Gaussian 16 GINC-C308-008 MDIXON21 Title Card Required ES64L-G16RevC.01 30-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 318.23989999999986 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;29;30;31;32;34;36;40;5;6;7;8;42;22;11;12;13;15;16;17;20;23;24;25;26;27;28;33;35;37;38;39;41/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3467,.9359,-2.0805;-.5922,.4384,-1.1656;-1.9406,.2306,-1.5673;-1.4956,1.7584,-3.3445;-2.299,.7266,-2.789;-.1163,1.4007,-3.2659;1.5817,.9821,-1.9274;-2.7853,-.3807,-.9387;-.1889,-.1359,.1552;-1.8356,1.833,-4.8126;-2.8855,2.0948,-4.929;-1.2222,2.5938,-5.2923;-1.6492,.868,-5.2804;-1.7373,3.0722,-2.6195;-1.124,3.8504,-3.0709;-2.7865,3.3464,-2.7152;-1.488,2.9902,-1.5622;-.0328,1.3877,2.3733;1.0024,1.693,1.3098;1.9674,1.9789,1.7221;-.1178,-2.3917,1.1515;-1.3201,.4324,1.5238;.3998,.8199,3.1955;.6555,2.4579,.6167;-.4792,2.2995,2.7614;-.1438,-3.3823,.6992;1.6561,.6147,-.3947;-1.0445,-2.231,1.701;1.0715,-2.2665,2.0688;.9197,-1.8301,3.3809;2.3496,-2.5689,1.5957;2.0276,-1.6878,4.2093;-.0721,-1.596,3.7509;3.4568,-2.4198,2.4179;2.4715,-2.9158,.5756;3.2964,-1.9763,3.7269;1.8987,-1.3461,5.2281;4.4439,-2.654,2.0413;4.16,-1.8596,4.3684;1.1651,.4398,.5387;1.6725,-.2605,1.0834;-.0667,-1.5147,.019; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-2678396.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 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=1,25=1,30=1/1,2,3,16 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 4 4 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 27 29 29 30 30 31 31 32 32 34 34 36 40 2 6 7 3 9 5 8 5 6 10 14 22 40 42 11 12 13 15 16 17 19 22 23 25 20 24 40 26 28 29 42 40 30 31 32 33 34 35 36 37 36 38 39 41 1.4022 1.3548 1.2454 1.4223 1.4956 1.3664 1.2175 1.4207 1.4271 1.5088 1.5199 1.8643 1.5204 1.3909 1.0883 1.0886 1.0885 1.0888 1.0886 1.0894 1.5152 1.8142 1.0889 1.0869 1.0876 1.0889 1.4804 1.0893 1.0892 1.5072 1.4333 1.0691 1.391 1.3961 1.3907 1.0841 1.387 1.0843 1.3878 1.0822 1.3914 1.0822 1.0821 1.022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 22 22 40 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 22 22 23 18 18 18 20 20 24 26 26 26 28 28 29 9 21 21 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 9 9 9 19 19 27 9 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 40 40 40 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 22 40 42 40 42 42 11 12 13 12 13 13 15 16 17 16 17 17 22 23 25 23 25 25 20 24 40 24 40 40 28 29 42 29 42 42 18 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 27 41 27 41 41 21 117.6382 126.6565 115.6982 120.155 122.1333 116.6813 116.6259 125.8228 117.5132 110.0606 106.7958 110.5671 106.4858 110.1236 112.6766 117.7048 117.6707 111.5677 108.5114 108.5307 103.8751 115.3018 108.7716 109.4728 109.6571 109.613 109.1725 109.4186 109.4922 109.2938 109.2113 111.1924 109.0535 109.1026 108.9559 105.2051 111.325 111.2395 111.1569 108.5105 109.3239 113.1479 111.752 105.6703 109.8383 108.8102 107.3397 108.8664 110.3094 103.2514 110.6086 109.7971 113.6982 94.2249 120.9347 119.8818 119.1742 120.4712 119.3079 120.22 120.4394 