Gaussian 16 GINC-EXP-2-31 CLIN7 IRC5 ES64L-G16RevC.01 19-Nov-2025 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 C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 180.16049999999996 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;13;16;19;21;25;29;30;31;35;7;8;9;10;11;12;14;15;17;18;20;22;23;24;26;27;28;32;33;34;36;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0C0H0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0C0C0H0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7649,1.2514,-.4086;3.139,-.1222,-.9487;2.6417,-1.2203,-.0215;1.1317,-1.162,.2614;.7276,.2481,.7824;1.4492,1.3943,.2271;2.8783,-2.1992,-.4479;2.7235,-.2359,-1.9533;4.2238,-.1757,-1.0608;3.4435,1.5363,.4225;2.9097,2.0696,-1.1251;3.1858,-1.1663,.9304;.3224,-1.4398,-1.0236;.6692,-.7709,-1.8222;.546,-2.458,-1.3577;-.7931,.4218,.9586;-1.126,-.282,1.7237;-1.0494,1.4148,1.3323;-1.5319,.1487,-.3667;-1.1522,.8656,-1.1107;.8213,-2.2152,1.3327;1.1281,-3.201,.9748;1.3725,-2.0163,2.257;-.2381,-2.2792,1.5825;.9404,2.7636,.3982;.4157,2.9109,1.3439;1.7102,3.5214,.253;.1784,2.9052,-.3855;-1.1853,-1.2565,-.8694;-3.019,.4007,-.2278;-3.8225,-.5353,.6318;-4.8561,-.1973,.711;-3.8382,-1.5484,.2175;-3.4227,-.6133,1.6484;-3.5834,1.4295,-.8634;-3.0097,2.0953,-1.5013;-4.6453,1.6344,-.7825;-1.6739,-1.4283,-1.8325;-1.5888,-2.0077,-.1832;1.1796,.354,1.8051; g16 Output=CL_P02_sesqui_IRC5.log nprocshared=8 mem=16GB # opt=(maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 1/8=5,9=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 IRC 5 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 13 13 13 16 16 16 19 19 19 21 21 21 25 25 25 29 29 30 30 31 31 31 35 35 2 6 10 11 3 8 9 4 7 12 5 13 21 6 16 40 25 14 15 29 17 18 19 20 29 30 22 23 24 26 27 28 38 39 31 35 32 33 34 36 37 1.5226 1.4682 1.1101 1.0971 1.5208 1.0931 1.0918 1.5373 1.0937 1.0977 1.5567 1.5438 1.5341 1.4639 1.5407 1.1231 1.4707 1.0979 1.0947 1.5266 1.0916 1.0916 1.5418 1.1008 1.5321 1.5147 1.0926 1.0944 1.0904 1.0915 1.0899 1.1022 1.0935 1.0946 1.5035 1.3346 1.0904 1.0946 1.0952 1.086 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 10 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 13 4 4 4 6 6 16 1 1 5 4 4 4 14 14 15 5 5 5 17 17 18 16 16 16 20 20 29 4 4 4 22 22 23 6 6 6 26 26 27 13 13 13 19 19 38 19 19 31 30 30 30 32 32 33 30 30 36 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 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 6 10 11 10 11 11 3 8 9 8 9 9 4 7 12 7 12 12 5 13 21 13 21 21 6 16 40 16 40 40 5 25 25 14 15 29 15 29 29 17 18 19 18 19 19 20 29 30 29 30 30 22 23 24 23 24 24 26 27 28 27 28 28 19 38 39 38 39 39 31 35 35 32 33 34 33 34 34 36 37 37 117.4879 110.2971 114.1261 101.4538 109.1702 102.5267 110.7813 109.0504 108.9495 111.1577 110.6178 106.1499 113.9532 109.7448 109.3366 108.5536 108.9891 105.9527 110.5448 110.789 107.5299 107.7877 109.6116 110.5882 117.0219 113.3681 106.5997 116.2134 94.1956 106.4082 121.9911 116.8113 120.9495 109.2795 108.3179 114.3345 106.2753 108.1976 110.132 107.9738 111.9294 110.7743 105.9614 110.0088 110.0535 107.4772 109.6403 111.233 107.3119 106.9944 113.8783 109.5051 111.2886 113.3871 107.408 107.1504 107.8487 113.1282 112.7934 106.0305 111.1661 105.4493 107.7108 111.5121 109.4814 110.1831 109.3882 109.8976 106.2351 118.2673 119.9857 121.7467 110.8047 111.5579 112.3274 107.5119 107.5002 106.8907 121.9346 121.6185 116.4391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 11 11 11 2 2 10 10 11 11 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 3 3 3 13 13 13 21 21 21 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 13 13 13 4 4 16 16 40 40 4 4 4 6 6 6 40 40 40 1 1 1 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 20 20 20 30 30 30 16 16 20 20 29 29 19 19 19 35 35 35 19 19 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 30 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 3 8 9 3 8 9 3 8 9 5 25 5 25 5 25 4 7 12 4 7 12 4 7 12 5 13 21 5 13 21 5 13 21 6 16 40 6 16 40 6 16 40 14 15 29 14 15 29 14 15 29 22 23 24 22 23 24 22 23 24 1 25 1 25 1 25 17 18 19 17 18 19 17 18 19 26 27 28 26 27 28 19 38 39 19 38 39 19 38 39 20 29 30 20 29 30 20 29 30 13 38 39 13 38 39 13 38 39 31 35 31 35 31 35 32 33 34 32 33 34 36 37 36 37 -38.3421 84.3051 -160.247 77.1955 -160.1574 -44.7095 -168.0309 -45.3838 70.0641 22.4729 -163.2007 -97.8184 76.5079 154.4395 -31.2342 55.4288 177.3925 -66.7953 -65.9854 55.9783 171.7906 176.3511 -61.6852 54.1271 -53.62 65.8022 -173.2421 -176.2382 -56.8161 64.1396 68.7949 -171.7829 -50.8272 34.9492 174.4586 -68.8037 -86.2692 53.2402 169.9779 153.309 -67.1815 49.5561 -52.4213 62.9546 -173.8409 68.6447 -175.9795 -52.7749 -171.5498 -56.1739 67.0306 -58.4128 60.1847 -178.0183 -178.6277 -60.0301 61.7668 62.669 -178.7335 -56.9365 -20.764 165.1411 -159.1284 26.7768 90.2727 -83.8221 63.2801 179.5278 -57.2373 -156.8666 -40.6188 82.616 -53.57 62.6778 -174.0873 -141.4515 -14.1958 103.4544 32.9378 160.1935 -82.1563 56.276 177.4691 -66.0438 -65.7374 55.4557 171.9428 178.4955 -60.3114 56.1757 -59.6318 56.7028 -176.4444 -178.9315 -62.5969 64.2558 64.6794 -178.9861 -52.1333 -56.1224 -177.3698 66.3615 60.3165 -60.9308 -177.1995 178.5318 57.2844 -58.9843 -68.8213 111.3948 174.0716 -5.7123 55.6744 -124.1095 175.442 -64.808 55.1902 -4.7781 114.9719 -125.0299 1.059 -179.9922 -178.7172 0.2316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1092.2939756830 40 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00309 0.00370 0.00495 0.00594 0.00626 0.00673 0.00932 0.01130 0.01224 0.01263 0.01729 0.02165 0.02638 0.02789 0.02937 0.03008 0.03354 0.03708 0.03834 0.03938 0.04488 0.04657 0.04757 0.04817 0.04882 0.05137 0.05205 0.05285 0.05385 0.05575 0.05620 0.05723 0.05986 0.06309 0.06897 0.07004 0.07035 0.07137 0.07635 0.07956 0.07999 0.08080 0.08120 0.08213 0.08583 0.08611 0.09065 0.09765 0.10381 0.10971 0.12501 0.12787 0.14317 0.14992 0.15827 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16026 0.16055 0.16348 0.16938 0.18127 0.19589 0.21669 0.24622 0.24985 0.25057 0.26076 0.26877 0.27735 0.27833 0.28255 0.28675 0.29300 0.29417 0.29638 0.29960 0.30897 0.31329 0.32022 0.32612 0.33469 0.33614 0.33924 0.33938 0.34022 0.34202 0.34272 0.34291 0.34292 0.34311 0.34394 0.34423 0.34477 0.34514 0.34610 0.34656 0.34675 0.34730 0.34772 0.34814 0.34838 0.35268 0.35447 0.35586 0.36959 0.37505 0.58541 -1.39259719e-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 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 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 2.87731 2.77480 2.09783 2.07320 2.87381 2.06559 2.06324 2.90516 2.06674 2.07438 