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 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;32;36;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;31;33;34;35;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0686,-1.4231,-.8989;1.8318,-.3217,-.396;.9577,-1.8858,.6762;-.4603,-1.4654,1.0717;-.9754,-.5547,-.0619;-.3878,-1.2414,-1.2916;1.159,-2.9586,.6266;1.6475,-2.1452,-1.4723;-1.0908,-2.3567,1.1306;-.4894,-.99,2.0537;1.7241,-1.4916,1.3551;-2.6474,1.1148,.6488;-1.2369,1.5698,1.0472;-3.336,1.121,1.4956;-3.0588,1.8049,-.0944;-.3679,.8616,.0091;-1.1306,2.6575,1.0345;-.9943,1.2352,2.0604;1.1817,.9313,.1384;-2.5054,-.2993,.0168;1.7092,2.0663,-.7859;1.168,2.9779,-.5235;2.7748,2.2551,-.6457;1.5183,1.861,-1.8422;1.6561,1.2429,1.5725;1.2477,2.2083,1.8736;1.3155,.5012,2.2973;2.7423,1.3194,1.6406;-.6151,1.3204,-.9584;-.4873,-.6587,-2.21;-.825,-2.2275,-1.4732;3.3123,-.4328,-.4607;3.5996,-.0004,-1.429;3.8374,.1206,.315;3.6447,-1.4713,-.4765;-3.2303,-.3968,-1.323;-3.1687,-1.398,-1.7575;-4.29,-.1655,-1.1924;-2.8321,.3177,-2.0507;-2.9439,-1.0465,.6866; g16 Output=CL_P02_sesqui_IRCE2.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 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 32 4 7 11 5 9 10 6 16 20 30 31 13 14 15 20 16 17 18 19 29 21 25 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.4313 1.6453 1.5192 1.0887 1.5094 1.486 1.531 1.0926 1.0971 1.5426 1.0934 1.0914 1.5261 1.5427 1.5531 1.0923 1.0938 1.5346 1.0915 1.0945 1.5555 1.5279 1.0929 1.0943 1.5566 1.099 1.5558 1.5423 1.5264 1.0951 1.0922 1.0912 1.0929 1.0906 1.0916 1.091 1.0987 1.0879 1.0906 1.0932 1.0925 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 2 16 16 21 5 5 5 12 12 36 19 19 19 22 22 23 19 19 19 26 26 27 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 32 32 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 30 31 30 31 31 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 25 21 25 25 12 36 40 36 40 40 22 23 24 23 24 24 26 27 28 27 28 28 33 34 35 34 35 35 37 38 39 38 39 39 85.1798 120.6632 114.3182 102.5047 110.7017 116.9309 122.2421 117.2913 120.4332 103.4426 102.7254 116.3785 116.8641 112.859 104.6094 106.3506 108.9173 112.1281 109.1639 113.2728 106.9384 101.4147 112.1278 112.88 107.3691 119.6112 103.5685 102.3958 111.624 108.5569 113.7312 112.678 107.7467 112.1342 109.5606 106.9253 106.626 112.2099 109.3682 102.0603 112.4233 110.7007 113.462 111.1746 107.0666 103.4666 115.9114 104.7262 119.2789 106.0613 106.1597 111.2351 104.4331 111.3715 108.7179 113.108 107.4992 105.0712 114.388 108.2533 111.7964 109.5837 107.6477 107.3442 112.392 112.2064 107.9817 107.5992 109.1051 108.6888 112.5915 112.2369 107.5341 107.0695 108.4699 105.6388 114.3168 112.0538 107.5767 106.3946 110.3372 112.3698 110.0153 111.6565 107.2192 108.2387 107.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 32 32 32 1 1 1 19 19 19 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 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 2 2 2 16 16 16 21 21 21 5 5 5 12 12 12 40 40 40 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 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 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 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 32 32 32 32 32 32 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 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 19 32 19 32 19 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 25 16 21 25 33 34 35 33 34 35 5 9 10 5 9 10 5 9 10 6 16 20 6 16 20 6 16 20 1 30 31 1 30 31 1 30 31 13 19 29 13 19 29 13 19 29 12 36 40 12 36 40 12 36 40 16 17 18 16 17 18 16 17 18 5 36 40 5 36 40 5 36 40 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 37 38 39 37 38 39 37 38 39 -83.8955 98.2009 17.7942 -160.1094 165.5444 -12.3593 102.6016 -135.374 -21.7567 -17.7652 104.2591 -142.1235 -143.1984 -21.1741 92.4433 -50.582 71.4487 -169.9349 41.219 163.2498 -78.1338 162.4709 -75.4983 43.1181 -2.1712 -119.2693 125.0005 175.668 58.5699 -57.1603 90.6068 -151.3189 -24.8384 -87.3367 30.7376 157.2181 -12.1337 105.3945 -136.4527 -124.1552 -6.627 111.5258 114.4869 -127.9849 -9.8321 37.713 -76.5461 166.9354 -79.6514 166.0895 49.5711 161.321 47.062 -69.4565 -49.3937 -169.9766 67.0287 68.3675 -52.2154 -175.2101 -174.2124 65.2048 -57.7899 -82.1278 50.3597 166.9508 167.3213 -60.1912 56.3998 39.8711 172.3585 -71.0504 100.8534 -136.1702 -16.1683 -140.0083 -17.0319 102.97 -20.6418 102.3345 -137.6635 153.3821 -84.7075 34.9841 -88.4323 33.4781 153.1697 29.9926 151.9031 -88.4053 -5.725 -130.3521 110.3847 -129.0677 106.3053 -12.9579 112.8252 -11.8018 -131.065 -43.0728 -173.5698 66.8617 -164.2671 65.2358 -54.3326 74.9875 -55.5096 -175.0781 23.8018 138.2582 -102.417 148.4977 -97.0459 22.2788 -91.984 22.4724 141.7971 172.795 -68.6196 54.7848 53.9729 172.5584 -64.0372 -68.8005 49.785 173.1894 173.8777 -67.0952 55.6444 -59.9761 59.0509 -178.2095 60.0481 179.0751 -58.1853 62.9217 -177.6975 -58.9194 -177.8182 -58.4374 60.3408 -57.4177 61.9631 -179.2588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1148.5549256522 40 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00243 0.00285 0.00312 0.00416 0.00499 0.00625 0.01267 0.01375 0.01996 0.02133 0.02301 0.02360 0.02870 0.03382 0.03574 0.03823 0.04069 0.04091 0.04304 0.04393 0.04796 0.04822 0.05014 0.05142 0.05167 0.05211 0.05301 0.05360 0.05504 0.05520 0.05627 0.05636 0.05669 0.05803 0.05920 0.06144 0.06582 0.06647 0.06753 0.06819 0.06921 0.07056 0.07324 0.07381 0.07590 0.07689 0.07893 0.08304 0.09306 0.09804 0.10012 0.11022 0.12694 0.13097 0.14955 0.15901 0.15966 0.15995 0.15999 0.16000 0.16000 0.16000 0.16011 0.16051 0.16061 0.16192 0.16292 0.16881 0.17679 0.18920 0.20944 0.22400 0.23822 0.24911 0.25563 0.25992 0.26842 0.27078 0.27174 0.27581 0.28229 0.28294 0.28670 0.29117 0.29712 0.30637 0.33799 0.33834 0.34105 0.34206 0.34248 0.34262 0.34334 0.34355 0.34388 0.34435 0.34456 0.34474 0.34499 0.34521 0.34529 0.34559 0.34590 0.34655 0.34670 0.34682 0.34712 0.34758 0.34778 0.34961 0.35187 0.35620 0.39676 -4.09805722e-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 2.70540 3.10857 2.87253 2.05753 2.85181 2.80768 2.89306 2.06510 2.07326 2.91530 2.06637 2.06285 2.88469 2.91681 2.93979 2.06406 2.06701 2.89667 2.06230 2.06908 2.93552 2.88635 2.06531 2.06862 2.93839 2.07695 2.94014 2.91476 2.88304 2.06968 2.06402 2.06218 2.06534 2.06111 2.06240 2.06167 2.07646 2.05620 2.06128 2.06579 2.06462 2.06852 1.48890 2.10779 1.99441 1.78730 1.93222 2.03981 2.13338 2.04754 2.10177 1.80534 1.79132 2.03175 2.03779 1.97143 1.82668 1.85789 1.90129 1.95823 1.90466 1.97533 1.86544 1.76956 1.95926 1.96563 1.86903 2.09209 1.81072 1.78649 1.94818 1.89352 1.98559 1.96785 1.88042 1.96385 1.90778 1.86138 1.86259 1.95930 1.90863 1.77268 1.96364 1.93323 1.98249 1.94158 1.87095 1.80766 2.02214 1.82706 2.08536 1.84792 1.85150 1.93855 1.82438 1.94443 1.89773 1.97470 1.87613 1.83511 2.00282 1.88367 1.95572 1.90538 1.87860 1.87333 1.96193 1.95830 1.88457 1.87794 1.90424 1.89614 1.96482 1.95944 1.87721 1.86938 1.89274 1.84350 1.99551 1.95566 1.87839 1.85572 1.92603 1.96072 1.92061 1.94890 1.87091 1.88906 1.86970 -1.46096 1.71442 0.31321 -2.79459 2.89153 -0.21628 1.78352 -2.37270 -0.38937 -0.31954 1.80741 -2.49244 -2.50653 -0.37957 1.60376 -0.87855 1.25160 -2.96223 0.72571 2.85586 -1.35797 2.84025 -1.31278 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1.82709 2.08532 1.84795 1.85150 1.93854 1.82435 1.94446 1.89771 1.97472 1.87613 1.83510 2.00284 1.88370 1.95571 1.90540 1.87856 1.87333 1.96191 1.95832 1.88457 1.87795 1.90424 1.89617 1.96484 1.95943 1.87720 1.86936 1.89271 1.84350 1.99547 1.95571 1.87827 1.85580 1.92605 1.96071 1.92058 1.94893 1.87091 1.88907 1.86971 -1.46106 1.71454 0.31298 -2.79460 2.89147 -0.21611 1.78368 -2.37259 -0.38932 -0.31941 1.80751 -2.49241 -2.50644 -0.37952 1.60374 -0.87840 1.25174 -2.96210 0.72561 2.85575 -1.35809 2.84023 -1.31282 0.75653 -0.05341 -2.09696 2.16521 3.05314 1.00959 -1.01142 1.56189 -2.65965 -0.45152 -1.54634 0.51530 2.72344 -0.20268 1.84900 -2.37230 -2.15493 -0.10325 1.95863 2.00912 -2.22239 -0.16050 0.65246 -1.33675 2.91035 -1.39695 2.89703 0.86094 2.81151 0.82231 -1.21378 -0.86240 -2.96681 1.16842 1.19324 -0.91117 -3.05913 -3.03747 1.14130 -1.00665 -1.45828 0.85972 2.89201 2.89759 -1.06759 0.96470 0.66872 2.98673 -1.26417 1.82280 -2.30347 -0.20932 -2.38207 -0.22515 1.86900 -0.29990 1.85702 -2.33202 2.73456 -1.42290 0.67083 -1.48259 0.64313 2.73686 0.57900 2.70473 -1.48473 -0.17235 -2.35903 1.84484 -2.33072 1.76579 -0.31353 1.88869 -0.29799 -2.37730 -0.76937 -3.05025 1.14812 -2.88198 1.12032 -0.96450 1.28835 -0.99254 -3.07735 0.43829 2.43647 -1.76367 2.61993 -1.66508 0.41797 -1.58025 0.41793 2.50098 3.01667 -1.19683 0.95717 0.94520 3.01488 -1.11431 -1.19843 0.87126 3.02525 3.01747 -1.18852 0.95331 -1.06691 1.01028 -3.13107 1.02851 3.10570 -1.03565 1.09575 -3.10441 -1.03045 -3.09629 -1.01326 1.06069 -1.00125 1.08179 -3.12745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001282 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.007335e-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 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 32 4 7 11 5 9 10 6 16 20 30 31 13 14 15 