756 -1.24391 1.80412 2.97245 -0.26270 0.73572 -2.49943 2.43155 0.51181 -1.59273 -0.61506 -2.53481 1.64384 -2.74047 -0.49973 1.48450 0.30030 2.54104 -1.75791 -0.41577 1.79881 -2.39999 1.72139 -2.34721 -0.26283 -2.63206 -0.41749 1.66690 2.50106 0.54245 -1.76177 0.26131 -1.69730 2.28167 -1.70844 2.61613 0.31191 0.26694 -1.71894 2.36698 -1.71035 2.58695 0.38969 2.34723 0.36136 -1.83591 -0.26147 1.61879 -2.31162 1.72942 -2.67351 -0.32073 -2.36808 -0.48782 1.86496 -0.76363 -2.89924 1.27831 -2.38763 1.75995 -0.34569 1.54961 -0.58601 -2.69164 -2.79582 -0.73405 1.38572 -1.08027 0.98149 3.10127 1.24655 -2.97487 -0.85510 0.34303 2.57168 -1.63272 -1.70329 0.52536 2.60415 2.49601 -1.55853 0.52026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000485 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.442088e-09 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 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33 2 3 4 5 6 17 25 7 24 39 8 31 40 9 10 30 11 20 12 16 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36 1.0934 1.0939 1.0932 1.5269 1.5439 1.5429 1.5327 1.5342 1.0928 1.096 1.5882 1.5597 1.0938 1.0901 1.4481 1.092 1.4526 1.4649 1.545 1.579 1.1038 1.0923 1.0894 1.5446 1.5558 1.0919 1.0912 1.5544 1.5207 1.0931 1.0929 1.5428 1.0888 1.0933 1.1037 1.093 1.0942 1.0933 1.0961 1.0924 1.093 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 6 8 8 31 7 7 7 9 9 10 8 8 11 10 10 10 12 12 16 11 11 11 13 13 14 12 12 12 16 16 37 11 11 11 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 7 7 7 16 16 17 16 16 16 34 34 35 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33 3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 31 40 31 40 40 9 10 30 10 30 30 11 20 20 12 16 29 16 29 29 13 14 15 14 15 15 16 37 38 37 38 38 15 31 33 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 16 17 32 17 32 32 34 35 36 35 36 36 107.8818 107.481 110.6885 107.9995 111.4797 111.1477 111.3403 112.1359 109.5258 101.2143 111.217 111.2192 103.4144 113.3564 109.2133 112.716 110.2694 107.8128 111.7452 106.5642 108.7144 113.7668 106.7856 109.1746 110.2457 100.8828 106.9215 114.6441 111.3565 112.0288 115.2717 121.5639 122.9336 123.4157 116.1147 105.5392 90.7897 111.3028 108.7925 112.3836 116.9356 87.5429 108.8019 112.7988 117.1929 91.6854 111.6572 116.4676 111.3339 116.0172 108.8629 85.9666 107.9188 116.5615 112.3708 114.7842 115.6019 108.2499 112.4704 106.2818 107.0054 110.5374 112.2665 114.0048 112.256 105.2207 111.7722 107.8208 105.0294 110.32 112.9958 110.9062 107.1736 107.5459 107.6693 114.8077 104.3184 106.4513 116.5255 105.6907 108.5603 110.4082 110.6426 113.4485 106.8924 107.2495 107.9222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 5 24 24 24 39 39 39 6 6 6 31 31 31 40 40 40 6 6 6 8 8 8 40 40 40 7 7 9 9 30 30 8 8 8 20 20 20 8 8 8 11 11 11 10 10 10 16 16 16 29 29 29 10 10 10 12 12 12 29 29 29 11 11 11 13 13 13 14 14 14 12 12 12 37 37 37 38 38 38 11 11 11 15 15 15 33 33 33 11 11 11 15 15 15 31 31 31 5 5 5 18 18 18 19 19 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 31 40 8 31 40 8 31 40 9 10 30 9 10 30 9 10 30 16 17 32 16 17 32 16 17 32 11 20 11 20 11 20 12 16 29 12 16 29 21 22 23 21 22 23 13 14 15 13 14 15 13 14 15 15 31 33 15 31 33 15 31 33 16 37 38 16 37 38 16 37 38 11 31 33 11 31 33 11 31 33 7 17 32 7 17 32 7 17 32 34 35 36 34 35 36 34 35 36 7 16 32 7 16 32 7 16 -175.9979 -63.3953 60.5801 -55.9108 56.6919 -179.3327 64.6377 177.2404 -58.7842 161.3815 -76.246 43.9767 42.049 164.4216 -75.3558 -76.166 46.2066 166.4292 -38.4034 79.6075 -157.1637 80.3579 -161.6312 -38.4024 -161.4287 -43.4178 79.811 -58.0629 -178.0098 60.9879 178.4425 58.4956 -62.5067 66.4478 -53.4992 -174.5014 -155.6615 -30.8198 86.7323 81.5399 -153.6183 -36.0662 -38.9994 85.8423 -156.6056 -64.0123 174.4211 57.1811 175.2562 53.6896 -63.5504 54.7463 -66.8203 175.9397 -121.743 6.9942 121.6962 1.8517 130.5889 -114.7091 121.0096 -110.2532 4.4488 -71.2761 103.3578 170.306 -15.0601 42.1474 -143.2188 139.3139 29.3261 -91.2503 -35.2382 -145.2259 94.1976 -157.0186 -28.6322 85.0534 17.1983 145.5848 -100.7296 -23.8233 103.0631 -137.5131 98.6214 -134.4921 -15.0684 -150.8194 -23.933 95.4908 143.3075 31.0856 -100.934 14.9814 -97.2405 130.7399 -97.8785 149.8996 17.88 15.3043 -98.4797 135.6264 -97.9881 148.228 22.334 134.4938 20.7098 -105.1841 -14.9906 92.7383 -132.4543 99.0802 -153.1909 -18.3835 -135.6895 -27.9606 106.8468 -43.762 -166.1209 73.2329 -136.8083 100.8327 -19.8134 88.7742 -33.5847 -154.2308 -160.1855 -42.0557 79.4 -61.8938 56.236 177.6917 71.4278 -170.4424 -48.9866 19.6512 147.3398 -93.5534 -97.5947 30.0939 149.2007 