2.94149 2.91742 2.89892 2.76616 2.91156 2.12253 2.77924 2.07461 2.06874 2.88482 2.06279 2.06266 2.91384 2.08017 2.89482 2.86235 2.06481 2.06814 2.06039 2.06260 2.05970 2.08297 2.06646 2.06842 2.84115 2.52205 2.06049 2.06851 2.06964 2.05231 2.04940 2.05027 1.92492 1.99194 1.77085 1.90547 1.78961 1.93321 1.90336 1.90155 1.94012 1.93074 1.85273 1.98885 1.91556 1.90819 1.89448 1.90228 1.84925 1.92966 1.93349 1.87654 1.88140 1.91318 1.92994 2.04258 1.97899 1.86069 2.02837 1.64351 1.85667 2.12919 2.03857 2.11109 1.90742 1.89038 1.99551 1.85481 1.88850 1.92211 1.88480 1.95345 1.93352 1.84933 1.91996 1.92053 1.87579 1.91348 1.94007 1.87345 1.86761 1.98834 1.91113 1.94243 1.97894 1.87466 1.87010 1.88237 1.97486 1.96845 1.85024 1.94036 1.84069 1.87959 1.94636 1.91072 1.92299 1.90944 1.91789 1.85413 2.06407 2.09415 2.12496 1.93402 1.94664 1.96064 1.87650 1.87644 1.86548 2.12815 2.12271 2.03219 -0.67062 1.46990 -2.79821 1.34579 -2.79687 -0.78180 -2.93403 -0.79351 1.22156 0.39291 -2.84769 -1.70636 1.33622 2.69608 -0.54453 0.96816 3.09676 -1.16505 -1.15085 0.97776 2.99913 3.07855 -1.07603 0.94534 -0.93518 1.14942 -3.02313 -3.07537 -0.99077 1.11986 1.20128 -2.99731 -0.88668 0.60849 3.04414 -1.20190 -1.50727 0.92838 2.96552 2.67424 -1.17329 0.86385 -0.91469 1.09895 -3.03408 1.19868 -3.07086 -0.92071 -2.99341 -0.97977 1.17039 -1.01860 1.05135 -3.10597 -3.11702 -1.04708 1.07878 1.09427 -3.11897 -0.99311 -0.36153 2.88313 -2.77734 0.46732 1.57638 -1.46215 1.10549 3.13448 -0.99814 -2.73600 -0.70701 1.44355 -0.93401 1.09499 -3.03764 -2.47158 -0.25016 1.80253 0.57209 2.79352 -1.43698 0.98251 3.09805 -1.15217 -1.14727 0.96827 3.00124 3.11543 -1.05220 0.98076 -1.04163 0.98932 -3.07989 -3.12423 -1.09329 1.12069 1.12782 -3.12442 -0.91045 -0.97981 -3.09610 1.15780 1.05261 -1.06368 -3.09297 3.11691 1.00062 -1.02866 -1.21391 1.93014 3.02602 -0.11312 0.95837 -2.18077 3.05517 -1.13810 0.95593 -0.08892 2.00100 -2.18816 0.02049 -3.13946 -3.11857 0.00467 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00001 -0.00004 0.00015 0.00012 2.87731 2.77479 2.09783 2.07320 2.87380 2.06559 2.06323 2.90515 2.06675 2.07438 2.94152 2.91743 2.89892 2.76618 2.91157 2.12252 2.77924 2.07461 2.06875 2.88482 2.06278 2.06266 2.91383 2.08017 2.89483 2.86234 2.06482 2.06814 2.06038 2.06259 2.05970 2.08297 2.06646 2.06842 2.84116 2.52205 2.06049 2.06852 2.06963 2.05231 2.04940 2.05029 1.92493 1.99194 1.77085 1.90545 1.78960 1.93322 1.90337 1.90154 1.94013 1.93072 1.85273 1.98886 1.91556 1.90819 1.89448 1.90227 1.84925 1.92967 1.93350 1.87651 1.88140 1.91320 1.92995 2.04256 1.97898 1.86067 2.02839 1.64353 1.85668 2.12920 2.03854 2.11111 1.90742 1.89040 1.99551 1.85480 1.88848 1.92211 1.88479 1.95347 1.93352 1.84931 1.91997 1.92053 1.87577 1.91350 1.94010 1.87346 1.86761 1.98828 1.91113 1.94243 1.97895 1.87466 1.87009 1.88237 1.97488 1.96845 1.85021 1.94036 1.84071 1.87957 1.94637 1.91072 1.92300 1.90942 1.91789 1.85413 2.06406 2.09416 2.12496 1.93403 1.94659 1.96068 1.87649 1.87645 1.86548 2.12814 2.12271 2.03220 -0.67057 1.46997 -2.79814 1.34587 -2.79677 -0.78170 -2.93397 -0.79342 1.22165 0.39291 -2.84778 -1.70639 1.33611 2.69607 -0.54462 0.96811 3.09672 -1.16510 -1.15092 0.97770 2.99906 3.07849 -1.07608 0.94528 -0.93518 1.14942 -3.02315 -3.07538 -0.99078 1.11984 1.20128 -2.99731 -0.88669 0.60853 3.04418 -1.20186 -1.50724 0.92841 2.96555 2.67425 -1.17328 0.86386 -0.91473 1.09890 -3.03410 1.19864 -3.07090 -0.92072 -2.99341 -0.97978 1.17040 -1.01861 1.05134 -3.10599 -3.11704 -1.04709 1.07877 1.09424 -3.11899 -0.99313 -0.36157 2.88318 -2.77736 0.46739 1.57632 -1.46211 1.10550 3.13447 -0.99814 -2.73601 -0.70704 1.44353 -0.93398 1.09499 -3.03763 -2.47164 -0.25020 1.80245 0.57195 2.79340 -1.43715 0.98247 3.09801 -1.15221 -1.14729 0.96825 3.00121 3.11543 -1.05222 0.98075 -1.04168 0.98927 -3.07996 -3.12428 -1.09332 1.12063 1.12779 -3.12444 -0.91049 -0.97975 -3.09604 1.15787 1.05266 -1.06363 -3.09290 3.11694 1.00065 -1.02862 -1.21403 1.93017 3.02589 -0.11310 0.95827 -2.18072 3.05441 -1.13890 0.95512 -0.08983 2.00004 -2.18912 0.02048 -3.13950 -3.11842 0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001762 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.832652e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 13 13 13 16 16 16 19 19 19 21 21 21 25 25 25 29 29 30 30 31 31 31 35 35 2 6 10 11 3 8 9 4 7 12 5 13 21 6 16 40 25 14 15 29 17 18 19 20 29 30 22 23 24 26 27 28 38 39 31 35 32 33 34 36 37 1.5226 1.4684 1.1101 1.0971 1.5208 1.0931 1.0918 1.5373 1.0937 1.0977 1.5566 1.5438 1.534 1.4638 1.5407 1.1232 1.4707 1.0978 1.0947 1.5266 1.0916 1.0915 1.5419 1.1008 1.5319 1.5147 1.0927 1.0944 1.0903 1.0915 1.0899 1.1023 1.0935 1.0946 1.5035 1.3346 1.0904 1.0946 1.0952 1.086 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 10 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 13 4 4 4 6 6 16 1 1 5 4 4 4 14 14 15 5 5 5 17 17 18 16 16 16 20 20 29 4 4 4 22 22 23 6 6 6 26 26 27 13 13 13 19 19 38 19 19 31 30 30 30 32 32 33 30 30 36 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 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 6 10 11 10 11 11 3 8 9 8 9 9 4 7 12 7 12 12 5 13 21 13 21 21 6 16 40 16 40 40 5 25 25 14 15 29 15 29 29 17 18 19 18 19 19 20 29 30 29 30 30 22 23 24 23 24 24 26 27 28 27 28 28 19 38 39 38 39 39 31 35 35 32 33 34 33 34 34 36 37 37 117.4716 110.2898 114.1298 101.4621 109.1752 102.5371 110.7649 109.0545 108.9506 111.1608 110.6232 106.1535 113.9527 109.7537 109.3311 108.5458 108.9925 105.9542 110.5615 110.781 107.5181 107.7964 109.6169 110.5774 117.0314 113.3877 106.6095 116.2168 94.1663 106.3794 121.9939 116.8015 120.9566 109.2874 108.3109 114.3344 106.2725 108.2028 110.1287 107.9911 111.9246 110.7825 105.959 110.0057 110.0384 107.4746 109.6342 111.158 107.341 107.0061 113.9232 109.4996 111.293 113.3848 107.41 107.1487 107.8519 113.1509 112.7839 106.0108 111.1742 105.4638 107.6925 111.5182 109.4759 110.1794 109.4029 109.887 106.2338 118.2627 119.9857 121.7515 110.8114 111.5341 112.3362 107.5156 107.5119 106.8842 121.9337 121.6224 116.436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 11 11 11 2 2 10 10 11 11 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 3 3 3 13 13 13 21 21 21 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 13 13 13 4 4 16 16 40 40 4 4 4 6 6 6 40 40 40 1 1 1 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 20 20 20 30 30 30 16 16 20 20 29 29 19 19 19 35 35 35 19 19 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 3 8 9 3 8 9 3 8 9 5 25 5 25 5 25 4 7 12 4 7 12 4 7 12 5 13 21 5 13 21 5 13 21 6 16 40 6 16 40 6 16 40 14 15 29 14 15 