20 16 17 18 19 29 21 25 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.4316 1.645 1.5201 1.0888 1.5091 1.4858 1.5309 1.0928 1.0971 1.5427 1.0935 1.0916 1.5265 1.5435 1.5557 1.0923 1.0938 1.5329 1.0913 1.0949 1.5534 1.5274 1.0929 1.0947 1.5549 1.0991 1.5559 1.5424 1.5256 1.0952 1.0922 1.0913 1.0929 1.0907 1.0914 1.091 1.0988 1.0881 1.0908 1.0932 1.0926 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 2 16 16 21 5 5 5 12 12 36 19 19 19 22 22 23 19 19 19 26 26 27 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 32 32 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 30 31 30 31 31 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 25 21 25 25 12 36 40 36 40 40 22 23 24 23 24 24 26 27 28 27 28 28 33 34 35 34 35 35 37 38 39 38 39 39 85.3074 120.7675 114.2712 102.4046 110.7082 116.8728 122.2335 117.3157 120.4223 103.4384 102.6353 116.4104 116.7568 112.9545 104.6608 106.449 108.9357 112.1985 109.1288 113.1779 106.8819 101.3881 112.2571 112.6221 107.0877 119.8681 103.7468 102.3585 111.6226 108.4906 113.7659 112.7493 107.7399 112.5202 109.3075 106.6491 106.7183 112.2596 109.3562 101.5668 112.5083 110.7658 113.5881 111.2444 107.1977 103.5713 115.8604 104.6826 119.4824 105.878 106.0829 111.0706 104.5292 111.4077 108.7317 113.142 107.4943 105.1442 114.7533 107.9264 112.0547 109.1704 107.6357 107.334 112.4103 112.2025 107.978 107.598 109.1048 108.6409 112.5757 112.2674 107.5561 107.1075 108.446 105.6247 114.3341 112.051 107.6237 106.3247 110.3536 112.3407 110.043 111.6635 107.1953 108.2352 107.1261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 32 32 32 1 1 1 19 19 19 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 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 2 2 2 16 16 16 21 21 21 5 5 5 12 12 12 40 40 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 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 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 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 32 32 32 32 32 32 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 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 19 32 19 32 19 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 25 16 21 25 33 34 35 33 34 35 5 9 10 5 9 10 5 9 10 6 16 20 6 16 20 6 16 20 1 30 31 1 30 31 1 30 31 13 19 29 13 19 29 13 19 29 12 36 40 12 36 40 12 36 40 16 17 18 16 17 18 16 17 18 5 36 40 5 36 40 5 36 40 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 37 38 39 37 38 39 37 38 -83.7066 98.2293 17.9457 -160.1184 165.6724 -12.3918 102.1883 -135.946 -22.3093 -18.3086 103.5572 -142.8061 -143.6135 -21.7477 91.8889 -50.3373 71.7114 -169.7235 41.5802 163.6288 -77.806 162.7346 -75.2168 43.3484 -3.0709 -120.1594 124.0452 174.9344 57.8459 -57.9495 89.4508 -152.4168 -25.9016 -88.6502 29.4822 155.9974 -11.6059 105.9437 -135.9189 -123.4662 -5.9166 112.2208 115.11 -127.3404 -9.2031 37.3797 -76.5928 166.7465 -80.0419 165.9856 49.325 161.0858 47.1134 -69.5473 -49.4128 -169.9879 66.9425 68.3706 -52.2045 -175.2741 -174.0341 65.3908 -57.6787 -83.5588 49.2571 165.6968 166.0144 -61.1696 55.27 38.3112 171.1271 -72.4333 104.4502 -131.9665 -11.9799 -136.4725 -12.8893 107.0973 -17.1762 106.4071 -133.6063 156.6852 -81.5156 38.4455 -84.9403 36.8589 156.8201 33.1802 154.9794 -85.0595 -9.883 -135.1701 105.6913 -133.5497 101.1632 -17.9754 108.2054 -17.0816 -136.2202 -44.0835 -174.771 65.7782 -165.1307 64.1817 -55.269 73.8116 -56.876 -176.3268 25.117 139.607 -101.0438 150.119 -95.391 23.9583 -90.5344 23.9556 143.3049 172.8385 -68.5766 54.8384 54.1499 172.7349 -63.8502 -68.6699 49.9151 173.33 172.8924 -68.0947 54.6245 -61.1267 57.8862 -179.3946 58.9321 177.945 -59.3357 62.776 -177.8734 -59.0447 -177.4095 -58.0589 60.7698 -57.3716 61.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;32;36;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;31;33;34;35;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0685,-1.4231,-.8989;1.8319,-.3217,-.396;.9577,-1.8858,.6762;-.4603,-1.4654,1.0717;-.9754,-.5547,-.0619;-.3878,-1.2414,-1.2916;1.159,-2.9586,.6266;1.6475,-2.1452,-1.4723;-1.0908,-2.3567,1.1306;-.4894,-.99,2.0537;1.7241,-1.4916,1.3551;-2.6474,1.1148,.6488;-1.2369,1.5698,1.0472;-3.336,1.121,1.4956;-3.0588,1.8049,-.0944;-.3679,.8616,.0091;-1.1306,2.6575,1.0345;-.9943,1.2352,2.0604;1.1817,.9313,.1384;-2.5054,-.2993,.0168;1.7092,2.0663,-.7859;1.168,2.9779,-.5235;2.7748,2.2551,-.6457;1.5183,1.861,-1.8422;1.6561,1.2429,1.5725;1.2478,2.2083,1.8736;1.3155,.5012,2.2973;2.7423,1.3194,1.6406;-.6151,1.3204,-.9584;-.4873,-.6587,-2.21;-.825,-2.2275,-1.4732;3.3123,-.4328,-.4607;3.5996,-.0004,-1.429;3.8374,.1206,.315;3.6447,-1.4713,-.4765;-3.2303,-.3968,-1.323;-3.1687,-1.398,-1.7575;-4.29,-.1655,-1.1924;-2.8321,.3177,-2.0507;-2.9439,-1.0465,.6866; 