Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 10-Feb-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 (6D, 7F) 6-31G(d) RmPW1PW91 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=5) freq mpw1pw91/6-31g(d) nosymm 180.16049999999996 1 1 AuxInfo=1/0/N:20,33,1,25,12,7,11,15,8,31,6,17,10,16,5/E:(3,4)/CRV:6.3,7.3,10.3,13.3,14.3/rA:40nCHHHCCC3CHC3C3CHHCC3CHHCHHHHCHHHHHC3HCHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s15;s5;s17;s17;s10;s20;s20;s20;s6;s5;s25;s25;s25;s11;s8;s16s17;s31;s16;s33;s33;s33;s15;s15;s6;s7;/rC:-3.8935,.2744,-.6725;-4.4852,.998,-.1047;-3.6935,.707,-1.6581;-4.5108,-.6181,-.8119;-2.5979,-.0547,.0721;-1.7305,-.9748,-.8078;-.442,-1.3765,-.2479;.6845,-1.9307,-1.0293;.5906,-3.0295,-.9615;1.9593,-1.4407,-.3619;2.3928,-.2482,-.7799;3.1499,.756,.0162;3.9359,.331,.6439;3.617,1.5074,-.6247;2.0788,1.4131,.9572;.7494,1.6338,.2983;-1.7717,1.236,.2826;-1.7754,1.8118,-.6471;-2.288,1.8543,1.0289;2.4641,-2.2151,.8146;2.7745,-3.2187,.501;3.3243,-1.7358,1.2838;1.6991,-2.3556,1.5891;-2.26,-1.9446,-.9175;-2.9422,-.7185,1.4096;-3.6005,-.066,1.9896;-2.0692,-.9239,2.037;-3.4736,-1.6629,1.2555;1.9064,.1635,-1.6646;.6244,-1.6572,-2.0857;-.3713,.9765,.741;-.2609,.4386,1.6816;.7238,2.6402,-.8097;.4909,3.6277,-.39;1.6957,2.7306,-1.2999;-.0318,2.432,-1.5693;2.4678,2.3808,1.3014;1.9537,.7738,1.8349;-1.6142,-.5872,-1.826;-.4161,-1.6076,.8139; /home/william/g16/g16 Output=/home/william/Working/P01/g16_here/pentalene/ts_pentalene_r.log nprocshared=8 mem=16GB chk=ts_pentalene_r.chk # opt=(calcfc,ts,noeigen,maxstep=5) freq mpw1pw91/6-31g(d) nosymm 1/5=1,8=5,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=5,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=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 7/30=1/1,2,3,16 1/5=1,8=5,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts1-c3 cation [4+5] mpw 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 1 1 1 1 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33 2 3 4 5 6 17 25 7 24 39 8 40 9 10 30 11 20 12 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36 1.0936 1.0948 1.0941 1.5302 1.5404 1.5468 1.5323 1.4613 1.1104 1.0957 1.4788 1.087 1.1048 1.5201 1.0928 1.3359 1.4962 1.4885 1.0903 1.092 1.0924 1.5699 1.5 1.0983 1.093 1.3725 1.497 1.0936 1.0982 1.4962 1.0963 1.0909 1.0977 1.0934 1.0946 1.0945 1.0891 1.098 1.0923 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 8 7 7 7 9 9 10 8 8 11 10 10 12 11 11 11 13 13 14 12 12 12 16 16 37 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 16 16 17 16 16 16 34 34 35 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 33 33 33 33 33 33 3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 40 40 9 10 30 10 30 30 11 20 20 12 29 29 13 14 15 14 15 15 16 37 38 37 38 38 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 17 32 32 34 35 36 35 36 36 107.7489 107.4946 110.352 108.1024 111.6129 111.3618 109.1032 109.8137 109.123 105.9825 111.4915 111.2695 116.2233 108.0399 112.2906 102.6029 111.0824 105.5269 124.914 116.9807 114.734 105.9936 106.6216 112.0299 111.4019 107.6714 112.9437 114.9919 117.4728 126.7675 126.8695 116.5016 113.9585 114.2644 111.5786 104.8287 107.2864 108.0276 110.8229 113.7613 108.3613 108.336 108.7827 109.7138 107.7103 120.7603 116.0513 123.1399 108.7792 108.1303 113.3855 106.2392 110.7912 109.2355 110.1481 112.1377 112.7018 107.5818 106.3802 107.5936 109.8679 113.7265 111.1002 106.7389 107.2959 107.8219 125.6155 115.6161 116.4278 108.9821 111.8723 113.4981 106.6102 106.9063 108.6301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 24 24 39 39 6 6 6 40 40 40 7 7 9 9 30 30 8 8 20 20 8 8 8 11 11 11 10 10 10 29 29 29 11 11 11 13 13 13 14 14 14 12 12 37 37 38 38 15 15 33 33 15 15 15 31 31 31 5 5 18 18 19 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 31 31 31 31 33 33 33 33 33 33 31 31 31 31 31 31 6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 40 8 40 8 40 9 10 30 9 10 30 11 20 11 20 11 20 12 29 12 29 21 22 23 21 22 23 13 14 15 13 14 15 16 37 38 16 37 38 16 37 38 31 33 31 33 31 33 17 32 17 32 34 35 36 34 35 36 16 32 16 32 16 32 -174.9575 -59.2032 63.0069 -55.1759 60.5784 -177.2115 65.7433 -178.5024 -56.2923 179.3939 -66.0095 49.9528 61.2077 175.8042 -68.2334 -60.0113 54.5853 170.5476 -44.1656 70.804 -167.9118 73.5475 -171.4829 -50.1987 -165.0906 -50.1209 71.1633 -56.4336 -175.9939 62.1396 -177.0168 63.4229 -58.4436 64.8957 -54.6646 -176.5311 -162.5298 39.3603 79.8338 -78.2762 -32.5105 169.3796 -94.678 146.5243 22.4919 63.8647 -54.933 -178.9654 -87.1682 83.4829 157.6277 -31.7212 36.298 -153.0509 149.5992 -10.6458 -20.0358 179.7191 65.7478 -174.475 -52.8795 -124.8433 -5.0661 116.5294 42.1993 164.1227 -75.8674 -157.1302 -35.2068 84.8031 -38.7919 -159.9093 83.4967 -161.0148 77.8678 -38.7263 81.7205 -39.3969 -155.991 115.9286 -66.5251 -123.1896 54.3567 -5.5969 171.9494 171.9848 10.0664 -5.3824 -167.3008 -90.6382 26.9964 150.3564 86.8436 -155.5218 -32.1618 138.7085 -59.5029 16.0688 177.8573 -100.6299 61.1586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 40 1.00e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00934 0.00047 0.00164 0.00196 0.00302 0.00333 0.00388 0.00628 0.00714 0.00785 0.01157 0.01491 0.01549 0.01773 0.02172 0.02285 0.02757 0.03362 0.03827 0.03977 0.04258 0.04335 0.04384 0.04409 0.04606 0.04624 0.04671 0.04734 0.04876 0.04988 0.05445 0.05478 0.05707 0.05787 