143.0077 -89.3036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.925,.1537,-.4012;-4.4419,.9663,.1162;-3.7883,.4529,-1.4443;-4.5838,-.7184,-.3833;-2.5896,-.1508,.2735;-1.8028,-1.2292,-.5036;-.3585,-1.0485,-.0092;.6869,-1.5096,-1.1219;.5492,-2.5648,-1.3549;1.9123,-1.1942,-.4265;2.2171,.2243,-.3179;2.8012,.8811,.9522;2.5859,.3059,1.8559;3.863,1.1248,.94;1.807,2.0419,.7334;.9755,1.1982,-.2765;-1.6138,1.0406,.1985;-1.6999,1.4911,-.7943;-1.8465,1.8215,.927;2.7057,-2.2132,.2695;2.7893,-1.9753,1.336;2.3364,-3.2273,.1302;3.7374,-2.1447,-.105;-2.1772,-2.2423,-.3392;-2.8338,-.5802,1.7242;-3.3487,.2115,2.2737;-1.9098,-.8023,2.2659;-3.4631,-1.4726,1.7652;2.8225,.462,-1.2096;.5164,-.8774,-1.9947;-.2059,.4486,.4025;.016,.4511,1.4754;.636,1.9189,-1.572;.0054,2.7878,-1.3696;1.5439,2.2891,-2.0546;.1039,1.2932,-2.2943;2.2814,2.8958,.2464;1.2699,2.3944,1.6153;-1.8667,-1.018,-1.5768;-.2035,-1.6858,.8663; 0.000000 1.093219 0.000000 1.093808 1.768043 0.000000 1.093100 1.762900 1.769323 0.000000 1.526883 2.168827 2.180016 2.175007 0.000000 2.535089 3.488429 2.767053 2.830091 1.544624 0.000000 3.784062 4.555151 4.009676 4.254696 2.421469 1.537269 0.000000 4.955406 5.828179 4.897243 5.380737 3.811678 2.580643 1.594868 0.000000 5.321560 6.288426 5.284771 5.540924 4.281510 2.835625 2.221269 1.089323 0.000000 5.990962 6.733338 6.020442 6.513651 4.673895 3.716063 2.313379 1.443808 2.144337 0.000000 6.143081 6.714239 6.114412 6.866244 4.857395 4.278640 2.889430 2.448304 3.411133 1.454934 0.000000 6.899517 7.291712 7.024894 7.673402 5.530471 5.269747 3.825125 3.806304 4.718945 2.645403 1.544634 0.000000 6.892732 7.269993 7.179412 7.580780 5.431204 5.213898 3.739308 3.971086 4.764235 2.813077 2.206361 1.092627 0.000000 7.962074 8.347127 8.042315 8.746244 6.611086 6.302898 4.841990 4.612902 5.464448 3.324206 2.258802 1.089411 1.772088 0.000000 6.140782 6.370794 6.210932 7.050498 4.934534 5.026100 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4.5467 -8.1688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -586.283841 6.736E-9 5.085E-6 8.7190169,-0.3722428,-8.3467741,-4.5053317,-1.1187333,0.6280392 C01 [X(C15H25)] 2.1915131 -1.120862 -0.3504491 -0.000000741 0.000000252 -0.000000741 0.000000060 -0.000000064 0.000001427 -0.000001080 0.000000786 0.000000677 0.000000079 0.000000028 0.000000927 0.000000765 0.000001309 0.000006356 0.000002700 0.000001464 -0.000002418 0.000007423 -0.000006893 -0.000002935 -0.000012777 0.000003686 0.000005548 0.000002474 0.000001597 -0.000001304 -0.000016082 -0.000023041 -0.000004200 -0.000006986 0.000020167 0.000010980 0.000006147 0.000001979 -0.000011701 -0.000000198 0.000000872 -0.000002912 0.000001823 -0.000000691 0.000001561 -0.000006192 0.000001321 0.000010305 0.000010862 -0.000014147 0.000003758 0.000004182 -0.000003930 -0.000002578 -0.000000621 0.000001889 0.000000436 0.000000101 -0.000001211 0.000001510 -0.000001743 0.000006521 0.000000643 0.000003676 -0.000002795 -0.000003172 -0.000000402 0.000004101 -0.000002867 0.000006297 -0.000000361 -0.000001247 0.000000588 0.000001641 0.000000565 0.000001368 -0.000000317 -0.000003985 0.000000367 0.000000077 0.000001148 0.000002207 -0.000002084 0.000000715 -0.000000111 -0.000001366 -0.000000035 0.000004947 -0.000005707 -0.000000552 0.000000768 -0.000001869 -0.000003338 0.000000876 0.000010702 -0.000002558 -0.000001549 0.000000204 0.000001729 -0.000006149 0.000010499 -0.000005207 0.000000003 -0.000000615 -0.000001792 -0.000001169 0.000000138 0.000000596 0.000000345 0.000002438 0.000000964 -0.000000951 -0.000003531 -0.000000868 0.000000143 -0.000001284 0.000002252 -0.000002156 0.000000618 -0.000000592 0.000000708 -0.000002385 0.000002903 180.16049999999996 AuxInfo=1/0/N:1;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9113,.2039,-.4248;-4.4347,.9924,.1229;-3.7496,.5561,-1.4478;-4.5758,-.6631,-.4671;-2.5928,-.1455,.2612;-1.7944,-1.1864,-.553;-.3682,-1.0496,-.0044;.7165,-1.5353,-1.0579;.598,-2.6004,-1.2574;1.9416,-1.1823,-.3713;2.2204,.2411,-.2929;2.7903,.9283,.9681;2.577,.3665,1.8803;3.8487,1.1861,.9539;1.7819,2.0716,.7197;.9626,1.1955,-.2712;-1.6103,1.0441,.2727;-1.6976,1.5695,-.6819;-1.8402,1.7682,1.0583;2.7647,-2.1931,.2971;3.4069,-1.794,1.0805;2.1726,-3.0413,.651;3.4139,-2.6072,-.4936;-2.1865,-2.2022,-.4603;-2.8719,-.6482,1.6819;-3.4131,.1103,2.2534;-1.96,-.883,2.2392;-3.4903,-1.5496,1.6624;2.8274,.4732,-1.185;.5686,-.9423,-1.9628;-.1999,.4388,.4302;.0563,.4239,1.4958;.6054,1.8796,-1.5815;-.0243,2.7528,-1.3961;1.5057,2.2388,-2.0867;.0647,1.2318,-2.2774;2.2486,2.917,.2101;1.2406,2.4408,1.5923;-1.8212,-.9122,-1.6138;-.2666,-1.694,.8736; Gaussian 