0.000000 1.431274 0.000000 1.645333 2.088037 0.000000 2.494485 2.952340 1.531047 0.000000 2.373279 2.836669 2.460394 1.542615 0.000000 1.519226 2.564072 2.469332 2.374974 1.526109 0.000000 2.166316 2.907135 1.092616 2.247165 3.287562 3.003406 0.000000 1.088730 2.125390 2.271327 3.372964 3.376148 2.234200 2.303410 0.000000 3.106965 3.874758 2.150570 1.093356 2.163892 2.757721 2.382818 3.783924 0.000000 3.366380 3.440307 2.189581 1.091447 2.213910 3.356260 2.937526 4.281750 1.755571 0.000000 2.348376 2.108666 1.097133 2.202921 3.189512 3.395212 1.732692 2.902971 2.953464 2.374699 0.000000 4.758633 4.818596 4.690563 3.408767 2.467378 3.797731 5.575067 5.794176 3.834920 3.325801 5.138304 0.000000 4.249723 3.883075 4.110437 3.133142 2.410851 3.754184 5.140410 5.335622 3.930180 2.850376 4.270236 1.534633 0.000000 5.621914 5.689127 5.305498 3.890833 3.287258 4.694815 6.132095 6.656663 4.155535 3.587597 5.696477 1.091459 2.192847 0.000000 5.301176 5.341552 5.508891 4.336712 3.147947 4.224667 6.403159 6.296900 4.763703 4.362099 5.987015 1.094480 2.162794 1.752929 0.000000 2.847410 2.530488 3.122560 2.559794 1.542736 2.472798 4.160078 3.911136 3.483927 2.761033 3.424262 2.381020 1.527857 3.329609 2.853328 0.000000 5.022529 4.438307 5.013116 4.177231 3.397731 4.600421 6.078574 6.088315 5.015316 3.841111 5.046513 2.197521 1.092914 2.727091 2.391460 2.204190 0.000000 4.481013 4.055264 3.932857 2.925103 2.776409 4.211577 4.927509 5.557523 3.711629 2.281781 3.914414 2.177124 1.094306 2.411560 3.038102 2.177085 1.758968 0.000000 2.575283 1.509432 2.876732 3.051544 2.627118 3.037883 3.920493 3.503707 4.118296 3.186299 2.764969 3.867336 2.661492 4.720993 4.335834 1.556591 3.021553 2.919183 0.000000 3.856689 4.356862 3.865844 2.579689 1.553102 2.661469 4.568452 4.782304 2.733920 2.947954 4.593593 1.555479 2.482841 2.212304 2.178667 2.432367 3.415922 2.968977 3.888947 0.000000 3.549541 2.422754 4.280346 4.542108 3.821176 3.948920 5.248550 4.267477 5.574622 4.715712 4.152397 4.684421 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-0.6859 -2.9489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -586.3045609 4.611E-9 8.857E-6 7.053559,-0.6307451,-6.4228139,-1.4637811,-1.5993493,0.719783 C01 [X(C15H25)] 1.9539702 -0.6976419 -0.2054962 -0.000005127 0.000010464 -0.000043606 -0.000008597 -0.000032390 0.000024911 0.000009593 0.000041530 0.000016466 -0.000003885 -0.000004956 0.000000716 -0.000017560 0.000003405 -0.000004984 0.000005281 -0.000006795 0.000008066 0.000001267 -0.000004588 -0.000009015 -0.000001102 0.000002005 -0.000002614 0.000002170 -0.000001668 0.000002434 -0.000001870 0.000001123 -0.000002598 -0.000005314 -0.000013961 0.000000856 -0.000006890 -0.000000909 0.000002366 0.000007310 -0.000006785 0.000010715 0.000001534 -0.000003196 0.000001451 0.000002535 0.000002577 -0.000000668 -0.000002251 -0.000004582 -0.000004940 0.000000451 -0.000000134 -0.000001070 0.000002254 -0.000000396 0.000001614 0.000005225 0.000015956 0.000022798 0.000018000 -0.000001294 -0.000000055 -0.000002126 -0.000002359 -0.000006234 0.000001214 -0.000000964 0.000003369 0.000000995 -0.000001223 0.000001372 0.000000454 0.000002121 0.000002078 -0.000010260 0.000002116 -0.000017239 0.000002270 -0.000003420 0.000003844 0.000002173 -0.000003999 0.000005452 0.000001327 -0.000000920 0.000002722 0.000000887 0.000001110 0.000002050 0.000000768 0.000003078 -0.000001722 -0.000002378 0.000002767 -0.000001222 0.000004946 -0.000010470 -0.000015254 0.000003577 0.000007741 0.000001562 0.000000198 -0.000000098 -0.000004402 -0.000000272 0.000004767 -0.000000100 -0.000003365 0.000003492 -0.000004496 -0.000000634 0.000000491 -0.000000356 -0.000000376 0.000002005 0.000004565 -0.000000632 0.000000544 0.000001153 -0.000001789 -0.000002183 0.000000017 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;16;19;20;21;25;32;36;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;31;33;34;35;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0676,-1.4073,-.9161;1.8346,-.3129,-.4029;.9593,-1.8909,.6524;-.4533,-1.4636,1.0597;-.9724,-.5431,-.0642;-.3909,-1.2214,-1.302;1.1481,-2.9651,.585;1.644,-2.1227,-1.5006;-1.0894,-2.3511,1.1185;-.4741,-.993,2.0444;1.733,-1.5151,1.3335;-2.6399,1.1567,.5883;-1.2376,1.5913,1.0292;-3.3707,1.221,1.3963;-2.9913,1.8211,-.2078;-.3588,.8713,.0083;-1.115,2.6773,1.0231;-1.0267,1.2474,2.0468;1.1883,.9329,.1518;-2.5039,-.2871,.0314;1.7277,2.0847,-.7444;1.1895,2.9933,-.4656;2.7934,2.2648,-.5937;1.5422,1.9033,-1.8061;1.6525,1.2128,1.5958;1.2616,2.1827,1.9059;1.2868,.4684,2.3052;2.7392,1.2635,1.6782;-.5927,1.3267,-.9642;-.4934,-.6321,-2.2159;-.8284,-2.2062,-1.4895;3.3145,-.4247,-.4742;3.5968,-.0003,-1.4476;3.8439,.134,.2949;3.6466,-1.4637,-.4848;-3.2651,-.4701,-1.278;-3.21,-1.4963,-1.6507;-4.3223,-.2357,-1.1324;-2.8913,.1988,-2.0596;-2.919,-.9935,.7582; 