0.05955 0.05979 0.06286 0.06526 0.06927 0.07194 0.07586 0.07845 0.07892 0.08061 0.08834 0.09503 0.10680 0.10964 0.11893 0.12273 0.12435 0.12497 0.12720 0.12914 0.13166 0.13205 0.13559 0.13736 0.14153 0.14371 0.14828 0.14931 0.15289 0.15407 0.16025 0.16661 0.17367 0.17833 0.18558 0.18722 0.19759 0.20327 0.21398 0.23576 0.25131 0.26589 0.27069 0.27936 0.29150 0.29880 0.31213 0.31610 0.31833 0.32519 0.33099 0.33236 0.33581 0.33755 0.33804 0.33894 0.34278 0.34385 0.34472 0.34648 0.34690 0.34740 0.34831 0.34847 0.34885 0.35011 0.35049 0.35259 0.35302 0.35371 0.35465 0.35523 0.35719 0.35773 0.35910 0.36226 0.37020 0.37270 0.53158 0.63493 1.110112783e-11 0.00000000e+00 Linear search 1 2 0.00018017 0.00000002 0.00000001 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 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 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 2.06672 2.06880 2.06753 2.89142 2.91117 2.92365 2.89580 2.76112 2.09861 2.07067 2.79444 2.05412 2.08759 2.87314 2.06514 2.52478 2.82766 2.81265 2.06030 2.06371 2.06427 2.96746 2.83445 2.07546 2.06558 2.59285 2.82930 2.06648 2.07518 2.82697 2.07157 2.06138 2.07424 2.06626 2.06873 2.06843 2.05817 2.07487 2.06412 2.06240 1.88048 1.87604 1.92590 1.88646 1.94805 1.94413 1.90474 1.91631 1.90449 1.85114 1.94522 1.94119 2.02929 1.88507 1.96104 1.78934 1.93921 1.84082 2.18070 2.04130 2.00268 1.85133 1.85911 1.95518 1.94482 1.87988 1.97072 2.00737 2.05033 2.21185 2.21397 2.03360 1.98979 1.99426 1.94696 1.83135 1.87202 1.88526 1.93364 1.98576 1.88999 1.89201 1.89845 1.91544 1.87925 2.10872 2.02442 2.14931 1.89922 1.88665 1.98052 1.85369 1.93297 1.90597 1.92284 1.95651 1.96686 1.87790 1.85709 1.87771 1.91736 1.98527 1.93945 1.86272 1.87278 1.88139 2.19023 2.01954 2.03323 1.90337 1.95127 1.98049 1.86084 1.86631 1.89590 -3.05337 -1.03127 1.10043 -0.96294 1.05915 -3.09233 1.14751 -3.11358 -0.98187 3.13235 -1.15247 0.87059 1.06894 3.06730 -1.19283 -1.04621 0.95215 2.97520 -0.76648 1.23953 -2.92694 1.28924 -2.98793 -0.87121 -2.87619 -0.87018 1.24653 -0.98615 -3.07268 1.08358 -3.09092 1.10574 -1.02118 1.13049 -0.95604 -3.08296 -2.84217 0.68040 1.38913 -1.37148 -0.56999 2.95258 -1.65879 2.55060 0.38778 1.10924 -0.96455 -3.12737 -1.52018 1.45682 2.75143 -0.55475 0.63299 -2.67320 2.61301 -0.18677 -0.34620 3.13720 1.14091 -3.05163 -0.93020 -2.18702 -0.09638 2.02506 0.73901 2.86595 -1.32255 -2.73712 -0.61018 1.48450 -0.67478 -2.78773 1.46132 -2.80881 1.36143 -0.67270 1.42874 -0.68420 -2.71834 2.02355 -1.15808 -2.15143 0.95013 -0.09960 3.00195 3.00145 0.17269 -0.09715 -2.92592 -1.58136 0.47198 2.62363 1.51917 -2.71068 -0.55903 2.40967 -1.04693 0.26772 3.09431 -1.76766 1.05892 -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 -0.00000 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 -0.00016 -0.00016 -0.00018 -0.00016 -0.00016 -0.00018 0.00009 0.00008 0.00009 0.00012 0.00011 0.00012 0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 -0.00011 -0.00024 -0.00024 -0.00026 -0.00026 -0.00024 -0.00025 2.06672 2.06880 2.06753 2.89142 2.91117 2.92367 2.89580 2.76112 2.09862 2.07067 2.79444 2.05412 2.08758 2.87314 2.06514 2.52478 2.82766 2.81265 2.06030 2.06371 2.06427 2.96746 2.83445 2.07546 2.06558 2.59284 2.82931 2.06648 2.07518 2.82698 2.07156 2.06139 2.07424 2.06626 2.06873 2.06843 2.05817 2.07487 2.06411 2.06240 1.88048 1.87604 1.92590 1.88646 1.94805 1.94414 1.90474 1.91630 1.90449 1.85117 1.94521 1.94117 2.02929 1.88507 1.96106 1.78933 1.93920 1.84080 2.18069 2.04131 2.00269 1.85135 1.85908 1.95518 1.94482 1.87990 1.97071 2.00739 2.05034 2.21184 2.21394 2.03361 1.98981 1.99425 1.94696 1.83137 1.87201 1.88526 1.93364 1.98576 1.88999 1.89202 1.89844 1.91544 1.87924 2.10873 2.02442 2.14930 1.89922 1.88664 1.98054 1.85369 1.93296 1.90596 1.92284 1.95650 1.96686 1.87790 1.85710 1.87770 1.91736 1.98527 1.93945 1.86271 1.87278 1.88138 2.19021 2.01954 2.03324 1.90338 1.95127 1.98049 1.86085 1.86631 1.89589 -3.05337 -1.03124 1.10045 -0.96295 1.05919 -3.09231 1.14751 -3.11354 -0.98186 3.13237 -1.15245 0.87059 1.06894 3.06730 -1.19284 -1.04621 0.95216 2.97519 -0.76631 1.23969 -2.92678 1.28943 -2.98775 -0.87104 -2.87601 -0.87000 1.24671 -0.98614 -3.07266 1.08360 -3.09089 1.10577 -1.02115 1.13049 -0.95604 -3.08296 -2.84229 0.68027 1.38900 -1.37162 -0.57009 2.95247 -1.65894 2.55046 0.38767 1.10910 -0.96469 -3.12748 -1.52019 1.45681 2.75141 -0.55478 0.63295 -2.67324 2.61304 -0.18677 -0.34616 3.13721 1.14075 -3.05179 -0.93038 -2.18718 -0.09654 2.02488 0.73910 2.86603 -1.32246 -2.73701 -0.61007 1.48462 -0.67477 -2.78770 1.46135 -2.80879 1.36146 -0.67267 1.42876 -0.68417 -2.71830 2.02356 -1.15807 -2.15142 0.95013 -0.09961 3.00195 3.00140 0.17264 -0.09721 -2.92596 -1.58147 0.47187 2.62351 1.51906 -2.71078 -0.55915 2.40943 -1.04717 0.26747 3.09405 -1.76790 1.05868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000808 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.742495e-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 1 1 1 1 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33 2 3 4 5 6 17 25 7 24 39 8 40 9 10 30 11 20 12 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36 1.0937 1.0948 1.0941 1.5301 1.5405 1.5471 1.5324 1.4611 1.1105 1.0958 1.4788 1.087 1.1047 1.5204 1.0928 1.3361 1.4963 1.4884 1.0903 1.0921 1.0924 1.5703 1.4999 1.0983 1.0931 1.3721 1.4972 1.0935 1.0981 1.496 1.0962 1.0908 