Gaussian 16 GINC-EXP-1-40 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:1.1773,-1.4807,.0072;1.9023,-.111,-.1495;.6496,-1.7008,1.4412;-.7739,-1.0877,1.4476;-1.0047,-.5952,-.0006;-.1231,-1.5445,-.8062;.602,-2.7724,1.6441;1.8945,-2.2521,-.2851;-1.5222,-1.8452,1.6936;-.8886,-.2916,2.1881;1.2955,-1.2788,2.2128;-2.8175,.9431,.3903;-1.5194,1.7901,.4372;-3.1512,.7257,1.4068;-3.6295,1.4818,-.101;-.4465,.844,-.1349;-1.6043,2.7087,-.1462;-1.2752,2.0833,1.4613;.972,1.0249,.1028;-2.4809,-.3719,-.3541;1.4854,2.336,.5131;1.7037,2.2363,1.5897;2.4419,2.5812,.049;.7655,3.143,.3963;3.1683,-.0444,.7259;2.9417,-.0209,1.7928;3.7647,-.9385,.5336;3.7933,.8181,.4896;-.3975,1.0426,-1.2375;-.0221,-1.2732,-1.8593;-.523,-2.563,-.7725;2.3725,.0929,-1.6307;1.5519,.0664,-2.3466;2.9215,1.0276,-1.7576;3.0526,-.7314,-1.8579;-2.7429,-.2666,-1.8544;-2.4849,-1.1893,-2.3785;-3.8006,-.0677,-2.0393;-2.1855,.5526,-2.325;-3.0819,-1.1959,.0428; g16 Output=CL_P02_sesqui_IRCF2.log nprocshared=16 mem=32GB # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 1/8=5,9=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 25 32 4 7 11 5 9 10 6 16 20 30 31 13 14 15 20 16 17 18 19 29 21 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.5576 1.5438 1.5351 1.0931 1.4898 1.5406 1.5673 1.5499 1.0917 1.0912 1.547 1.0928 1.0933 1.5256 1.5495 1.5343 1.0921 1.0947 1.5507 1.0917 1.0913 1.5481 1.5406 1.0916 1.0929 1.4496 1.1214 1.4666 1.5267 1.0943 1.103 1.0911 1.0877 1.0909 1.0919 1.0911 1.0893 1.0914 1.0925 1.0921 1.092 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 3 3 6 1 1 1 19 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 5 5 5 12 12 36 19 19 19 22 22 23 2 2 2 26 26 27 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 25 32 25 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 21 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 39 112.2067 112.1836 106.7523 101.3441 111.8373 112.6291 111.2657 111.3073 110.4336 112.5767 104.3689 106.5546 105.1476 109.1168 113.5382 110.3322 112.8168 105.9068 105.0216 110.8347 112.7782 109.2213 112.7409 106.2832 102.1193 108.8485 113.928 108.9054 121.6642 101.0415 100.5954 114.9767 109.382 114.0796 110.5859 107.1271 109.6676 111.5234 107.2481 106.8586 110.1802 111.3802 103.6704 112.2344 111.2193 111.8682 110.9217 107.0064 106.6958 117.0185 105.3964 122.9527 106.6632 95.5266 119.2194 120.6903 119.999 102.827 113.674 109.5895 112.1279 110.2316 108.3037 105.1624 112.8804 113.6758 105.1881 107.6264 111.5787 112.7041 108.2602 112.4434 107.6626 108.2879 107.2363 113.0812 111.8528 106.5665 108.8618 108.2954 107.984 111.8879 110.1939 112.7001 107.545 107.763 106.4701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 25 25 32 32 1 1 1 19 19 19 32 32 32 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 13 13 29 29 2 2 2 16 16 16 5 5 5 12 12 12 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 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 21 21 21 21 21 21 36 36 36 36 36 36 36 36 36 19 25 32 19 25 32 19 25 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 16 21 16 21 26 27 28 26 27 28 26 27 28 33 34 35 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 2 21 2 21 22 23 24 22 23 24 37 38 39 37 38 39 37 38 39 -62.4453 63.9959 -177.8607 50.8771 177.3182 -64.5383 174.7034 -58.8554 59.288 88.8051 -152.8478 -34.9834 -31.0529 87.2942 -154.8414 -151.2623 -32.9152 84.9492 -71.125 51.9026 172.451 48.7493 171.7769 -67.6747 168.3965 -68.5759 51.9725 -26.8232 156.6526 -152.5627 30.913 92.2831 -84.2411 -68.4005 50.5717 168.8584 57.3165 176.2887 -65.4246 171.1433 -69.8844 48.4022 59.0955 -177.57 -59.7716 -60.5735 62.761 -179.4406 -179.8882 -56.5537 61.2447 2.0226 119.8518 -121.1239 -115.5027 2.3266 121.3508 126.2687 -115.9021 3.1222 28.0385 -87.0156 161.0913 -90.8797 154.0662 42.1731 151.209 36.1548 -75.7383 -47.6205 -171.2704 67.9048 67.392 -56.2579 -177.0827 -175.9238 60.4263 -60.3985 -81.0525 61.1709 165.7996 168.374 -49.4026 55.2262 39.1638 -178.6128 -73.984 74.5585 -163.9992 -42.6665 -162.5175 -41.0751 80.2576 -41.9734 79.469 -159.1983 112.9507 -126.1484 -6.3022 -128.8837 -7.9828 111.8634 -6.6903 114.2107 -125.9432 30.9346 -91.5544 147.7031 -88.3776 149.1334 28.3908 153.2173 30.7283 -90.0143 -20.0704 -159.502 92.2079 -141.2179 79.3505 -28.9396 99.3864 -40.0452 -148.3353 27.4026 -156.0487 163.0352 -20.416 -83.0086 93.5402 -78.8364 35.3044 163.6872 104.6664 -141.1928 -12.8101 62.7261 -177.6754 -58.9047 178.8273 -61.5742 57.1965 -59.3216 60.2769 179.