119.4063 120.153 119.9991 119.8838 120.1161 119.997 119.9071 120.095 119.9131 120.0761 120.0106 110.7328 104.517 108.4842 111.5168 110.9161 110.457 121.7389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 40 42 2 2 2 22 22 22 42 42 42 2 22 40 22 22 22 23 23 23 25 25 25 19 23 25 18 18 18 20 20 20 24 24 24 26 26 28 28 42 42 26 28 29 21 21 31 31 21 21 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 22 22 22 40 40 40 40 40 40 40 40 40 42 42 42 19 19 19 19 19 19 19 19 19 22 22 22 40 40 40 40 40 40 40 40 40 29 29 29 29 29 29 42 42 42 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 9 3 9 4 4 5 8 5 8 22 40 42 22 40 42 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 19 27 41 19 27 41 19 27 41 21 21 21 20 24 40 20 24 40 20 24 40 9 9 9 9 27 41 9 27 41 9 27 41 30 31 30 31 30 31 9 9 9 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 10.1687 178.1706 -168.8097 -0.8077 19.8955 -161.014 -9.7722 167.916 -178.4099 -0.7217 137.6084 23.7627 -94.2806 -53.9967 -167.8425 74.1142 -20.7531 161.3603 48.3081 163.5088 -73.5772 -47.9339 -163.3305 74.2145 61.8826 -178.3687 -58.1409 179.4625 -60.7887 59.439 -59.7062 60.0426 -179.7297 -179.1351 -59.9088 60.3596 59.0167 178.2429 -61.4886 -59.7111 59.5152 179.7836 -113.8887 2.8099 121.7185 89.5431 -30.6632 -148.5177 -29.2739 -149.4802 92.6653 -152.5668 87.2269 -30.6275 -159.6196 -33.6541 82.5025 -161.6861 73.706 -42.7302 -41.1814 -165.7893 77.7745 81.0167 -43.5912 -160.0275 22.719 -97.8964 141.855 47.9318 163.8656 -72.5707 169.7261 -74.34 49.2236 -71.4619 44.4719 168.0355 -128.0609 53.0556 -7.5604 173.5561 116.5111 -62.3724 171.867 55.9004 -68.609 -178.4614 1.189 0.4298 -179.9197 178.0778 -1.505 -0.8253 179.5919 0.2778 179.9091 -179.3695 0.2619 0.5127 -179.8259 -179.9077 -0.2463 -0.5966 179.5913 179.7729 -0.0392 0.2031 -179.9847 -179.4577 0.3546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 42 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00214 0.00331 0.00438 0.00701 0.00851 0.01036 0.01250 0.01378 0.01392 0.01662 0.01790 0.01809 0.02095 0.02195 0.02337 0.02580 0.02597 0.02650 0.02709 0.02930 0.02959 0.03127 0.03765 0.04194 0.04291 0.04325 0.04362 0.04391 0.04562 0.04762 0.05360 0.05777 0.06198 0.06515 0.06761 0.06973 0.07245 0.08002 0.08101 0.08182 0.08410 0.09419 0.09652 0.10143 0.10281 0.10469 0.10707 0.11247 0.11359 0.11764 0.11977 0.12236 0.12378 0.12620 0.12786 0.14045 0.14163 0.14580 0.14853 0.15329 0.16051 0.17035 0.17659 0.18209 0.18724 0.19182 0.19343 0.19515 0.19746 0.20078 0.21165 0.21904 0.22538 0.23773 0.25658 0.27319 0.27551 0.27804 0.28041 0.28579 0.29484 0.29811 0.30243 0.30607 0.31454 0.32416 0.33870 0.34398 0.34513 0.34813 0.34868 0.34915 0.35040 0.35115 0.35268 0.35394 0.35410 0.35508 0.35730 0.35889 0.35998 0.36147 0.36442 0.36507 0.36603 0.36710 0.39484 0.41441 0.42100 0.42517 0.42572 0.42797 0.47967 0.48080 0.52249 0.69194 0.78244 0.82026 0.90159 -8.09505096e-12 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.64880 2.56070 2.35329 2.68690 2.82543 2.58170 2.30147 2.68516 2.69723 2.85141 2.87194 3.52368 2.87296 2.62937 2.05706 2.05718 2.05734 2.05780 