1.0976 1.0934 1.0947 1.0946 1.0891 1.098 1.0923 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 8 7 7 7 9 9 10 8 8 11 10 10 12 11 11 11 13 13 14 12 12 12 16 16 37 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 16 16 17 16 16 16 34 34 35 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 33 33 33 33 33 33 3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 40 40 9 10 30 10 30 30 11 20 20 12 29 29 13 14 15 14 15 15 16 37 38 37 38 38 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 17 32 32 34 35 36 35 36 36 107.7438 107.4894 110.3458 108.0863 111.615 111.3907 109.1334 109.7964 109.1193 106.0623 111.4529 111.2218 116.2695 108.0065 112.3595 102.5216 111.1084 105.471 124.9447 116.9579 114.7453 106.0734 106.5194 112.0235 111.43 107.7092 112.9138 115.0141 117.4755 126.7297 126.851 116.5168 114.0064 114.2625 111.5525 104.9285 107.2586 108.0176 110.7894 113.7754 108.2886 108.4042 108.7732 109.7466 107.673 120.8207 115.9905 123.1465 108.8173 108.0972 113.4752 106.2086 110.7508 109.204 110.1705 112.0999 112.6929 107.5955 106.4034 107.5847 109.8565 113.7473 111.1221 106.7258 107.3022 107.7954 125.4907 115.7109 116.4955 109.0548 111.7997 113.474 106.6185 106.9318 108.6268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 24 24 39 39 6 6 6 40 40 40 7 7 9 9 30 30 8 8 20 20 8 8 8 11 11 11 10 10 10 29 29 29 11 11 11 13 13 13 14 14 14 12 12 37 37 38 38 15 15 33 33 15 15 15 31 31 31 5 5 18 18 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 31 31 31 31 33 33 33 33 33 33 31 31 31 31 31 6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 40 8 40 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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 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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5.928554 5.290973 0.000000 4.223132 4.916662 4.711798 4.515691 2.777286 2.180926 1.086994 2.171161 2.486738 2.656636 3.505391 4.354559 4.771950 5.296734 3.925307 3.482505 3.192789 3.960944 3.936223 2.943205 3.582033 3.775701 2.373545 2.552387 2.741612 3.725342 2.164152 3.090138 3.832772 3.081084 2.586108 2.232299 4.682755 5.446823 5.259229 4.695714 4.951928 3.522757 3.073231 0.000000 0.8828343 0.4473563 0.3553885 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=730649934. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 9.94D-02 1.15D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 6.26D-03 2.34D-02. 117 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.79D-05 8.48D-04. 117 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.01D-07 4.55D-05. 117 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.29D-10 9.35D-07. 79 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.14D-13 2.71D-08. 1 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.77D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 665 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 1 1 1 6 6 6 6 1 6 6 6 1 1 6 6 6 1 1 6 1 1 1 1 6 1 1 1 1 1 6 1 6 1 1 1 1 1 1 1 0.000084151 -0.000001539 0.000033996 -0.000012056 0.000012679 0.000008157 -0.000021119 -0.000036258 0.000042412 -0.000022725 0.000013494 -0.000030404 -0.000203002 0.000112799 -0.000112972 0.000100747 -0.000083478 -0.000006054 0.000053283 0.000134449 -0.000010445 -0.000054246 -0.000104712 0.000021276 -0.000024102 -0.000012222 -0.000031105 0.000133601 0.000003454 -0.000123532 -0.000012717 0.000063784 -0.000000751 0.000010146 0.000005856 -0.000066153 0.000033183 0.000025581 -0.000011510 -0.000009736 -0.000017295 0.000026658 -0.000027725 0.000008228 -0.000048174 -0.000318100 -0.000021095 0.000167447 0.000150074 0.000037196 0.000011849 0.000063377 0.000074823 0.000028211 0.000018209 0.000007427 -0.000001646 0.000016806 -0.000058570 0.000100049 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0.41591 0.42105 0.42926 0.43955 0.45548 0.47107 0.49015 0.50125 0.50379 0.52321 0.53201 0.54379 0.55220 0.56076 0.56427 0.57373 0.58133 0.59041 0.59742 0.62528 0.62719 0.63560 0.64505 0.65026 0.65653 0.67778 0.68539 0.69751 0.70559 0.71749 0.72486 0.73967 0.74741 0.75052 0.76046 0.76819 0.77886 0.78932 0.79239 0.79734 0.80299 0.80544 0.80701 0.81252 0.81603 0.82309 0.83356 0.83871 0.84467 0.85576 0.86792 0.87875 0.88121 0.89137 0.90238 0.90875 0.93128 0.93823 0.94350 0.95940 0.97722 1.01275 1.01835 1.06630 1.10280 1.12096 1.14231 1.15294 1.21349 1.22509 1.27083 1.27808 1.29852 1.33054 1.37782 1.38196 1.38971 1.40213 1.43471 1.45066 1.46170 1.48857 1.49808 1.53420 1.56356 1.60169 1.60904 1.65007 1.66513 1.68275 1.68889 1.69950 1.71323 1.73331 1.73977 1.75625 1.76528 1.77168 1.79144 1.80847 1.82304 1.83270 1.83472 1.87275 1.87790 1.89415 1.89803 1.90978 1.94945 1.95529 1.96330 1.96885 1.99335 2.00388 2.03772 2.05024 2.07321 2.08152 2.10894 2.12262 2.14173 2.15170 2.15488 2.16514 2.17517 2.17871 2.20031 2.22029 2.23382 2.25213 2.28161 2.29910 2.31078 2.35006 2.35203 2.37593 2.39752 2.40532 2.43428 2.45779 2.49388 2.52049 2.56454 2.58028 2.60247 2.63310 2.68010 2.70610 2.72873 2.76769 2.78661 2.90712 2.92147 3.98089 4.03941 4.07139 4.14480 4.17676 4.20490 4.22220 4.26275 4.30176 4.31256 4.37520 4.43111 4.52056 4.58681 4.60961 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C H H H C C C C H C C C H H C C C H H C H H H H C H H H H H C H C H H H H H H H -0.522439 0.204232 0.185943 0.195980 -0.001925 -0.382661 0.007812 -0.459854 0.251441 0.144608 -0.177586 -0.391005 0.221428 0.210484 -0.403728 0.196587 -0.348101 0.191615 0.223009 -0.597442 0.221687 0.213219 0.186423 0.261284 -0.537876 0.213307 0.173296 0.197881 0.176769 0.236249 -0.256423 0.197721 -0.602696 0.242096 0.213860 0.208081 0.230963 0.201376 0.226999 0.247385 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 248.255 46.262 308.779 4.721 11.493 194.888 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5351 -0.9444 -0.2950 1.1248 -68.7626 -71.8720 -85.0261 3.6739 2.6280 0.2011 6.4577 3.3482 -9.8059 3.6739 2.6280 0.2011 -6.2714 -3.7955 -4.8568 11.4696 4.5720 10.8633 -0.2831 -0.6836 -5.6796 -5.4284 -2592.5988 -1151.7117 -501.4579 37.5559 23.2946 17.5105 3.5961 -0.2988 -3.4417 -625.3858 -537.3634 -292.7529 -4.1124 4.2401 5.8211 0 -586.2052034 9.196E-9 1.698E-6 4.8011182,2.4893188,-7.290437,2.7314803,1.9538903,0.1494944 C01 [X(C15H25)] -0.1665225 -0.3742426 -0.1280938 0.000000143 -0.000001801 -0.000001537 -0.000000541 -0.000002482 -0.000000751 0.000000378 -0.000000514 -0.000000733 0.000000762 -0.000001931 -0.000002088 -0.000000363 0.000000405 -0.000003230 0.000000569 -0.000002387 -0.000002079 0.000003026 0.000000752 0.000000270 0.000001072 0.000000291 -0.000002325 0.000002364 0.000001578 -0.000002309 -0.000001222 0.000000168 -0.000000066 0.000000914 0.000004198 0.000000058 -0.000000588 0.000002184 0.000001969 -0.000000385 0.000001421 0.000001688 -0.000000620 0.000002784 0.000002794 -0.000000238 0.000000796 0.000002129 -0.000000791 -0.000000485 0.000002448 -0.000002688 0.000000268 0.000003691 -0.000000878 0.000000445 0.000001236 -0.000001439 -0.000002338 0.000000845 0.000000894 -0.000000037 -0.000000128 0.000001807 0.000001529 -0.000001590 0.000000909 0.000001019 -0.000000289 0.000001085 0.000000518 -0.000001557 0.000001470 -0.000000161 -0.000002528 -0.000000638 -0.000002791 -0.000001847 -0.000000590 -0.000003685 -0.000001423 -0.000000300 -0.000003813 -0.000000529 0.000000434 -0.000003105 -0.000002710 0.000001012 0.000002119 0.000000390 0.000001842 0.000002388 -0.000001241 0.000000516 -0.000002424 -0.000001288 -0.000000769 -0.000000155 0.000000115 -0.000001162 0.000000868 0.000002362 -0.000001932 0.000000913 0.000003375 -0.000001378 0.000002427 0.000003163 -0.000001506 0.000001418 0.000001810 -0.000002039 0.000000569 0.000002859 -0.000000597 0.000000064 0.000001633 0.000001076 0.000000343 -0.000001045 0.000000394 -0.000001355 -0.000001541 180.16049999999996 AuxInfo=1/0/N:20,33,1,25,12,7,11,15,8,31,6,17,10,16,5/E:(3,4)/CRV:6.3,7.3,10.3,13.3,14.3/rA:40nCHHHCCC3CHC3C3CHHCC3CHHCHHHHCHHHHHC3HCHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s15;s5;s17;s17;s10;s20;s20;s20;s6;s5;s25;s25;s25;s11;s8;s16s17;s31;s16;s33;s33;s33;s15;s15;s6;s7;/rC:-3.8898,.2807,-.6742;-4.4822,1.0019,-.1041;-3.6868,.7183,-1.657;-4.508,-.6102,-.8203;-2.5965,-.0536,.0719;-1.7271,-.9698,-.8101;-.4412,-1.3773,-.2487;.6849,-1.9348,-1.0284;.5918,-3.0333,-.9575;1.9589,-1.4412,-.3614;2.3915,-.2492,-.7822;3.1489,.7566,.0115;3.9372,.3331,.6375;3.6138,1.5076,-.6313;2.0804,1.4152,.9552;.7481,1.6324,.3014;-1.7712,1.236,.2936;-1.7756,1.8208,-.6304;-2.2882,1.8469,1.0455;2.4629,-2.2104,.819;2.7681,-3.2174,.5115;3.3262,-1.7314,1.2828;1.6991,-2.3419,1.5963;-2.2572,-1.9387,-.9258;-2.9451,-.725,1.4045;-3.6036,-.0748,1.987;-2.074,-.9357,2.0332;-3.4776,-1.6678,1.2439;1.9063,.1595,-1.6689;.6255,-1.6637,-2.0854;-.3703,.976,.7496;-.2573,.4378,1.6897;.719,2.6332,-.8118;.4892,3.6237,-.3975;1.6893,2.7187,-1.3059;-.0394,2.421,-1.5674;2.4703,2.3845,1.2937;1.9601,.7799,1.8365;-1.6077,-.5787,-1.8267;-.4182,-1.6089,.813; Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 RmPW1PW91 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d) 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:20,33,1,25,12,7,11,15,8,31,6,17,10,16,5/E:(3,4)/CRV:6.3,7.3,10.3,13.3,14.3/rA:40nCHHHCCC3CHC3C3CHHCC3CHHCHHHHCHHHHHC3HCHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s15;s5;s17;s17;s10;s20;s20;s20;s6;s5;s25;s25;s25;s11;s8;s16s17;s31;s16;s33;s33;s33;s15;s15;s6;s7;/rC:-3.8898,.2807,-.6742;-4.4822,1.0019,-.1041;-3.6868,.7183,-1.657;-4.508,-.6102,-.8203;-2.5965,-.0536,.0719;-1.7271,-.9698,-.8101;-.4412,-1.3773,-.2487;.6849,-1.9348,-1.0284;.5918,-3.0333,-.9575;1.9589,-1.4412,-.3614;2.3915,-.2492,-.7822;3.1489,.7566,.0115;3.9372,.3331,.6375;3.6138,1.5076,-.6313;2.0804,1.4152,.9552;.7481,1.6324,.3014;-1.7712,1.236,.2936;-1.7756,1.8208,-.6304;-2.2882,1.8469,1.0455;2.4629,-2.2104,.819;2.7681,-3.2174,.5115;3.3262,-1.7314,1.2828;1.6991,-2.3419,1.5963;-2.2572,-1.9387,-.9258;-2.9451,-.725,1.4045;-3.6036,-.0748,1.987;-2.074,-.9357,2.0332;-3.4776,-1.6678,1.2439;1.9063,.1595,-1.6689;.6255,-1.6637,-2.0854;-.3703,.976,.7496;-.2573,.4378,1.6897;.719,2.6332,-.8118;.4892,3.6237,-.3975;1.6893,2.7187,-1.3059;-.0394,2.421,-1.5674;2.4703,2.3845,1.2937;1.9601,.7799,1.8365;-1.6077,-.5787,-1.8267;-.4182,-1.6089,.813; ts1-c3 cation [4+5] mpw 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 1 1 1 1 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33 2 3 4 5 6 17 25 7 24 39 8 40 9 10 30 11 20 12 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36 1.0937 1.0948 1.0941 1.5301 1.5405 1.5471 1.5324 1.4611 1.1105 1.0958 1.4788 1.087 1.1047 1.5204 1.0928 1.3361 1.4963 1.4884 1.0903 1.0921 1.0924 1.5703 1.4999 1.0983 1.0931 1.3721 1.4972 1.0935 1.0981 1.496 1.0962 1.0908 1.0976 1.0934 1.0947 1.0946 1.0891 1.098 1.0923 