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1144.4852200367 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) 0.00110 0.00163 0.00245 0.00281 0.00412 0.00435 0.00847 0.01048 0.01428 0.01542 0.02022 0.02165 0.02234 0.02835 0.03169 0.03838 0.03947 0.04085 0.04258 0.04471 0.04660 0.04723 0.04790 0.04871 0.05096 0.05107 0.05156 0.05185 0.05299 0.05333 0.05455 0.05567 0.05591 0.05646 0.05700 0.05905 0.06001 0.06473 0.06501 0.06767 0.06822 0.06876 0.07080 0.07140 0.07241 0.07407 0.07423 0.07672 0.08297 0.09446 0.09790 0.10078 0.10600 0.11943 0.12600 0.14799 0.15650 0.15920 0.15973 0.15990 0.15999 0.16000 0.16000 0.16001 0.16025 0.16138 0.16173 0.16345 0.16716 0.18140 0.18662 0.20682 0.23926 0.24826 0.25373 0.25698 0.25966 0.26369 0.26795 0.27104 0.27493 0.27892 0.28281 0.28679 0.28885 0.29742 0.31317 0.31798 0.33377 0.34050 0.34274 0.34316 0.34439 0.34457 0.34487 0.34502 0.34527 0.34576 0.34583 0.34597 0.34609 0.34614 0.34624 0.34635 0.34653 0.34662 0.34710 0.34733 0.34791 0.34881 0.35171 0.35230 0.36143 0.37167 -7.19416191e-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 2.94472 2.91219 2.89990 2.06601 2.80800 2.91127 2.96674 2.92887 2.06377 2.06179 2.92874 2.06493 2.06745 2.88324 2.93308 2.89895 2.06393 2.06878 2.92948 2.06355 2.06246 2.92414 2.91228 2.06298 2.06540 2.74675 2.11063 2.76749 2.88468 2.06832 2.08915 2.05714 2.06121 2.06120 2.06340 2.06186 2.05852 2.06312 2.06497 2.06441 2.06418 2.07299 1.95471 1.96399 1.86428 1.76202 1.95395 1.96685 1.95135 1.94186 1.92758 1.97165 1.80235 1.86181 1.82990 1.89785 1.98760 1.92300 1.97439 1.85095 1.83505 1.93561 1.96641 1.91429 1.96197 1.85185 1.78931 1.90207 1.98690 1.89228 2.12287 1.76423 1.75610 2.00890 1.90574 1.98828 1.93362 1.86983 1.91282 1.94812 1.87053 1.86535 1.92175 1.94571 1.81124 1.95850 1.93919 1.94896 1.94225 1.86549 1.86287 2.01972 1.83944 2.13410 1.86650 1.70598 2.08188 2.11772 2.08271 1.79419 1.98516 1.91152 1.95822 1.92306 1.89025 1.82054 1.99729 1.96753 1.86098 1.84579 1.95602 1.96926 1.88793 1.96332 1.87972 1.89035 1.86888 1.97059 1.95452 1.85581 1.90207 1.89344 1.88415 1.95194 1.92263 1.96717 1.87689 1.88124 1.85936 -1.11826 1.10434 -3.11469 0.85259 3.07519 -1.14384 3.01978 -1.04080 1.02336 1.49555 -2.73120 -0.67166 -0.59780 1.45864 -2.76501 -2.69415 -0.63771 1.42183 -1.21643 0.92880 3.03189 0.87027 3.01550 -1.16460 2.95739 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-0.00034 -0.00027 -0.00035 -0.00033 -0.00026 -0.00034 -0.00016 -0.00027 0.00013 -0.00018 -0.00029 0.00010 -0.00016 -0.00027 0.00013 -0.00003 -0.00034 0.00004 -0.00027 -0.00021 -0.00052 -0.00082 -0.00083 -0.00095 -0.00050 -0.00052 -0.00063 0.00009 0.00013 0.00016 0.00005 0.00008 0.00011 0.00012 0.00015 0.00018 2.94475 2.91219 2.89991 2.06600 2.80800 2.91123 2.96670 2.92885 2.06377 2.06178 2.92882 2.06491 2.06745 2.88326 2.93291 2.89895 2.06393 2.06877 2.92944 2.06354 2.06246 2.92420 2.91233 2.06297 2.06540 2.74684 2.11066 2.76747 2.88468 2.06831 2.08911 2.05713 2.06120 2.06121 2.06341 2.06188 2.05852 2.06312 2.06497 2.06441 2.06416 2.07297 1.95468 1.96398 1.86429 1.76204 1.95397 1.96683 1.95130 1.94184 1.92764 1.97168 1.80226 1.86188 1.82993 1.89785 1.98761 1.92298 1.97435 1.85097 1.83504 1.93561 1.96641 1.91433 1.96193 1.85186 1.78928 1.90195 1.98688 1.89235 2.12288 1.76430 1.75611 2.00888 1.90572 1.98825 1.93362 1.86987 1.91286 1.94809 1.87053 1.86535 1.92180 1.94564 1.81125 1.95850 1.93923 1.94900 1.94215 1.86551 1.86286 2.01981 1.83970 2.13408 1.86647 1.70571 2.08183 