29 14 15 29 22 23 24 22 23 24 22 23 24 1 25 1 25 1 25 17 18 19 17 18 19 17 18 19 26 27 28 26 27 28 19 38 39 19 38 39 19 38 39 20 29 30 20 29 30 20 29 30 13 38 39 13 38 39 13 38 39 31 35 31 35 31 35 32 33 34 32 33 34 36 37 36 -38.4239 84.2192 -160.3258 77.1082 -160.2487 -44.7937 -168.1077 -45.4646 69.9904 22.5121 -163.1608 -97.7673 76.5598 154.4739 -31.199 55.4716 177.4315 -66.7525 -65.9386 56.0213 171.8373 176.388 -61.6521 54.1639 -53.5819 65.8568 -173.2129 -176.2056 -56.7668 64.1635 68.8282 -171.7331 -50.8028 34.864 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 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H H H -0.342637 -0.275062 -0.250258 -0.040334 -0.201768 0.237933 0.173670 0.175965 0.184088 0.238729 0.216911 0.143921 -0.237173 0.124647 0.162637 -0.246712 0.170638 0.152887 -0.172886 0.109577 -0.389377 0.166936 0.144179 0.151481 -0.477137 0.220772 0.206228 0.240042 -0.249170 0.150365 -0.448999 0.166914 0.161174 0.140455 -0.335038 0.120748 0.151441 0.169108 0.148840 0.236267 1.00000 -10.53228 -10.43976 -10.43468 -10.42943 -10.40957 -10.39482 -10.39406 -10.38195 -10.38118 -10.37173 -10.36249 -10.36158 -10.36115 -10.33760 -10.33658 -1.07606 -1.00369 -0.97882 -0.95092 -0.91502 -0.89831 -0.87397 -0.84859 -0.81007 -0.79770 -0.78295 -0.74155 -0.73505 -0.68647 -0.66300 -0.65460 -0.64467 -0.63672 -0.62367 -0.60528 -0.59682 -0.58524 -0.57891 -0.57302 -0.56681 -0.56132 -0.54848 -0.53962 -0.53247 -0.52328 -0.52113 -0.51242 -0.50347 -0.49108 -0.48604 -0.48090 -0.47247 -0.46584 -0.45059 -0.44584 -0.43643 -0.36164 -0.27110 -0.07919 -0.06950 -0.04081 -0.03945 -0.02930 -0.01874 -0.01443 0.00575 0.00973 0.01464 0.01990 0.02715 0.03331 0.03955 0.04556 0.05013 0.05762 0.05831 0.06534 0.06718 0.07378 0.07890 0.08168 0.08510 0.09068 0.10103 0.10704 0.12111 0.12567 0.12849 0.13291 0.14001 0.14663 0.15997 0.16159 0.17329 0.17951 0.18243 0.19763 0.21548 0.23883 0.29542 0.35233 0.36113 0.36839 0.38578 0.38778 0.39287 0.40464 0.41151 0.42663 0.42770 0.44701 0.46123 0.47846 0.49610 0.50190 0.51064 0.51978 0.53144 0.53955 0.54116 0.54989 0.56340 0.56924 0.58444 0.58990 0.59838 0.60420 0.61129 0.62497 0.63534 0.65274 0.65569 0.67150 0.67914 0.68221 0.68639 0.70089 0.72470 0.72870 0.73289 0.74196 0.74647 0.74751 0.75282 0.75934 0.77074 0.77355 0.78227 0.79154 0.79517 0.80309 0.81084 0.81374 0.82036 0.83195 0.83662 0.84088 0.85297 0.86165 0.87665 0.88831 0.89739 0.90487 0.91703 0.92816 0.94593 0.98310 0.98572 1.01200 1.02525 1.05951 1.07415 1.10131 1.14023 1.15179 1.17096 1.19232 1.20609 1.21378 1.22776 1.27216 1.28835 1.29795 1.34040 1.38100 1.39254 1.42942 1.43454 1.46624 1.46895 1.48236 1.49789 1.51814 1.52904 1.54593 1.57357 1.57759 1.60596 1.62129 1.64949 1.66353 1.67900 1.68950 1.70477 1.70961 1.71851 1.72918 1.73453 1.74477 1.74786 1.76660 1.77667 1.78392 1.79275 1.80139 1.81538 1.82300 1.83027 1.84815 1.86482 1.86798 1.88304 1.90398 1.91083 1.92112 1.93514 1.94111 1.95364 1.95503 1.96572 1.97497 1.98505 1.99012 2.00096 2.00503 2.01481 2.01765 2.02603 2.04421 2.04657 2.06611 2.07594 2.08745 2.10018 2.10763 2.11301 2.13167 2.14580 2.15215 2.17821 2.18366 2.19833 2.20523 2.22685 2.22979 2.24237 2.25580 2.27921 2.29221 2.29764 2.31032 2.32836 2.35101 2.35378 2.36689 2.38280 2.38676 2.41396 2.42366 2.44888 2.45471 2.47405 2.48391 2.48541 2.51661 2.52489 2.53404 2.54800 2.55823 2.58116 2.58588 2.58768 2.60173 2.62172 2.62753 2.62960 2.64061 2.64961 2.66095 2.67963 2.69364 2.71209 2.71306 2.73720 2.74377 2.75792 2.75990 2.78260 2.78433 2.79127 2.80470 2.81742 2.82002 2.83377 2.84887 2.85909 2.88749 2.90321 2.94351 3.00318 3.05537 3.11098 3.12331 3.13326 3.18682 3.21165 3.21449 3.23843 3.24171 3.25727 3.27273 3.29375 3.30598 3.32011 3.33466 3.35397 3.36581 3.36997 3.38350 3.40076 3.40631 3.43211 3.44104 3.49572 3.53141 4.03471 4.14385 4.20422 4.25684 4.30620 4.38361 4.40578 4.42361 4.49237 4.56376 4.57876 4.60548 4.70590 4.71419 4.74683 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 H C H H C H H C H C H H H C H H H C C C H H H C H H H H H -0.342589 -0.275005 -0.250280 -0.040334 -0.201736 0.237805 0.173647 0.175903 0.184086 0.238644 0.216825 0.143918 -0.237199 0.124727 0.162618 -0.246335 0.170586 0.152897 -0.172998 0.109843 -0.389366 0.166928 0.144165 0.151449 -0.477111 0.220663 0.206286 0.239960 -0.249498 0.150331 -0.448978 0.166842 0.161529 0.140254 -0.334866 0.120537 0.151495 0.169089 0.148938 0.236333 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0270 3.8503 1.3233 6.4689 -65.7856 -71.4724 -85.7838 7.1423 -0.4417 1.2165 8.5617 2.8749 -11.4366 7.1423 -0.4417 1.2165 23.1548 31.6363 5.9023 22.3987 16.1960 -0.4377 10.5122 3.2079 1.2841 4.7556 -2496.1503 -1056.2016 -481.3445 35.6412 -27.0492 41.0937 14.0480 -4.4537 7.0474 -617.5855 -556.7247 -266.0281 -9.2903 7.1301 5.3675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -586.2844273 3.901E-9 2.877E-6 6.7934847,1.7747412,-8.5682258,5.0818874,-0.7793759,0.1574515 C01[X(C15H25)] 2.0436106 1.4626287 0.4021098 -0.000000854 -0.000004369 0.000003182 0.000001896 0.000000719 -0.000000566 -0.000001189 0.000000632 0.000003452 0.000003583 0.000001224 0.000001806 -0.000006610 0.000005476 0.000008027 -0.000001471 0.000002816 -0.000008150 0.000000471 -0.000000020 0.000001666 0.000002042 0.000001004 0.000002448 -0.000001281 0.000001260 0.000003656 -0.000000107 0.000005031 0.000001220 -0.000001206 0.000003106 0.000000461 0.000000028 0.000001306 0.000001247 0.000001673 -0.000003221 0.000002064 0.000000312 -0.000001484 0.000000176 0.000001695 -0.000000190 -0.000000767 -0.000001140 -0.000001664 -0.000007497 -0.000000448 0.000002253 0.000000256 -0.000001320 -0.000001162 0.000002360 0.000000306 0.000007220 0.000011803 -0.000000603 0.000000475 -0.000000836 0.000002945 0.000002558 0.000000470 0.000000990 -0.000000586 0.000000440 -0.000000829 0.000000671 0.000000476 0.000003795 -0.000000875 -0.000001038 0.000005160 0.000001888 0.000000028 -0.000002744 0.000000278 0.000000820 -0.000001968 0.000000703 -0.000000387 -0.000001477 -0.000000579 -0.000001338 -0.000001165 -0.000005252 -0.000003657 0.000003160 -0.000002406 -0.000005024 0.000002553 -0.000000784 0.000003540 -0.000000919 -0.000000921 -0.000000592 -0.000001428 -0.000001684 -0.000003605 -0.000001230 -0.000002983 -0.000004604 -0.000001779 -0.000003518 -0.000007296 -0.000000541 -0.000002016 -0.000001282 -0.000000848 -0.000003004 -0.000002657 0.000001247 0.000000997 0.000001582 0.000000661 0.000000389 0.000000146 -0.000001362 -0.000003288 -0.000002030 