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;32;36;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;31;33;34;35;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0676,-1.4073,-.9161;1.8346,-.3129,-.4029;.9593,-1.8909,.6524;-.4533,-1.4636,1.0597;-.9724,-.5431,-.0642;-.3909,-1.2214,-1.302;1.1481,-2.9651,.585;1.644,-2.1227,-1.5006;-1.0894,-2.3511,1.1185;-.4741,-.993,2.0444;1.733,-1.5151,1.3335;-2.6399,1.1567,.5883;-1.2376,1.5913,1.0292;-3.3707,1.221,1.3963;-2.9913,1.8211,-.2078;-.3588,.8713,.0083;-1.115,2.6773,1.0231;-1.0267,1.2474,2.0468;1.1883,.9329,.1518;-2.5039,-.2871,.0314;1.7277,2.0847,-.7444;1.1895,2.9933,-.4656;2.7934,2.2648,-.5937;1.5422,1.9033,-1.8061;1.6525,1.2128,1.5958;1.2616,2.1827,1.9059;1.2868,.4684,2.3052;2.7392,1.2635,1.6782;-.5927,1.3267,-.9642;-.4934,-.6321,-2.2159;-.8284,-2.2062,-1.4895;3.3145,-.4247,-.4742;3.5968,-.0003,-1.4476;3.8439,.134,.2949;3.6466,-1.4637,-.4848;-3.2651,-.4701,-1.278;-3.21,-1.4963,-1.6507;-4.3223,-.2357,-1.1324;-2.8913,.1988,-2.0596;-2.919,-.9935,.7582; 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 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 32 4 7 11 5 9 10 6 16 20 30 31 13 14 15 20 16 17 18 19 29 21 25 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.4316 1.645 1.5201 1.0888 1.5091 1.4858 1.5309 1.0928 1.0971 1.5427 1.0935 1.0916 1.5265 1.5435 1.5557 1.0923 1.0938 1.5329 1.0913 1.0949 1.5534 1.5274 1.0929 1.0947 1.5549 1.0991 1.5559 1.5424 1.5256 1.0952 1.0922 1.0913 1.0929 1.0907 1.0914 1.091 1.0988 1.0881 1.0908 1.0932 1.0926 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 2 16 16 21 5 5 5 12 12 36 19 19 19 22 22 23 19 19 19 26 26 27 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 32 32 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 30 31 30 31 31 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 25 21 25 25 12 36 40 36 40 40 22 23 24 23 24 24 26 27 28 27 28 28 33 34 35 34 35 35 37 38 39 38 39 39 85.3074 120.7675 114.2712 102.4046 110.7082 116.8728 122.2335 117.3157 120.4223 103.4384 102.6353 116.4104 116.7568 112.9545 104.6608 106.449 108.9357 112.1985 109.1288 113.1779 106.8819 101.3881 112.2571 112.6221 107.0877 119.8681 103.7468 102.3585 111.6226 108.4906 113.7659 112.7493 107.7399 112.5202 109.3075 106.6491 106.7183 112.2596 109.3562 101.5668 112.5083 110.7658 113.5881 111.2444 107.1977 103.5713 115.8604 104.6826 119.4824 105.878 106.0829 111.0706 104.5292 111.4077 108.7317 113.142 107.4943 105.1442 114.7533 107.9264 112.0547 109.1704 107.6357 107.334 112.4103 112.2025 107.978 107.598 109.1048 108.6409 112.5757 112.2674 107.5561 107.1075 108.446 105.6247 114.3341 112.051 107.6237 106.3247 110.3536 112.3407 110.043 111.6635 107.1953 108.2352 107.1261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 32 32 32 1 1 1 19 19 19 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 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 2 2 2 16 16 16 21 21 21 5 5 5 12 12 12 40 40 40 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 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 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 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 32 32 32 32 32 32 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 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 19 32 19 32 19 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 25 16 21 25 33 34 35 33 34 35 5 9 10 5 9 10 5 9 10 6 16 20 6 16 20 6 16 20 1 30 31 1 30 31 1 30 31 13 19 29 13 19 29 13 19 29 12 36 40 12 36 40 12 36 40 16 17 18 16 17 18 16 17 18 5 36 40 5 36 40 5 36 40 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 37 38 39 37 38 39 37 38 39 -83.7066 98.2293 17.9457 -160.1184 165.6724 -12.3918 102.1883 -135.946 -22.3093 -18.3086 103.5572 -142.8061 -143.6135 -21.7477 91.8889 -50.3373 71.7114 -169.7235 41.5802 163.6288 -77.806 162.7346 -75.2168 43.3484 -3.0709 -120.1594 124.0452 174.9344 57.8459 -57.9495 89.4508 -152.4168 -25.9016 -88.6502 29.4822 155.9974 -11.6059 105.9437 -135.9189 -123.4662 -5.9166 112.2208 115.11 -127.3404 -9.2031 37.3797 -76.5928 166.7465 -80.0419 165.9856 49.325 161.0858 47.1134 -69.5473 -49.4128 -169.9879 66.9425 68.3706 -52.2045 -175.2741 -174.0341 65.3908 -57.6787 -83.5588 49.2571 165.6968 