2.11778 2.08269 1.79420 1.98512 1.91149 1.95818 1.92310 1.89031 1.82064 1.99727 1.96748 1.86092 1.84586 1.95599 1.96932 1.88794 1.96333 1.87970 1.89034 1.86884 1.97061 1.95449 1.85581 1.90207 1.89344 1.88416 1.95194 1.92268 1.96711 1.87688 1.88122 1.85939 -1.11807 1.10451 -3.11440 0.85279 3.07537 -1.14354 3.01995 -1.04066 1.02362 1.49566 -2.73109 -0.67153 -0.59767 1.45876 -2.76487 -2.69402 -0.63759 1.42197 -1.21647 0.92873 3.03185 0.87021 3.01542 -1.16465 2.95736 -1.18062 0.92250 -0.47186 2.71537 -2.67827 0.50895 1.60052 -1.49544 -1.25632 0.82127 2.88179 0.95513 3.03271 -1.18994 2.92339 -1.28221 0.77831 0.97735 3.13217 -1.09695 -1.11137 1.04344 3.09751 3.08991 -1.03846 1.01561 0.10637 2.17423 -2.03605 -1.93288 0.13498 2.20788 2.28198 -1.93335 0.13956 0.43008 -1.57270 2.75611 -1.65204 2.62837 0.67399 2.57539 0.57260 -1.38177 -0.80552 -2.96503 1.20853 1.20424 -0.95527 -3.06489 -3.04893 1.07475 -1.03488 -1.42590 1.01407 2.87664 2.92238 -0.92083 0.94173 0.67185 3.11182 -1.30879 1.30217 -2.85971 -0.74210 -2.82724 -0.70594 1.41167 -0.73406 1.38725 -2.77833 1.94892 -2.22735 -0.13990 -2.27125 -0.16434 1.92311 -0.13633 1.97058 -2.22515 0.55364 -1.58589 2.58964 -1.52586 2.61779 0.51014 2.69009 0.55056 -1.55710 -0.33106 -2.71430 1.63125 -2.44437 1.45558 -0.48205 1.75577 -0.62747 -2.56510 0.52517 -2.66113 2.84688 -0.33942 -1.41713 1.67976 -1.65501 0.37164 2.63404 1.53224 -2.72430 -0.46190 1.09203 -3.10487 -1.03080 3.11935 -1.07756 0.99652 -1.03735 1.04893 3.12301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001578 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.521885e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 25 32 4 7 11 5 9 10 6 16 20 30 31 13 14 15 20 16 17 18 19 29 21 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.5583 1.5411 1.5346 1.0933 1.4859 1.5406 1.5699 1.5499 1.0921 1.0911 1.5498 1.0927 1.094 1.5257 1.5521 1.5341 1.0922 1.0947 1.5502 1.092 1.0914 1.5474 1.5411 1.0917 1.093 1.4535 1.1169 1.4645 1.5265 1.0945 1.1055 1.0886 1.0907 1.0907 1.0919 1.0911 1.0893 1.0918 1.0927 1.0924 1.0923 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 3 3 6 1 1 1 19 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 5 5 5 12 12 36 19 19 19 22 22 23 2 2 2 26 26 27 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 25 32 25 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 21 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 39 111.9965 112.5283 106.8154 100.9562 111.9529 112.6923 111.804 111.2606 110.442 112.9672 103.2671 106.6737 104.8455 108.7388 113.8812 110.1798 113.124 106.0517 105.1405 110.9023 112.6673 109.6808 112.4125 106.1032 102.5197 108.9807 113.8409 108.4197 121.6314 101.0829 100.6173 115.1015 109.1907 113.9198 110.7883 107.1332 109.5962 111.6192 107.1733 106.8765 110.1084 111.4809 103.7763 112.2139 111.1075 111.6672 111.2828 106.8848 106.7348 115.7212 105.3919 122.2749 106.9426 97.7455 119.2828 121.3363 119.3307 102.7996 113.7416 109.5221 112.1977 110.1831 108.3031 104.3091 114.4365 112.7311 106.6261 105.7557 112.0718 112.8305 108.1704 112.4897 107.7002 108.3091 107.0791 112.9065 111.9858 106.33 108.9806 108.4859 107.9536 111.8379 110.1587 112.7106 107.5377 107.787 106.5337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 25 25 32 32 1 1 1 19 19 19 32 32 32 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 13 13 29 29 2 2 2 16 16 16 5 5 5 12 12 12 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 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 21 21 21 21 21 21 36 36 36 36 36 36 36 36 19 25 32 19 25 32 19 25 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 16 21 16 21 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 5 9 10 5 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74.6092 -163.8453 -42.5165 -161.9863 -40.4408 80.888 -42.0646 79.4808 -159.1903 111.6468 -127.639 -8.0392 -130.152 -9.4378 110.162 -7.8245 112.8897 -127.5105 31.7355 -90.8545 148.3906 -87.4063 150.0038 29.2488 154.1492 31.5593 -89.1957 -18.9593 -155.5026 93.4568 -140.0415 83.4152 -27.6254 100.6071 -35.9361 -146.9767 30.0918 -152.4519 163.1117 -19.432 -81.1832 96.2731 -94.7778 21.3413 150.9741 87.8197 -156.0611 -26.4283 62.5634 -177.9034 -59.0694 178.7228 -61.744 57.09 -59.4426 60.