Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-UwB97x-D/def2-SVP ES64L-G16RevA.03 12-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (5D, 7F) def2SVP UwB97XD def2SVP FTS # opt=(calcFC,ts,noeigen,maxstep=10,gdiis,recalc=30,modredundant) freq uwB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm guess=(mix,always) 318.2628999999998 0 1 AuxInfo=1/0/N:1;2;4;5;6;7;9;11;16;17;18;19;22;23;24;25;27;29;33;34;35;36;38;40;15;3;8;10;12;13;14;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0O0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8245,2.0667,-.091;1.8578,.9292,.1574;2.9941,1.0745,.5412;1.0477,3.4231,.487;2.279,4.0727,.3147;.0463,4.0562,1.2344;2.5018,5.326,.879;3.0665,3.5882,-.265;.2696,5.313,1.7955;-.9118,3.5568,1.3917;1.4971,5.9508,1.6199;3.4663,5.8192,.7381;-.5204,5.7933,2.3774;1.6722,6.9347,2.0614;1.2249,-.266,-.1276;-.0834,-.0041,-.1824;-.4052,1.3709,-.0894;1.8528,1.3179,-2.4101;1.1846,2.2445,-1.8935;-1.3965,1.812,-.1708;.7066,3.1754,-2.1881;-1.0528,-1.0986,-.397;-2.4343,-.8575,-.417;-.588,-2.408,-.5919;-3.3301,-1.9028,-.6294;-2.819,.1524,-.2628;-1.4842,-3.4507,-.8085;.4876,-2.5911,-.5723;-2.8577,-3.201,-.8275;-4.4038,-1.7025,-.6409;-1.1097,-4.4655,-.9616;-3.5615,-4.0195,-.9957;2.6777,.3093,-2.9514;2.1158,-.8444,-3.5402;4.0798,.4465,-2.878;2.9464,-1.8297,-4.053;1.0303,-.9522,-3.581;4.8989,-.5586,-3.3797;4.5091,1.3395,-2.4204;4.3362,-1.6919,-3.9692;2.5121,-2.7197,-4.513;5.984,-.4562,-3.3144;4.9843,-2.4762,-4.3667; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/C/4plus2_product/uwb97xD/ts4prime_uwb97xd_guess-mix-always_smd_c1.log nprocshared=44 mem=120GB chk=0.chk # opt=(calcFC,ts,noeigen,maxstep=10,gdiis,recalc=30,modredundant) freq 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=30/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=10,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5,53=10/2 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=10,10=4,11=1,18=20,19=11,26=3,71=30/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-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 SMD(DCE)-UwB97x-D/def2-SVP Add virtual bond connecting atoms C19 and C1 Dist= 3.49D+00. The following ModRedundant input section has been read: B 1 19 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 16 16 17 18 18 19 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 17 19 3 15 5 6 7 8 9 10 11 12 11 13 14 16 17 22 20 19 33 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.5567 1.4912 1.4129 1.8467 1.2081 1.3821 1.4028 1.4008 1.3924 1.0913 1.3944 1.0918 1.3959 1.0924 1.3944 1.0924 1.0925 1.3354 1.4153 1.4777 1.0881 1.2538 1.4109 1.0871 1.4025 1.4031 1.3929 1.0916 1.3919 1.0912 1.3956 1.0923 1.3961 1.0924 1.0926 1.4119 1.4107 1.3871 1.0916 1.3903 1.0915 1.3991 1.0919 1.3958 1.0919 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 17 1 1 3 1 1 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 2 15 15 17 1 1 16 1 1 18 16 16 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 16 16 16 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 4 17 19 17 19 19 3 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 22 22 16 20 20 18 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 120.23 102.5703 95.5478 125.2938 105.1651 102.6034 125.951 107.1618 126.883 120.3304 120.724 118.9302 120.4932 119.5441 119.9626 120.5017 119.8316 119.6608 120.1908 119.696 120.1131 120.1708 119.6569 120.1716 119.7129 120.1504 120.1366 106.7099 114.2393 120.2288 125.4509 106.2929 126.388 126.5867 115.7776 105.1454 139.071 121.3976 119.6046 118.9971 120.44 120.2709 119.2888 120.4928 118.7278 120.7793 120.1331 119.743 120.1239 120.1011 119.8003 120.0985 119.8351 120.0432 120.1217 120.7576 119.4469 119.7837 119.7565 119.477 120.7655 119.7668 119.4972 120.7346 120.18 119.7709 120.0457 120.1233 119.7389 120.1374 120.3805 119.7884 119.8311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 19 19 18 18 33 33 2 2 -1 -2 178.5364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.4898 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 4 4 17 17 19 19 2 2 17 17 19 19 2 2 4 4 19 19 2 2 4 4 17 17 1 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 15 15 22 22 15 15 17 17 1 1 21 21 16 16 24 24 16 16 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 19 19 19 19 19 19 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 17 17 17 17 22 22 22 22 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 15 3 15 3 15 5 6 5 6 5 6 16 20 16 20 16 20 18 21 18 21 18 21 16 16 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 17 22 1 20 1 20 23 24 23 24 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 -16.9925 162.3013 -161.5862 17.7076 94.1569 -86.5493 50.0513 -128.5055 -173.8028 7.6404 -55.8434 125.5999 -13.3674 175.9594 -155.5383 33.7885 85.3379 -85.3353 13.8712 -166.8473 137.267 -43.4515 -90.3567 88.9249 -14.7495 164.5358 -178.5156 1.3654 0.0668 179.9479 178.7024 -0.4152 0.1257 -178.9919 -0.2049 179.8834 179.9146 0.0028 -0.181 -179.8882 178.9381 -0.7691 0.1496 -179.9252 -179.939 -0.0138 0.0425 -179.8827 179.7481 -0.1771 6.5203 -176.5761 5.4578 176.1068 -171.2577 -0.6087 177.9797 -2.328 -5.4867 174.2055 91.6397 -86.6631 -90.3724 91.3248 179.5871 -0.6061 -0.107 179.6998 -179.3768 0.498 0.3229 -179.8023 -0.1418 179.8872 -179.9504 0.0786 -0.29 179.837 179.8377 -0.0352 0.1773 -179.8949 -179.8517 0.076 0.0378 -179.8898 179.9104 -0.0173 -179.301 0.3488 -0.5557 179.0941 178.423 -1.1405 -0.3388 -179.9024 0.9805 -179.6884 -178.6648 0.6663 0.807 -179.436 -179.6349 0.1221 -0.5168 179.4214 -179.8461 0.0922 -0.3875 179.6743 179.8565 -0.