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 8 7 7 7 9 9 10 8 8 11 10 10 12 11 11 11 13 13 14 12 12 12 16 16 37 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 16 16 17 16 16 16 34 34 35 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 33 33 33 33 33 33 3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 40 40 9 10 30 10 30 30 11 20 20 12 29 29 13 14 15 14 15 15 16 37 38 37 38 38 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 17 32 32 34 35 36 35 36 36 107.7438 107.4894 110.3458 108.0863 111.615 111.3907 109.1334 109.7964 109.1193 106.0623 111.4529 111.2218 116.2695 108.0065 112.3595 102.5216 111.1084 105.471 124.9447 116.9579 114.7453 106.0734 106.5194 112.0235 111.43 107.7092 112.9138 115.0141 117.4755 126.7297 126.851 116.5168 114.0064 114.2625 111.5525 104.9285 107.2586 108.0176 110.7894 113.7754 108.2886 108.4042 108.7732 109.7466 107.673 120.8207 115.9905 123.1465 108.8173 108.0972 113.4752 106.2086 110.7508 109.204 110.1705 112.0999 112.6929 107.5955 106.4034 107.5847 109.8565 113.7473 111.1221 106.7258 107.3022 107.7954 125.4907 115.7109 116.4955 109.0548 111.7997 113.474 106.6185 106.9318 108.6268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 24 24 39 39 6 6 6 40 40 40 7 7 9 9 30 30 8 8 20 20 8 8 8 11 11 11 10 10 10 29 29 29 11 11 11 13 13 13 14 14 14 12 12 37 37 38 38 15 15 33 33 15 15 15 31 31 31 5 5 18 18 19 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 31 31 31 31 33 33 33 33 33 33 31 31 31 31 31 31 6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 40 8 40 8 40 9 10 30 9 10 30 11 20 11 20 11 20 12 29 12 29 21 22 23 21 22 23 13 14 15 13 14 15 16 37 38 16 37 38 16 37 38 31 33 31 33 31 33 17 32 17 32 34 35 36 34 35 36 16 32 16 32 16 32 -174.945 -59.0875 63.0502 -55.1725 60.685 -177.1773 65.7477 -178.3948 -56.2571 179.4706 -66.0315 49.8809 61.2456 175.7435 -68.3441 -59.9437 54.5543 170.4666 -43.9161 71.0199 -167.7012 73.8683 -171.1958 -49.9168 -164.7938 -49.8578 71.4211 -56.5025 -176.0517 62.0848 -177.0964 63.3544 -58.5091 64.7721 -54.7771 -176.6406 -162.8444 38.9841 79.5914 -78.5802 -32.6579 169.1705 -95.0416 146.1389 22.2184 63.5548 -55.2647 -179.1852 -87.0999 83.4698 157.6453 -31.785 36.2674 -153.1629 149.7142 -10.7014 -19.8358 179.7486 65.3695 -174.8457 -53.2965 -125.3068 -5.522 116.0272 42.3421 164.207 -75.7765 -156.8257 -34.9607 85.0558 -38.6623 -159.7249 83.7276 -160.933 78.0044 -38.5431 81.8606 -39.202 -155.7495 115.9407 -66.3533 -123.2678 54.4382 -5.7069 171.9991 171.9706 9.8942 -5.5665 -167.6429 -90.605 27.0425 150.3227 87.0421 -155.3105 -32.0302 138.0639 -59.9845 15.3395 177.2911 -101.2797 60.6718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00935 0.00046 0.00162 0.00196 0.00300 0.00333 0.00386 0.00623 0.00710 0.00786 0.01156 0.01492 0.01544 0.01775 0.02167 0.02285 0.02747 0.03359 0.03826 0.03970 0.04252 0.04339 0.04382 0.04408 0.04607 0.04624 0.04671 0.04734 0.04873 0.04983 0.05452 0.05475 0.05709 0.05783 0.05953 0.05979 0.06288 0.06526 0.06927 0.07196 0.07579 0.07850 0.07891 0.08065 0.08837 0.09483 0.10675 0.10961 0.11887 0.12265 0.12439 0.12496 0.12719 0.12911 0.13159 0.13204 0.13560 0.13743 0.14158 0.14345 0.14817 0.14927 0.15291 0.15408 0.16024 0.16645 0.17352 0.17843 0.18555 0.18726 0.19742 0.20325 0.21386 0.23623 0.25176 0.26564 0.27052 0.27961 0.29153 0.29887 0.31203 0.31600 0.31836 0.32523 0.33102 0.33249 0.33578 0.33758 0.33806 0.33891 0.34290 0.34379 0.34462 0.34647 0.34688 0.34737 0.34826 0.34851 0.34896 0.35017 0.35051 0.35258 0.35299 0.35367 0.35474 0.35533 0.35724 0.35779 0.35913 0.36233 0.37035 0.37277 0.53330 0.63439 D38 D86 D43 D44 D55 1 -0.25973 0.25615 -0.23824 -0.22904 0.22473 D40 A23 D57 D88 D13 Angle between quadratic step and forces= 66.36 degrees. 1 2 0.00018380 0.00000002 0.00000001 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 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 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 2.06672 2.06880 2.06753 2.89142 2.91117 2.92365 2.89580 2.76112 2.09861 2.07067 2.79444 2.05412 2.08759 2.87314 2.06514 2.52478 2.82766 2.81265 2.06030 2.06371 2.06427 2.96746 2.83445 2.07546 2.06558 2.59285 2.82930 2.06648 2.07518 2.82697 2.07157 2.06138 2.07424 2.06626 2.06873 2.06843 2.05817 2.07487 2.06412 2.06240 1.88048 1.87604 1.92590 1.88646 1.94805 1.94413 1.90474 1.91631 1.90449 1.85114 1.94522 1.94119 2.02929 1.88507 1.96104 1.78934 1.93921 1.84082 2.18070 2.04130 2.00268 1.85133 1.85911 1.95518 1.94482 1.87988 1.97072 2.00737 2.05033 2.21185 2.21397 2.03360 1.98979 1.99426 1.94696 1.83135 1.87202 1.88526 1.93364 1.98576 1.88999 1.89201 1.89845 1.91544 1.87925 2.10872 2.02442 2.14931 1.89922 1.88665 1.98052 1.85369 1.93297 1.90597 1.92284 1.95651 1.96686 1.87790 1.85709 1.87771 1.91736 1.98527 1.93945 1.86272 1.87278 1.88139 2.19023 2.01954 2.03323 1.90337 1.95127 1.98049 1.86084 1.86631 1.89590 -3.05337 -1.03127 1.10043 -0.96294 1.05915 -3.09233 1.14751 -3.11358 -0.98187 3.13235 -1.15247 0.87059 1.06894 3.06730 -1.19283 -1.04621 0.95215 2.97520 -0.76648 1.23953 -2.92694 1.28924 -2.98793 -0.87121 -2.87619 -0.87018 1.24653 -0.98615 -3.07268 1.08358 -3.09092 1.10574 -1.02118 1.13049 -0.95604 -3.08296 -2.84217 0.68040 1.38913 -1.37148 -0.56999 2.95258 -1.65879 2.55060 0.38778 1.10924 -0.96455 -3.12737 -1.52018 1.45682 2.75143 -0.55475 0.63299 -2.67320 2.61301 -0.18677 -0.34620 3.13720 1.14091 -3.05163 -0.93020 -2.18702 -0.09638 2.02506 0.73901 2.86595 -1.32255 -2.73712 -0.61018 1.48450 -0.67478 -2.78773 1.46132 -2.80881 1.36143 -0.67270 1.42874 -0.68420 -2.71834 2.02355 -1.15808 -2.15143 0.95013 -0.09960 3.00195 3.00145 0.17269 -0.09715 -2.92592 -1.58136 0.47198 2.62363 1.51917 -2.71068 -0.55903 2.40967 -1.04693 0.26772 3.09431 -1.76766 1.05892 -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 -0.00000 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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0.00018 0.00018 0.00019 0.00018 0.00018 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00013 -0.00014 -0.00010 -0.00011 -0.00015 -0.00015 -0.00012 -0.00015 -0.00014 -0.00011 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00016 -0.00016 -0.00018 -0.00016 -0.00016 -0.00018 0.00009 0.00008 0.00009 0.00012 0.00011 0.00012 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00004 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00024 -0.00025 -0.00026 -0.00027 -0.00024 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00001 -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 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00017 0.00017 0.00016 0.00019 0.00018 0.00018 0.00019 0.00018 0.00018 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00013 -0.00014 -0.00010 -0.00011 -0.00015 -0.00015 -0.00012 -0.00015 -0.00014 -0.00011 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00016 -0.00016 -0.00018 -0.00016 -0.00016 -0.00018 0.00009 0.00008 0.00009 0.00012 0.00011 0.00012 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00004 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00024 -0.00025 -0.00026 -0.00027 -0.00024 -0.00025 2.06672 2.06880 2.06753 2.89142 2.91117 2.92367 2.89580 2.76112 2.09862 2.07067 2.79444 2.05412 2.08758 2.87314 2.06514 2.52478 2.82766 2.81265 2.06030 2.06371 2.06427 2.96746 2.83445 2.07546 2.06558 2.59284 2.82931 2.06648 2.07518 2.82698 2.07156 2.06139 2.07424 2.06626 2.06873 2.06843 2.05817 2.07487 2.06411 2.06240 1.88048 1.87604 1.92590 1.88646 1.94805 1.94414 1.90474 1.91630 1.90449 1.85117 1.94521 1.94117 2.02929 1.88507 1.96106 1.78933 1.93920 1.84080 2.18069 2.04131 2.00269 1.85135 1.85908 1.95518 1.94482 1.87990 1.97071 2.00739 2.05034 2.21184 2.21394 2.03361 1.98981 1.99425 1.94696 1.83137 1.87201 1.88526 1.93364 1.98576 1.88999 1.89202 1.89844 1.91544 1.87924 2.10873 2.02442 2.14930 1.89922 1.88664 1.98054 1.85369 1.93296 1.90596 1.92284 1.95650 1.96686 1.87790 1.85710 1.87770 1.91736 1.98527 1.93945 1.86271 1.87278 1.88138 2.19021 2.01955 2.03324 1.90338 1.95127 1.98049 1.86085 1.86631 1.89589 -3.05337 -1.03124 1.10045 -0.96295 1.05919 -3.09232 1.14751 -3.11354 -0.98186 3.13237 -1.15245 0.87059 1.06894 3.06730 -1.19284 -1.04621 0.95215 2.97519 -0.76631 1.23970 -2.92677 1.28943 -2.98775 -0.87103 -2.87601 -0.87000 1.24671 -0.98614 -3.07266 1.08360 -3.09089 1.10577 -1.02115 1.13049 -0.95604 -3.08296 -2.84230 0.68027 1.38900 -1.37162 -0.57009 2.95247 -1.65894 2.55046 0.38767 1.10910 -0.96469 -3.12748 -1.52019 1.45680 2.75141 -0.55478 0.63294 -2.67324 2.61304 -0.18677 -0.34616 3.13721 1.14075 -3.05180 -0.93038 -2.18718 -0.09654 2.02488 0.73910 2.86603 -1.32246 -2.73700 -0.61007 1.48462 -0.67477 -2.78770 1.46135 -2.80879 1.36146 -0.67267 1.42876 -0.68417 -2.71830 2.02356 -1.15807 -2.15142 0.95013 -0.09960 3.00195 3.00140 0.17264 -0.09721 -2.92597 -1.58147 0.47187 2.62351 1.51905 -2.71079 -0.55915 2.40943 -1.04718 0.26746 3.09404 -1.76791 1.05867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000823 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.777423e-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 1 1 1 1 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33 2 3 4 5 6 17 25 7 24 39 8 40 9 10 30 11 20 12 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36 1.0937 1.0948 1.0941 1.5301 1.5405 1.5471 1.5324 1.4611 1.1105 1.0958 1.4788 1.087 1.1047 1.5204 1.0928 1.3361 1.4963 1.4884 1.0903 1.0921 1.0924 1.5703 1.4999 1.0983 1.0931 1.3721 1.4972 1.0935 1.0981 1.496 1.0962 1.0908 1.0976 1.0934 1.0947 1.0946 1.0891 1.098 1.0923 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 8 7 7 7 9 9 10 8 8 11 10 10 12 11 11 11 13 13 14 12 12 12 16 16 37 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 16 16 17 16 16 16 34 34 35 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 33 33 33 33 33 33 3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 40 40 9 10 30 10 30 30 11 20 20 12 29 29 13 14 15 14 15 15 16 37 38 37 38 38 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 17 32 32 34 35 36 35 36 36 107.7438 107.4894 110.3458 108.0863 111.615 111.3907 109.1334 109.7964 109.1193 106.0623 111.4529 111.2218 116.2695 108.0065 112.3595 102.5216 111.1084 105.471 124.9447 116.9579 114.7453 106.0734 106.5194 112.0235 111.43 107.7092 112.9138 115.0141 117.4755 126.7297 126.851 116.5168 114.0064 114.2625 111.5525 104.9285 107.2586 108.0176 110.7894 113.7754 108.2886 108.4042 108.7732 109.7466 107.673 120.8207 115.9905 123.1465 108.8173 108.0972 113.4752 106.2086 110.7508 109.204 110.1705 112.0999 112.6929 107.5955 106.4034 107.5847 109.8565 113.7473 111.1221 106.7258 107.3022 107.7954 125.4907 115.7109 116.4955 109.0548 111.7997 113.474 106.6185 106.9318 108.6268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 24 24 39 39 6 6 6 40 40 40 7 7 9 9 30 30 8 8 20 20 