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:1.1773,-1.4807,.0072;1.9023,-.111,-.1495;.6496,-1.7008,1.4412;-.7738,-1.0877,1.4476;-1.0047,-.5952,-.0006;-.1231,-1.5445,-.8062;.602,-2.7724,1.6441;1.8945,-2.2521,-.2851;-1.5222,-1.8452,1.6936;-.8886,-.2916,2.1881;1.2955,-1.2788,2.2128;-2.8175,.9431,.3903;-1.5194,1.7901,.4372;-3.1512,.7257,1.4068;-3.6295,1.4818,-.101;-.4465,.844,-.1349;-1.6043,2.7087,-.1463;-1.2752,2.0833,1.4613;.972,1.0249,.1028;-2.4809,-.3719,-.3541;1.4854,2.336,.5131;1.7037,2.2363,1.5897;2.4419,2.5812,.049;.7655,3.143,.3963;3.1683,-.0444,.7259;2.9417,-.0209,1.7928;3.7647,-.9385,.5336;3.7932,.8181,.4896;-.3975,1.0426,-1.2375;-.0221,-1.2732,-1.8593;-.523,-2.563,-.7726;2.3725,.0929,-1.6307;1.5519,.0664,-2.3466;2.9215,1.0276,-1.7576;3.0526,-.7314,-1.8579;-2.7429,-.2666,-1.8544;-2.4849,-1.1893,-2.3785;-3.8006,-.0677,-2.0393;-2.1855,.5526,-2.325;-3.0819,-1.1959,.0427; 0.000000 1.557619 0.000000 1.543846 2.574366 0.000000 2.456828 3.266000 1.549858 0.000000 2.354826 2.950867 2.457257 1.546996 0.000000 1.535122 2.566797 2.381685 2.389883 1.525571 0.000000 2.163158 3.462847 1.091717 2.183971 3.166554 2.835058 0.000000 1.093134 2.145382 2.198614 3.387896 3.351366 2.200655 2.379736 0.000000 3.203735 4.258150 2.191152 1.092824 2.168088 2.880396 2.318251 3.969169 0.000000 3.230764 3.645038 2.215726 1.093302 2.212719 3.334861 2.944829 4.207777 1.749164 0.000000 2.218028 2.704195 1.091174 2.214575 3.264616 3.346269 1.742266 2.746952 2.920594 2.396917 0.000000 4.688226 4.866153 4.484998 3.068958 2.409415 3.857393 5.202871 5.733073 3.339278 2.911569 5.017459 0.000000 4.260822 3.958132 4.230686 3.139810 2.479119 3.822959 5.174289 5.339988 3.846232 2.792303 4.527057 1.550667 0.000000 5.055960 5.353593 4.509455 2.990326 2.886689 4.384112 5.136106 6.098260 3.057006 2.600971 4.943786 1.091717 2.176221 0.000000 5.647400 5.756826 5.551420 4.141919 3.348662 4.685162 6.248962 6.670123 4.327842 3.987215 6.101680 1.091338 2.199394 1.753260 0.000000 2.839117 2.535580 3.187684 2.518494 1.549460 2.501994 4.164427 3.884364 3.425197 2.623206 3.612786 2.430510 1.540644 3.115529 3.246508 0.000000 5.031038 4.499711 5.200364 4.200338 3.361005 4.551827 6.173808 6.072092 4.912188 3.868253 5.465711 2.208415 1.091574 2.955917 2.368312 2.194975 0.000000 4.564048 4.184067 4.245499 3.210414 3.063409 4.430512 5.209124 5.647306 3.943056 2.513525 4.298429 2.196736 1.092864 2.316399 2.888857 2.184129 1.756048 0.000000 2.515760 1.489819 3.053656 3.052800 2.557862 2.937199 4.114897 3.426393 4.121756 3.089235 3.140679 3.801234 2.627605 4.334851 4.628616 1.449551 3.087780 2.831162 0.000000 3.839577 4.395802 3.845697 2.583129 1.534279 2.671850 4.388590 4.762795 2.698647 3.000793 4.655427 1.548107 2.494955 2.180495 2.195333 2.380219 3.209640 3.282879 3.752645 0.000000 3.862358 2.569230 4.225615 4.207061 3.880246 4.402948 5.306215 4.674965 5.284067 3.917354 3.998979 4.524350 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-4.5780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -586.3066927 6.953E-9 1.166E-5 5.205475,0.3160944,-5.5215694,1.9644921,0.4413252,1.0347384 C01 [X(C15H25)] 1.1373076 1.0350675 0.0375087 -0.000001973 -0.000013417 0.000008903 0.000028932 0.000004658 -0.000031752 0.000001736 0.000011617 -0.000001375 0.000003218 -0.000015272 0.000024835 -0.000002420 0.000037621 -0.000036225 0.000001250 -0.000007451 -0.000003729 -0.000001026 -0.000002289 -0.000002402 -0.000000572 0.000002305 -0.000002902 0.000005638 0.000001650 0.000002210 0.000000959 0.000003525 -0.000001363 -0.000004026 0.000000559 -0.000000336 0.000005962 0.000013640 0.000006003 -0.000018932 -0.000003331 0.000003043 -0.000001244 -0.000002746 -0.000001430 0.000000763 -0.000002051 0.000000036 -0.000042279 -0.000056436 