16 GINC-A4 CLIN7 IRC 7 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;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9113,.2039,-.4248;-4.4347,.9924,.1229;-3.7496,.5561,-1.4478;-4.5758,-.6631,-.4671;-2.5928,-.1455,.2612;-1.7944,-1.1864,-.553;-.3682,-1.0496,-.0044;.7165,-1.5353,-1.0579;.598,-2.6004,-1.2574;1.9416,-1.1823,-.3713;2.2204,.2411,-.2929;2.7903,.9283,.9681;2.577,.3665,1.8803;3.8487,1.1861,.9539;1.7819,2.0716,.7197;.9626,1.1955,-.2712;-1.6102,1.0441,.2727;-1.6976,1.5695,-.6819;-1.8402,1.7682,1.0583;2.7647,-2.1931,.2971;3.4069,-1.794,1.0805;2.1726,-3.0413,.651;3.4139,-2.6072,-.4936;-2.1865,-2.2022,-.4603;-2.8719,-.6482,1.6819;-3.4131,.1103,2.2534;-1.96,-.883,2.2392;-3.4903,-1.5496,1.6624;2.8274,.4732,-1.185;.5686,-.9423,-1.9628;-.1999,.4388,.4302;.0563,.4239,1.4958;.6054,1.8796,-1.5815;-.0243,2.7528,-1.3961;1.5057,2.2388,-2.0867;.0647,1.2318,-2.2774;2.2486,2.917,.2101;1.2406,2.4408,1.5923;-1.8212,-.9122,-1.6138;-.2666,-1.694,.8736; IRC 7 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 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33 2 3 4 5 6 17 25 7 24 39 8 31 40 9 10 30 11 20 12 16 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36 1.0934 1.0939 1.0932 1.5269 1.5439 1.5429 1.5327 1.5342 1.0928 1.096 1.5882 1.5597 1.0938 1.0901 1.4481 1.092 1.4526 1.4649 1.545 1.579 1.1038 1.0923 1.0894 1.5446 1.5558 1.0919 1.0912 1.5544 1.5207 1.0931 1.0929 1.5428 1.0888 1.0933 1.1037 1.093 1.0942 1.0933 1.0961 1.0924 1.093 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 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 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 6 8 8 31 7 7 7 9 9 10 8 8 11 10 10 10 12 12 16 11 11 11 13 13 14 12 12 12 16 16 37 11 11 11 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 7 7 7 16 16 17 16 16 16 34 34 35 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33 3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 31 40 31 40 40 9 10 30 10 30 30 11 20 20 12 16 29 16 29 29 13 14 15 14 15 15 16 37 38 37 38 38 15 31 33 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 16 17 32 17 32 32 34 35 36 35 36 36 107.8818 107.481 110.6885 107.9995 111.4797 111.1477 111.3403 112.1359 109.5258 101.2143 111.217 111.2192 103.4144 113.3564 109.2133 112.716 110.2694 107.8128 111.7452 106.5642 108.7144 113.7668 106.7856 109.1746 110.2457 100.8828 106.9215 114.6441 111.3565 112.0288 115.2717 121.5639 122.9336 123.4157 116.1147 105.5392 90.7897 111.3028 108.7925 112.3836 116.9356 87.5429 108.8019 112.7988 117.1929 91.6854 111.6572 116.4676 111.3339 116.0172 108.8629 85.9666 107.9188 116.5615 112.3708 114.7842 115.6019 108.2499 112.4704 106.2818 107.0054 110.5374 112.2665 114.0048 112.256 105.2207 111.7722 107.8208 105.0294 110.32 112.9958 110.9062 107.1736 107.5459 107.6693 114.8077 104.3184 106.4513 116.5255 105.6907 108.5603 110.4082 110.6426 113.4485 106.8924 107.2495 107.9222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 5 24 24 24 39 39 39 6 6 6 31 31 31 40 40 40 6 6 6 8 8 8 40 40 40 7 7 9 9 30 30 8 8 8 20 20 20 8 8 8 11 11 11 10 10 10 16 16 16 29 29 29 10 10 10 12 12 12 29 29 29 11 11 11 13 13 13 14 14 14 12 12 12 37 37 37 38 38 38 11 11 11 15 15 15 33 33 33 11 11 11 15 15 15 31 31 31 5 5 5 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31 6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 31 40 8 31 40 8 31 40 9 10 30 9 10 30 9 10 30 16 17 32 16 17 32 16 17 32 11 20 11 20 11 20 12 16 29 12 16 29 21 22 23 21 22 23 13 14 15 13 14 15 13 14 15 15 31 33 15 31 33 15 31 33 16 37 38 16 37 38 16 37 38 11 31 33 11 31 33 11 31 33 7 17 32 7 17 32 7 17 32 34 35 36 34 35 36 34 35 36 7 16 32 7 16 32 7 16 32 -175.9979 -63.3953 60.5801 -55.9108 56.6919 -179.3327 64.6377 177.2404 -58.7842 161.3815 -76.246 43.9767 42.049 164.4216 -75.3558 -76.166 46.2066 166.4292 -38.4034 79.6075 -157.1637 80.3579 -161.6312 -38.4024 -161.4287 -43.4178 79.811 -58.0629 -178.0098 60.9879 178.4425 58.4956 -62.5067 66.4478 -53.4992 -174.5014 -155.6615 -30.8198 86.7323 81.5399 -153.6183 -36.0662 -38.9994 85.8423 -156.6056 -64.0123 174.4211 57.1811 175.2562 53.6896 -63.5504 54.7463 -66.8203 175.9397 -121.743 6.9942 121.6962 1.8517 130.5889 -114.7091 121.0096 -110.2532 4.4488 -71.2761 103.3578 170.306 -15.0601 42.1474 -143.2188 139.3139 29.3261 -91.2503 -35.2382 -145.2259 94.1976 -157.0186 -28.6322 85.0534 17.1983 145.5848 -100.7296 -23.8233 103.0631 -137.5131 98.6214 -134.4921 -15.0684 -150.8194 -23.933 95.4908 143.3075 31.0856 -100.934 14.9814 -97.2405 130.7399 -97.8785 149.8996 17.88 15.3043 -98.4797 135.6264 -97.9881 148.228 22.334 134.4938 20.7098 -105.1841 -14.9906 92.7383 -132.4543 99.0802 -153.1909 -18.3835 -135.6895 -27.9606 106.8468 -43.762 -166.1209 73.2329 -136.8083 100.8327 -19.8134 88.7742 -33.5847 -154.2308 -160.1855 -42.0557 79.4 -61.8938 56.236 177.6917 71.4278 -170.4424 -48.9866 19.6512 147.3398 -93.5534 -97.5947 30.0939 149.2007 143.0077 -89.3036 29.8032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00059 0.00221 0.00246 0.00332 0.00373 0.00520 0.00535 0.01140 0.01285 0.01552 0.01779 0.02277 0.02530 0.02696 0.02856 0.03117 0.03346 0.03544 0.03768 0.03813 0.04036 0.04050 0.04197 0.04284 0.04328 0.04404 0.04444 0.04502 0.04549 0.04559 0.04582 0.04600 0.04646 0.04696 0.04740 0.04802 0.04936 0.05111 0.05205 0.05348 0.05389 0.05417 0.05639 0.06197 0.06278 0.06386 0.06706 0.06990 0.07661 0.07942 0.08442 0.09029 0.09831 0.11010 0.11662 0.12154 0.12304 0.12310 0.12598 0.12603 0.13116 0.14095 0.14379 0.14455 0.14846 0.14953 0.15194 0.15445 0.15976 0.16573 0.18924 0.19106 0.20029 0.21334 0.21493 0.22751 0.24359 0.24849 0.25279 0.26345 0.26840 0.28786 0.28948 0.30384 0.31294 0.31789 0.32298 0.32837 0.33244 0.33401 0.33839 0.34075 0.34332 0.34453 0.34509 0.34526 0.34585 0.34659 0.34670 0.34721 0.34857 0.34879 0.34952 0.34985 0.35057 0.35144 0.35184 0.35206 0.35249 0.35533 0.35572 0.36046 0.37361 Angle between quadratic step and forces= 74.93 degrees. 1 2 0.00024336 0.00000003 0.00000002 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 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 2.06628 2.06724 2.06586 2.88539 2.91760 2.91574 2.89636 2.89915 2.06504 2.07110 3.00121 2.94732 2.06702 2.05990 2.73643 2.06355 2.74493 2.76832 2.91965 2.98395 2.08586 2.06413 2.05875 2.91889 2.94003 2.06343 2.06206 2.93734 2.87377 2.06568 2.06522 2.91545 2.05755 2.06612 2.08578 2.06548 2.06773 2.06608 2.07130 2.06428 2.06551 2.06680 1.88289 1.87590 1.93188 1.88495 1.94569 1.93989 1.94326 1.95714 1.91159 1.76652 1.94110 1.94114 1.80492 1.97844 1.90613 1.96727 1.92456 1.88169 1.95032 1.85990 1.89742 1.98561 1.86376 1.90546 1.92415 1.76074 1.86613 2.00092 1.94354 1.95527 2.01187 2.12169 2.14560 2.15401 2.02658 1.84201 1.58458 1.94260 1.89879 1.96146 2.04091 1.52791 1.89895 1.96871 2.04540 1.60021 1.94879 2.03274 1.94314 2.02488 1.90002 1.50040 1.88354 2.03438 1.96124 2.00336 2.01763 1.88932 1.96298 1.85497 1.86760 1.92924 1.95942 1.98976 1.95924 1.83645 1.95079 1.88183 1.83311 1.92545 1.97215 1.93568 1.87053 1.87703 1.87918 2.00377 1.82070 1.85792 2.03375 1.84465 1.89473 1.92699 1.93108 1.98005 1.86562 1.87186 1.88360 -3.07174 -1.10646 1.05732 -0.97583 0.98946 -3.12995 1.12814 3.09343 -1.02598 2.81664 -1.33074 0.76754 0.73389 2.86970 -1.31521 -1.32935 0.80646 2.90474 -0.67027 1.38941 -2.74302 1.40251 -2.82100 -0.67025 -2.81746 -0.75778 1.39296 -1.01339 -3.10686 1.06444 3.11441 1.02094 -1.09095 1.15973 -0.93374 -3.04562 -2.71681 -0.53791 1.51376 1.42314 -2.68115 -0.62947 -0.68067 1.49823 -2.73328 -1.11723 3.04422 0.99800 3.05880 0.93706 -1.10916 0.95550 -1.16623 3.07073 -2.12482 0.12207 2.12400 0.03232 2.27921 -2.00205 2.11202 -1.92428 0.07765 -1.24400 1.80393 2.97240 -0.26285 0.73561 -2.49964 2.43149 0.51184 -1.59262 -0.61502 -2.53467 1.64406 -2.74049 -0.49973 1.48446 0.30017 2.54093 -1.75806 -0.41579 1.79879 -2.40006 1.72127 -2.34733 -0.26299 -2.63230 -0.41771 1.66663 2.50119 0.54255 -1.76163 0.26147 -1.69717 2.28184 -1.70830 2.61624 0.31206 0.26711 -1.71879 2.36713 -1.71021 2.58707 0.38980 2.34736 0.36146 -1.83581 -0.26164 1.61859 -2.31176 1.72928 -2.67369 -0.32085 -2.36823 -0.48800 1.86483 -0.76379 -2.89936 1.27816 -2.38776 1.75986 -0.34581 1.54940 -0.58616 -2.69184 -2.79576 -0.73401 1.38579 -1.08025 0.98150 3.10130 1.24665 -2.97478 -0.85498 0.34298 2.57156 -1.63281 -1.70335 0.52524 2.60404 2.49596 -1.55864 0.52016 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00005 0.00004 0.00003 -0.00004 -0.00004 -0.00003 0.00002 0.00006 -0.00008 -0.00001 0.00007 -0.00016 0.00004 -0.00003 0.00015 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00005 -0.00001 -0.00004 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00006 -0.00002 -0.00004 -0.00006 -0.00002 -0.00004 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00009 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00012 -0.00012 -0.00014 -0.00014 -0.00016 -0.00014 -0.00013 -0.00015 -0.00013 -0.00012 -0.00014 -0.00011 0.00013 0.00011 0.00012 0.00014 0.00012 0.00013 0.00014 0.00012 0.00013 0.00006 0.00006 0.00006 0.00010 0.00010 0.00010 0.00007 0.00007 0.00007 -0.00023 -0.00018 -0.00024 -0.00029 -0.00023 -0.00030 -0.00024 -0.00019 -0.00026 0.00014 0.00024 0.00006 0.00017 0.00018 0.00028 -0.00001 -0.00013 -0.00025 -0.00013 -0.00025 -0.00036 -0.00010 -0.00011 -0.00009 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00003 0.00014 0.00012 0.00015 0.00031 0.00030 0.00032 -0.00010 -0.00008 -0.00012 -0.00015 -0.00013 -0.00017 -0.00015 -0.00013 -0.00017 -0.00016 -0.00015 -0.00017 -0.00016 -0.00015 -0.00017 -0.00014 -0.00013 -0.00015 0.00015 0.00022 0.00014 0.00015 0.00022 0.00015 0.00018 0.00025 0.00017 0.00028 0.00023 0.00027 0.00023 0.00018 0.00022 0.00032 0.00027 0.00031 -0.00015 -0.00013 -0.00017 -0.00013 -0.00010 -0.00015 -0.00022 -0.00020 -0.00024 0.00018 0.00025 0.00024 0.00017 0.00024 0.00023 0.00016 0.00023 0.00022 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00009 0.00004 0.00001 -0.00000 -0.00000 0.00001 0.00005 -0.00001 -0.00000 -0.00011 0.00003 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00005 0.00004 0.00003 -0.00004 -0.00004 -0.00003 0.00002 0.00006 -0.00008 -0.00001 0.00007 -0.00016 0.00004 -0.00003 0.00015 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00005 -0.00001 -0.00004 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00006 -0.00002 -0.00004 -0.00006 -0.00002 -0.00004 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00009 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00012 -0.00012 -0.00014 -0.00014 -0.00016 -0.00014 -0.00013 -0.00015 -0.00013 -0.00012 -0.00014 -0.00011 0.00013 0.00011 0.00012 0.00014 0.00012 0.00013 0.00014 0.00012 0.00013 0.00006 0.00006 0.00006 0.00010 0.00010 0.00010 0.00007 0.00007 0.00007 -0.00023 -0.00018 -0.00024 -0.00029 -0.00023 -0.00030 -0.00024 -0.00019 -0.00026 0.00014 0.00024 0.00006 0.00017 0.00018 0.00028 -0.00001 -0.00013 -0.00025 -0.00013 -0.00025 -0.00036 -0.00010 -0.00011 -0.00009 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00003 0.00014 0.00012 0.00015 0.00031 0.00030 0.00032 -0.00010 -0.00008 -0.00012 -0.00015 -0.00013 -0.00017 -0.00015 -0.00013 -0.00017 -0.00016 -0.00015 -0.00017 -0.00016 -0.00015 -0.00017 -0.00014 -0.00013 -0.00015 0.00015 0.00022 0.00014 0.00015 0.00022 0.00015 0.00018 0.00025 0.00017 0.00028 0.00023 0.00027 0.00023 0.00018 0.00022 0.00032 0.00027 0.00031 -0.00015 -0.00013 -0.00017 -0.00013 -0.00010 -0.00015 -0.00022 -0.00020 -0.00024 0.00018 0.00025 0.00024 0.00017 0.00024 0.00023 0.00016 0.00023 0.00022 2.06628 2.06724 2.06586 2.88540 2.91759 2.91572 2.89635 2.89917 2.06503 2.07110 3.00113 2.94736 2.06703 2.05990 2.73643 2.06356 2.74498 2.76831 2.91965 2.98384 2.08589 2.06413 2.05875 2.91890 2.94005 2.06342 2.06206 2.93734 2.87381 2.06569 2.06522 2.91543 2.05755 2.06612 2.08579 2.06548 2.06774 2.06608 2.07130 2.06427 2.06551 2.06680 1.88289 1.87590 1.93188 1.88495 1.94570 1.93989 1.94326 1.95714 1.91159 1.76651 1.94108 1.94117 1.80494 1.97843 1.90613 1.96725 1.92458 1.88169 1.95028 1.85989 1.89744 1.98562 1.86379 1.90546 1.92420 1.76078 1.86616 2.00088 1.94350 1.95524 2.01189 2.12176 2.14552 2.15400 2.02666 1.84184 1.58462 1.94257 1.89894 1.96146 2.04092 1.52792 1.89894 1.96870 2.04542 1.60020 1.94879 2.03272 1.94314 2.02489 1.90004 1.50044 1.88359 2.03438 1.96120 2.00333 2.01763 1.88932 1.96297 1.85495 1.86760 1.92926 1.95941 1.98978 1.95920 1.83649 1.95080 1.88179 1.83312 1.92546 1.97215 1.93567 1.87054 1.87703 1.87917 2.00382 1.82069 1.85789 2.03377 1.84466 1.89469 1.92702 1.93106 1.98003 1.86564 1.87186 1.88358 -3.07179 -1.10652 1.05730 -0.97587 0.98940 -3.12997 1.12810 3.09337 -1.02600 2.81664 -1.33075 0.76752 0.73390 2.86969 -1.31522 -1.32935 0.80644 2.90471 -0.67036 1.38932 -2.74314 1.40241 -2.82109 -0.67036 -2.81758 -0.75790 1.39283 -1.01353 -3.10702 1.06430 3.11428 1.02079 -1.09108 1.15962 -0.93387 -3.04574 -2.71667 -0.53780 1.51388 1.42328 -2.68103 -0.62935 -0.68052 1.49835 -2.73315 -1.11717 3.04428 0.99806 3.05889 0.93716 -1.10906 0.95557 -1.16617 3.07080 -2.12505 0.12189 2.12376 0.03203 2.27897 -2.00235 2.11177 -1.92447 0.07739 -1.24387 1.80418 2.97247 -0.26268 0.73579 -2.49936 2.43147 0.51171 -1.59287 -0.61515 -2.53492 1.64369 -2.74060 -0.49984 1.48437 0.30018 2.54094 -1.75804 -0.41578 1.79879 -2.40003 1.72141 -2.34721 -0.26284 -2.63198 -0.41741 1.66695 2.50108 0.54246 -1.76175 0.26132 -1.69729 2.28167 -1.70846 2.61611 0.31189 0.26695 -1.71895 2.36696 -1.71037 2.58692 0.38964 2.34722 0.36132 -1.83596 -0.26148 1.61881 -2.31162 1.72943 -2.67346 -0.32071 -2.36805 -0.48776 1.86500 -0.76351 -2.89912 1.27843 -2.38753 1.76004 -0.34559 1.54972 -0.58589 -2.69153 -2.79592 -0.73414 1.38562 -1.08038 0.98140 3.10116 1.24643 -2.97498 -0.85522 0.34316 2.57182 -1.63258 -1.70318 0.52548 