8 8 8 11 11 11 10 10 10 29 29 29 11 11 11 13 13 13 14 14 14 12 12 37 37 38 38 15 15 33 33 15 15 15 31 31 31 5 5 18 18 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 31 31 31 31 33 33 33 33 33 33 31 31 31 31 31 6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 40 8 40 8 40 9 10 30 9 10 30 11 20 11 20 11 20 12 29 12 29 21 22 23 21 22 23 13 14 15 13 14 15 16 37 38 16 37 38 16 37 38 31 33 31 33 31 33 17 32 17 32 34 35 36 34 35 36 16 32 16 32 16 -174.945 -59.0875 63.0502 -55.1725 60.685 -177.1773 65.7477 -178.3948 -56.2571 179.4706 -66.0315 49.8809 61.2456 175.7435 -68.3441 -59.9437 54.5543 170.4666 -43.9161 71.0199 -167.7012 73.8683 -171.1958 -49.9168 -164.7938 -49.8578 71.4211 -56.5025 -176.0517 62.0848 -177.0964 63.3544 -58.5091 64.7721 -54.7771 -176.6406 -162.8444 38.9841 79.5914 -78.5802 -32.6579 169.1705 -95.0416 146.1389 22.2184 63.5548 -55.2647 -179.1852 -87.0999 83.4698 157.6453 -31.785 36.2674 -153.1629 149.7142 -10.7014 -19.8358 179.7486 65.3695 -174.8457 -53.2965 -125.3068 -5.522 116.0272 42.3421 164.207 -75.7765 -156.8257 -34.9607 85.0558 -38.6623 -159.7249 83.7276 -160.933 78.0044 -38.5431 81.8606 -39.202 -155.7495 115.9407 -66.3533 -123.2678 54.4382 -5.7069 171.9991 171.9706 9.8942 -5.5665 -167.6429 -90.605 27.0425 150.3227 87.0421 -155.3105 -32.0302 138.0639 -59.9845 15.3395 177.2911 -101.2797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) (6D, 7F) 40 40 40 1.00e+00 60 F 0.000000 1.093661 0.000000 1.094760 1.767590 0.000000 1.094091 1.764182 1.771786 0.000000 1.530074 2.168143 2.184882 2.181581 0.000000 2.501905 3.460710 2.721655 2.804040 1.540527 0.000000 3.850108 4.691642 4.112085 4.177803 2.549622 1.461122 0.000000 5.095314 6.014788 5.152341 5.363208 3.939220 2.607061 1.478755 0.000000 5.581008 6.538840 5.733295 5.647813 4.483696 3.107591 2.076455 1.104704 0.000000 6.104912 6.893620 6.181913 6.536135 4.781697 3.742985 2.403515 1.520398 2.181583 0.000000 6.304575 7.019454 6.216732 6.909015 5.064405 4.181258 3.095347 2.411330 3.319817 1.336054 0.000000 7.088068 7.635916 7.036541 7.822261 5.802605 5.237465 4.184499 3.794308 4.673519 2.526969 1.488389 0.000000 7.936364 8.478406 7.971140 8.621817 6.569558 5.989780 4.783415 4.300734 5.006892 2.838956 2.178013 1.092066 0.000000 7.603418 8.128899 7.414494 8.395477 6.442070 5.890219 4.991170 4.537238 5.464348 3.392174 2.145483 1.092364 1.758898 0.000000 6.291756 6.660398 6.369504 7.117671 4.981114 4.827175 3.950419 4.135784 5.065929 3.147505 2.425980 1.570310 2.172404 2.208349 0.000000 4.928433 5.283746 4.933504 5.823528 3.752587 3.759430 3.282567 3.807542 4.835087 3.369254 2.723078 2.571922 3.459963 3.016236 1.499926 0.000000 2.517578 2.750037 2.782554 3.484149 1.547130 2.466926 2.982041 4.223071 5.037467 4.637826 4.548727 4.951404 5.789543 5.470563 3.912098 2.550265 0.000000 2.616122 2.876357 2.433579 3.662216 2.163526 2.796808 3.486326 4.507490 5.410563 4.965793 4.655387 5.078894 6.037938 5.398490 4.188984 2.696801 1.093536 0.000000 2.824118 2.617061 3.245467 3.800726 2.157549 3.419357 3.934780 5.238550 6.010271 5.552368 5.443724 5.640962 6.419830 6.144998 4.390885 3.133557 1.098139 1.752749 0.000000 6.985159 7.707489 7.247562 7.337622 5.550467 4.663602 3.204310 2.578733 2.708131 1.496331 2.532830 3.150587 2.945565 4.153510 3.648279 4.239787 5.484651 6.026323 6.251961 0.000000 7.613889 8.411241 7.865060 7.843022 6.243599 5.196709 3.776717 2.890696 2.632184 2.138206 3.259729 4.023451 3.740198 4.934257 4.704333 5.257889 6.362859 6.879929 7.176348 1.096225 0.000000 7.742702 8.388399 7.989122 8.188647 6.273735 5.522331 4.082146 3.515590 3.767091 2.158035 2.708267 2.799634 2.247684 3.773266 3.400018 4.350266 5.980561 6.504371 6.662035 1.090838 1.764825 0.000000 6.577958 7.230551 6.996938 6.882329 5.100241 4.405962 2.985855 2.843097 2.868119 2.170508 3.242787 3.770149 3.617156 4.842140 3.830356 4.286719 5.151821 5.861732 5.809362 1.097642 1.756737 1.765848 0.000000 2.766669 3.777962 3.104547 2.615722 2.159683 1.110539 2.017863 2.943926 3.052205 4.282718 4.948322 6.113097 6.780586 6.814178 5.796743 4.826071 3.435460 3.801782 4.268290 5.039611 5.381017 6.007966 4.709187 0.000000 2.495051 2.760609 3.465011 2.721290 1.532390 2.539335 3.070600 4.534293 4.839104 5.261205 5.786850 6.424403 7.005304 7.221409 5.480730 4.518225 2.541298 3.462713 2.678711 5.638778 6.296883 6.352696 4.921372 2.716049 0.000000 2.700049 2.510749 3.730177 2.997488 2.163798 3.485084 4.086040 5.562652 5.918061 6.190505 6.606025 7.084478 7.671433 7.839012 5.965949 4.969213 2.818449 3.712932 2.511919 6.536602 7.256149 7.159730 5.780214 3.710954 1.093416 0.000000 3.479514 3.757905 4.353662 3.764605 2.213084 2.864589 2.840472 4.240626 4.522193 4.717337 5.323367 5.850639 6.300194 6.739468 4.893670 4.190319 2.799016 3.844810 2.960543 4.866469 5.564874 5.509816 4.050254 3.129751 1.094722 1.755831 0.000000 2.765043 3.154901 3.761910 2.537863 2.180629 2.787507 3.395880 4.749803 4.823918 5.673000 6.368922 7.162862 7.703900 7.992921 6.362319 5.443868 3.499560 4.310459 3.715781 5.980308 6.476623 6.804163 5.232291 2.504046 1.094564 1.762249 1.768870 0.000000 5.882096 6.631050 5.621000 6.515767 4.832296 3.900534 3.144678 2.507630 3.525350 2.067461 1.090266 2.173562 3.077995 2.410310 2.914247 2.718935 4.305087 4.170679 5.273444 3.480756 4.111000 3.782056 4.118353 4.721172 5.810706 6.616542 5.545025 6.388171 0.000000 5.114684 