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 43 1.00e+00 60 F Berny optimization. saddle point Step number 4 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05926 0.00258 0.00297 0.00407 0.00530 0.00978 0.01025 0.01445 0.01615 0.01670 0.01685 0.01790 0.01813 0.01849 0.01858 0.01892 0.01936 0.02217 0.02240 0.02380 0.02440 0.02470 0.02509 0.02599 0.02622 0.02638 0.02722 0.02798 0.02803 0.02906 0.02933 0.02983 0.03001 0.03018 0.03057 0.03058 0.03391 0.03481 0.03924 0.05379 0.05680 0.06320 0.08785 0.09236 0.09691 0.10772 0.10820 0.10821 0.11169 0.11419 0.11517 0.11590 0.11642 0.11887 0.12110 0.12166 0.12187 0.12308 0.12426 0.12611 0.12730 0.15245 0.15863 0.18436 0.19082 0.19203 0.19251 0.19290 0.19304 0.19335 0.19686 0.19957 0.20171 0.21212 0.21443 0.23470 0.24558 0.26561 0.27665 0.29483 0.30005 0.31998 0.33106 0.34452 0.35201 0.36131 0.36384 0.36399 0.36407 0.36422 0.36505 0.36572 0.36584 0.36594 0.36668 0.36680 0.36710 0.36777 0.37010 0.37121 0.37306 0.37723 0.37890 0.39105 0.41613 0.43226 0.43297 0.43539 0.43988 0.44433 0.44577 0.47694 0.48943 0.49001 0.49036 0.49089 0.49145 0.51090 0.52682 0.52818 0.52900 0.83872 0.88730 R4 A37 A36 R3 A35 1 -0.78757 -0.33610 0.18442 0.16535 0.15187 D1 D7 D8 A3 R22 1 2 0.00038310 0.00000005 0.00000009 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.93610 2.81641 2.66450 3.53946 2.28117 2.61812 2.65111 2.64758 2.63127 2.06207 2.63484 2.06330 2.63785 2.06438 2.63513 2.06438 2.06459 2.51348 2.68747 2.79047 2.05629 2.36853 2.66657 2.05409 2.65030 2.65177 2.63229 2.06273 2.62973 2.06215 2.63702 2.06405 2.63863 2.06426 2.06465 2.66916 2.66668 2.62167 2.06300 2.62719 2.06264 2.64373 2.06357 2.63828 2.06353 2.06419 2.10203 1.79072 1.67521 2.18737 1.82579 1.78817 2.20035 1.87512 2.20760 2.10071 2.10702 2.07527 2.10306 2.08646 2.09366 2.10348 2.09176 2.08785 2.09799 2.08885 2.09635 2.09738 2.08840 2.09739 2.08918 2.09714 2.09686 1.86331 1.99200 2.10239 2.18757 1.85692 2.20759 2.20751 2.02948 1.81572 2.43792 2.11864 2.08649 2.07804 2.10133 2.09981 2.08204 2.10235 2.07252 2.10831 2.09646 2.09005 2.09668 2.09587 2.09115 2.09616 2.09230 2.09483 2.09606 2.10585 2.08897 2.08817 2.09143 2.08481 2.10692 2.09134 2.08544 2.10637 2.09836 2.08964 2.09514 2.09777 2.08907 2.09633 2.09918 2.09167 2.09234 3.08553 3.17601 -0.30523 2.82092 -2.83494 0.29121 1.62928 -1.52776 0.86493 -2.25552 -3.03413 0.12860 -0.98767 2.17506 -0.22507 3.06890 -2.71437 0.57960 1.50515 -1.48407 0.23682 -2.91446 2.39444 -0.75685 -1.58436 1.54754 -0.23712 2.88895 -3.11879 0.02131 0.00205 -3.14103 3.12292 -0.00335 0.00216 -3.12411 -0.00460 3.13933 3.13849 -0.00077 -0.00384 -3.13984 3.12247 -0.01353 0.00292 -3.13986 -3.14102 -0.00062 0.00128 -3.13912 3.13725 -0.00315 0.09716 -3.09493 0.09947 3.08870 -2.98877 0.00046 3.09827 -0.04947 -0.09981 3.03563 1.59549 -1.49851 -1.56815 1.62103 3.13413 -0.01125 -0.00135 3.13646 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-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 2.93610 2.81641 2.66450 3.53951 2.28117 2.61813 2.65111 2.64758 2.63127 2.06207 2.63484 2.06330 2.63785 2.06438 2.63513 2.06438 2.06459 2.51348 2.68748 2.79047 2.05629 2.36853 2.66657 2.05409 2.65029 2.65177 2.63229 2.06273 2.62973 2.06215 2.63702 2.06405 2.63863 2.06426 2.06465 2.66916 2.66668 2.62167 2.06300 2.62719 2.06264 2.64372 2.06357 2.63829 2.06353 2.06419 2.10206 1.79072 1.67522 2.18736 1.82577 1.78818 2.20036 1.87513 2.20758 2.10071 2.10702 2.07527 2.10306 2.08646 2.09367 2.10348 2.09176 2.08785 2.09799 2.08885 2.09635 2.09738 2.08840 2.09739 2.08918 2.09714 2.09686 1.86331 1.99200 2.10239 2.18757 1.85692 2.20760 2.20751 2.02952 1.81570 2.43791 2.11864 2.08649 2.07804 2.10133 2.09981 2.08204 2.10235 2.07252 2.10831 2.09646 2.09005 2.09668 2.09587 2.09115 2.09616 2.09230 2.09482 2.09606 2.10582 2.08900 2.08818 2.09142 2.08481 2.10693 2.09133 2.08545 2.10638 2.09836 2.08964 2.09514 2.09778 2.08907 2.09633 2.09918 2.09167 2.09234 3.08554 3.17588 -0.30525 2.82091 -2.83497 0.29119 1.62924 -1.52779 0.86477 -2.25573 -3.03427 0.12841 -0.98783 2.17485 -0.22507 3.06889 -2.71439 0.57957 1.50515 -1.48407 0.23695 -2.91433 2.39459 -0.75670 -1.58423 1.54767 -0.23709 2.88899 -3.11883 0.02127 0.00206 -3.14103 3.12297 -0.00332 0.00215 -3.12413 -0.00461 3.13933 3.13848 -0.00077 -0.00384 -3.13984 3.12249 -0.01352 0.00292 -3.13986 -3.14103 -0.00062 0.00129 -3.13912 3.13726 -0.00315 0.09713 -3.09497 0.09948 3.08872 -2.98874 0.00049 3.09819 -0.04956 -0.09990 3.03554 1.59569 -1.49833 -1.56784 1.62132 3.13412 -0.01127 -0.00135 3.13645 -3.13024 0.00864 0.00534 -3.13896 -0.00284 3.13930 -3.14068 0.00145 -0.00515 3.13853 3.13921 -0.00029 0.00308 -3.13965 -3.13906 0.00140 0.00091 -3.13955 3.14041 -0.00006 -3.12790 0.00680 -0.00710 3.12760 3.11462 -0.01869 -0.00638 -3.13969 0.01421 -3.13783 -3.12040 0.01075 0.01275 -3.13207 -3.13723 0.00114 -0.00791 3.13262 -3.13903 0.00150 -0.00571 3.13694 3.13912 -0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001736 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.955420e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 16 16 17 18 18 19 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 17 19 3 15 5 6 7 8 9 10 11 12 11 13 14 16 17 22 20 19 33 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.5537 1.4904 1.41 1.873 1.2071 1.3854 1.4029 1.401 1.3924 1.0912 1.3943 1.0919 1.3959 1.0924 1.3945 1.0924 1.0925 1.3301 1.4221 1.4767 1.0881 1.2534 1.4111 1.087 1.4025 1.4033 1.3929 1.0916 1.3916 1.0912 1.3954 1.0922 1.3963 1.0924 1.0926 1.4125 1.4111 1.3873 1.0917 1.3902 1.0915 1.399 1.092 1.3961 1.092 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 17 1 1 3 1 1 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 2 15 15 17 1 1 16 1 1 18 16 16 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 16 16 16 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 4 17 19 17 19 19 3 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 22 22 16 20 20 18 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 120.4376 