2.60428 2.49612 -1.55841 0.52038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001049 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.671982e-09 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 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33 2 3 4 5 6 17 25 7 24 39 8 31 40 9 10 30 11 20 12 16 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36 1.0934 1.0939 1.0932 1.5269 1.5439 1.5429 1.5327 1.5342 1.0928 1.096 1.5882 1.5597 1.0938 1.0901 1.4481 1.092 1.4526 1.4649 1.545 1.579 1.1038 1.0923 1.0894 1.5446 1.5558 1.0919 1.0912 1.5544 1.5207 1.0931 1.0929 1.5428 1.0888 1.0933 1.1037 1.093 1.0942 1.0933 1.0961 1.0924 1.093 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 6 8 8 31 7 7 7 9 9 10 8 8 11 10 10 10 12 12 16 11 11 11 13 13 14 12 12 12 16 16 37 11 11 11 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 7 7 7 16 16 17 16 16 16 34 34 35 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33 3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 31 40 31 40 40 9 10 30 10 30 30 11 20 20 12 16 29 16 29 29 13 14 15 14 15 15 16 37 38 37 38 38 15 31 33 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 16 17 32 17 32 32 34 35 36 35 36 36 107.8818 107.481 110.6885 107.9995 111.4797 111.1477 111.3403 112.1359 109.5258 101.2143 111.217 111.2192 103.4144 113.3564 109.2133 112.716 110.2694 107.8128 111.7452 106.5642 108.7144 113.7668 106.7856 109.1746 110.2457 100.8828 106.9215 114.6441 111.3565 112.0288 115.2717 121.5639 122.9336 123.4157 116.1147 105.5392 90.7897 111.3028 108.7925 112.3836 116.9356 87.5429 108.8019 112.7988 117.1929 91.6854 111.6572 116.4676 111.3339 116.0172 108.8629 85.9666 107.9188 116.5615 112.3708 114.7842 115.6019 108.2499 112.4704 106.2818 107.0054 110.5374 112.2665 114.0048 112.256 105.2207 111.7722 107.8208 105.0294 110.32 112.9958 110.9062 107.1736 107.5459 107.6693 114.8077 104.3184 106.4513 116.5255 105.6907 108.5603 110.4082 110.6426 113.4485 106.8924 107.2495 107.9222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 5 24 24 24 39 39 39 6 6 6 31 31 31 40 40 40 6 6 6 8 8 8 40 40 40 7 7 9 9 30 30 8 8 8 20 20 20 8 8 8 11 11 11 10 10 10 16 16 16 29 29 29 10 10 10 12 12 12 29 29 29 11 11 11 13 13 13 14 14 14 12 12 12 37 37 37 38 38 38 11 11 11 15 15 15 33 33 33 11 11 11 15 15 15 31 31 31 5 5 5 18 18 18 19 19 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 31 31 31 31 31 31 31 31 6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 31 40 8 31 40 8 31 40 9 10 30 9 10 30 9 10 30 16 17 32 16 17 32 16 17 32 11 20 11 20 11 20 12 16 29 12 16 29 21 22 23 21 22 23 13 14 15 13 14 15 13 14 15 15 31 33 15 31 33 15 31 33 16 37 38 16 37 38 16 37 38 11 31 33 11 31 33 11 31 33 7 17 32 7 17 32 7 17 32 34 35 36 34 35 36 34 35 36 7 16 32 7 16 32 7 16 -175.9979 -63.3953 60.5801 -55.9108 56.6919 -179.3327 64.6377 177.2404 -58.7842 161.3815 -76.246 43.9767 42.049 164.4216 -75.3558 -76.166 46.2066 166.4292 -38.4034 79.6075 -157.1637 80.3579 -161.6312 -38.4024 -161.4287 -43.4178 79.811 -58.0629 -178.0098 60.9879 178.4425 58.4956 -62.5067 66.4478 -53.4992 -174.5014 -155.6615 -30.8198 86.7323 81.5399 -153.6183 -36.0662 -38.9994 85.8423 -156.6056 -64.0123 174.4211 57.1811 175.2562 53.6896 -63.5504 54.7463 -66.8203 175.9397 -121.743 6.9942 121.6962 1.8517 130.5889 -114.7091 121.0096 -110.2532 4.4488 -71.2761 103.3578 170.306 -15.0601 42.1474 -143.2188 139.3139 29.3261 -91.2503 -35.2382 -145.2259 94.1976 -157.0186 -28.6322 85.0534 17.1983 145.5848 -100.7296 -23.8233 103.0631 -137.5131 98.6214 -134.4921 -15.0684 -150.8194 -23.933 95.4908 143.3075 31.0856 -100.934 14.9814 -97.2405 130.7399 -97.8785 149.8996 17.88 15.3043 -98.4797 135.6264 -97.9881 148.228 22.334 134.4938 20.7098 -105.1841 -14.9906 92.7383 -132.4543 99.0802 -153.1909 -18.3835 -135.6895 -27.9606 106.8468 -43.762 -166.1209 73.2329 -136.8083 100.8327 -19.8134 88.7742 -33.5847 -154.2308 -160.1855 -42.0557 79.4 -61.8938 56.236 177.6917 71.4278 -170.4424 -48.9866 19.6512 147.3398 -93.5534 -97.5947 30.0939 149.2007 143.0077 -89.3036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1110.2338879773 40 40 40 1.00e+00 60 F 0.000000 1.093426 0.000000 1.093935 1.768285 0.000000 1.093205 1.763182 1.769428 0.000000 1.526882 2.169469 2.179748 2.175056 0.000000 2.535908 3.489269 2.767652 2.831505 1.543927 0.000000 3.781743 4.552113 4.011902 4.250558 2.415861 1.534166 0.000000 4.984224 5.858152 4.946941 5.396142 3.823946 2.584825 1.588173 0.000000 5.375100 6.335721 5.376018 5.580891 4.302749 2.866935 2.215549 1.090053 0.000000 6.015082 6.755003 6.047369 6.538770 4.694177 3.740442 2.342554 