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;13;16;19;21;25;29;30;31;35;7;8;9;10;11;12;14;15;17;18;20;22;23;24;26;27;28;32;33;34;36;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0C0H0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0C0C0H0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7655,1.2511,-.4099;3.1385,-.123,-.9494;2.6416,-1.2199,-.0207;1.1317,-1.1612,.2628;.7273,.2496,.7814;1.4496,1.395,.2253;2.8778,-2.1995,-.4459;2.722,-.2374,-1.9535;4.2231,-.1771,-1.0625;3.4441,1.5355,.4213;2.9111,2.0689,-1.1266;3.1861,-1.1648,.9309;.322,-1.4419,-1.0214;.6685,-.7749,-1.8216;.5455,-2.4609,-1.3531;-.7934,.4239,.9571;-1.1268,-.2776,1.724;-1.0495,1.418,1.3279;-1.5324,.1476,-.3677;-1.1532,.8633,-1.1132;.8221,-2.2127,1.336;1.1298,-3.1988,.9799;1.3731,-2.0116,2.26;-.2372,-2.2771,1.5858;.9413,2.7646,.395;.4139,2.9128,1.339;1.7122,3.5217,.2516;.1819,2.9067,-.3913;-1.1856,-1.2584,-.8671;-3.0193,.4003,-.2273;-3.8247,-.5435,.6219;-4.8562,-.2013,.7097;-3.8469,-1.5504,.1931;-3.4215,-.6384,1.6357;-3.5815,1.4374,-.8514;-3.0064,2.1086,-1.4824;-4.6428,1.6441,-.7677;-1.6746,-1.433,-1.8295;-1.5887,-2.0079,-.1787;1.1787,.3572,1.8042; Gaussian 16 GINC-EXP-2-31 CLIN7 IRC 5 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;13;16;19;21;25;29;30;31;35;7;8;9;10;11;12;14;15;17;18;20;22;23;24;26;27;28;32;33;34;36;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0C0H0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0C0C0H0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7655,1.2511,-.4099;3.1385,-.123,-.9494;2.6416,-1.22,-.0207;1.1317,-1.1612,.2628;.7273,.2496,.7814;1.4495,1.395,.2253;2.8778,-2.1995,-.4459;2.722,-.2374,-1.9535;4.2231,-.1771,-1.0625;3.4441,1.5355,.4213;2.9111,2.0689,-1.1266;3.1861,-1.1648,.9309;.322,-1.4419,-1.0214;.6685,-.7749,-1.8216;.5455,-2.4609,-1.3531;-.7934,.4239,.9571;-1.1268,-.2776,1.724;-1.0495,1.418,1.3279;-1.5324,.1476,-.3677;-1.1532,.8633,-1.1132;.8221,-2.2127,1.336;1.1298,-3.1988,.9799;1.3731,-2.0116,2.26;-.2372,-2.2771,1.5858;.9413,2.7646,.395;.4139,2.9128,1.339;1.7122,3.5217,.2516;.1819,2.9067,-.3913;-1.1856,-1.2584,-.8671;-3.0193,.4003,-.2273;-3.8247,-.5435,.6219;-4.8562,-.2013,.7097;-3.8469,-1.5504,.1931;-3.4215,-.6384,1.6357;-3.5815,1.4374,-.8514;-3.0064,2.1086,-1.4824;-4.6428,1.6441,-.7677;-1.6746,-1.433,-1.8295;-1.5887,-2.0079,-.1787;1.1787,.3572,1.8042; IRC 5 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 13 13 13 16 16 16 19 19 19 21 21 21 25 25 25 29 29 30 30 31 31 31 35 35 2 6 10 11 3 8 9 4 7 12 5 13 21 6 16 40 25 14 15 29 17 18 19 20 29 30 22 23 24 26 27 28 38 39 31 35 32 33 34 36 37 1.5226 1.4684 1.1101 1.0971 1.5208 1.0931 1.0918 1.5373 1.0937 1.0977 1.5566 1.5438 1.534 1.4638 1.5407 1.1232 1.4707 1.0978 1.0947 1.5266 1.0916 1.0915 1.5419 1.1008 1.5319 1.5147 1.0927 1.0944 1.0903 1.0915 1.0899 1.1023 1.0935 1.0946 1.5035 1.3346 1.0904 1.0946 1.0952 1.086 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 10 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 13 4 4 4 6 6 16 1 1 5 4 4 4 14 14 15 5 5 5 17 17 18 16 16 16 20 20 29 4 4 4 22 22 23 6 6 6 26 26 27 13 13 13 19 19 38 19 19 31 30 30 30 32 32 33 30 30 36 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 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 6 10 11 10 11 11 3 8 9 8 9 9 4 7 12 7 12 12 5 13 21 13 21 21 6 16 40 16 40 40 5 25 25 14 15 29 15 29 29 17 18 19 18 19 19 20 29 30 29 30 30 22 23 24 23 24 24 26 27 28 27 28 28 19 38 39 38 39 39 31 35 35 32 33 34 33 34 34 36 37 37 117.4716 110.2898 114.1298 101.4621 109.1752 102.5371 110.7649 109.0545 108.9506 111.1608 110.6232 106.1535 113.9527 109.7537 109.3311 108.5458 108.9925 105.9542 110.5615 110.781 107.5181 107.7964 109.6169 110.5774 117.0314 113.3877 106.6095 116.2168 94.1663 106.3794 121.9939 116.8015 120.9566 109.2874 108.3109 114.3344 106.2725 108.2028 110.1287 107.9911 111.9246 110.7825 105.959 110.0057 110.0384 107.4746 109.6342 111.158 107.341 107.0061 113.9232 109.4996 111.293 113.3848 107.41 107.1487 107.8519 113.1509 112.7839 106.0108 111.1742 105.4638 107.6925 111.5182 109.4759 110.1794 109.4029 109.887 106.2338 118.2627 119.9857 121.7515 110.8114 111.5341 112.3362 107.5156 107.5119 106.8842 121.9337 121.6224 116.436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 10 10 10 11 11 11 2 2 10 10 11 11 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 3 3 3 13 13 13 21 21 21 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 13 13 13 4 4 16 16 40 40 4 4 4 6 6 6 40 40 40 1 1 1 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 20 20 20 30 30 30 16 16 20 20 29 29 19 19 19 35 35 35 19 19 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 30 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 3 8 9 3 8 9 3 8 9 5 25 5 25 5 25 4 7 12 4 7 12 4 7 12 5 13 21 5 13 21 5 13 21 6 16 40 6 16 40 6 16 40 14 15 29 14 15 29 14 15 29 22 23 24 22 23 24 22 23 24 1 25 1 25 1 25 17 18 19 17 18 19 17 18 19 26 27 28 26 27 28 19 38 39 19 38 39 19 38 39 20 29 30 20 29 30 20 29 30 13 38 39 13 38 39 13 38 39 31 35 31 35 31 35 32 33 34 32 33 34 36 37 36 37 -38.4239 84.2192 -160.3258 77.1082 -160.2487 -44.7937 -168.1077 -45.4646 69.9904 22.5121 -163.1608 -97.7673 76.5598 154.4739 -31.199 55.4716 177.4315 -66.7525 -65.9386 56.0213 171.8373 176.388 -61.6521 54.1639 -53.5819 65.8568 -173.2129 -176.2056 -56.7668 64.1635 68.8282 -171.7331 -50.8028 34.864 174.4166 -68.8638 -86.3602 53.1924 169.912 153.2227 -67.2246 49.495 -52.4079 62.9652 -173.84 68.6794 -175.9476 -52.7527 -171.5095 -56.1365 67.0583 -58.3613 60.238 -177.9592 -178.5923 -59.993 61.8097 62.6969 -178.7038 -56.9011 -20.7143 165.191 -159.1297 26.7757 90.3197 -83.775 63.34 179.5927 -57.1895 -156.7613 -40.5086 82.7092 -53.5146 62.7381 -174.0441 -141.6114 -14.3332 103.2773 32.7785 160.0567 -82.3329 56.2934 177.5054 -66.0144 -65.7339 55.478 171.9582 178.5012 -60.2868 56.1933 -59.6807 56.6837 -176.4649 -179.0052 -62.6407 64.2107 64.6194 -179.0162 -52.1648 -56.1388 -177.3933 66.3371 60.31 -60.9445 -177.2141 178.5859 57.3315 -58.9381 -69.5516 110.5888 173.378 -6.4815 54.9104 -124.9491 175.0483 -65.2084 54.7709 -5.0948 114.6486 -125.3722 1.1738 -179.8778 -178.6807 0.2677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00174 0.00244 0.00256 0.00288 0.00384 0.00496 0.00542 0.00587 0.01020 0.01281 0.01595 0.01750 0.01921 0.02453 0.02763 0.03027 0.03510 0.03680 0.03827 0.03853 0.03869 0.03932 0.03978 0.03997 0.04005 0.04273 0.04493 0.04514 0.04589 0.04669 0.04727 0.04814 0.04985 0.05363 0.05558 0.05654 0.05752 0.05968 0.06190 0.06438 0.06583 0.06881 0.07137 0.07287 0.07356 0.07632 0.07712 0.08342 0.09392 0.09586 0.10546 0.10762 0.11324 0.11569 0.12295 0.12329 0.12428 0.12582 0.13031 0.14007 0.14557 0.14691 0.14941 0.15126 0.15728 0.18150 0.18421 0.18844 0.19297 0.20624 0.21514 0.21640 0.22408 0.23753 0.24477 0.25886 0.26924 0.27370 0.28123 0.28539 0.29044 0.29185 0.30230 0.31189 0.31988 0.32291 0.32867 0.33298 0.33432 0.33543 0.33756 0.34014 0.34027 0.34250 0.34326 0.34374 0.34436 0.34554 0.34617 0.34738 0.34894 0.34942 0.35073 0.35137 0.35246 0.35532 0.35680 0.35709 0.36607 0.36637 0.37082 0.39494 0.64600 Angle between quadratic step and forces= 71.76 degrees. 