102.6005 95.9827 125.3271 104.6102 102.4548 126.0708 107.4365 126.4861 120.3616 120.7234 118.9041 120.4964 119.5454 119.9581 120.5206 119.8488 119.6249 120.2057 119.6821 120.112 120.1712 119.6565 120.1715 119.7014 120.1574 120.1412 106.7596 114.1331 120.4578 125.3386 106.3936 126.4858 126.4811 116.2806 104.0332 139.6826 121.389 119.547 119.0631 120.3973 120.3103 119.292 120.4559 118.7469 120.7971 120.1183 119.751 120.1307 120.0847 119.8139 120.1013 119.8797 120.0246 120.0956 120.6563 119.6895 119.6435 119.8299 119.4511 120.7178 119.8247 119.4872 120.6864 120.2271 119.7275 120.0427 120.1936 119.695 120.1111 120.2742 119.8436 119.8821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 19 18 33 2 -1 176.7878 -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 4 4 17 17 19 19 2 2 17 17 19 19 2 2 4 4 19 19 2 2 4 4 17 17 1 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 15 15 22 22 15 15 17 17 1 1 21 21 16 16 24 24 16 16 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 19 19 19 19 19 19 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 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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 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 0 0 0 318.2628999999998 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7.333546 9.759372 9.307759 8.378297 6.459524 9.538133 10.757730 8.428137 10.398179 3.413773 3.893235 2.151581 3.413659 4.984773 1.091974 2.488252 2.161296 4.314203 0.000000 7.488467 6.457866 6.367589 8.595651 8.510902 9.917939 9.749308 7.594313 10.999485 10.200657 10.927541 9.893892 12.008568 11.890899 6.063263 6.981971 7.853809 5.297520 6.547702 8.727522 7.440954 7.301906 8.501146 6.669154 9.066863 9.147573 7.375265 5.827390 8.561104 10.062022 7.184098 9.237945 3.886643 3.403059 3.403546 2.161318 4.310219 2.159141 4.310182 1.092322 2.489280 2.488155 0.000000 0.2463988 0.1672178 0.1077474 0.1251 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 6.35D-14 1.00D-09 XBig12= 2.88D-01 9.99D-02. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 8.35D-02 4.40D-02. 126 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 2.61D-03 1.11D-02. 126 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 5.87D-05 1.26D-03. 126 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 1.15D-06 1.08D-04. 126 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 1.65D-08 1.00D-05. 126 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 1.91D-10 9.78D-07. 94 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 1.68D-12 8.25D-08. 25 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 1.54D-14 8.77D-09. 4 vectors produced by pass 9 Test12= 6.35D-14 1.00D-09 XBig12= 1.72D-15 2.39D-09. 4 vectors produced by pass 10 Test12= 6.35D-14 1.00D-09 XBig12= 3.14D-15 2.85D-09. 2 vectors produced by pass 11 Test12= 6.35D-14 1.00D-09 XBig12= 2.00D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-15 Solved reduced A of dimension 1011 with 132 vectors. 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0.000001718 -0.000003316 -0.000000295 0.000000644 -0.000001750 -0.000001475 0.000002080 -0.000004012 -0.000000907 0.000001214 -0.000003210 -0.000000506 0.000001501 -0.000002130 -0.000000159 0.000000218 -0.000000733 -0.000001311 0.000001742 -0.000003637 -0.000001739 0.000002530 -0.000005080 -0.000000455 0.000001133 -0.000002059 -0.000001443 0.000002264 -0.000004344 0.000002432 0.000000283 0.000002952 -0.000000114 -0.000000025 0.000001117 -0.000001651 -0.000000713 0.000001012 0.000000796 -0.000000263 -0.000002704 -0.000003402 -0.000000550 0.000001932 0.000000103 -0.000001003 0.000001354 -0.000003065 -0.000001284 -0.000001990 0.000001552 -0.000000993 0.000002455 0.000001434 -0.000001783 0.000003669 0.000002211 -0.000000551 0.000002949 0.000001856 -0.000002405 0.000004952 0.000000939 -0.000001818 0.000003289 0.000002605 -0.000001389 0.000004453 0.000002163 -0.000000181 0.000002521 0.000002473 -0.000002257 0.000005356 0.000001703 -0.000003044 0.000005657 0.000003135 -0.000001253 0.000004779 0.000002829 -0.000002746 0.000006429 -0.000001260 -0.000000477 -0.000000367 -0.000002263 -0.000000636 -0.000002414 -0.000001661 0.000000497 -0.000002086 -0.000000614 -0.000000476 0.000000130 -0.000001453 -0.000001357 0.000000992 -0.000001256 0.000000650 -0.000002370 -0.000001496 0.000001774 -0.000003166 -0.000000802 0.000000275 -0.000001205 -0.000000713 -0.000001293 0.000001009 -0.000000969 0.000001630 -0.000003126 -0.000000757 0.000000246 -0.000001119 318.2628999999998 AuxInfo=1/0/N:1;2;4;5;6;7;9;11;16;17;18;19;22;23;24;25;27;29;33;34;35;36;38;40;15;3;8;10;12;13;14;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0O0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8328,2.0667,-.0805;1.8664,.933,.1654;3.0048,1.0779,.5399;1.0494,3.4239,.4961;2.281,4.0756,.3325;.0393,4.0593,1.2302;2.4955,5.332,.893;3.0748,3.5905,-.2378;.2543,5.3196,1.7865;-.9194,3.5591,1.381;1.4824,5.9588,1.6203;3.4604,5.8265,.7591;-.5426,5.8013,2.3577;1.651,6.9454,2.0584;1.2348,-.2702,-.1044;-.0681,-.0122,-.1747;-.3928,1.3696,-.0867;1.8685,1.3564,-2.4428;1.1933,2.2666,-1.9076;-1.3857,1.8074,-.1675;.702,3.1993,-2.1726;-1.0369,-1.1048,-.3944;-2.418,-.8623,-.4205;-.5709,-2.414,-.5889;-3.313,-1.9071,-.6382;-2.803,.1475,-.2668;-1.4664,-3.4558,-.811;.5046,-2.5973,-.5651;-2.8397,-3.2049,-.8357;-4.3866,-1.7067,-.6543;-1.092,-4.4705,-.964;-3.5431,-4.023,-1.0081;2.6794,.3284,-2.9689;2.099,-.8178,-3.5557;4.0841,.4346,-2.8858;2.9124,-1.8256,-4.053;1.0118,-.9027,-3.6064;4.8852,-.5914,-3.3743;4.53,1.3206,-2.4303;4.3041,-1.7178,-3.9597;2.4619,-2.7094,-4.5094;5.9717,-.511,-3.3008;4.9385,-2.5189,-4.3458; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-UwB97x-D/def2-SVP ES64L-G16RevA.03 UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 0 0 318.2628999999998 