1.448058 2.145102 0.000000 6.133239 6.710188 6.088840 6.858303 4.860316 4.268983 2.906895 2.450042 3.411256 1.452555 0.000000 6.883085 7.274504 6.981826 7.671517 5.534444 5.273089 3.851510 3.804557 4.712818 2.639849 1.545012 0.000000 6.887574 7.255596 7.151128 7.598258 5.441528 5.238508 3.772530 3.963742 4.750176 2.805749 2.205779 1.092291 0.000000 7.942524 8.327182 7.993733 8.741367 6.614032 6.304329 4.868191 4.611316 5.458440 3.317003 2.258072 1.089443 1.773992 0.000000 6.100065 6.337663 6.131274 7.021932 4.925772 5.002450 3.858650 4.159910 5.209434 3.435634 2.137350 1.544610 2.210534 2.260689 0.000000 4.976170 5.415437 4.898839 5.845281 3.836988 3.654388 2.623538 2.852583 3.938894 2.573415 1.579039 2.224337 2.814654 3.135344 1.555795 0.000000 2.547050 2.828856 2.788421 3.500941 1.542943 2.385572 2.450082 3.719877 4.527692 4.241109 3.954513 4.456653 4.536145 5.503108 3.572393 2.634052 0.000000 2.613694 2.910681 2.413374 3.648938 2.152193 2.760639 3.014267 3.950847 4.794698 4.573019 4.155303 4.824428 5.126835 5.795211 3.784642 2.717600 1.093112 0.000000 2.989334 2.864946 3.375745 3.965058 2.205450 3.365730 3.352011 4.682740 5.512899 5.005106 4.543767 4.706929 4.706624 5.719557 3.650492 3.154532 1.092868 1.757275 0.000000 7.129950 7.874536 7.282787 7.537113 5.735511 4.745691 3.348693 2.542380 2.697584 1.464934 2.563138 3.192763 3.015486 3.609063 4.396819 3.879847 5.442422 5.918411 6.121783 0.000000 7.733992 8.376835 7.945536 8.209649 6.275740 5.485577 3.997886 3.446460 3.742504 2.151581 2.726862 2.793476 2.448680 3.015310 4.208760 4.091333 5.820586 6.362030 6.342081 1.088810 0.000000 6.978772 7.759233 7.240101 7.242042 5.589834 4.541744 3.294304 2.703419 2.513120 2.134173 3.415813 4.029890 3.645296 4.557682 5.128312 4.501742 5.580658 6.165621 6.276951 1.093346 1.806662 0.000000 7.846468 8.656675 7.888840 8.222940 6.535305 5.399012 4.119520 2.956964 2.917691 2.052630 3.094846 3.876259 3.896012 4.083352 5.101700 4.529868 6.257943 6.603678 7.011338 1.103748 1.771821 1.743425 0.000000 2.960694 3.949665 3.320632 2.842110 2.217115 1.092769 2.200593 3.037980 2.923639 4.253201 5.041708 6.050563 5.896461 7.064337 5.950319 4.636565 3.377575 3.809713 4.265011 5.008842 5.816160 4.576146 5.615206 0.000000 2.498973 2.750310 3.466406 2.742594 1.532688 2.538823 3.045237 4.601121 4.948900 5.260351 5.533740 5.920778 5.546173 7.004390 5.475480 4.681623 2.538043 3.447427 2.700422 6.006341 6.410822 5.677791 6.934205 2.733882 0.000000 2.725780 2.522055 3.743131 3.057966 2.169628 3.489600 3.964116 5.543093 5.980187 6.101854 6.183568 6.387735 6.007192 7.455179 5.760780 5.167006 2.836468 3.699746 2.578957 6.877328 7.177356 6.610614 7.844701 3.770455 1.093004 0.000000 3.476495 3.757611 4.343699 3.770257 2.203802 2.813502 2.755972 4.296492 4.660415 4.703942 5.015038 5.240399 4.719614 6.298748 5.004001 4.377657 2.775457 3.823121 2.904770 5.273618 5.565653 4.925378 6.270626 3.013160 1.094198 1.760166 0.000000 2.758381 3.118306 3.764923 2.549315 2.177248 2.813477 3.574272 5.009667 5.132596 5.811731 6.296132 6.787313 6.366408 7.864267 6.465090 5.576983 3.491881 4.293968 3.754419 6.434495 6.926011 5.942737 7.309930 2.575168 1.093321 1.763668 1.766022 0.000000 6.786880 7.397197 6.582852 7.524308 5.643850 4.951326 3.731635 2.916589 3.797696 2.046296 1.103792 2.201029 3.077367 2.475132 2.697466 2.198786 4.705743 4.683094 5.338219 3.051150 3.257074 4.018917 3.211068 5.729142 6.477653 7.134351 6.040232 7.218950 0.000000 4.873270 5.755478 4.599696 5.364687 3.946508 2.762406 2.173537 1.091981 1.802109 2.115530 2.630135 4.126180 4.529459 4.878170 4.213275 2.754520 3.700053 3.617386 4.719738 3.390338 4.247743 3.716258 3.609231 3.381617 5.020715 5.893876 4.904479 5.475844 2.776887 0.000000 3.815867 4.281808 4.017609 4.600860 2.468937 2.480021 1.559656 2.636543 3.566724 2.802932 2.533721 3.077393 3.133577 4.150187 2.584062 1.554375 1.542791 2.181369 2.202797 3.966537 4.291563 4.217688 4.815782 3.422665 3.144510 3.708960 2.849109 4.037136 3.431506 2.867839 0.000000 4.413566 4.730427 4.813289 5.146985 2.977613 3.196263 2.145274 3.285692 4.125562 3.101673 2.813531 2.829756 2.550498 3.905990 2.508934 2.130496 2.158270 3.021778 2.365456 3.952324 4.039560 4.147325 4.941590 3.969062 3.123884 3.564982 2.515184 4.062130 3.855987 3.753793 1.096086 0.000000 4.954448 5.393888 4.553641 5.878119 4.210082 4.027114 3.466326 3.456660 4.491731 3.553194 2.636951 3.489928 4.261562 4.174748 2.591668 1.520733 3.007505 2.491841 3.600246 4.977823 5.332029 5.626382 5.404026 5.070824 5.397365 5.829686 5.367593 6.249558 2.659503 2.847822 2.602224 