166.0144 -61.1696 55.27 38.3112 171.1271 -72.4333 104.4502 -131.9665 -11.9799 -136.4725 -12.8893 107.0973 -17.1762 106.4071 -133.6063 156.6852 -81.5156 38.4455 -84.9403 36.8589 156.8201 33.1802 154.9794 -85.0595 -9.883 -135.1701 105.6913 -133.5497 101.1632 -17.9754 108.2054 -17.0816 -136.2202 -44.0835 -174.771 65.7782 -165.1307 64.1817 -55.269 73.8116 -56.876 -176.3268 25.117 139.607 -101.0438 150.119 -95.391 23.9583 -90.5344 23.9556 143.3049 172.8385 -68.5766 54.8384 54.1499 172.7349 -63.8502 -68.6699 49.9151 173.33 172.8924 -68.0947 54.6245 -61.1267 57.8862 -179.3946 58.9321 177.945 -59.3357 62.776 -177.8734 -59.0447 -177.4095 -58.0589 60.7698 -57.3716 61.979 -179.1923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00195 0.00239 0.00297 0.00359 0.00425 0.00604 0.00700 0.01004 0.01331 0.01609 0.01759 0.02006 0.02149 0.03131 0.03348 0.03518 0.03584 0.03764 0.03961 0.04028 0.04043 0.04104 0.04192 0.04216 0.04376 0.04458 0.04490 0.04519 0.04657 0.04683 0.04755 0.04807 0.04862 0.04987 0.05060 0.05232 0.05486 0.05537 0.05731 0.05854 0.05975 0.06170 0.06279 0.06481 0.06681 0.06776 0.07203 0.07887 0.08462 0.09010 0.09376 0.09930 0.11426 0.11756 0.11920 0.12053 0.12353 0.12401 0.13409 0.13808 0.14076 0.14545 0.14826 0.14937 0.15345 0.15714 0.16012 0.16395 0.17537 0.18752 0.19261 0.20163 0.21942 0.22192 0.22989 0.23550 0.24428 0.25437 0.26010 0.26997 0.27505 0.28079 0.28534 0.29265 0.30652 0.31588 0.32874 0.33562 0.33765 0.33829 0.33938 0.33986 0.34129 0.34311 0.34361 0.34474 0.34647 0.34763 0.34794 0.34818 0.35031 0.35062 0.35090 0.35120 0.35177 0.35205 0.35295 0.35409 0.35521 0.35642 0.35696 0.36685 0.39371 Angle between quadratic step and forces= 63.49 degrees. 1 2 0.00067517 0.00000045 0.00000038 0.00000008 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 2.70540 3.10857 2.87253 2.05753 2.85181 2.80768 2.89306 2.06510 2.07326 2.91530 2.06637 2.06285 2.88469 2.91681 2.93979 2.06406 2.06701 2.89667 2.06230 2.06908 2.93552 2.88635 2.06531 2.06862 2.93839 2.07695 2.94014 2.91476 2.88304 2.06968 2.06402 2.06218 2.06534 2.06111 2.06240 2.06167 2.07646 2.05620 2.06128 2.06579 2.06462 2.06852 1.48890 2.10779 1.99441 1.78730 1.93222 2.03981 2.13338 2.04754 2.10177 1.80534 1.79132 2.03175 2.03779 1.97143 1.82668 1.85789 1.90129 1.95823 1.90466 1.97533 1.86544 1.76956 1.95926 1.96563 1.86903 2.09209 1.81072 1.78649 1.94818 1.89352 1.98559 1.96785 1.88042 1.96385 1.90778 1.86138 1.86259 1.95930 1.90863 1.77268 1.96364 1.93323 1.98249 1.94158 1.87095 1.80766 2.02214 1.82706 2.08536 1.84792 1.85150 1.93855 1.82438 1.94443 1.89773 1.97470 1.87613 1.83511 2.00282 1.88367 1.95572 1.90538 1.87860 1.87333 1.96193 1.95830 1.88457 1.87794 1.90424 1.89614 1.96482 1.95944 1.87721 1.86938 1.89274 1.84350 1.99551 1.95566 1.87839 1.85572 1.92603 1.96072 1.92061 1.94890 1.87091 1.88906 1.86970 -1.46096 1.71442 0.31321 -2.79459 2.89153 -0.21628 1.78352 -2.37270 -0.38937 -0.31954 1.80741 -2.49244 -2.50653 -0.37957 1.60376 -0.87855 1.25160 -2.96223 0.72571 2.85586 -1.35797 2.84025 -1.31278 0.75657 -0.05360 -2.09718 2.16500 3.05318 1.00960 -1.01141 1.56121 -2.66017 -0.45207 -1.54724 0.51456 2.72267 -0.20256 1.84907 -2.37223 -2.15489 -0.10326 1.95862 2.00905 -2.22251 -0.16062 0.65240 -1.33680 2.91028 -1.39699 2.89700 0.86088 2.81148 0.82228 -1.21383 -0.86242 -2.96685 1.16837 1.19329 -0.91114 -3.05911 -3.03747 1.14129 -1.00668 -1.45838 0.85970 2.89195 2.89750 -1.06761 0.96464 0.66866 2.98673 -1.26420 1.82300 -2.30325 -0.20909 -2.38190 -0.22496 1.86920 -0.29978 1.85715 -2.33187 2.73467 -1.42272 0.67100 -1.48249 0.64331 2.73703 0.57910 2.70490 -1.48457 -0.17249 -2.35916 1.84466 -2.33088 1.76563 -0.31373 1.88854 -0.29813 -2.37749 -0.76940 -3.05033 1.14805 -2.88207 1.12018 -0.96463 1.28825 -0.99267 -3.07748 0.43837 2.43660 -1.76355 2.62007 -1.66489 0.41815 -1.58012 0.41810 2.50114 3.01660 -1.19689 0.95711 0.94509 3.01479 -1.11440 -1.19852 0.87118 3.02518 3.01754 -1.18848 0.95338 -1.06686 1.01030 -3.13103 1.02856 3.10573 -1.03560 1.09565 -3.10448 -1.03052 -3.09638 -1.01332 1.06063 -1.00132 1.08174 -3.12750 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00030 0.00076 -0.00016 -0.00003 0.00030 0.00022 -0.00009 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00006 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00007 -0.00018 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00006 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00145 0.00043 0.00026 -0.00003 -0.00005 0.00015 0.00002 0.00003 -0.00007 -0.00007 -0.00051 0.00050 0.00025 0.00002 -0.00019 -0.00003 -0.00001 -0.00003 0.00011 