AuxInfo=1/0/N:1;2;4;5;6;7;9;11;16;17;18;19;22;23;24;25;27;29;33;34;35;36;38;40;15;3;8;10;12;13;14;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0O0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8328,2.0667,-.0805;1.8664,.933,.1654;3.0048,1.0779,.5399;1.0494,3.4239,.4961;2.281,4.0756,.3325;.0393,4.0593,1.2302;2.4955,5.332,.893;3.0748,3.5905,-.2378;.2543,5.3196,1.7865;-.9194,3.5591,1.381;1.4824,5.9588,1.6203;3.4604,5.8265,.7591;-.5426,5.8013,2.3577;1.651,6.9454,2.0584;1.2348,-.2702,-.1044;-.0681,-.0122,-.1747;-.3928,1.3696,-.0867;1.8685,1.3564,-2.4428;1.1933,2.2666,-1.9076;-1.3857,1.8074,-.1675;.702,3.1993,-2.1726;-1.0369,-1.1048,-.3944;-2.418,-.8623,-.4205;-.5709,-2.414,-.5889;-3.313,-1.9071,-.6382;-2.803,.1475,-.2668;-1.4664,-3.4558,-.811;.5046,-2.5973,-.5651;-2.8397,-3.2049,-.8357;-4.3866,-1.7067,-.6543;-1.092,-4.4705,-.964;-3.5431,-4.023,-1.0081;2.6794,.3284,-2.9689;2.099,-.8178,-3.5557;4.0841,.4346,-2.8858;2.9124,-1.8256,-4.053;1.0118,-.9027,-3.6064;4.8852,-.5914,-3.3743;4.53,1.3206,-2.4303;4.3041,-1.7178,-3.9597;2.4619,-2.7094,-4.5094;5.9717,-.511,-3.3008;4.9385,-2.5189,-4.3458; SMD(DCE)-UwB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 16 16 17 18 18 19 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 17 19 3 15 5 6 7 8 9 10 11 12 11 13 14 16 17 22 20 19 33 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.5537 1.4904 1.41 1.873 1.2071 1.3854 1.4029 1.401 1.3924 1.0912 1.3943 1.0919 1.3959 1.0924 1.3945 1.0924 1.0925 1.3301 1.4221 1.4767 1.0881 1.2534 1.4111 1.087 1.4025 1.4033 1.3929 1.0916 1.3916 1.0912 1.3954 1.0922 1.3963 1.0924 1.0926 1.4125 1.4111 1.3873 1.0917 1.3902 1.0915 1.399 1.092 1.3961 1.092 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 17 1 1 3 1 1 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 2 15 15 17 1 1 16 1 1 18 16 16 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 16 16 16 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 4 17 19 17 19 19 3 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 22 22 16 20 20 18 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 120.4376 102.6005 95.9827 125.3271 104.6102 102.4548 126.0708 107.4365 126.4861 120.3616 120.7234 118.9041 120.4964 119.5454 119.9581 120.5206 119.8488 119.6249 120.2057 119.6821 120.112 120.1712 119.6565 120.1715 119.7014 120.1574 120.1412 106.7596 114.1331 120.4578 125.3386 106.3936 126.4858 126.4811 116.2806 104.0332 139.6826 121.389 119.547 119.0631 120.3973 120.3103 119.292 120.4559 118.7469 120.7971 120.1183 119.751 120.1307 120.0847 119.8139 120.1013 119.8797 120.0246 120.0956 120.6563 119.6895 119.6435 119.8299 119.4511 120.7178 119.8247 119.4872 120.6864 120.2271 119.7275 120.0427 120.1936 119.695 120.1111 120.2742 119.8436 119.8821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 19 19 18 18 33 33 2 2 -1 -2 176.7878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9719 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 4 4 17 17 19 19 2 2 17 17 19 19 2 2 4 4 19 19 2 2 4 4 17 17 1 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 15 15 22 22 15 15 17 17 1 1 21 21 16 16 24 24 16 16 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 19 19 19 19 19 19 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 17 17 17 17 22 22 22 22 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 15 3 15 3 15 5 6 5 6 5 6 16 20 16 20 16 20 18 21 18 21 18 21 16 16 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 17 22 1 20 1 20 23 24 23 24 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 -17.4882 161.627 -162.4304 16.6848 93.3507 -87.5341 49.5569 -129.232 -173.843 7.3681 -56.5895 124.6216 -12.8956 175.8348 -155.5217 33.2086 86.2386 -85.0311 13.569 -166.9863 137.1911 -43.3641 -90.7772 88.6676 -13.5858 165.5247 -178.6936 1.2212 0.1172 -179.968 178.9303 -0.1922 0.1239 -178.9985 -0.2634 179.8703 179.8221 -0.0441 -0.2198 -179.8995 178.9046 -0.775 0.1671 -179.901 -179.9672 -0.0353 0.0734 -179.8585 179.7514 -0.1805 5.5666 -177.3262 5.6991 176.9693 -171.2439 0.0263 177.5177 -2.8344 -5.7189 173.929 91.4146 -85.8584 -89.8485 92.8785 179.5724 -0.6446 -0.0772 179.7059 -179.3502 0.4946 0.3059 -179.8492 -0.1626 179.8684 -179.9479 0.0831 -0.2947 179.8249 179.8636 -0.0167 0.1761 -179.8888 -179.855 0.0801 0.052 -179.8831 179.932 -0.0032 -179.2151 0.3902 -0.4084 179.1969 178.4545 -1.0716 -0.3639 -179.89 0.8149 -179.7838 -178.7854 0.616 0.7298 -179.4548 -179.7499 0.0655 -0.453 179.4858 -179.8525 0.0863 -0.3277 179.7335 179.8576 -0.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.06592 0.00207 0.00374 0.00400 0.00559 0.00968 0.00984 0.01448 0.01624 0.01675 0.01682 0.01791 0.01821 0.01841 0.01865 0.01892 0.01933 0.02235 0.02253 0.02356 0.02440 0.02480 0.02502 0.02588 0.02623 0.02636 0.02691 0.02790 0.02807 0.02901 0.02931 0.02983 0.03001 0.03017 0.03054 0.03056 0.03390 0.03516 0.04046 0.05429 0.05621 0.06388 0.08456 0.09129 0.09684 0.10774 0.10818 0.10824 0.11169 0.11397 0.11492 0.11545 0.11620 0.11882 0.12090 0.12167 0.12190 0.12271 0.12432 0.12625 0.12711 0.15357 0.15902 0.18450 0.19149 0.19209 0.19251 0.19300 0.19327 0.19354 0.19689 0.19964 0.20209 0.21164 0.21534 0.24528 0.25375 0.26490 0.27673 0.29552 0.30122 0.31881 0.32999 0.34457 0.35220 0.36052 0.36384 0.36401 0.36415 0.36425 0.36480 0.36557 0.36575 0.36601 0.36639 0.36662 0.36693 0.36767 0.36982 0.37157 0.37306 0.37785 0.37906 0.38692 0.41271 0.43233 0.43260 0.43538 0.44045 0.44443 0.44597 0.47624 0.48935 0.48952 0.48999 0.49089 0.49134 0.51623 0.52676 0.52810 0.52955 0.84162 0.89315 R4 A37 A36 R3 A35 1 -0.80015 -0.32778 0.18435 0.17357 0.14361 D1 D7 R22 D8 A3 Angle between quadratic step and forces= 69.46 degrees. 