1 2 0.00023942 0.00000010 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.87731 2.77480 2.09783 2.07320 2.87381 2.06559 2.06324 2.90516 2.06674 2.07438 2.94149 2.91742 2.89892 2.76616 2.91156 2.12253 2.77924 2.07461 2.06874 2.88482 2.06279 2.06266 2.91384 2.08017 2.89482 2.86235 2.06481 2.06814 2.06039 2.06260 2.05970 2.08297 2.06646 2.06842 2.84115 2.52205 2.06049 2.06851 2.06964 2.05231 2.04940 2.05027 1.92492 1.99194 1.77085 1.90547 1.78961 1.93321 1.90336 1.90155 1.94012 1.93074 1.85273 1.98885 1.91556 1.90819 1.89448 1.90228 1.84925 1.92966 1.93349 1.87654 1.88140 1.91318 1.92994 2.04258 1.97899 1.86069 2.02837 1.64351 1.85667 2.12919 2.03857 2.11109 1.90742 1.89038 1.99551 1.85481 1.88850 1.92211 1.88480 1.95345 1.93352 1.84933 1.91996 1.92053 1.87579 1.91348 1.94007 1.87345 1.86761 1.98834 1.91113 1.94243 1.97894 1.87466 1.87010 1.88237 1.97486 1.96845 1.85024 1.94036 1.84069 1.87959 1.94636 1.91072 1.92299 1.90944 1.91789 1.85413 2.06407 2.09415 2.12496 1.93402 1.94664 1.96064 1.87650 1.87644 1.86548 2.12815 2.12271 2.03219 -0.67062 1.46990 -2.79821 1.34579 -2.79687 -0.78180 -2.93403 -0.79351 1.22156 0.39291 -2.84769 -1.70636 1.33622 2.69608 -0.54453 0.96816 3.09676 -1.16505 -1.15085 0.97776 2.99913 3.07855 -1.07603 0.94534 -0.93518 1.14942 -3.02313 -3.07537 -0.99077 1.11986 1.20128 -2.99731 -0.88668 0.60849 3.04414 -1.20190 -1.50727 0.92838 2.96552 2.67424 -1.17329 0.86385 -0.91469 1.09895 -3.03408 1.19868 -3.07086 -0.92071 -2.99341 -0.97977 1.17039 -1.01860 1.05135 -3.10597 -3.11702 -1.04708 1.07878 1.09427 -3.11897 -0.99311 -0.36153 2.88313 -2.77734 0.46732 1.57638 -1.46215 1.10549 3.13448 -0.99814 -2.73600 -0.70701 1.44355 -0.93401 1.09499 -3.03764 -2.47158 -0.25016 1.80253 0.57209 2.79352 -1.43698 0.98251 3.09805 -1.15217 -1.14727 0.96827 3.00124 3.11543 -1.05220 0.98076 -1.04163 0.98932 -3.07989 -3.12423 -1.09329 1.12069 1.12782 -3.12442 -0.91045 -0.97981 -3.09610 1.15780 1.05261 -1.06368 -3.09297 3.11691 1.00062 -1.02866 -1.21391 1.93014 3.02602 -0.11312 0.95837 -2.18077 3.05517 -1.13810 0.95593 -0.08892 2.00100 -2.18816 0.02049 -3.13946 -3.11857 0.00467 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00002 -0.00003 0.00002 0.00004 0.00000 0.00000 0.00009 0.00001 -0.00001 -0.00010 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00019 0.00020 0.00020 0.00025 0.00025 0.00026 0.00022 0.00022 0.00022 -0.00014 -0.00018 -0.00023 -0.00026 -0.00015 -0.00019 -0.00010 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 0.00009 0.00004 0.00005 0.00006 0.00001 0.00002 0.00005 0.00000 0.00001 0.00002 0.00002 0.00004 0.00004 0.00003 0.00005 0.00006 0.00006 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 0.00010 0.00006 0.00007 0.00009 0.00001 0.00004 0.00005 0.00009 -0.00002 0.00002 -0.00002 -0.00007 -0.00003 -0.00008 -0.00013 -0.00009 0.00002 -0.00003 0.00001 0.00010 0.00009 0.00012 0.00006 0.00006 0.00008 -0.00005 -0.00007 -0.00004 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00006 -0.00000 0.00001 -0.00005 -0.00000 0.00001 -0.00005 0.00001 0.00000 0.00003 0.00002 0.00001 0.00004 -0.00004 -0.00005 -0.00002 0.00002 0.00021 -0.00003 0.00016 0.00002 0.00021 -0.00098 -0.00103 -0.00104 -0.00118 -0.00123 -0.00124 -0.00008 -0.00007 0.00012 0.00013 2.87730 2.77478 2.09783 2.07321 2.87380 2.06559 2.06323 2.90515 2.06675 2.07438 2.94151 2.91742 2.89891 2.76619 2.91156 2.12250 2.77924 2.07461 2.06875 2.88482 2.06279 2.06266 2.91381 2.08017 2.89485 2.86233 2.06482 2.06814 2.06038 2.06261 2.05969 2.08297 2.06646 2.06842 2.84116 2.52205 2.06049 2.06852 2.06962 2.05230 2.04941 2.05031 1.92497 1.99194 1.77084 1.90542 1.78956 1.93323 1.90336 1.90155 1.94012 1.93072 1.85273 1.98887 1.91556 1.90819 1.89447 1.90227 1.84925 1.92966 1.93351 1.87650 1.88141 1.91320 1.92993 2.04254 1.97900 1.86064 2.02836 1.64359 1.85670 2.12921 2.03855 2.11109 1.90743 1.89040 1.99550 1.85479 1.88849 1.92211 1.88479 1.95345 1.93350 1.84930 1.91998 1.92058 1.87579 1.91348 1.94017 1.87346 1.86760 1.98823 1.91112 1.94244 1.97894 1.87466 1.87008 1.88237 1.97483 1.96846 1.85025 1.94036 1.84068 1.87960 1.94639 1.91072 1.92301 1.90941 1.91786 1.85414 2.06406 2.09417 2.12496 1.93403 1.94658 1.96069 1.87648 1.87645 1.86548 2.12815 2.12270 2.03220 -0.67043 1.47010 -2.79801 1.34604 -2.79661 -0.78154 -2.93382 -0.79329 1.22179 0.39277 -2.84787 -1.70659 1.33596 2.69593 -0.54471 0.96807 3.09666 -1.16516 -1.15095 0.97765 2.99902 3.07846 -1.07613 0.94524 -0.93524 1.14938 -3.02320 -3.07542 -0.99080 1.11980 1.20123 -2.99733 -0.88673 0.60858 3.04418 -1.20185 -1.50721 0.92839 2.96554 2.67430 -1.17329 0.86386 -0.91467 1.09897 -3.03405 1.19872 -3.07083 -0.92066 -2.99334 -0.97971 1.17047 -1.01853 1.05142 -3.10588 -3.11695 -1.04699 1.07888 1.09433 -3.11890 -0.99303 -0.36153 2.88317 -2.77729 0.46741 1.57636 -1.46213 1.10547 3.13442 -0.99817 -2.73609 -0.70714 1.44345 -0.93399 1.09496 -3.03763 -2.47149 -0.25007 1.80265 0.57216 2.79358 -1.43689 0.98245 3.09799 -1.15221 -1.14732 0.96821 3.00120 3.11541 -1.05224 0.98074 -1.04164 0.98932 -3.07995 -3.12423 -1.09327 1.12064 1.12782 -3.12441 -0.91049 -0.97979 -3.09609 1.15783 1.05263 -1.06367 -3.09293 3.11688 1.00058 -1.02868 -1.21389 1.93035 3.02599 -0.11296 0.95839 -2.18056 3.05419 -1.13913 0.95489 -0.09010 1.99977 -2.18939 0.02041 -3.13953 -3.11844 0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001711 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.195177e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 13 13 13 16 16 16 19 19 19 21 21 21 25 25 25 29 29 30 30 31 31 31 35 35 2 6 10 11 3 8 9 4 7 12 5 13 21 6 16 40 25 14 15 29 17 18 19 20 29 30 22 23 24 26 27 28 38 39 31 35 32 33 34 36 37 1.5226 1.4684 1.1101 1.0971 1.5208 1.0931 1.0918 1.5373 1.0937 1.0977 1.5566 1.5438 1.534 1.4638 1.5407 1.1232 1.4707 1.0978 1.0947 1.5266 1.0916 1.0915 1.5419 1.1008 1.5319 1.5147 1.0927 1.0944 1.0903 1.0915 1.0899 1.1023 1.0935 1.0946 1.5035 1.3346 1.0904 1.0946 1.0952 1.086 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 10 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 13 4 4 4 6 6 16 1 1 5 4 4 4 14 14 15 5 5 5 17 17 18 16 16 16 20 20 29 4 4 4 22 22 23 6 6 6 26 26 27 13 13 13 19 19 38 19 19 31 30 30 30 32 