0.000020309 -0.000001699 -0.000002885 0.000000920 0.000003219 -0.000000991 -0.000000695 0.000028697 0.000018517 0.000000769 -0.000005124 -0.000013278 0.000003256 -0.000011850 -0.000000705 0.000012736 0.000005305 0.000003164 -0.000011011 -0.000005673 -0.000002778 0.000004322 0.000005101 -0.000002222 -0.000007148 -0.000026296 -0.000003791 0.000000867 0.000005887 -0.000000101 0.000001962 0.000005285 -0.000000498 0.000000589 0.000005594 0.000005094 -0.000001770 0.000021003 0.000016348 -0.000001640 0.000002712 0.000005230 -0.000001759 0.000002393 0.000001003 0.000002784 -0.000014464 0.000000633 0.000013106 -0.000001126 0.000000343 -0.000001928 -0.000000651 0.000002895 0.000001448 -0.000000235 0.000002645 -0.000001353 -0.000005801 0.000005551 -0.000005062 -0.000000858 0.000002592 0.000000240 0.000005774 -0.000003082 -0.000000735 0.000000523 -0.000004796 0.000005543 0.000006295 -0.000001471 0.000000738 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:1.1823,-1.488,-.0244;1.9054,-.1132,-.1489;.6619,-1.7391,1.4042;-.728,-1.0545,1.4465;-.9929,-.5861,-.0069;-.126,-1.5388,-.8246;.5563,-2.8155,1.555;1.8988,-2.2517,-.3385;-1.5022,-1.7626,1.7518;-.7704,-.2303,2.1647;1.3358,-1.3893,2.1877;-2.7988,.9542,.4004;-1.507,1.811,.382;-3.0907,.7538,1.4334;-3.6343,1.4762,-.0694;-.4394,.8534,-.1821;-1.6134,2.7049,-.2357;-1.2448,2.1494,1.3876;.9778,1.0221,.093;-2.4776,-.3724,-.3286;1.4699,2.3238,.5493;1.3617,2.2868,1.6488;2.5242,2.5031,.3459;.842,3.1517,.2176;3.1635,-.0612,.7387;2.9289,.004,1.8019;3.7306,-.9807,.5797;3.8218,.7699,.4813;-.3999,1.0235,-1.2853;-.0362,-1.2626,-1.8775;-.5289,-2.5562,-.7914;2.3855,.1221,-1.625;1.5755,.0543,-2.3502;2.8881,1.0841,-1.7429;3.1111,-.6658,-1.8414;-2.7778,-.2964,-1.8234;-2.528,-1.2282,-2.3359;-3.8414,-.107,-1.9846;-2.2367,.5165,-2.3232;-3.0659,-1.1903,.099; Gaussian 16 GINC-EXP-1-40 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:1.1823,-1.488,-.0244;1.9054,-.1132,-.1489;.6619,-1.7391,1.4042;-.728,-1.0545,1.4465;-.9929,-.5861,-.0069;-.126,-1.5388,-.8246;.5563,-2.8155,1.555;1.8988,-2.2517,-.3385;-1.5022,-1.7626,1.7518;-.7704,-.2303,2.1647;1.3358,-1.3893,2.1877;-2.7988,.9542,.4004;-1.507,1.811,.382;-3.0907,.7538,1.4334;-3.6343,1.4762,-.0694;-.4394,.8534,-.1821;-1.6134,2.7049,-.2357;-1.2448,2.1494,1.3876;.9778,1.0221,.093;-2.4776,-.3724,-.3286;1.4699,2.3238,.5493;1.3617,2.2868,1.6488;2.5242,2.5031,.3459;.842,3.1517,.2176;3.1635,-.0612,.7387;2.9289,.004,1.8019;3.7306,-.9807,.5797;3.8218,.7699,.4813;-.3999,1.0235,-1.2853;-.0362,-1.2626,-1.8775;-.5289,-2.5562,-.7914;2.3855,.1221,-1.625;1.5755,.0543,-2.3502;2.8881,1.0841,-1.7429;3.1111,-.6658,-1.8414;-2.7778,-.2964,-1.8234;-2.528,-1.2282,-2.3359;-3.8414,-.107,-1.9846;-2.2367,.5165,-2.3232;-3.0659,-1.1903,.099; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 19 20 20 21 21 21 25 25 25 32 32 32 36 36 36 2 3 6 8 19 25 32 4 7 11 5 9 10 6 16 20 30 31 13 14 15 20 16 17 18 19 29 21 36 40 22 23 24 26 27 28 33 34 35 37 38 39 1.5583 1.5411 1.5346 1.0933 1.4859 1.5406 1.5699 1.5499 1.0921 1.0911 1.5498 1.0927 1.094 1.5257 1.5521 1.5341 1.0922 1.0947 1.5502 1.092 1.0914 1.5474 1.5411 1.0917 1.093 1.4535 1.1169 1.4645 1.5265 1.0945 1.1055 1.0886 1.0907 1.0907 1.0919 1.0911 1.0893 1.0918 1.0927 1.0924 1.0923 1.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 3 3 6 1 1 1 19 19 25 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 30 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 16 5 5 5 12 12 36 19 19 19 22 22 23 2 2 2 26 26 27 2 2 2 33 33 34 20 20 20 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 32 32 32 32 32 32 36 36 36 36 36 36 3 6 8 6 8 8 19 25 32 25 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 21 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 39 111.9965 112.5283 106.8154 100.9562 111.9529 112.6923 111.804 111.2606 110.442 112.9672 103.2671 106.6737 104.8455 108.7388 113.8812 110.1798 113.124 106.0517 105.1405 110.9023 112.6673 109.6808 112.4125 106.1032 102.5197 108.9807 113.8409 108.4197 