1 2 0.00034869 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.93610 2.81641 2.66450 3.53946 2.28117 2.61812 2.65111 2.64758 2.63127 2.06207 2.63484 2.06330 2.63785 2.06438 2.63513 2.06438 2.06459 2.51348 2.68747 2.79047 2.05629 2.36853 2.66657 2.05409 2.65030 2.65177 2.63229 2.06273 2.62973 2.06215 2.63702 2.06405 2.63863 2.06426 2.06465 2.66916 2.66668 2.62167 2.06300 2.62719 2.06264 2.64373 2.06357 2.63828 2.06353 2.06419 2.10203 1.79072 1.67521 2.18737 1.82579 1.78817 2.20035 1.87512 2.20760 2.10071 2.10702 2.07527 2.10306 2.08646 2.09366 2.10348 2.09176 2.08785 2.09799 2.08885 2.09635 2.09738 2.08840 2.09739 2.08918 2.09714 2.09686 1.86331 1.99200 2.10239 2.18757 1.85692 2.20759 2.20751 2.02948 1.81572 2.43792 2.11864 2.08649 2.07804 2.10133 2.09981 2.08204 2.10235 2.07252 2.10831 2.09646 2.09005 2.09668 2.09587 2.09115 2.09616 2.09230 2.09483 2.09606 2.10585 2.08897 2.08817 2.09143 2.08481 2.10692 2.09134 2.08544 2.10637 2.09836 2.08964 2.09514 2.09777 2.08907 2.09633 2.09918 2.09167 2.09234 3.08553 3.17601 -0.30523 2.82092 -2.83494 0.29121 1.62928 -1.52776 0.86493 -2.25552 -3.03413 0.12860 -0.98767 2.17506 -0.22507 3.06890 -2.71437 0.57960 1.50515 -1.48407 0.23682 -2.91446 2.39444 -0.75685 -1.58436 1.54754 -0.23712 2.88895 -3.11879 0.02131 0.00205 -3.14103 3.12292 -0.00335 0.00216 -3.12411 -0.00460 3.13933 3.13849 -0.00077 -0.00384 -3.13984 3.12247 -0.01353 0.00292 -3.13986 -3.14102 -0.00062 0.00128 -3.13912 3.13725 -0.00315 0.09716 -3.09493 0.09947 3.08870 -2.98877 0.00046 3.09827 -0.04947 -0.09981 3.03563 1.59549 -1.49851 -1.56815 1.62103 3.13413 -0.01125 -0.00135 3.13646 -3.13025 0.00863 0.00534 -3.13896 -0.00284 3.13930 -3.14068 0.00145 -0.00514 3.13854 3.13921 -0.00029 0.00307 -3.13965 -3.13906 0.00140 0.00091 -3.13955 3.14041 -0.00006 -3.12789 0.00681 -0.00713 3.12758 3.11462 -0.01870 -0.00635 -3.13967 0.01422 -3.13782 -3.12039 0.01075 0.01274 -3.13208 -3.13723 0.00114 -0.00791 3.13262 -3.13902 0.00151 -0.00572 3.13694 3.13911 -0.00142 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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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-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00003 -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 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00013 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00018 -0.00024 -0.00015 -0.00021 -0.00019 -0.00025 0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00010 0.00009 0.00013 0.00012 0.00009 0.00009 0.00004 0.00005 -0.00004 -0.00005 0.00001 0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00008 -0.00009 -0.00009 -0.00010 0.00018 0.00017 0.00029 0.00028 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 2.93610 2.81641 2.66450 3.53951 2.28117 2.61813 2.65111 2.64758 2.63127 2.06207 2.63484 2.06330 2.63785 2.06438 2.63513 2.06438 2.06459 2.51348 2.68748 2.79047 2.05629 2.36853 2.66657 2.05409 2.65029 2.65177 2.63229 2.06273 2.62973 2.06215 2.63702 2.06405 2.63863 2.06426 2.06465 2.66916 2.66668 2.62167 2.06300 2.62719 2.06264 2.64372 2.06357 2.63829 2.06353 2.06419 2.10206 1.79072 1.67522 2.18736 1.82576 1.78818 2.20036 1.87513 2.20758 2.10071 2.10702 2.07527 2.10306 2.08646 2.09367 2.10348 2.09176 2.08785 2.09799 2.08885 2.09635 2.09738 2.08840 2.09739 2.08918 2.09714 2.09686 1.86331 1.99200 2.10239 2.18757 1.85692 2.20760 2.20751 2.02951 1.81570 2.43791 2.11864 2.08649 2.07804 2.10133 2.09981 2.08204 2.10235 2.07252 2.10831 2.09646 2.09005 2.09668 2.09587 2.09115 2.09616 2.09230 2.09482 2.09606 2.10583 2.08900 2.08818 2.09142 2.08481 2.10693 2.09133 2.08545 2.10638 2.09836 2.08964 2.09514 2.09778 2.08907 2.09633 2.09918 2.09167 2.09234 3.08551 3.17588 -0.30525 2.82091 -2.83498 0.29118 1.62923 -1.52779 0.86475 -2.25577 -3.03429 0.12838 -0.98786 2.17481 -0.22506 3.06890 -2.71440 0.57956 1.50517 -1.48406 0.23692 -2.91437 2.39456 -0.75672 -1.58427 1.54763 -0.23708 2.88900 -3.11884 0.02127 0.00206 -3.14102 3.12297 -0.00332 0.00215 -3.12414 -0.00461 3.13933 3.13848 -0.00077 -0.00384 -3.13984 3.12249 -0.01352 0.00292 -3.13986 -3.14103 -0.00062 0.00129 -3.13912 3.13726 -0.00315 0.09712 -3.09497 0.09949 3.08872 -2.98874 0.00049 3.09819 -0.04956 -0.09990 3.03554 1.59566 -1.49834 -1.56787 1.62132 3.13412 -0.01127 -0.00135 3.13646 -3.13024 0.00864 0.00534 -3.13896 -0.00284 3.13930 -3.14068 0.00145 -0.00515 3.13853 3.13921 -0.00029 0.00308 -3.13965 -3.13906 0.00140 0.00091 -3.13955 3.14041 -0.00006 -3.12789 0.00681 -0.00710 3.12759 3.11462 -0.01870 -0.00637 -3.13969 0.01421 -3.13783 -3.12040 0.01075 0.01274 -3.13207 -3.13723 0.00114 -0.00791 3.13262 -3.13903 0.00150 -0.00571 3.13695 3.13911 -0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001521 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.794334e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 16 16 17 18 18 19 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 17 19 3 15 5 6 7 8 9 10 11 12 11 13 14 16 17 22 20 19 33 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.5537 1.4904 1.41 1.873 1.2071 1.3854 1.4029 1.401 1.3924 1.0912 1.3943 1.0919 1.3959 1.0924 1.3945 1.0924 1.0925 1.3301 1.4221 1.4767 1.0881 1.2534 1.4111 1.087 1.4025 1.4033 1.3929 1.0916 1.3916 1.0912 1.3954 1.0922 1.3963 1.0924 1.0926 1.4125 1.4111 1.3873 1.0917 1.3902 1.0915 1.399 1.092 1.3961 1.092 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 17 1 1 3 1 1 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 2 15 15 17 1 1 16 1 1 18 16 16 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 16 16 16 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 4 17 19 17 19 19 3 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 17 22 22 16 20 20 18 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 120.4376 102.6005 95.9827 125.3271 104.6102 102.4548 126.0708 107.4365 126.4861 120.3616 120.7234 118.9041 120.4964 119.5454 119.9581 120.5206 119.8488 119.6249 