2.05784 2.05896 2.86207 3.42803 2.05839 2.05371 2.05493 2.05751 2.79760 2.05835 2.05852 2.84838 2.70672 2.01888 2.62787 2.63784 2.62749 2.04854 2.62167 2.04925 2.62265 2.04512 2.62859 2.04492 2.04486 1.93168 2.05242 2.21090 2.01973 2.09794 2.13595 2.03167 2.03610 2.19413 2.05225 1.92148 1.86393 1.92862 1.85793 1.92289 1.96691 2.05286 2.05440 1.94465 1.89591 1.89688 1.81354 2.01588 1.89191 1.91160 1.91352 1.91270 1.90560 1.90994 1.91042 1.90831 1.90462 1.94072 1.90308 1.90484 1.90192 1.83374 1.94214 1.94364 1.93928 1.89398 1.90974 1.97730 1.95037 1.84096 1.91745 1.89977 1.87300 1.89887 1.92308 1.80114 1.93042 1.91526 1.98956 1.64229 2.11016 2.09339 2.07963 2.10266 2.08286 2.09763 2.10248 2.08433 2.09636 2.09493 2.09167 2.09657 2.09411 2.09276 2.09628 2.09241 2.09595 2.09483 1.93315 1.82638 1.89047 1.94435 1.93504 1.93101 2.12459 0.17923 3.11294 -2.94368 -0.00997 0.34352 -2.81471 -0.16884 2.93098 -3.11458 -0.01476 2.38429 0.39683 -1.65825 -0.95779 -2.94526 1.28285 -0.36518 2.81468 0.84413 2.85434 -1.28388 -0.83456 -2.84856 1.29684 1.07364 -3.11895 -1.02176 3.12615 -1.06645 1.03074 -1.04725 1.04333 3.14052 -3.12206 -1.04191 1.05658 1.03395 3.11410 -1.07060 -1.03830 1.04185 3.14034 -2.00531 0.03295 2.10255 1.57135 -0.52585 -2.58621 -0.50068 -2.59788 1.62495 -2.65360 1.53239 -0.52797 -2.72476 -0.52484 1.50080 -2.83630 1.26962 -0.76007 -0.73598 -2.91324 1.34025 1.39986 -0.77741 -2.80710 0.41460 -1.68761 2.49517 0.83867 2.86392 -1.26059 2.96579 -1.29214 0.86653 -1.24313 0.78213 2.94080 -2.19413 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-0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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 2.64880 2.56070 2.35329 2.68690 2.82543 2.58170 2.30147 2.68516 2.69723 2.85141 2.87194 3.52369 2.87296 2.62936 2.05706 2.05718 2.05734 2.05780 2.05784 2.05896 2.86207 3.42803 2.05839 2.05371 2.05493 2.05751 2.79760 2.05835 2.05852 2.84838 2.70673 2.01888 2.62787 2.63784 2.62749 2.04854 2.62167 2.04925 2.62265 2.04512 2.62859 2.04492 2.04486 1.93168 2.05242 2.21090 2.01973 2.09794 2.13595 2.03167 2.03610 2.19413 2.05225 1.92148 1.86393 1.92862 1.85793 1.92289 1.96691 2.05286 2.05440 1.94465 1.89591 1.89687 1.81354 2.01588 1.89191 1.91160 1.91352 1.91270 1.90560 1.90994 1.91042 1.90831 1.90462 1.94072 1.90308 1.90484 1.90192 1.83374 1.94214 1.94364 1.93928 1.89398 1.90974 1.97730 1.95037 1.84096 1.91745 1.89977 1.87300 1.89887 1.92308 1.80114 1.93042 1.91526 1.98955 1.64229 2.11016 2.09339 2.07963 2.10266 2.08286 2.09763 2.10248 2.08433 2.09636 2.09493 2.09167 2.09657 2.09411 2.09276 2.09628 2.09241 2.09595 2.09483 1.93315 1.82638 1.89047 1.94434 1.93504 1.93101 2.12459 0.17923 3.11293 -2.94367 -0.00997 0.34352 -2.81471 -0.16885 2.93097 -3.11458 -0.01476 2.38430 0.39683 -1.65825 -0.95780 -2.94526 1.28284 -0.36518 2.81468 0.84413 2.85434 -1.28388 -0.83456 -2.84856 1.29684 1.07364 -3.11895 -1.02177 3.12614 -1.06645 1.03074 -1.04725 1.04333 3.14052 -3.12206 -1.04190 1.05659 1.03395 3.11410 -1.07059 -1.03830 1.04185 3.14034 -2.00530 0.03296 2.10256 1.57133 -0.52586 -2.58622 -0.50069 -2.59789 1.62494 -2.65361 1.53238 -0.52798 -2.72479 -0.52487 1.50078 -2.83629 1.26963 -0.76006 -0.73597 -2.91323 1.34026 1.39986 -0.77740 -2.80710 0.41459 -1.68762 2.49516 0.83867 2.86393 -1.26058 2.96579 -1.29214 0.86654 -1.24312 0.78213 2.94081 -2.19417 0.95045 -0.09402 3.05060 2.07386 -1.06470 3.01792 0.99626 -1.17974 -3.13108 0.00103 0.00751 3.13961 3.12118 -0.01531 -0.01744 3.12926 0.00662 3.14121 -3.12540 0.00919 0.01322 -3.13702 -3.13351 -0.00056 -0.01095 3.13420 3.13767 -0.00037 0.00107 3.13911 -3.13185 0.00619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000167 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.070662e-11 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 1 1 1 2 2 3 3 4 4 4 4 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 27 29 29 30 30 31 31 32 32 34 34 36 40 2 6 7 3 9 5 8 5 6 10 14 22 40 42 11 12 13 15 16 17 19 22 23 25 20 24 40 26 28 29 42 40 30 31 32 33 34 35 36 37 36 38 39 41 1.4017 1.3551 1.2453 1.4218 1.4952 1.3662 1.2179 1.4209 1.4273 1.5089 1.5198 1.8647 1.5203 1.3914 1.0886 1.0886 1.0887 1.0889 1.089 1.0896 1.5145 1.814 1.0893 1.0868 1.0874 1.0888 1.4804 1.0892 1.0893 1.5073 1.4323 1.0683 1.3906 1.3959 1.3904 1.084 1.3873 1.0844 1.3878 1.0822 1.391 1.0821 1.0821 1.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 22 22 40 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 22 22 23 18 18 18 20 20 24 26 26 26 28 28 29 9 21 21 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 9 9 9 19 19 27 9 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 40 40 40 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 22 40 42 40 42 42 11 12 13 12 13 13 15 16 17 16 17 17 22 23 25 23 25 25 20 24 40 24 40 40 28 29 42 29 42 42 18 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 27 41 27 41 41 21 117.5949 126.6753 115.7219 120.2031 122.3809 116.4063 116.6598 125.7142 117.5851 110.0926 106.7951 110.5016 106.4518 110.1737 112.6956 117.6204 117.7086 111.4205 108.6274 108.683 103.9084 115.5016 108.3982 109.5265 109.6368 109.5894 109.1827 109.4317 109.4593 109.3379 109.1267 111.1949 109.0385 109.1393 108.9718 105.0654 111.2761 111.3624 111.1125 108.517 109.4201 113.2909 111.7478 105.479 109.8619 108.8488 107.3147 108.797 110.1845 103.1977 110.6046 109.7365 113.9932 94.0963 120.9033 119.9424 119.1541 120.4736 119.3389 120.1853 120.4633 119.4235 120.1126 120.0307 119.8436 120.1245 119.9838 119.9061 120.1082 119.8861 120.0889 120.0247 110.7614 104.6436 108.3157 111.4028 110.8697 110.6387 121.7302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 40 42 2 2 2 22 22 22 42 42 42 2 22 40 22 22 22 23 23 23 25 25 25 19 23 25 18 18 18 20 20 20 24 24 24 26 26 28 28 42 42 26 28 29 21 21 31 31 21 21 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 22 22 22 40 40 40 40 40 40 40 40 40 42 42 42 19 19 19 19 19 19 19 19 19 22 22 22 40 40 40 40 40 40 40 40 40 29 29 29 29 29 29 42 42 42 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 9 3 9 4 4 5 8 5 8 22 40 42 22 40 42 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 19 27 41 19 27 41 19 27 41 21 21 21 20 24 40 20 24 40 20 24 40 9 9 9 9 27 41 9 27 41 9 27 41 