121.6314 101.0829 100.6173 115.1015 109.1907 113.9198 110.7883 107.1332 109.5962 111.6192 107.1733 106.8765 110.1084 111.4809 103.7763 112.2139 111.1075 111.6672 111.2828 106.8848 106.7348 115.7212 105.3919 122.2749 106.9426 97.7455 119.2828 121.3363 119.3307 102.7996 113.7416 109.5221 112.1977 110.1831 108.3031 104.3091 114.4365 112.7311 106.6261 105.7557 112.0718 112.8305 108.1704 112.4897 107.7002 108.3091 107.0791 112.9065 111.9858 106.33 108.9806 108.4859 107.9536 111.8379 110.1587 112.7106 107.5377 107.787 106.5337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3 3 3 6 6 6 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 25 25 32 32 1 1 1 19 19 19 32 32 32 1 1 1 19 19 19 25 25 25 1 1 1 7 7 7 11 11 11 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 13 13 29 29 2 2 2 16 16 16 5 5 5 12 12 12 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 32 32 32 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 21 21 21 21 21 21 36 36 36 36 36 36 36 36 36 19 25 32 19 25 32 19 25 32 4 7 11 4 7 11 4 7 11 5 30 31 5 30 31 5 30 31 16 21 16 21 16 21 26 27 28 26 27 28 26 27 28 33 34 35 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 2 21 2 21 22 23 24 22 23 24 37 38 39 37 38 39 37 38 39 -64.0717 63.2738 -178.4586 48.85 176.1954 -65.5369 173.0209 -59.6337 58.634 85.6888 -156.4861 -38.4832 -34.2511 83.5739 -158.4232 -154.3632 -36.5382 81.4647 -69.6963 53.2164 173.7145 49.8627 172.7754 -66.7265 169.4457 -67.6417 52.8565 -27.0282 155.5682 -153.4494 29.147 91.7101 -85.6935 -71.9888 47.0477 165.1099 54.7214 173.758 -68.1798 167.497 -73.4665 44.5957 56.0019 179.4639 -62.8461 -63.6776 59.7845 177.4744 177.0396 -59.4983 58.1916 6.1025 124.5795 -116.6527 -110.7375 7.7395 126.5073 130.7552 -110.7678 8.0 24.6362 -90.1138 157.9089 -94.6594 150.5907 38.6133 147.5552 32.8052 -79.1721 -46.1514 -169.8837 69.2458 69.0065 -54.7257 -175.5962 -174.6917 61.5761 -59.2944 -81.7021 58.095 164.8199 167.4329 -52.77 53.9549 38.4923 178.2895 -74.9857 74.6092 -163.8453 -42.5165 -161.9863 -40.4408 80.888 -42.0646 79.4808 -159.1903 111.6468 -127.639 -8.0392 -130.152 -9.4378 110.162 -7.8245 112.8897 -127.5105 31.7355 -90.8545 148.3906 -87.4063 150.0038 29.2488 154.1492 31.5593 -89.1957 -18.9593 -155.5026 93.4568 -140.0415 83.4152 -27.6254 100.6071 -35.9361 -146.9767 30.0918 -152.4519 163.1117 -19.432 -81.1832 96.2731 -94.7778 21.3413 150.9741 87.8197 -156.0611 -26.4283 62.5634 -177.9034 -59.0694 178.7228 -61.744 57.09 -59.4426 60.0906 178.9246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00139 0.00173 0.00232 0.00282 0.00286 0.00304 0.00897 0.01233 0.01287 0.01448 0.01858 0.01920 0.02048 0.02557 0.02980 0.03287 0.03659 0.03805 0.03868 0.03967 0.03997 0.04054 0.04241 0.04327 0.04336 0.04407 0.04420 0.04441 0.04470 0.04538 0.04691 0.04706 0.04723 0.04795 0.04897 0.05031 0.05325 0.05524 0.05789 0.06086 0.06206 0.06277 0.06345 0.06579 0.06708 0.06956 0.07460 0.08245 0.08738 0.08982 0.09182 0.10349 0.10487 0.10659 0.11143 0.11439 0.12103 0.12328 0.12445 0.12935 0.14498 0.14755 0.14846 0.14983 0.15258 0.15672 0.15840 0.16949 0.17389 0.18676 0.19988 0.20923 0.22295 0.22605 0.23384 0.23487 0.24575 0.24917 0.25688 0.26435 0.26560 0.28085 0.28249 0.28814 0.29895 0.30812 0.31871 0.32818 0.33722 0.33948 0.34071 0.34168 0.34256 0.34316 0.34424 0.34598 0.34663 0.34773 0.34826 0.34914 0.34929 0.34956 0.35078 0.35109 0.35166 0.35213 0.35234 0.35348 0.35620 0.35747 0.35900 0.36677 0.36965 Angle between quadratic step and forces= 67.49 degrees. 