120.2057 119.6821 120.112 120.1712 119.6565 120.1715 119.7014 120.1574 120.1412 106.7596 114.1331 120.4578 125.3386 106.3936 126.4858 126.4811 116.2806 104.0332 139.6826 121.389 119.547 119.0631 120.3973 120.3103 119.292 120.4559 118.7469 120.7971 120.1183 119.751 120.1307 120.0847 119.8139 120.1013 119.8797 120.0246 120.0956 120.6563 119.6895 119.6435 119.8299 119.4511 120.7178 119.8247 119.4872 120.6864 120.2271 119.7275 120.0427 120.1936 119.695 120.1111 120.2742 119.8436 119.8821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 19 18 33 2 -1 176.7878 -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 4 4 17 17 19 19 2 2 17 17 19 19 2 2 4 4 19 19 2 2 4 4 17 17 1 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 15 15 22 22 15 15 17 17 1 1 21 21 16 16 24 24 16 16 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 19 19 19 19 19 19 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 17 17 17 17 22 22 22 22 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 3 15 3 15 3 15 5 6 5 6 5 6 16 20 16 20 16 20 18 21 18 21 18 21 16 16 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 17 22 1 20 1 20 23 24 23 24 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 -17.4882 161.627 -162.4304 16.6848 93.3507 -87.5341 49.5569 -129.232 -173.843 7.3681 -56.5895 124.6216 -12.8956 175.8348 -155.5217 33.2086 86.2386 -85.0311 13.569 -166.9863 137.1911 -43.3641 -90.7772 88.6676 -13.5858 165.5247 -178.6936 1.2212 0.1172 -179.968 178.9303 -0.1922 0.1239 -178.9985 -0.2634 179.8703 179.8221 -0.0441 -0.2198 -179.8995 178.9046 -0.775 0.1671 -179.901 -179.9672 -0.0353 0.0734 -179.8585 179.7514 -0.1805 5.5666 -177.3262 5.6991 176.9693 -171.2439 0.0263 177.5177 -2.8344 -5.7189 173.929 91.4146 -85.8584 -89.8485 92.8785 179.5724 -0.6446 -0.0772 179.7059 -179.3502 0.4946 0.3059 -179.8492 -0.1626 179.8684 -179.9479 0.0831 -0.2947 179.8249 179.8636 -0.0167 0.1761 -179.8888 -179.855 0.0801 0.052 -179.8831 179.932 -0.0032 -179.2151 0.3902 -0.4084 179.1969 178.4545 -1.0716 -0.3639 -179.89 0.8149 -179.7838 -178.7854 0.616 0.7298 -179.4548 -179.7499 0.0655 -0.453 179.4858 -179.8525 0.0863 -0.3277 179.7335 179.8576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 43 43 43 1.00e+00 60 F 0.000000 1.553719 0.000000 2.465736 1.207145 0.000000 1.490380 2.642248 3.054323 0.000000 2.510591 3.174240 3.090775 1.402909 0.000000 2.513509 3.774334 4.261307 1.401041 2.414774 0.000000 3.791324 4.502963 4.298974 2.426852 1.392407 2.786849 0.000000 2.715371 2.947126 2.631145 2.160703 1.091199 3.404270 2.155687 0.000000 3.794920 4.946637 5.206819 2.427160 2.787354 1.394297 2.412863 3.878552 0.000000 2.726456 4.016831 4.718368 2.162819 3.407164 1.091851 3.878580 4.309958 2.154361 0.000000 4.296870 5.246297 5.225749 2.806647 2.417235 2.417208 1.395889 3.405519 1.394452 3.403618 0.000000 4.663099 5.180702 4.775390 3.413836 2.153751 3.879263 1.092423 2.478274 3.404694 4.970987 2.161471 0.000000 4.667329 5.857514 6.180540 3.413579 3.879763 2.155173 3.405319 4.970962 1.092422 2.474583 2.160812 4.310517 0.000000 5.389384 6.307054 6.210121 3.899181 3.407559 3.407804 2.162046 4.307541 2.160581 4.304998 1.092534 2.492814 2.492092 0.000000 2.371405 1.385450 2.316383 3.747221 4.491285 4.685610 5.828339 4.278928 5.981901 4.637985 6.468198 6.547442 6.788617 7.544295 0.000000 2.267700 2.179752 3.337924 3.674979 4.741860 4.308351 6.022668 4.781389 5.690152 3.987340 6.424882 6.885651 6.358861 7.506651 1.330077 0.000000 1.409995 2.314725 3.467131 2.576741 3.827101 3.025750 5.000245 4.120606 4.419251 2.688018 5.243180 5.951939 5.063380 6.314084 2.310490 1.422145 0.000000 2.675428 2.642365 3.203938 3.685473 3.907225 4.913515 5.227453 3.362843 6.016653 5.219805 6.151497 5.724320 6.972550 7.179508 2.918157 3.281442 3.265673 0.000000 1.872999 2.555152 3.268727 2.671631 3.077880 3.793532 4.351524 2.842757 4.883524 4.116900 5.114916 4.992357 5.805211 6.150584 3.112642 3.128354 2.575916 1.253371 0.000000 2.235345 3.383988 4.506521 2.997231 4.340417 3.009224 5.348990 4.804262 4.340899 2.384111 5.353212 6.363676 4.799944 6.369903 3.344736 2.246486 1.088141 3.996272 3.144770 0.000000 2.382645 3.458091 4.142568 2.700618 3.088163 3.571857 4.142882 3.086609 4.513455 3.922637 4.755093 4.806870 5.370674 5.730266 4.074179 3.859811 2.982782 2.197732 1.086978 3.211894 0.000000 3.694983 3.590906 4.687417 5.065039 6.194562 5.519517 7.454361 6.243121 6.906227 4.991773 7.765341 8.342553 7.450711 8.834384 2.437375 1.476654 2.575332 4.323716 4.316158 2.941745 4.970979 0.000000 4.388907 4.682068 5.838901 5.588770 6.857804 5.743246 8.014796 7.073313 7.087118 5.003975 8.118208 8.982538 7.459180 9.146661 3.713864 2.510928 3.032215 5.233170 5.004203 2.873439 5.412972 1.402476 0.000000 4.722943 4.208515 5.123783 6.155009 7.148221 6.751692 8.461678 7.033429 8.132188 6.299256 8.899533 9.272221 8.727889 9.977175 2.844443 2.488636 3.821013 4.858324 5.172908 4.319935 5.969702 1.403255 2.418283 0.000000 5.769852 5.961412 7.086136 6.981254 8.247926 7.094195 9.406887 8.437403 8.416096 6.299732 9.485291 10.375008 8.721910 10.501483 4.862806 3.786181 4.423745 6.384017 6.272000 4.211162 6.674606 2.425745 1.392949 2.789075 0.000000 4.115515 4.754642 5.936864 5.114488 6.452571 5.061803 7.503244 6.812060 6.349288 4.231100 7.463061 8.516647 6.630491 8.453180 4.062531 2.741034 2.708366 5.293338 4.811725 2.184904 5.023001 2.168787 1.091552 3.412841 2.149328 0.000000 6.026475 5.596596 6.509277 7.440968 8.489511 7.931580 9.789062 8.402487 9.312090 7.369731 10.160801 10.625380 9.827959 11.231044 4.235934 3.770748 4.996203 6.077924 6.404809 5.302971 7.130607 2.425957 2.790034 1.391593 2.416263 3.881524 0.000000 4.700602 3.853668 4.580279 6.138215 6.963349 6.910098 8.304421 6.708361 8.262548 6.611846 8.884792 9.024950 8.954144 9.962919 2.482029 2.676444 