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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;32;36;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;31;33;34;35;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0081,-1.6664,-.4447;1.8105,-.4878,-.3161;.9328,-1.631,1.1982;-.4594,-1.0589,1.4783;-.9903,-.523,.1326;-.4563,-1.5707,-.8408;1.0982,-2.677,1.4677;1.5539,-2.5444,-.7862;-1.1112,-1.8654,1.8251;-.4439,-.303,2.2657;1.7321,-1.0822,1.7116;-2.6051,1.3409,.251;-1.183,1.853,.5057;-3.3123,1.6752,1.0121;-2.9647,1.7318,-.7064;-.3468,.8255,-.2545;-1.0388,2.8786,.1566;-.9514,1.8396,1.5755;1.2046,.8863,-.1679;-2.5132,-.2078,.173;1.7423,1.684,-1.3907;1.2302,2.6486,-1.4008;2.8151,1.8728,-1.3251;1.5244,1.1843,-2.338;1.7134,1.5917,1.1059;1.3506,2.6202,1.1034;1.3523,1.1174,2.0201;2.8027,1.6357,1.147;-.5979,.9594,-1.3161;-.5719,-1.2949,-1.8913;-.9184,-2.5522,-.7011;3.2854,-.6571,-.3775;3.5495,-.567,-1.4403;3.8466,.0997,.1668;3.5962,-1.6557,-.0679;-3.3133,-.7709,-.9977;-3.2889,-1.8633,-1.0304;-4.3612,-.4737,-.9124;-2.9475,-.3912,-1.9569;-2.9225,-.6393,1.0927; 0.9921870 0.5556902 0.4613884 1 -586.304560875 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=1908187534. 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= 1.00D+02 2.54D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 6.64D+00 2.53D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.26D-02 2.18D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.01D-04 6.08D-04. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.26D-07 2.29D-05. 78 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.15D-10 7.42D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.07D-13 2.83D-08. 1 vectors produced by pass 7 Test12= 1.67D-14 1.00D-09 XBig12= 9.56D-17 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 682 with 123 vectors. Isotropic polarizability for W= 0.000000 144.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5096.700S 2026-01-10T16:59:00.000 -10.51242 -10.44338 -10.44221 -10.43401 -10.41695 -10.39288 -10.39262 -10.39000 -10.38882 -10.38522 -10.38436 -10.36528 -10.36118 -10.34913 -10.33870 -1.09053 -1.00660 -0.99562 -0.93796 -0.90442 -0.89084 -0.87665 -0.85674 -0.83381 -0.79820 -0.76876 -0.76203 -0.71930 -0.70146 -0.67982 -0.65863 -0.64265 -0.63615 -0.61931 -0.60341 -0.60000 -0.58322 -0.57967 -0.56692 -0.56594 -0.56043 -0.54250 -0.54090 -0.53018 -0.52368 -0.52261 -0.52074 -0.50767 -0.50561 -0.50250 -0.48163 -0.46435 -0.45650 -0.45166 -0.44241 -0.43674 -0.43404 -0.23010 -0.06685 -0.05318 -0.03408 -0.03314 -0.02209 -0.01958 -0.00840 0.00503 0.00753 0.01529 0.01992 0.02426 0.02811 0.03784 0.04093 0.04466 0.05274 0.05482 0.05686 0.06994 0.07142 0.08109 0.08438 0.08660 0.09668 0.10013 0.10718 0.11216 0.11477 0.12070 0.12913 0.14113 0.14277 0.14943 0.15719 0.16339 0.18548 0.19241 0.19523 0.21972 0.22620 0.25116 0.34758 0.35927 0.37210 0.37483 0.38841 0.40394 0.41174 0.43171 0.43551 0.44498 0.46978 0.47704 0.48009 0.48220 0.49774 0.50633 0.51954 0.52525 0.53730 0.54221 0.55897 0.56302 0.57131 0.57685 0.58461 0.60448 0.60644 0.62430 0.64572 0.66094 0.66816 0.67275 0.68280 0.69069 0.70480 0.71117 0.71923 0.72038 0.72290 0.73025 0.73437 0.74537 0.75637 0.75984 0.77097 0.77654 0.78056 0.78435 0.79671 0.79849 0.80625 0.81020 0.81334 0.82161 0.82492 0.82861 0.83741 0.84968 0.85551 0.86517 0.87641 0.88484 0.89986 0.90564 0.90844 0.92764 0.94114 0.94875 1.02013 1.04387 1.07327 1.08359 1.13692 1.14914 1.16820 1.18985 1.19853 1.24801 1.27699 1.29758 1.34666 1.35161 1.37691 1.39906 1.41655 1.43116 1.44586 1.47962 1.49894 1.50345 1.51254 1.54551 1.56358 1.57759 1.58703 1.59895 1.62732 1.63376 1.65925 1.67239 1.67960 1.68260 1.69546 1.70201 1.71946 1.72558 1.74060 1.74480 1.75335 1.76253 1.78182 1.79517 1.80790 1.82633 1.82809 1.85974 1.86928 1.87790 1.88067 1.89750 1.90234 1.91313 1.92487 1.93181 1.93823 1.95237 1.96627 1.96969 1.97735 1.98396 1.99151 1.99632 2.00172 2.00908 2.01117 2.02561 2.03728 2.04666 2.05418 2.05826 2.06831 2.09693 2.10678 2.11704 2.12860 2.13776 2.15710 2.15967 2.18687 2.20977 2.21760 2.21845 2.24267 2.25479 2.26582 2.28159 2.29109 2.30735 2.31406 2.32337 2.33838 2.34413 2.35689 2.36885 2.37361 2.38258 2.40351 2.41179 2.42261 2.43211 2.46506 2.47282 2.47814 2.50449 2.51173 2.53249 2.54594 2.55498 2.56591 2.58400 2.58971 2.60466 2.61442 2.62967 2.63514 2.64659 2.65764 2.66507 2.67818 2.69582 2.69934 2.71517 2.71941 2.73036 2.73774 2.75002 2.75878 2.76500 2.78226 2.79091 2.79820 2.81852 2.82705 2.83471 2.85275 2.88923 2.91362 2.95164 2.96440 3.00391 3.07345 3.09676 3.11767 3.13094 3.14692 3.17196 3.19748 3.22451 3.24340 3.26826 3.29794 3.30039 