3.448278 0.000000 4.748627 4.985762 4.325110 5.766130 4.212362 4.400219 4.063649 4.364773 5.391030 4.516580 3.544576 4.103676 4.816188 4.793422 2.864065 2.159732 2.867017 2.170350 3.207959 5.925107 6.211275 6.526014 6.431622 5.486649 5.399085 5.637899 5.493759 6.314935 3.656989 3.785042 2.953119 3.713954 1.092369 0.000000 6.020484 6.459335 5.554967 6.930260 5.290964 4.997478 4.319776 3.990616 4.992880 3.851722 2.778315 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1.091195 2.258438 3.437972 3.816355 3.198297 5.047113 4.784166 5.639922 5.878542 6.125073 5.144214 5.246471 4.659407 6.189496 3.755448 4.953391 2.726491 2.340894 3.285088 3.260056 3.694067 4.221274 1.775790 0.000000 2.651061 3.670678 2.429472 2.994170 2.167623 1.095981 2.172519 2.671515 2.971434 3.971768 4.405559 5.596342 5.760855 6.568348 5.227821 3.740938 2.725856 2.653757 3.784799 5.130512 5.947241 5.060872 5.615537 1.768633 3.469218 4.305185 3.855575 3.731672 4.869576 2.415276 2.937936 3.870359 3.699108 4.087600 4.606517 2.931521 5.878140 5.558441 0.000000 4.309516 5.015255 4.752165 4.629204 2.860717 2.151033 1.093818 2.173038 2.471926 2.586073 3.360080 4.028598 3.653092 5.023626 4.289435 3.342243 3.108599 3.888110 3.807474 3.125733 3.680704 2.795465 4.031089 2.392452 2.921452 3.880665 2.321692 3.321918 4.302034 3.050807 2.179361 2.230869 4.422475 4.998378 5.231654 4.312604 5.294095 4.459210 3.035577 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;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8674,-.3444,-.5428;4.38,-1.1366,.0097;3.6633,-.7161,-1.5512;4.5592,.4979,-.6267;2.5825,.0673,.172;1.7958,1.1146,-.6452;.3828,1.0407,-.0521;-.7159,1.5373,-1.0858;-.5676,2.5924,-1.3161;-1.9312,1.2439,-.355;-2.2554,-.1666,-.2317;-2.8102,-.8022,1.0626;-2.5508,-.2256,1.9534;-3.8766,-1.0236,1.0859;-1.8488,-1.9854,.8147;-1.0305,-1.1631,-.2219;1.5612,-1.0871,.2428;1.6021,-1.6387,-.7;1.79,-1.7989,1.0398;-2.6993,2.2988,.3107;-3.3309,1.9417,1.1225;-2.0685,3.1347,.6252;-3.3575,2.7154,-.4712;2.2246,2.1182,-.5903;2.9209,.5951,1.5706;3.453,-.1671,2.1455;2.0345,.875,2.1479;3.5685,1.4739,1.5098;-2.8964,-.3997,-1.0996;-.6153,.9173,-1.979;.1774,-.4297,.4256;-.0461,-.3795,1.4974;-.7359,-1.8914,-1.524;-.1309,-2.7809,-1.3345;-1.6626,-2.2317,-1.9933;-.1948,-1.2801,-2.2518;-2.3589,-2.8266,.3408;-1.2945,-2.3513,1.6804;1.7815,.8133,-1.6989;.3293,1.7098,.8116; 0.9889722 0.4554215 0.3877096 1 -586.283840991 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=1908187597. 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= 1.40D+02 5.10D+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= 9.06D+00 3.72D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.19D-02 3.20D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.04D-04 7.33D-04. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.25D-07 2.58D-05. 80 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.22D-10 8.91D-07. 4 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.24D-13 2.55D-08. 1 vectors produced by pass 7 Test12= 1.67D-14 1.00D-09 XBig12= 8.47D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 685 with 123 vectors. Isotropic polarizability for W= 0.000000 153.13 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 H H H C C C C H C C C H H C C C H H C H H H H C H H H H H C H C H H H H H H H -0.380287 0.153094 0.134820 0.150410 -0.057661 -0.216135 -0.189908 -0.300239 0.198016 0.212524 -0.191380 -0.264065 0.160482 0.181908 -0.247396 -0.021215 -0.224589 0.142077 0.156008 -0.465964 0.209141 0.215252 0.240050 0.159868 -0.380631 0.156658 0.119174 0.152060 0.233471 0.203394 -0.106730 0.150866 -0.411106 0.178997 0.150017 0.142265 0.169627 0.171221 0.142319 0.173586 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 11 12 15 16 17 20 25 31 33 C C C C C C C C C C C C C C C 0.058036 -0.057661 0.086052 -0.016322 0.101172 0.212524 0.042091 0.078326 0.093452 -0.021215 0.073496 0.198479 0.047261 0.044136 0.060173 1.00000 182.316 -3.955 151.545 -3.202 -1.252 125.539 234.908 -6.322 218.756 -2.335 -3.300 192.017 -5.8853 -0.0006 -0.0005 0.0003 1.5685 4.0213 34.5145 59.7083 95.0005 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 34.4083 59.7032 94.9999 101.4959 150.0227 192.6861 209.2081 227.7975 239.4470 253.5002 282.0631 293.6207 300.4975 312.0981 355.9075 387.7830 404.2183 406.8256 423.8305 432.7533 473.8621 530.4723 550.4231 592.3126 598.0227 640.5698 707.5746 756.6695 787.7766 801.9949 866.5952 899.7926 907.0629 913.4003 921.4419 930.0976 936.5327 948.2679 961.4611 972.1803 975.5484 993.0931 999.3187 1005.7523 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