4.095200 4.584456 5.092490 4.809615 6.018553 2.152405 3.401858 1.091241 3.880231 4.308473 2.163872 0.000000 6.469068 6.346027 7.375191 7.800057 8.977326 8.082437 10.214352 9.028741 9.440145 7.372494 10.425332 11.126612 9.827905 11.470482 5.074325 4.279311 5.241706 6.749541 6.881257 5.261561 7.439443 2.802815 2.416263 2.415421 1.395450 3.400547 1.396303 3.409873 0.000000 6.466127 6.836639 7.988289 7.562870 8.880606 7.509112 9.965010 9.160093 8.767208 6.625146 9.918633 10.969132 8.956516 10.893595 5.828003 4.663758 5.073148 7.190815 6.963660 4.646626 7.229637 3.413316 2.154829 3.881318 1.092248 2.469013 3.407596 4.972458 2.161130 0.000000 6.871762 6.262990 7.059049 8.308988 9.278649 8.879849 10.602262 9.103293 10.257865 8.366823 11.048870 11.389509 10.809570 12.123609 4.877995 4.641995 5.946924 6.701025 7.176407 6.335023 7.968962 3.414028 3.882392 2.154377 3.407366 4.973882 1.092359 2.493432 2.161676 4.311535 0.000000 7.556097 7.429766 8.443370 8.877542 10.065012 9.119623 11.295838 10.117146 10.464912 8.371403 11.480495 12.214113 10.809720 12.517535 6.142305 5.371862 6.313040 7.764142 7.924727 6.273327 8.458041 3.895381 3.406105 3.405691 2.160263 4.300061 2.161787 4.314272 1.092566 2.490421 2.492015 0.000000 3.843835 3.294050 3.602728 4.923978 5.009943 6.206649 6.323316 4.272816 7.308072 6.504735 7.361817 6.688551 8.289043 8.373558 3.263589 3.933575 4.339325 1.411087 2.663053 5.153705 3.575799 4.742700 5.822012 4.873370 6.807338 6.114853 6.013693 4.366656 6.891797 7.708981 6.424376 7.842179 0.000000 4.690502 4.118960 4.603053 5.959072 6.252698 7.136722 7.600535 5.603049 8.343246 7.255285 8.549527 8.038476 9.260648 9.590934 3.599704 4.095900 4.798666 2.453307 3.612498 5.523950 4.472285 4.461990 5.498533 4.298516 6.244034 5.981445 5.215703 3.827745 6.122714 7.160362 5.499145 6.971097 1.412457 0.000000 4.594027 3.804870 3.648932 5.439039 5.183249 6.814757 6.386560 4.241578 7.769329 7.280429 7.588981 6.538131 8.815006 8.529750 4.043764 4.979084 5.362090 2.440294 3.559575 6.260428 4.426205 5.899275 7.073682 5.921072 8.077973 7.373894 7.088568 5.233598 8.086366 9.017671 7.385452 9.031640 1.411148 2.440910 0.000000 5.937660 5.147687 5.434471 7.191808 7.379360 8.414184 8.710205 6.626950 9.603090 8.556082 9.738027 9.055955 10.545368 10.764318 4.563414 5.216636 6.071645 3.715838 4.929952 6.838793 5.802686 5.431526 6.521946 4.947605 7.100954 7.134014 5.686953 4.307875 6.733571 8.052394 5.707178 7.468157 2.422637 1.387328 2.800616 0.000000 4.613236 4.280985 5.008698 5.962508 6.473719 6.997125 7.830559 5.982720 8.268884 6.965042 8.638350 8.386593 9.106662 9.700070 3.565652 3.706214 4.418644 2.681679 3.600468 4.991823 4.356341 3.815084 4.681324 3.727475 5.340710 5.177684 4.524800 3.518284 5.273680 6.205159 4.912965 6.102013 2.168672 1.091692 3.427387 2.159571 0.000000 5.859726 4.895551 4.652264 6.768709 6.504047 8.143237 7.681569 5.532026 9.111476 8.575146 8.912404 7.765531 10.157955 9.837527 4.911302 5.925233 6.519998 3.709679 4.893831 7.440519 5.771666 6.649358 7.882527 6.391291 8.742327 8.325290 7.424117 5.577123 8.541072 9.726695 7.522183 9.402705 2.423960 2.801284 1.390250 2.423982 3.892841 0.000000 4.443779 3.739348 3.347727 5.010165 4.503419 6.408229 5.592347 3.475195 7.214919 7.016621 6.870861 5.623058 8.290555 7.750803 4.335778 5.292131 5.452335 2.661724 3.507387 6.352335 4.271909 6.404452 7.555001 6.584568 8.668494 7.734934 7.835317 5.918790 8.794100 9.582496 8.203235 9.785265 2.167730 3.427703 1.091504 3.892072 4.324827 2.161716 0.000000 6.435940 5.475956 5.454461 7.542188 7.488625 8.859945 8.747544 6.598657 9.947146 9.146314 9.901029 8.938394 10.951660 10.876940 5.136146 6.029307 6.825928 4.205225 5.455670 7.692980 6.351914 6.450865 7.644917 5.967622 8.312030 8.223648 6.799546 5.170400 7.937666 9.298136 6.757919 8.695126 2.794322 2.415794 2.415420 1.398999 3.410141 1.396120 3.409117 0.000000 6.714266 5.956162 6.335177 8.041651 8.337458 9.199333 9.687717 7.636229 10.439247 9.242590 10.661731 10.080459 11.341003 11.705111 5.182629 5.697919 6.659445 4.599335 5.756735 7.352398 6.593234 5.634687 6.629059 4.965381 6.998572 7.340377 5.446703 4.404639 6.469126 7.922742 5.319870 7.074231 3.413042 2.149323 3.892596 1.091995 2.486508 3.412755 4.984063 2.163175 0.000000 6.589664 5.563616 5.106743 7.357259 6.918062 8.752782 7.988301 5.881912 9.621152 9.272198 9.286092 7.934320 10.691209 10.148304 5.719598 6.819198 7.373867 4.589086 5.700005 8.326111 6.542879 7.610517 8.877293 7.333546 9.759372 9.307759 8.378297 6.459524 9.538133 10.757730 8.428137 10.398179 3.413773 3.893235 2.151581 3.413659 4.984773 1.091974 2.488252 2.161296 4.314203 0.000000 7.488467 6.457866 6.367589 8.595651 8.510902 9.917939 9.749308 7.594313 10.999485 10.200657 10.927541 9.893892 12.008568 11.890899 6.063263 6.981971 7.853809 5.297520 6.547702 8.727522 7.440954 7.301906 8.501146 6.669154 9.066863 9.147573 7.375265 5.827390 8.561104 10.062022 7.184098 9.237945 3.886643 3.403059 3.403546 2.161318 4.310219 2.159141 4.310182 1.092322 2.489280 2.488155 0.000000 0.2463988 0.1672178 0.1077474 1 -1053.55474081 0.1462 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.35D-14 1.00D-09 XBig12= 4.42D+02 7.33D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 5.07D+01 1.13D+00. 129 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 2.25D+00 3.10D-01. 129 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 4.81D-02 2.67D-02. 129 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 7.08D-04 2.55D-03. 129 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 8.52D-06 3.04D-04. 129 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 9.81D-08 2.01D-05. 91 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 7.87D-10 1.61D-06. 20 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 6.58D-12 1.83D-07. 