32 33 30 30 36 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 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 6 10 11 10 11 11 3 8 9 8 9 9 4 7 12 7 12 12 5 13 21 13 21 21 6 16 40 16 40 40 5 25 25 14 15 29 15 29 29 17 18 19 18 19 19 20 29 30 29 30 30 22 23 24 23 24 24 26 27 28 27 28 28 19 38 39 38 39 39 31 35 35 32 33 34 33 34 34 36 37 37 117.4716 110.2898 114.1298 101.4621 109.1752 102.5371 110.7649 109.0545 108.9506 111.1608 110.6232 106.1535 113.9527 109.7537 109.3311 108.5458 108.9925 105.9542 110.5615 110.781 107.5181 107.7964 109.6169 110.5774 117.0314 113.3877 106.6095 116.2168 94.1663 106.3794 121.9939 116.8015 120.9566 109.2874 108.3109 114.3344 106.2725 108.2028 110.1287 107.9911 111.9246 110.7825 105.959 110.0057 110.0384 107.4746 109.6342 111.158 107.341 107.0061 113.9232 109.4996 111.293 113.3848 107.41 107.1487 107.8519 113.1509 112.7839 106.0108 111.1742 105.4638 107.6925 111.5182 109.4759 110.1794 109.4029 109.887 106.2338 118.2627 119.9857 121.7515 110.8114 111.5341 112.3362 107.5156 107.5119 106.8842 121.9337 121.6224 116.436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 11 11 11 2 2 10 10 11 11 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 3 3 3 13 13 13 21 21 21 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 13 13 13 4 4 16 16 40 40 4 4 4 6 6 6 40 40 40 1 1 1 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 20 20 20 30 30 30 16 16 20 20 29 29 19 19 19 35 35 35 19 19 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 3 8 9 3 8 9 3 8 9 5 25 5 25 5 25 4 7 12 4 7 12 4 7 12 5 13 21 5 13 21 5 13 21 6 16 40 6 16 40 6 16 40 14 15 29 14 15 29 14 15 29 22 23 24 22 23 24 22 23 24 1 25 1 25 1 25 17 18 19 17 18 19 17 18 19 26 27 28 26 27 28 19 38 39 19 38 39 19 38 39 20 29 30 20 29 30 20 29 30 13 38 39 13 38 39 13 38 39 31 35 31 35 31 35 32 33 34 32 33 34 36 37 36 -38.4239 84.2192 -160.3258 77.1082 -160.2487 -44.7937 -168.1077 -45.4646 69.9904 22.5121 -163.1608 -97.7673 76.5598 154.4739 -31.199 55.4716 177.4315 -66.7525 -65.9386 56.0213 171.8373 176.388 -61.6521 54.1639 -53.5819 65.8568 -173.2129 -176.2056 -56.7668 64.1635 68.8282 -171.7331 -50.8028 34.864 174.4166 -68.8638 -86.3602 53.1924 169.912 153.2227 -67.2246 49.495 -52.4079 62.9652 -173.84 68.6794 -175.9476 -52.7527 -171.5095 -56.1365 67.0583 -58.3613 60.238 -177.9592 -178.5923 -59.993 61.8097 62.6969 -178.7038 -56.9011 -20.7143 165.191 -159.1297 26.7757 90.3197 -83.775 63.34 179.5927 -57.1895 -156.7613 -40.5086 82.7092 -53.5146 62.7381 -174.0441 -141.6114 -14.3332 103.2773 32.7785 160.0567 -82.3329 56.2934 177.5054 -66.0144 -65.7339 55.478 171.9582 178.5012 -60.2868 56.1933 -59.6807 56.6837 -176.4649 -179.0052 -62.6407 64.2107 64.6194 -179.0162 -52.1648 -56.1388 -177.3933 66.3371 60.31 -60.9445 -177.2141 178.5859 57.3315 -58.9381 -69.5516 110.5888 173.378 -6.4815 54.9104 -124.9491 175.0483 -65.2084 54.7709 -5.0948 114.6486 -125.3722 1.1738 -179.8778 -178.6807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 350 A 350 A 350 595 350 57 57 1092.2771297055 40 40 40 1.00e+00 60 F 0.000000 1.522607 0.000000 2.504571 1.520752 0.000000 2.990139 2.564064 1.537344 0.000000 2.564439 2.991373 2.543074 1.556568 0.000000 1.468359 2.556783 2.884346 2.576167 1.463789 0.000000 3.452573 2.152454 1.093673 2.151534 3.482660 3.925670 0.000000 2.144715 1.093064 2.169700 2.879941 3.419806 3.005146 2.479287 0.000000 2.142461 1.091817 2.162035 3.504534 3.975258 3.438436 2.506036 1.746684 0.000000 1.110123 2.173242 2.903782 3.555894 3.027184 2.009055 3.875941 3.050275 2.396186 0.000000 1.097089 2.210814 3.480256 3.940804 3.423276 2.101885 4.322431 2.457285 2.601921 1.721837 0.000000 2.794857 2.150086 1.097716 2.160284 2.840517 3.172712 1.749596 3.065112 2.454519 2.760063 3.842617 0.000000 3.687340 3.110845 2.535941 1.543833 2.505047 3.297491 2.727140 2.842436 4.101244 4.549003 4.363444 3.477210 0.000000 3.239553 2.699397 2.708195 2.169868 2.797933 3.083563 2.966980 2.126749 3.683609 4.251164 3.687699 3.750504 1.097839 0.000000 4.426799 3.514574 2.776439 2.154952 3.454833 4.263409 2.516112 3.168814 4.338778 5.246079 5.115264 3.724087 1.094732 1.754199 0.000000 3.901114 4.403836 3.931571 2.588579 1.540732 2.551310 4.725290 4.611527 5.441090 4.413477 4.557471 4.284997 2.939285 3.360812 3.930861 0.000000 4.694761 5.036266 4.258221 2.831395 2.145772 3.417785 4.943579 5.323378 6.032962 5.086977 5.471422 4.474069 3.315336 4.005177 4.126959 1.091582 0.000000 4.195542 5.010080 4.733059 3.541872 2.195706 2.731586 5.626448 5.266118 6.004960 4.585646 4.704740 4.976879 3.947053 4.204741 4.977763 1.091512 1.743026 0.000000 4.437512 4.714806 4.406009 3.034515 2.537190 3.286297 4.996523 4.556589 5.806420 5.226305 4.900154 5.066888 2.528363 2.794407 3.477538 1.541937 2.172735 2.173099 0.000000 4.000208 4.406728 4.464795 3.348618 2.739118 2.974729 5.106428 4.115198 5.476362 4.893069 4.239360 5.207849 2.738379 2.550350 3.740839 2.146775 3.058163 2.505531 1.100779 0.000000 4.338518 3.867219 2.477190 1.534043 2.525773 3.826572 2.720532 4.281576 4.632873 4.664781 5.362833 2.617352 2.530118 3.472923 2.714658 3.115320 2.773673 4.084757 3.744037 4.400313 0.000000 4.940556 4.149451 2.683795 2.160137 3.477512 4.666361 2.467284 4.462083 4.782432 5.299250 5.946374 2.892782 2.782898 3.733178 2.515712 4.101616 3.765492 5.117190 4.483542 5.108272 1.092652 0.000000 4.439886 4.121114 2.727122 2.184115 2.777867 3.968724 3.101839 4.766615 4.746300 4.500193 5.521318 2.402213 3.492383 4.322635 3.733775 3.510451 3.089260 4.301212 4.473198 5.101614 1.094414 1.762732 0.000000 5.044581 4.739532 3.462067 2.206757 2.821699 4.263885 3.719875 5.044208 5.596319 5.426253 6.013061 3.658599 2.794258 3.832426 3.046922 2.828501 2.192816 3.792179 3.372472 4.241058 1.090311 1.756473 1.765821 0.000000 2.503307 3.869607 4.352090 3.932684 2.553514 1.470712 5.394415 4.206891 4.642033 2.788446 2.584423 4.557091 4.481529 4.185172 5.524353 2.967157 3.911366 2.578198 3.680970 3.205724 5.066905 5.995046 5.145634 5.312867 0.000000 3.369018 4.677263 4.887843 4.274486 2.738947 2.148617 5.949153 5.107955 5.461229 3.452683 3.609332 4.947604 4.954096 4.863469 6.011784 2.792504 3.563847 2.091926 3.787795 3.559482 5.141733 6.163886 5.100822 5.236459 1.091483 0.000000 2.588994 4.094019 4.839545 4.718761 3.457910 2.143014 5.880237 4.473539 4.659696 2.640692 2.333973 4.959575 5.309423 4.883441 6.302978 4.046210 4.966163 3.634685 4.721782 4.140093 5.903503 6.784922 5.896302 6.261539 1.089944 1.799648 0.000000 3.068579 4.269905 4.818319 4.228191 2.955100 2.066936 5.774389 4.333251 5.127501 3.630700 2.947986 5.229743 4.396179 3.979490 