3.30616 3.31373 3.31855 3.32633 3.34099 3.36632 3.37885 3.39088 3.40932 3.41810 3.43465 3.45887 3.46149 4.12371 4.25380 4.30410 4.33814 4.38609 4.40583 4.44057 4.49922 4.52261 4.59264 4.61889 4.70200 4.73614 4.82953 4.86438 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 H C H H H C H H H H -0.207054 0.192511 -0.320383 -0.233403 -0.045934 -0.214377 0.226519 0.196555 0.181375 0.165357 0.203574 -0.264399 -0.260049 0.160133 0.152555 -0.101014 0.153519 0.139200 -0.083678 -0.117518 -0.401462 0.189772 0.164609 0.162262 -0.388243 0.185370 0.153568 0.153203 0.150020 0.174063 0.172969 -0.440909 0.225475 0.197712 0.197439 -0.403650 0.140031 0.164957 0.132844 0.146480 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 16 19 20 21 25 32 36 C C C C C C C C C C C C C C C -0.010499 0.192511 0.109710 0.113328 -0.045934 0.132656 0.048289 0.032669 0.049006 -0.083678 0.028962 0.115182 0.103898 0.179718 0.034182 1.00000 162.062 2.110 145.545 -2.918 -2.774 126.772 206.706 5.849 211.575 -6.682 -8.295 202.003 -11.6841 -6.6555 -0.0002 0.0005 0.0006 6.4419 36.4087 88.7197 144.3524 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 36.3997 88.7179 144.3509 183.7622 186.3203 213.7981 232.5531 241.6869 262.8820 280.6885 284.2172 299.2778 305.1300 309.3725 341.4816 363.8910 407.7284 423.2256 445.9570 469.3325 496.5125 548.9730 567.9550 606.3365 613.8160 654.8469 709.3621 729.6736 768.6961 808.5296 847.0863 873.4624 890.2570 917.0464 927.8869 944.4734 957.3771 974.5088 983.5911 994.4089 1010.7243 1016.0271 1019.4902 1033.8323 1052.9992 1060.7245 1086.0238 1090.7704 1100.1590 1127.1120 1130.3621 1152.8262 1183.8447 1202.1646 1208.9732 1221.3628 1222.5362 1243.2101 1251.0820 1263.0433 1284.6495 1296.1378 1310.7601 1323.2284 1338.1269 1353.5176 1362.1404 1367.4781 1370.4975 1387.8519 1399.8169 1406.0650 1411.6050 1431.8185 1441.2473 1458.1708 1473.1457 1493.9341 1496.9956 1499.2317 1500.8124 1503.1058 1508.9449 1511.9789 1516.9348 1519.9284 1523.0345 1528.6085 1530.4600 3038.7983 3062.8674 3066.7841 3079.4814 3079.6812 3080.3111 3086.2623 3088.2020 3095.8334 3099.9542 3104.0225 3139.5044 3141.3588 3146.8142 3155.0928 3157.3101 3159.1990 3159.8106 3161.7491 3169.0170 3176.6922 3180.6624 3182.8126 3186.6264 3216.2049 2.6667 2.7103 2.2881 1.9156 1.4291 2.1004 1.7838 1.7769 1.9608 1.3704 1.4220 1.9142 2.2151 1.1615 2.5943 2.6484 2.3290 3.1492 3.0515 2.9135 2.6975 2.6349 2.6041 2.5999 3.1109 2.6306 3.6182 3.5347 1.6238 2.4996 1.6985 2.6041 2.2019 1.7957 2.0152 1.8698 1.4745 1.4444 1.5450 2.2973 1.7180 2.1974 1.4402 1.4988 1.6134 1.6662 1.7687 1.7648 1.7460 1.6017 2.0243 2.5309 2.1215 1.9120 2.1210 1.6441 1.5287 1.4884 1.5336 2.0129 1.4675 1.4391 1.5697 1.2934 1.3355 1.9195 1.8432 1.4399 1.4115 1.4851 1.2350 1.2503 1.3617 1.2553 1.2102 1.1084 1.1274 1.1246 1.2499 1.1108 1.1060 1.1540 1.2509 1.0632 1.0713 1.0615 1.2214 1.1154 1.1220 1.0836 1.0489 1.0390 1.0513 1.0671 1.0667 1.0668 1.0627 1.0373 1.0623 1.0637 1.0955 1.1019 1.1021 1.0859 1.1020 1.1031 1.1029 1.1037 1.1032 1.0901 1.1039 1.1035 1.1021 1.1044 0.0021 0.0126 0.0281 0.0381 0.0292 0.0566 0.0568 0.0612 0.0798 0.0636 0.0677 0.1010 0.1215 0.0655 0.1782 0.2066 0.2281 0.3323 0.3576 0.3781 0.3918 0.4679 0.4949 0.5632 0.6906 0.6646 1.0727 1.1088 0.5653 0.9627 0.7181 1.1706 1.0282 0.8897 1.0223 0.9827 0.7963 0.8082 0.8807 1.3385 1.0340 1.3365 0.8819 0.9438 1.0540 1.1046 1.2291 1.2371 1.2451 1.1989 1.5239 1.9817 1.7518 1.6280 1.8265 1.4450 1.3462 1.3553 1.4143 1.8919 1.4269 1.4245 1.5889 1.3343 1.4089 2.0719 2.0149 1.5865 1.5621 1.6853 1.4258 1.4564 1.5987 1.5163 1.4811 1.3885 1.4416 1.4788 1.6504 1.4710 1.4677 1.5362 1.6781 1.4320 1.4524 1.4448 1.6693 1.5356 1.5485 5.8956 5.7977 5.7573 5.8739 5.9629 5.9634 5.9868 5.9716 5.8573 6.0145 6.0382 6.3620 6.4063 6.4302 6.3687 6.4726 6.4869 6.4881 6.5007 6.5276 6.4814 6.5799 6.5864 6.5936 6.7306 0.0678 5.0835 10.4804 5.9844 0.5319 1.6909 0.3646 3.6827 0.9870 0.5715 0.1557 0.2647 0.0977 0.2039 1.3933 1.6476 0.8342 0.2666 1.2306 0.3086 2.2649 3.1922 11.1492 22.3832 41.2029 18.7084 0.5015 6.7934 5.0951 0.0279 1.6983 2.0793 9.0918 14.9904 1.8121 7.7394 7.1003 5.4333 0.6462 3.1653 7.9257 3.6887 6.2748 7.6741 1.6842 2.7206 12.1532 6.9504 10.5639 0.5584 3.1946 3.2554 16.2570 7.0520 0.3349 3.7295 3.8583 1.2679 1.0058 0.6990 0.7073 3.9293 1.9688 1.3634 0.3737 10.5273 0.2274 0.3582 1.5712 1.6177 42.1366 5.3764 4.1261 6.6914 15.2422 7.6893 9.4680 5.8497 17.9285 2.2951 6.8649 0.2591 15.2198 9.0561 8.5627 30.1077 6.1873 17.0621 12.4915 9.1809 15.3172 12.0315 6.9467 0.4739 13.5612 8.8598 22.0432 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