3 vectors produced by pass 9 Test12= 6.35D-14 1.00D-09 XBig12= 6.91D-14 1.80D-08. 3 vectors produced by pass 10 Test12= 6.35D-14 1.00D-09 XBig12= 7.81D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1020 with 132 vectors. Isotropic polarizability for W= 0.000000 456.46 Bohr**3. 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0.4791 0.8765 0.0473 -0.0155 4.0E-4 0.0151 -8.27 0.236 8.035 -2.951 0.084 2.867 -2.759 0.079 2.68 20 H 1 -0.0635 0.8428 -0.5345 0.981 -0.0456 -0.1885 0.1832 0.5363 0.8239 -0.0042 0.0012 0.003 -2.253 0.653 1.6 -0.804 0.233 0.571 -0.752 0.218 0.534 21 H 1 0.2354 0.938 0.2546 0.2124 -0.3052 0.9283 0.9484 -0.1644 -0.2711 -0.0019 2.0E-4 0.0017 -0.256 0.022 0.234 -0.091 0.008 0.083 -0.085 0.007 0.078 22 C 13 0.2187 -0.0174 0.9756 0.6268 0.7688 -0.1268 0.7478 -0.6393 -0.179 -0.0018 -4.0E-4 0.0022 -0.235 -0.055 0.29 -0.084 -0.02 0.104 -0.078 -0.018 0.097 23 C 13 0.1707 0.8423 0.5113 0.781 0.2007 -0.5914 0.6007 -0.5003 0.6235 -0.0011 0.0 0.0011 -0.154 0.0 0.153 -0.055 0.0 0.055 -0.051 0.0 0.051 24 C 13 0.6406 0.7474 0.1761 0.76 -0.6499 -0.0067 -0.1095 -0.1382 0.9843 -0.001 -1.0E-4 0.0011 -0.134 -0.01 0.145 -0.048 -0.004 0.052 -0.045 -0.003 0.048 25 C 13 0.9004 0.4084 0.1498 -0.316 0.8508 -0.4198 -0.2989 0.3307 0.8951 -0.0023 0.0011 0.0013 -1.238 0.564 0.674 -0.442 0.201 0.241 -0.413 0.188 0.225 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3.872 4.305 -2.918 1.382 1.536 -2.728 1.292 1.436 33 C 13 0.7839 -0.5577 -0.2728 0.6208 0.7011 0.3507 -0.0044 -0.4443 0.8959 -0.0401 -0.0394 0.0795 -5.382 -5.281 10.663 -1.92 -1.884 3.805 -1.795 -1.762 3.557 34 C 13 -0.2467 0.8663 0.4344 0.969 0.2134 0.1248 -0.0154 -0.4517 0.892 -0.0408 -0.0403 0.0811 -5.475 -5.413 10.889 -1.954 -1.932 3.885 -1.826 -1.806 3.632 35 C 13 -0.026 -0.4452 0.8951 0.4858 0.7769 0.4005 0.8737 -0.4452 -0.1961 -0.0408 0.0187 0.0222 -5.481 2.503 2.978 -1.956 0.893 1.063 -1.828 0.835 0.993 36 C 13 -0.229 0.7198 0.6553 0.056 -0.6624 0.7471 0.9718 0.2078 0.1114 -0.0042 -0.0013 0.0055 -2.215 -0.695 2.91 -0.79 -0.248 1.038 -0.739 -0.232 0.971 37 H 1 -0.0279 -0.4491 0.893 0.9852 0.1389 0.1007 -0.1692 0.8826 0.4386 -0.0418 0.019 0.0228 -5.614 2.549 3.066 -2.003 0.909 1.094 -1.873 0.85 1.023 38 C 13 0.8463 -0.3748 -0.3785 0.1217 -0.5556 0.8225 0.5186 0.7421 0.4246 -0.004 -0.0014 0.0054 -2.115 -0.753 2.869 -0.755 -0.269 1.024 -0.706 -0.251 0.957 39 H 1 0.8181 0.5023 0.2801 -0.5745 0.7371 0.356 -0.0276 -0.4521 0.8915 -0.0447 -0.0408 0.0855 -5.997 -5.47 11.467 -2.14 -1.952 4.092 -2.0 -1.825 3.825 40 C 13 0.3437 0.5594 0.7542 0.2194 0.7331 -0.6438 0.9131 -0.3868 -0.1292 -0.0014 -0.001 0.0025 -0.76 -0.553 1.313 -0.271 -0.197 0.469 -0.254 -0.184 0.438 41 H 1 0.9393 0.2235 -0.2602 0.3286 -0.3689 0.8694 -0.0983 0.9022 0.42 -0.0015 -0.0011 0.0026 -0.819 -0.566 1.385 -0.292 -0.202 0.494 -0.273 -0.189 0.462 42 H 1 -710.6017 -5.1978 -1.9512 -0.0006 0.0001 0.0006 6.2322 15.4891 27.1802 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -710.6017 15.2689 26.8719 36.7006 41.6307 50.8741 55.3509 76.3009 91.5192 116.8881 145.8274 163.6870 196.5250 214.2672 236.4955 249.9982 274.2309 309.5225 335.1960 386.4337 415.5868 420.0142 423.3688 437.0553 456.5165 484.9338 498.9309 530.5775 546.1023 577.1223 631.4947 632.3490 634.1119 657.0176 670.6743 681.2706 699.9811 709.6381 720.0480 724.9862 750.3451 762.8025 774.4785 783.5768 783.7754 794.6833 799.8090 842.1675 870.9908 878.2832 882.6961 912.1771 953.1981 965.7346 968.3792 982.6893 1012.6189 1013.9612 1020.1905 1022.2094 1023.2707 1023.8986 1031.9018 1046.5183 1047.5379 1052.9894 1053.9528 1062.1553 1065.1923 1077.7452 1107.5533 1111.1868 1121.3054 1168.3829 1168.5175 1168.8446 1183.1170 1184.5453 1196.6804 1199.5160 1234.6086 1242.8764 1252.0964 1322.8124 1329.6308 1337.1396 1365.9045 1367.7616 1374.3199 1416.9734 1430.9162 1481.6325 1489.0254 1497.1332 1521.5349 1523.3525 1551.7303 1572.3878 1645.6340 1667.0549 1671.6338 1674.5903 1694.3575 1695.5695 1851.2429 1962.8453 3205.4750 3206.7397 3210.3036 3213.9855 3215.7968 3218.4955 3221.4544 3223.8577 3224.5902 3228.8225 3231.6025 3232.4395 3235.3878 3235.7279 3237.7705 3269.9715 3299.3406 8.5992 5.4410 3.7208 4.7300 4.8015 5.1047 4.1636 5.3299 5.8173 6.3544 7.2201 5.2696 5.2910 6.4978 4.0948 5.9601 4.3521 5.5203 4.4887 6.2380 2.8726 2.8208 2.8608 4.3730 6.5899 5.0868 3.4071 3.6859 4.5406 4.3916 6.2709 6.3388 6.1609 4.5355 7.0736 5.6217 2.3073 1.6930 1.7266 1.5709 1.5734 5.4010 1.8263 3.0697 2.8839 2.5743 2.3188 2.6827 1.2504 1.2486 1.2534 7.1530 1.4241 1.4058 1.7837 1.4991 4.4696 4.4701 5.6669 4.8450 1.3852 1.4072 1.3861 1.3543 1.3602 1.3627 2.0752 2.2345 1.9065 1.8684 1.4413 1.5035 1.5511 1.1144 1.0872 1.0840 1.4669 2.0675 1.1189 1.1877 3.8269 2.2061 4.0348 1.5547 1.7280 1.5638 4.1127 3.9960 3.7753 4.5478 4.5427 2.4941 2.5013 2.8204 2.3972 3.0486 2.9272 4.5686 5.8121 6.2644 6.3593 6.1508 6.3329 6.2307 13.0317 7.6392 1.0872 1.0875 1.0876 1.0910 1.0915 1.0907 1.0953 1.0958 1.0948 1.0990 1.0983 1.0979 1.1015 1.0977 1.0968 1.0965 1.1194 2.5584 0.0007 0.0016 0.0038 0.0049 0.0078 0.0075 0.0183 0.0287 0.0512 0.0905 0.0832 0.1204 0.1758 0.1349 0.2195 0.1928 0.3116 0.2971 0.5488 0.2923 0.2932 0.3021 0.4922 0.8092 0.7048 0.4997 0.6113 0.7978 0.8618 1.4734 1.4934 1.4596 1.1535 1.8746 1.5373 0.6661 0.5023 0.5274 0.4865 0.5219 1.8516 0.6454 1.1105 1.0438 0.9578 0.8740 1.1211 0.5589 0.5675 0.5754 3.5067 0.7623 0.7725 0.9855 0.8529 2.7003 2.7077 3.4750 2.9828 0.8546 0.8692 0.8696 0.8739 0.8794 0.8902 1.3582 1.4853 1.2745 1.2787 1.0417 1.0938 1.1490 0.8964 0.8746 0.8725 1.2097 1.7092 0.9440 1.0069 3.4368 2.0078 3.7269 1.6028 1.8000 1.6473 4.5208 4.4045 4.2012 5.3799 5.4801 3.2258 3.2676 3.7247 3.2698 4.1683 4.1527 6.6551 9.2737 10.2571 10.4699 10.1624 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