5.465169 2.988888 4.040695 2.586186 3.248362 2.545428 5.440711 6.328961 5.712965 5.563876 1.102258 1.745815 1.770080 0.000000 4.703003 4.471517 3.919868 2.579951 2.941263 3.895936 4.192206 4.182377 5.519276 5.558810 5.284074 4.727939 1.526580 2.140739 2.163123 2.512285 2.771100 3.464096 1.531875 2.136248 3.129731 3.540823 4.110097 2.820268 4.722461 4.982440 5.700745 4.409631 0.000000 5.849870 6.222048 5.891767 4.461967 3.882940 4.600519 6.448418 6.028928 7.313231 6.594272 6.225904 6.503658 3.897184 4.185961 4.707592 2.521477 2.801546 2.708241 1.514688 2.116908 4.901822 5.623626 5.594365 4.265657 4.654409 4.533555 5.688532 4.069009 2.553967 0.000000 6.907639 7.150645 6.533187 5.007617 4.623321 5.633139 6.986100 7.041612 8.230333 7.562869 7.433141 7.045021 4.549949 5.119801 5.164826 3.199504 2.926405 3.470951 2.590632 3.482254 4.988872 5.632500 5.644081 4.099330 5.805985 5.515969 6.878918 5.383596 3.113264 1.503472 0.000000 7.839238 8.165454 7.601822 6.080826 5.602179 6.522682 8.071134 8.032584 9.250718 8.484954 8.297968 8.102841 5.599049 6.103985 6.208023 4.118080 3.865638 4.182747 3.511443 4.262437 6.056517 6.699974 6.669710 5.139236 6.519730 6.153704 7.564024 6.021199 4.132393 2.148071 1.090364 0.000000 7.206681 7.220760 6.500430 4.994336 4.950761 6.060450 6.786159 7.034350 8.281819 7.920459 7.778889 7.082138 4.343579 5.004927 4.744835 3.715598 3.370874 4.233778 2.924857 3.845555 4.852339 5.301311 5.633279 3.936763 6.448811 6.275997 7.525501 6.036449 2.879509 2.160259 1.094606 1.762235 0.000000 6.784805 7.069800 6.312077 4.784340 4.327935 5.463574 6.815516 7.126351 8.119934 7.303170 7.420292 6.665884 4.660392 5.357178 5.290714 2.914768 2.324534 3.154318 2.863606 3.867385 4.536122 5.263026 5.026280 3.581548 5.670424 5.235384 6.751037 5.446185 3.412810 2.170590 1.095205 1.762678 1.758977 0.000000 6.365089 6.899536 6.817493 5.496235 4.758458 5.145171 7.423880 6.614612 7.972673 7.140620 6.529018 7.466494 4.853478 4.888543 5.699176 3.474370 3.949637 3.340794 2.469031 2.508887 6.123704 6.858860 6.791514 5.560757 4.875532 4.789407 5.795197 4.066232 3.606632 1.334612 2.480617 2.597529 3.176151 3.243483 0.000000 5.933055 6.559377 6.716868 5.555363 4.745717 4.825101 7.366058 6.208092 7.593924 6.749963 5.928329 7.408586 4.888481 4.683485 5.789128 3.699578 4.416841 3.493493 2.694581 2.263060 6.424591 7.165220 7.082563 6.026427 4.420341 4.506220 5.221967 3.463125 3.877016 2.119902 3.482995 3.682772 4.111207 4.176257 1.086034 0.000000 7.427383 7.981573 7.862782 6.502087 5.760464 6.177806 8.452028 7.693252 9.055877 8.174577 7.574332 8.489254 5.851244 5.930624 6.641744 4.391111 4.718500 4.165900 3.474772 3.592510 7.011866 7.735035 7.663087 6.350178 5.812896 5.623048 6.704517 5.001427 4.515169 2.115445 2.717705 2.373571 3.429461 3.532419 1.084498 1.845079 0.000000 5.379012 5.065235 4.684672 3.510935 3.926448 4.688300 4.819317 4.557898 6.078523 6.330785 5.812519 5.596203 2.153928 2.433748 2.492445 3.462591 3.776537 4.299823 2.157646 2.461312 4.106298 4.344529 5.132920 3.800378 5.423209 5.769534 6.352186 4.934375 1.093526 2.781392 3.379834 4.252927 2.970470 3.961161 3.582211 3.799717 4.405302 0.000000 5.443687 5.147189 4.305923 2.883136 3.373750 4.579750 4.478593 4.986641 6.157156 6.184232 6.145472 4.973988 2.163638 3.051958 2.477774 2.799337 2.612931 3.781238 2.164588 3.050765 2.854510 3.185975 3.836577 2.238843 5.432059 5.525177 6.454282 5.228174 1.094563 2.801487 2.790155 3.837928 2.333929 2.920058 4.036582 4.544886 4.797092 1.750168 0.000000 2.866940 3.413773 2.820941 2.164250 1.123193 1.908701 3.806164 4.105526 4.215700 2.903870 3.810571 2.666270 3.457559 3.832556 4.279192 2.147424 2.392696 2.513414 3.480186 3.769058 2.636463 3.650683 2.420137 2.998763 2.799636 2.707823 3.564971 3.509066 3.916176 4.663935 5.219508 6.158777 5.611795 4.709731 5.556892 5.602240 6.493190 4.954818 4.145428 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;13;16;19;21;25;29;30;31;35;7;8;9;10;11;12;14;15;17;18;20;22;23;24;26;27;28;32;33;34;36;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0C0H0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0C0C0H0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7127,1.3965,-.3046;3.1464,.0801,-.9349;2.6907,-1.0986,-.089;1.1781,-1.1227,.1846;.7116,.2305,.7964;1.3881,1.4409,.3276;2.9705,-2.0354,-.5791;2.7409,.0189,-1.9481;4.233,.0793,-1.042;3.3738,1.6503,.5503;2.8278,2.2677,-.9614;3.2268,-1.0874,.8688;.3884,-1.3466,-1.1229;.7112,-.6116,-1.8718;.6566,-2.3298,-1.5227;-.8161,.3286,.9704;-1.1242,-.438,1.6838;-1.1161,1.2829,1.4072;-1.5351,.1149,-.3768;-1.1821,.896,-1.0674;.9068,-2.2584,1.1795;1.2578,-3.2037,.7585;1.4434,-2.0996,2.12;-.1503,-2.3842,1.415;.8216,2.773,.5874;.283,2.8329,1.5349;1.5608,3.5697,.5038;.0616,2.9378,-.1937;-1.1265,-1.2373,-.9695;-3.0321,.295,-.2322;-3.8019,-.7384,.5423;-4.8475,-.4464,.6446;-3.7793,-1.713,.0444;-3.4011,-.8869,1.5506;-3.6339,1.3488,-.7877;-3.0839,2.0858,-1.3655;-4.7034,1.5048,-.6991;-1.602,-1.3645,-1.946;-1.5016,-2.0491,-.3384;1.1521,.2852,1.8282; 0.9605186 0.4390289 0.3587347 1 -586.284427304 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=1908187596. 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= 1.52D+02 6.69D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.23D+00 7.63D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.57D-02 4.15D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.30D-04 1.26D-03. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.49D-07 2.82D-05. 87 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.44D-10 9.39D-07. 5 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.49D-13 3.82D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.00D-09 XBig12= 1.35D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 694 with 123 vectors. Isotropic polarizability for W= 0.000000 154.