30 31 30 31 30 31 9 9 9 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 10.2691 178.3581 -168.6602 -0.5713 19.6824 -161.2708 -9.674 167.9327 -178.4523 -0.8456 136.6099 22.7367 -95.0107 -54.8776 -168.7508 73.5018 -20.9232 161.2691 48.365 163.5414 -73.5612 -47.8169 -163.2102 74.3037 61.5153 -178.7029 -58.5428 179.115 -61.1032 59.0569 -60.0031 59.7787 179.9388 -178.8808 -59.6969 60.5378 59.2408 178.4247 -61.3407 -59.4902 59.6936 179.9283 -114.8958 1.8879 120.467 90.0315 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 318.23989999999986 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3.938709 4.078033 4.710157 1.987564 2.770851 2.071717 2.465630 3.536060 3.066772 4.708165 3.754607 4.361016 2.934039 5.041700 5.595036 5.071540 6.090990 2.362758 2.381781 0.000000 0.5899279 0.1488953 0.1446744 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.83D-01 1.14D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 6.61D-02 6.22D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 1.74D-03 4.68D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 2.51D-05 3.26D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 2.79D-07 4.13D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 2.25D-09 4.11D-06. 114 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.31D-11 2.28D-07. 27 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 5.73D-14 1.23D-08. 9 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 2.57D-15 3.72D-09. 7 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 4.66D-15 4.77D-09. 5 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 4.43D-15 4.41D-09. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 3.94D-15 4.88D-09. 1 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 1.67D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 904 with 129 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 41 42 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 6 16 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 7 1 8 -0.000162491 -0.000068977 -0.000046933 0.000114879 0.000124148 0.000013733 0.000043015 0.000298144 0.000015148 -0.000036836 0.000045735 0.000077700 0.000003161 0.000099830 -0.000043278 0.000050749 -0.000021405 0.000012172 0.000028257 0.000019389 -0.000076155 -0.000017192 -0.000360577 0.000084948 0.000006969 -0.000026519 -0.000100114 0.000047766 0.000099594 0.000083743 -0.000196658 0.000020922 -0.000077700 0.000009477 -0.000004823 0.000032038 0.000099578 -0.000119541 -0.000066994 0.000181670 -0.000133708 0.000000818 -0.000002040 0.000101183 -0.000069703 -0.000223476 -0.000014443 -0.000063352 0.000030709 -0.000017892 0.000083257 0.000055277 0.000084112 0.000026746 0.000165606 -0.000011192 -0.000011816 -0.000085625 0.000030007 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4.48219 4.49864 4.53554 4.54769 4.55477 4.59989 4.61162 4.62277 4.63106 4.65419 4.65941 4.67573 4.69670 4.72136 4.74814 4.77955 4.81296 4.82122 4.83234 4.84074 4.85105 4.86654 4.87784 4.89976 4.91420 4.94888 4.99771 5.01362 5.01599 5.06386 5.07751 5.13896 5.14391 5.17222 5.17639 5.20059 5.22139 5.23800 5.26820 5.27811 5.28440 