1 2 0.00048766 0.00000025 0.00000018 0.00000002 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 2.94472 2.91219 2.89990 2.06601 2.80800 2.91127 2.96674 2.92887 2.06377 2.06179 2.92874 2.06493 2.06745 2.88324 2.93308 2.89895 2.06393 2.06878 2.92948 2.06355 2.06246 2.92414 2.91228 2.06298 2.06540 2.74675 2.11063 2.76749 2.88468 2.06832 2.08915 2.05714 2.06121 2.06120 2.06340 2.06186 2.05852 2.06312 2.06497 2.06441 2.06418 2.07299 1.95471 1.96399 1.86428 1.76202 1.95395 1.96685 1.95135 1.94186 1.92758 1.97165 1.80235 1.86181 1.82990 1.89785 1.98760 1.92300 1.97439 1.85095 1.83505 1.93561 1.96641 1.91429 1.96197 1.85185 1.78931 1.90207 1.98690 1.89228 2.12287 1.76423 1.75610 2.00890 1.90574 1.98828 1.93362 1.86983 1.91282 1.94812 1.87053 1.86535 1.92175 1.94571 1.81124 1.95850 1.93919 1.94896 1.94225 1.86549 1.86287 2.01972 1.83944 2.13410 1.86650 1.70598 2.08188 2.11772 2.08271 1.79419 1.98516 1.91152 1.95822 1.92306 1.89025 1.82054 1.99729 1.96753 1.86098 1.84579 1.95602 1.96926 1.88793 1.96332 1.87972 1.89035 1.86888 1.97059 1.95452 1.85581 1.90207 1.89344 1.88415 1.95194 1.92263 1.96717 1.87689 1.88124 1.85936 -1.11826 1.10434 -3.11469 0.85259 3.07519 -1.14384 3.01978 -1.04080 1.02336 1.49555 -2.73120 -0.67166 -0.59780 1.45864 -2.76501 -2.69415 -0.63771 1.42183 -1.21643 0.92880 3.03189 0.87027 3.01550 -1.16460 2.95739 -1.18057 0.92252 -0.47173 2.71518 -2.67820 0.50871 1.60064 -1.49563 -1.25644 0.82114 2.88171 0.95507 3.03265 -1.18996 2.92337 -1.28223 0.77834 0.97742 3.13224 -1.09687 -1.11138 1.04344 3.09751 3.08992 -1.03844 1.01564 0.10651 2.17432 -2.03597 -1.93273 0.13508 2.20797 2.28211 -1.93326 0.13963 0.42998 -1.57278 2.75603 -1.65212 2.62830 0.67393 2.57532 0.57256 -1.38181 -0.80549 -2.96503 1.20857 1.20439 -0.95514 -3.06473 -3.04895 1.07471 -1.03488 -1.42597 1.01395 2.87665 2.92225 -0.92101 0.94169 0.67182 3.11174 -1.30875 1.30218 -2.85964 -0.74205 -2.82719 -0.70583 1.41176 -0.73417 1.38720 -2.77840 1.94860 -2.22772 -0.14031 -2.27158 -0.16472 1.92269 -0.13656 1.97030 -2.22548 0.55389 -1.58571 2.58990 -1.52553 2.61806 0.51049 2.69041 0.55081 -1.55676 -0.33090 -2.71403 1.63113 -2.44419 1.45587 -0.48215 1.75593 -0.62720 -2.56523 0.52520 -2.66079 2.84684 -0.33915 -1.41691 1.68028 -1.65419 0.37248 2.63499 1.53274 -2.72378 -0.46126 1.09194 -3.10500 -1.03096 3.11930 -1.07764 0.99641 -1.03747 1.04878 3.12282 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 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3.076970 0.000000 C15H25(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;16;19;20;21;25;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:-1.2009,-1.4712,.0548;-1.8724,-.0901,.3191;-.8296,-1.6579,-1.4292;.5667,-1.0011,-1.5749;.9848,-.6151,-.1333;.1779,-1.5911,.7177;-.7673,-2.727,-1.6435;-1.9026,-2.2353,.3998;1.2887,-1.7082,-1.9906;.5597,-.1415,-2.2515;-1.5678,-1.2536,-2.1235;2.7813,.9066,-.6401;1.5201,1.7879,-.4507;2.9652,.7545,-1.7057;3.672,1.3858,-.23;.4886,.8244,.1679;1.7096,2.6458,.1973;1.1694,2.1839,-1.4072;-.9439,1.0368,.0435;2.4989,-.4494,.0498;-1.4446,2.3705,-.2959;-1.4457,2.3889,-1.4013;-2.4689,2.5608,.0197;-.766,3.1667,.0128;-3.2097,.0344,-.4356;-3.0788,.1504,-1.5122;-3.7821,-.8801,-.2673;-3.8179,.8644,-.0728;.5618,.9373,1.2766;.1989,-1.3686,1.7868;.5491,-2.6135,.5937;-2.1993,.0775,1.8455;-1.3241,-.045,2.4824;-2.6628,1.0422,2.0607;-2.9203,-.7054,2.093;2.946,-.4581,1.5093;2.7236,-1.4101,1.9968;4.0248,-.2996,1.5735;2.4777,.3385,2.1005;3.0211,-1.2559,-.4745; 0.9782074 0.5364196 0.4758654 1 -586.306692673 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=1908187513. 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= 1.16D+02 3.56D+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= 6.43D+00 2.70D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.80D-02 1.61D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.74D-05 6.22D-04. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 8.92D-08 2.37D-05. 79 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 9.54D-11 6.02D-07. 4 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.02D-13 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 683 with 123 vectors. Isotropic polarizability for W= 0.000000 146.