6.092551 4.945071 5.390979 4.198518 2.764488 2.143117 1.092824 1.774567 2.190819 2.611152 4.077113 4.729593 4.593671 4.565265 4.071352 4.451053 4.474822 5.533233 3.479968 3.707936 4.317769 3.894512 3.119310 5.080326 6.082216 4.977904 5.283817 2.266733 0.000000 3.859773 4.199652 4.105775 4.701132 2.544696 2.838957 2.557301 3.570397 4.462566 3.535816 3.387479 3.602461 4.356655 4.250012 2.498244 1.372075 1.495970 2.143118 2.127102 4.264427 5.243227 4.612857 4.000970 3.855287 3.154705 3.617934 2.864432 4.109618 3.420306 3.999596 0.000000 4.336798 4.624424 4.800033 5.046369 2.886259 3.223422 2.661920 3.728949 4.447144 3.556513 3.687592 3.810561 4.325754 4.638659 2.638150 2.089360 2.208599 3.098511 2.554473 3.894986 4.888984 4.208625 3.400433 4.060582 2.942380 3.398312 2.303222 3.873243 4.004812 4.409841 1.089138 0.000000 5.176295 5.496707 4.877701 6.151423 4.358010 4.354801 4.212694 4.573260 5.669787 4.282573 3.332611 3.178671 4.212817 3.111232 2.541577 1.497202 3.061793 2.629726 3.620908 5.400129 6.338751 5.498604 5.613437 5.456444 5.441987 5.818146 5.350866 6.350957 2.874597 4.482613 2.524022 3.468489 0.000000 5.516120 5.627958 5.240826 6.563172 4.823287 5.116788 5.088919 5.597598 6.681270 5.273861 4.331948 3.932082 4.877256 3.780984 3.039623 2.126154 3.359654 2.904031 3.598993 6.277897 7.267753 6.288770 6.405187 6.225891 5.826881 6.009561 5.767659 6.813805 3.952849 5.551914 3.010715 3.881134 1.097974 0.000000 6.121285 6.517632 5.747012 7.051515 5.287044 5.051992 4.736439 4.768782 5.866156 4.274251 3.094464 2.777706 3.810597 2.371820 2.639106 2.156231 4.090444 3.642538 4.702145 5.423093 6.301137 5.402235 5.833704 6.116484 6.378404 6.830949 6.218294 7.241501 2.593899 4.576560 3.391783 4.238597 1.092284 1.756310 0.000000 4.494908 4.888060 4.026245 5.451043 3.917876 3.862486 4.040690 4.448403 5.524468 4.512631 3.695385 3.927927 5.003438 3.880322 3.445171 2.175884 2.804694 2.062114 3.494837 5.779834 6.632939 6.057511 5.976306 4.933266 5.212764 5.618347 5.326471 6.036705 2.985031 4.170733 2.750625 3.819587 1.091375 1.759152 1.773611 0.000000 6.982127 7.225129 7.028015 7.882456 5.754131 5.770223 5.000708 5.218874 6.160347 4.199611 3.354387 2.180485 2.605888 2.404615 1.098288 2.125164 4.506561 4.695458 4.795235 4.619454 5.664146 4.204005 4.798452 6.779847 6.245665 6.589467 5.676414 7.197270 3.747745 5.586572 3.216981 3.374405 2.749947 2.884493 2.734862 3.806049 0.000000 6.385512 6.731891 6.640501 7.129272 4.956956 4.864303 3.842891 4.147718 4.921321 3.124706 2.846523 2.178181 2.355038 3.058503 1.093057 2.133635 4.063364 4.596157 4.451153 3.198491 4.288021 2.911935 3.141834 5.727767 5.149021 5.630954 4.388156 5.992529 3.560272 4.809754 2.578886 2.248461 3.462502 3.904028 3.702334 4.275301 1.769155 0.000000 2.697174 3.705157 2.456370 3.070078 2.204135 1.095752 2.118659 2.780773 3.408617 3.951170 4.146505 5.271410 6.135959 5.748572 5.031605 3.868787 2.795642 2.686438 3.820498 5.121740 5.619473 5.944868 5.075540 1.755896 3.500158 4.333759 3.904321 3.756446 3.594178 2.496275 3.253557 3.901515 4.093812 4.909083 4.691960 3.394789 5.928554 5.290973 0.000000 4.223132 4.916662 4.711798 4.515691 2.777286 2.180926 1.086994 2.171161 2.486738 2.656636 3.505391 4.354559 4.771950 5.296734 3.925307 3.482505 3.192789 3.960944 3.936223 2.943205 3.582033 3.775701 2.373545 2.552387 2.741612 3.725342 2.164152 3.090138 3.832772 3.081084 2.586108 2.232299 4.682755 5.446823 5.259229 4.695714 4.951928 3.522757 3.073231 0.000000 0.8828343 0.4473563 0.3553885 1 -586.205203385 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=730649934. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.58D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.67D+01 5.72D-01. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.51D-01 3.77D-02. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.67D-04 1.66D-03. 120 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.44D-07 6.01D-05. 78 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.14D-10 1.35D-06. 4 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.69D-13 3.61D-08. 2 vectors produced by pass 7 Test12= 1.24D-14 1.00D-09 XBig12= 2.26D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 684 with 123 vectors. Isotropic polarizability for W= 0.000000 164.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2997.600S 2025-02-10T12:05:01.000 -10.40193 -10.39769 -10.38886 -10.38304 -10.38274 -10.37950 -10.37710 -10.36899 -10.36320 -10.35505 -1.03605 -0.99809 -0.99640 -0.94058 -0.91861 -0.87655 -0.86293 -0.84805 -0.83682 -0.81495 -0.78268 -0.75174 -0.70380 -0.69104 -0.66817 -0.64521 -0.63506 -0.62772 -0.62382 -0.61017 -0.59502 -0.58864 -0.57895 -0.56590 -0.56100 -0.55058 -0.54486 -0.53571 -0.53313 -0.52270 -0.51720 -0.51571 -0.51340 -0.51211 -0.49777 -0.48865 -0.47787 -0.47231 -0.46696 -0.46534 -0.40541 -0.37740 -0.25909 -0.12153 -0.11345 -0.05756 -0.04761 -0.02905 -0.01062 -0.00198 0.00317 0.01154 0.01879 0.02207 0.02781 0.03071 0.03286 0.04132 0.04818 0.05390 0.05855 0.06041 0.06615 0.07700 0.08407 0.08924 0.09656 0.09908 0.10178 0.10745 0.11389 0.11843 0.12675 0.12930 0.13078 0.14277 0.14751 0.15829 0.16934 0.17335 0.18524 0.21092 0.23633 0.29844 0.30031 0.35100 0.35872 0.37422 0.38131 0.39367 0.39988 0.40504 0.41591 0.42105 0.42926 0.43955 0.45548 0.47107 0.49015 0.50125 0.50379 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