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4004.200S 2025-11-19T01:24:58.000 -10.53228 -10.43976 -10.43468 -10.42943 -10.40957 -10.39482 -10.39406 -10.38194 -10.38118 -10.37173 -10.36249 -10.36158 -10.36115 -10.33760 -10.33658 -1.07606 -1.00369 -0.97882 -0.95092 -0.91502 -0.89831 -0.87397 -0.84859 -0.81007 -0.79770 -0.78295 -0.74155 -0.73505 -0.68647 -0.66300 -0.65460 -0.64467 -0.63672 -0.62367 -0.60528 -0.59682 -0.58524 -0.57891 -0.57302 -0.56681 -0.56132 -0.54848 -0.53962 -0.53247 -0.52328 -0.52113 -0.51242 -0.50347 -0.49108 -0.48604 -0.48090 -0.47247 -0.46584 -0.45059 -0.44584 -0.43643 -0.36164 -0.27110 -0.07919 -0.06950 -0.04081 -0.03945 -0.02930 -0.01874 -0.01443 0.00575 0.00973 0.01464 0.01990 0.02715 0.03331 0.03955 0.04556 0.05013 0.05762 0.05831 0.06534 0.06718 0.07378 0.07890 0.08168 0.08510 0.09068 0.10103 0.10704 0.12111 0.12567 0.12849 0.13291 0.14001 0.14663 0.15997 0.16159 0.17329 0.17951 0.18243 0.19763 0.21548 0.23883 0.29542 0.35233 0.36113 0.36839 0.38578 0.38778 0.39287 0.40464 0.41151 0.42663 0.42770 0.44701 0.46123 0.47846 0.49610 0.50190 0.51064 0.51978 0.53144 0.53955 0.54116 0.54989 0.56340 0.56924 0.58444 0.58990 0.59838 0.60420 0.61129 0.62497 0.63534 0.65274 0.65569 0.67150 0.67914 0.68221 0.68639 0.70089 0.72470 0.72871 0.73289 0.74196 0.74647 0.74751 0.75282 0.75934 0.77074 0.77355 0.78227 0.79154 0.79517 0.80309 0.81084 0.81374 0.82036 0.83195 0.83662 0.84088 0.85297 0.86165 0.87665 0.88831 0.89739 0.90487 0.91703 0.92816 0.94593 0.98310 0.98572 1.01200 1.02525 1.05951 1.07415 1.10131 1.14023 1.15179 1.17096 1.19232 1.20609 1.21378 1.22776 1.27216 1.28835 1.29795 1.34040 1.38100 1.39254 1.42942 1.43454 1.46624 1.46895 1.48236 1.49789 1.51814 1.52904 1.54593 1.57357 1.57759 1.60596 1.62129 1.64949 1.66353 1.67900 1.68950 1.70477 1.70961 1.71851 1.72918 1.73453 1.74477 1.74786 1.76660 1.77667 1.78392 1.79275 1.80139 1.81538 1.82300 1.83027 1.84815 1.86482 1.86798 1.88304 1.90398 1.91083 1.92112 1.93514 1.94111 1.95364 1.95503 1.96572 1.97497 1.98505 1.99012 2.00096 2.00503 2.01481 2.01765 2.02603 2.04421 2.04657 2.06611 2.07594 2.08745 2.10018 2.10763 2.11301 2.13167 2.14580 2.15215 2.17821 2.18366 2.19833 2.20523 2.22685 2.22979 2.24237 2.25580 2.27921 2.29221 2.29764 2.31032 2.32836 2.35101 2.35378 2.36689 2.38280 2.38676 2.41396 2.42366 2.44888 2.45471 2.47405 2.48391 2.48541 2.51661 2.52489 2.53404 2.54800 2.55823 2.58116 2.58588 2.58768 2.60173 2.62172 2.62753 2.62960 2.64061 2.64961 2.66095 2.67963 2.69364 2.71209 2.71306 2.73720 2.74377 2.75792 2.75990 2.78260 2.78433 2.79127 2.80470 2.81742 2.82002 2.83377 2.84887 2.85909 2.88749 2.90321 2.94351 3.00318 3.05537 3.11098 3.12331 3.13326 3.18682 3.21165 3.21449 3.23843 3.24171 3.25727 3.27273 3.29375 3.30598 3.32011 3.33466 3.35397 3.36581 3.36997 3.38350 3.40076 3.40631 3.43211 3.44104 3.49572 3.53141 4.03471 4.14385 4.20422 4.25684 4.30620 4.38361 4.40578 4.42361 4.49237 4.56376 4.57876 4.60548 4.70590 4.71419 4.74683 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 H C H H C H H C H C H H H C H H H C C C H H H C H H H H H -0.342589 -0.275005 -0.250280 -0.040335 -0.201736 0.237805 0.173647 0.175903 0.184086 0.238644 0.216825 0.143918 -0.237199 0.124727 0.162618 -0.246335 0.170586 0.152897 -0.172997 0.109843 -0.389366 0.166928 0.144165 0.151449 -0.477111 0.220663 0.206286 0.239960 -0.249498 0.150333 -0.448978 0.166841 0.161529 0.140254 -0.334868 0.120537 0.151495 0.169089 0.148938 0.236333 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 13 16 19 21 25 29 30 31 35 C C C C C C C C C C C C C C C 0.112880 0.084984 0.067284 -0.040335 0.034597 0.237805 0.050146 0.077147 -0.063154 0.073175 0.189798 0.068529 0.150333 0.019648 -0.062836 1.00000 185.363 -2.234 156.458 -0.452 -6.949 121.530 231.828 -3.228 224.385 0.765 -16.328 190.089 -0.0007 -0.0002 0.0004 0.8870 3.5830 12.4032 35.1908 55.5717 80.9830 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 35.1629 55.5634 80.9730 103.7992 153.1699 173.5323 188.5472 200.0908 221.5492 237.1216 267.4101 282.4637 315.3908 340.9066 354.9714 391.8953 399.9329 422.7947 444.4083 463.0536 480.2217 501.8227 508.6480 549.8204 580.8967 607.3643 671.0010 734.0128 737.5997 773.7786 800.1910 846.2080 871.4381 888.5923 899.4450 924.2850 934.3311 942.1715 953.1930 981.0432 993.8132 999.6435 1001.9734 1019.0123 1043.6764 1050.5353 1054.0176 1066.4744 1073.7108 1094.7571 1102.6180 1122.0998 1155.3762 1180.9246 1183.4431 1212.8475 1238.5514 1254.1309 1261.3630 1281.4325 1290.3179 1302.1833 1317.6415 1329.2577 1335.6078 1353.1496 1367.5074 1372.9255 1381.4473 1384.3539 1393.1055 1402.7136 1425.2304 1429.5345 1433.5259 1435.6376 1456.7766 1466.3503 1487.5016 1492.8311 1497.0793 1499.2842 1505.0273 1507.4406 1512.4406 1516.7270 1522.4011 1531.5588 1743.9942 2844.2937 2963.7352 3017.6495 3034.9702 3052.3638 3060.6996 3065.0835 3076.8435 3088.8102 3090.2266 3108.1274 3118.1909 3119.0784 3127.8886 3130.7046 3138.0114 3139.5312 3155.2056 3156.9445 3164.8898 3177.0630 3179.1212 3182.1040 3201.9126 3270.4042 2.5949 3.2126 3.0293 2.0311 2.9826 1.1311 1.2047 2.0535 1.4939 2.9515 2.0694 1.7061 1.8577 2.3341 2.0638 2.3645 2.2794 2.4816 2.6060 2.5594 2.2741 2.6640 2.4412 2.5303 2.5343 3.0001 2.3257 1.3938 1.4127 2.3434 1.8804 1.9107 1.6872 1.8428 2.2864 1.8819 1.5445 1.5017 1.3323 1.5977 1.5406 1.3989 1.5178 1.6886 1.8089 1.7039 1.7367 1.8742 1.5158 1.5611 1.6224 2.6348 2.0801 2.4037 1.6499 1.8722 1.9755 1.5109 1.5131 1.4951 1.4567 1.3380 2.3765 1.6636 1.3894 1.3857 1.1867 1.3294 1.4145 1.5640 1.4943 1.5130 1.7612 1.3317 1.4094 1.2769 1.5218 1.1884 1.0760 1.1183 1.0915 1.0932 1.0961 1.0682 1.1079 1.0857 1.0702 1.0749 5.2918 1.0738 1.0722 1.0827 1.0531 1.0654 1.0677 1.0399 1.0406 1.0625 1.0834 1.0664 1.0767 1.0811 1.0985 1.0960 1.0775 1.1038 1.1006 1.1039 1.1038 1.0998 1.0631 1.0999 1.1071 1.1155 0.0019 0.0058 0.0117 0.0129 0.0412 0.0201 0.0252 0.0484 0.0432 0.0978 0.0872 0.0802 0.1089 0.1598 0.1532 0.2140 0.2148 0.2614 0.3032 0.3233 0.3090 0.3953 0.3721 0.4507 0.5039 0.6521 0.6170 0.4424 0.4528 0.8267 0.7094 0.8061 0.7549 0.8573 1.0898 0.9472 0.7944 0.7854 0.7132 0.9060 0.8965 0.8236 0.8978 1.0331 1.1609 1.1079 1.1368 1.2560 1.0296 1.1023 1.1622 1.9546 1.6360 1.9750 1.3614 1.6226 1.7855 1.4001 1.4184 1.4465 1.4290 1.3367 2.4310 1.7319 1.4603 1.4949 1.3075 1.4763 1.5904 1.7660 1.7086 1.7539 2.1078 1.6034 1.7065 1.5506 1.9028 1.5055 1.4027 1.4683 1.4413 1.4478 1.4628 1.4302 1.4932 1.4715 1.4614 1.4855 9.4829 5.1181 5.5489 5.8087 5.7153 5.8483 5.8933 5.7559 5.8044 5.9726 6.0955 6.0697 6.1682 6.1968 6.3321 6.3289 6.2515 6.4102 6.4557 6.4818 6.5143 6.5403 6.3303 6.5617 6.6874 7.0296 0.4860 0.5474 0.8499 0.5031 0.8784 0.3448 2.3283 0.6177 0.1936 0.2105 0.4271 0.2106 0.2768 2.1866 2.5032 2.2067 0.8832 0.4674 0.2215 2.2255 11.2376 4.0445 1.6033 11.4116 7.5813 4.5380 2.5360 0.9201 1.4082 2.5361 0.7056 6.6211 1.7606 3.2130 3.9949 11.3880 21.4336 12.6960 40.0360 4.6070 5.3335 3.2784 4.7699 6.2092 0.9238 2.7102 6.2493 7.8467 0.5798 10.0011 1.6075 6.7735 11.4642 3.0103 12.0669 6.7453 4.4355 7.1277 5.5708 32.5430 6.1629 1.3426 3.9469 20.7558 9.9208 67.6916 37.1368 21.0988 1.0701 4.1308 3.7026 1.2252 46.4997 2.8328 11.0779 6.7568 6.6595 1.8052 2.6625 3.5089 14.8050 17.2606 10.4181 15.9296 13.8085 16.9911 12.5661 13.1734 13.0961 43.2863 43.7930 23.2852 22.6862 21.7368 13.6351 12.1576 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