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4386.200S 2026-01-10T16:57:24.000 -10.52030 -10.43859 -10.42587 -10.42535 -10.40220 -10.39921 -10.39462 -10.39118 -10.38608 -10.37505 -10.37347 -10.37194 -10.37085 -10.36594 -10.34928 -1.08137 -1.01277 -0.99324 -0.94167 -0.90814 -0.88688 -0.86417 -0.85806 -0.84325 -0.80954 -0.76704 -0.75063 -0.72020 -0.70594 -0.67794 -0.65192 -0.64738 -0.63276 -0.61508 -0.61039 -0.59662 -0.58851 -0.58474 -0.57061 -0.56576 -0.54934 -0.54601 -0.54320 -0.53382 -0.52908 -0.52727 -0.52055 -0.50550 -0.49439 -0.48187 -0.47569 -0.46796 -0.46307 -0.45783 -0.44963 -0.44586 -0.44382 -0.26386 -0.07455 -0.04814 -0.03743 -0.02812 -0.02518 -0.01335 -0.00394 0.00805 0.00939 0.01503 0.02171 0.03227 0.03607 0.04202 0.04346 0.05320 0.05669 0.06019 0.06221 0.06899 0.07503 0.07950 0.08169 0.09330 0.09604 0.09932 0.10572 0.11034 0.11416 0.11891 0.12944 0.13671 0.14064 0.15624 0.16469 0.17759 0.18675 0.18990 0.19396 0.20374 0.22057 0.22950 0.34701 0.36379 0.36999 0.37324 0.38552 0.39314 0.39660 0.41433 0.42239 0.43352 0.45849 0.47313 0.48533 0.49252 0.49801 0.51227 0.51913 0.53152 0.53410 0.55087 0.55428 0.56072 0.57013 0.58741 0.60091 0.60392 0.60952 0.61908 0.63730 0.65171 0.66649 0.66741 0.67443 0.68373 0.68741 0.70295 0.71281 0.71610 0.72733 0.73707 0.74316 0.74671 0.75214 0.75334 0.75805 0.76796 0.78209 0.78583 0.78919 0.79304 0.79716 0.80724 0.81280 0.81532 0.82220 0.82922 0.84072 0.84898 0.85337 0.85847 0.86840 0.88057 0.88208 0.90096 0.92214 0.92624 0.96150 0.97193 1.01968 1.03844 1.06345 1.08898 1.12112 1.15597 1.19425 1.21375 1.23394 1.24605 1.27960 1.29557 1.30988 1.34647 1.38125 1.40476 1.41117 1.42237 1.46007 1.47888 1.49314 1.50808 1.51809 1.53883 1.54806 1.56602 1.59585 1.60230 1.62956 1.63921 1.65452 1.66840 1.68212 1.68560 1.69747 1.70464 1.70708 1.72668 1.72953 1.73830 1.75280 1.76441 1.77048 1.79915 1.80210 1.81318 1.82821 1.83661 1.85020 1.86059 1.86199 1.87491 1.88192 1.89004 1.89876 1.92472 1.93303 1.93564 1.93977 1.94674 1.95358 1.95901 1.96478 1.97588 1.98295 1.99645 2.00311 2.01180 2.02606 2.02861 2.04645 2.04929 2.05332 2.07879 2.11579 2.12580 2.12764 2.15000 2.16120 2.18077 2.18605 2.20728 2.22039 2.22907 2.24034 2.25523 2.27037 2.27794 2.29659 2.30812 2.31987 2.32362 2.33395 2.33950 2.34406 2.35359 2.37425 2.38553 2.40264 2.42678 2.43531 2.44231 2.45166 2.47802 2.48889 2.50365 2.50931 2.51742 2.53119 2.55399 2.57590 2.58592 2.59158 2.60010 2.61022 2.62114 2.63401 2.65469 2.65913 2.66262 2.67267 2.68498 2.69284 2.70176 2.71224 2.72762 2.73338 2.74444 2.75760 2.76456 2.76922 2.78293 2.79365 2.80751 2.83203 2.84561 2.85517 2.85904 2.92486 2.94020 2.95513 3.00025 3.06041 3.10093 3.11630 3.12948 3.14457 3.16659 3.21863 3.22754 3.27208 3.28249 3.28418 3.30333 3.30437 3.31664 3.32407 3.32719 3.33198 3.34261 3.37508 3.38020 3.39511 3.41138 3.42464 3.46224 3.47749 4.08904 4.26843 4.30135 4.32614 4.39759 4.40219 4.43233 4.48965 4.50920 4.54952 4.64856 4.71415 4.76125 4.81345 4.83426 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 -0.122847 -0.115754 -0.269389 -0.252628 -0.007185 -0.257383 0.176442 0.156817 0.170805 0.136678 0.145561 -0.263803 -0.260783 0.164776 0.166103 -0.200911 0.170768 0.157964 0.252025 -0.127947 -0.465086 0.234944 0.205188 0.214412 -0.391811 0.161506 0.183536 0.158863 0.224403 0.141081 0.172200 -0.387325 0.165581 0.168917 0.198448 -0.405039 0.156405 0.169126 0.119721 0.155622 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 0.033970 -0.115754 0.052615 0.054855 -0.007185 0.055898 0.067075 0.067949 0.023491 0.252025 0.027675 0.189457 0.112094 0.145621 0.040213 1.00000 169.201 -0.816 141.592 -1.102 -2.413 129.035 220.507 -1.722 205.288 -1.317 -4.820 197.003 -12.5886 -6.5497 -4.3730 -0.0009 -0.0008 -0.0004 57.2832 79.4516 109.0689 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 57.2756 79.4469 109.0653 164.9542 170.4633 181.3922 192.1944 225.3359 236.8071 245.6550 258.1465 267.5330 313.3688 341.1705 352.3593 383.3780 397.5332 423.8573 446.7845 459.0024 488.9816 504.2366 583.3624 620.4224 669.1701 707.0276 736.4252 786.8440 795.1790 809.7805 839.5602 871.9128 882.5198 887.3287 913.7032 934.7540 962.9091 968.5264 971.4172 984.3448 998.6567 1005.3463 1011.1859 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