5.31502 5.32576 5.35097 5.37029 5.38799 5.40001 5.41316 5.42643 5.46088 5.50338 5.52081 5.56393 5.57503 5.58889 5.60289 5.63606 5.68368 5.71982 5.76282 5.81906 5.84573 5.86076 5.89158 5.94278 5.94887 5.95728 6.02587 6.05083 6.06504 6.17990 6.19131 6.21571 6.24589 6.26507 6.31646 6.33396 6.37928 6.42387 6.44961 6.59048 6.65421 6.69057 6.73746 6.73977 6.76035 6.77374 6.78327 6.81019 6.83845 6.86782 6.89440 6.98096 7.00046 7.00373 7.07613 7.08701 7.13362 7.21617 7.22248 7.30042 7.31974 7.36992 7.40463 7.47869 9.17214 9.47864 9.57218 19.76333 22.30577 22.46570 22.49329 22.56284 22.60076 22.65029 22.72598 22.76022 22.81915 22.82442 22.87108 22.93164 23.00879 23.33056 23.36544 23.71052 32.54134 44.13483 44.15517 44.55129 44.56090 44.59716 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 41 42 C C C C O O O O C C H H H C H H H C C H C S H H H H H H C C C C H C H C H H H N H O 0.421958 -0.384514 0.325763 0.233963 -0.269610 -0.266215 -0.523205 -0.435955 0.183789 -0.403542 0.159911 0.159292 0.157661 -0.448468 0.168942 0.170068 0.167724 -0.279390 -0.220680 0.198016 -0.180162 -0.053754 0.186147 0.210110 0.192500 0.177523 0.359179 0.190794 0.024494 -0.251488 -0.232161 -0.146197 0.201784 -0.119665 0.184009 -0.160503 0.172409 0.171308 0.170850 -0.243273 0.305439 -0.274851 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 307.749 5.538 233.627 -1.430 5.328 291.018 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1363 2.9674 8.7981 11.7106 -149.8038 -129.3899 -128.6725 -10.5884 14.6771 -1.7685 -13.8484 6.5655 7.2829 -10.5884 14.6771 -1.7685 75.9805 33.1346 27.6824 -17.6995 -5.0285 41.1851 -13.7860 25.6008 -24.9014 27.2600 -2610.3795 -2442.1260 -4982.2307 534.9190 -1055.1633 679.5528 1219.0326 -902.2135 1093.3598 -802.9094 -1258.6635 -1280.0617 327.2935 -350.2058 116.4235 0 -1450.2213206 6.567E-9 1.107E-6 -10.2959523,4.8812713,5.414681,-7.8722053,10.9120708,-1.3148501 C01 [X(C16H19N1O5S1)] 2.80763 1.1674528 3.4614376 0.000000172 0.000001379 0.000000469 0.000000279 0.000000782 0.000000121 0.000000164 0.000000680 -0.000000189 0.000000377 0.000001812 0.000000689 0.000000501 0.000001358 -0.000000262 0.000000498 0.000002031 0.000000709 0.000000294 0.000001587 0.000000730 0.000000402 0.000000009 -0.000000975 0.000000300 -0.000000097 -0.000000295 0.000000658 0.000002697 0.000000662 0.000000584 0.000002529 0.000000537 0.000000647 0.000003064 0.000001233 0.000000984 0.000002945 0.000000037 0.000000099 0.000001261 0.000001425 -0.000000033 0.000001756 0.000001985 -0.000000109 0.000001167 0.000001341 -0.000000150 0.000000696 0.000001460 -0.000000617 -0.000001431 0.000000752 -0.000000445 -0.000000575 0.000001107 -0.000000691 -0.000000597 0.000001445 0.000000330 -0.000000777 -0.000001556 -0.000000430 -0.000000984 -0.000000143 -0.000000782 -0.000001791 0.000000421 -0.000000550 -0.000000231 0.000001632 -0.000000890 -0.000001764 0.000001241 0.000000543 -0.000000300 -0.000002229 0.000000069 0.000000562 0.000000712 0.000000081 -0.000001161 -0.000001763 -0.000000130 -0.000001028 -0.000001084 -0.000000175 -0.000001846 -0.000001405 0.000000149 -0.000000695 -0.000001351 -0.000000612 -0.000002250 -0.000000847 -0.000000276 -0.000002412 -0.000001168 0.000000004 -0.000001015 -0.000000969 0.000000432 0.000000111 -0.000001313 -0.000000374 -0.000001793 -0.000000678 -0.000000759 -0.000002939 -0.000000697 0.000000097 -0.000000565 -0.000000834 -0.000000486 -0.000002061 -0.000000459 -0.000000186 -0.000000043 0.000000502 -0.000000140 -0.000000139 0.000000082 0.000000173 0.000000068 -0.000001072 318.23989999999986 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;29;30;31;32;34;36;40;5;6;7;8;42;22;11;12;13;15;16;17;20;23;24;25;26;27;28;33;35;37;38;39;41/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3447,.9637,-2.1308;-.561,.4475,-1.1938;-1.9166,.2215,-1.5586;-1.5455,1.7645,-3.3382;-2.3167,.7163,-2.7676;-.1585,1.4299,-3.2994;1.5829,1.0253,-2.0127;-2.7327,-.4062,-.9081;-.1197,-.1273,.114;-1.9259,1.8415,-4.7964;-2.9844,2.0799,-4.8842;-1.3423,2.619,-5.2861;-1.7293,.8841,-5.2759;-1.7909,3.0692,-2.5985;-1.2069,3.8624,-3.063;-2.848,3.3224,-2.6626;-1.5095,2.9861,-1.5492;.1103,1.3723,2.3387;1.1093,1.6911,1.246;2.0874,1.9751,1.6271;-.0871,-2.3872,1.1016;-1.212,.445,1.5126;.5671,.7818,3.1319;.7375,2.4607,.5714;-.3159,2.2779,2.7621;-.0812,-3.376,.6448;1.7088,.6284,-.4857;-1.0404,-2.2402,1.6079;1.0561,-2.2573,2.0753;.8316,-1.8761,3.3937;2.3617,-2.5177,1.6556;1.8942,-1.747,4.281;-.1809,-1.6714,3.7223;3.4246,-2.378,2.5362;2.5406,-2.8264,.6316;3.1912,-1.9912,3.8518;1.7079,-1.4494,5.3047;4.4336,-2.5782,2.2001;4.0196,-1.8844,4.5398;1.246,.4444,.4595;1.7665,-.2619,.9841;.0036,-1.5063,-.0241; Gaussian 16 GINC-C308-008 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 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 0 318.23989999999986 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;29;30;31;32;34;36;40;5;6;7;8;42;22;11;12;13;15;16;17;20;23;24;25;26;27;28;33;35;37;38;39;41/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0N0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3447,.9637,-2.1308;-.561,.4475,-1.1938;-1.9166,.2215,-1.5586;-1.5455,1.7645,-3.3382;-2.3167,.7163,-2.7676;-.1585,1.4299,-3.2994;1.5829,1.0253,-2.0127;-2.7327,-.4062,-.9081;-.1197,-.1273,.114;-1.9259,1.8415,-4.7964;-2.9844,2.0799,-4.8842;-1.3423,2.619,-5.2861;-1.7293,.8841,-5.2759;-1.7909,3.0692,-2.5985;-1.2069,3.8624,-3.063;-2.848,3.3224,-2.6626;-1.5095,2.9861,-1.5492;.1103,1.3723,2.3387;1.1093,1.6911,1.246;2.0874,1.9751,1.6272;-.0871,-2.3872,1.1016;-1.212,.445,1.5126;.5671,.7818,3.1319;.7375,2.4607,.5714;-.3159,2.2779,2.7621;-.0812,-3.376,.6448;1.7088,.6284,-.4857;-1.0404,-2.2402,1.6079;1.0561,-2.2573,2.0753;.8316,-1.8761,3.3937;2.3617,-2.5177,1.6556;1.8942,-1.747,4.281;-.1809,-1.6714,3.7223;3.4246,-2.378,2.5362;2.5406,-2.8264,.6316;3.1912,-1.9912,3.8518;1.7079,-1.4494,5.3047;4.4336,-2.5782,2.2001;4.0196,-1.8844,4.5398;1.246,.4444,.4595;1.7665,-.2619,.9841;.0036,-1.5063,-.0241; Title Card Required 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 1 1 1 2 2 3 3 4 4 4 4 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 27 29 29 30 30 31 31 32 32 34 34 36 40 2 6 7 3 9 5 8 5 6 10 14 22 40 42 11 12 13 15 16 17 19 22 23 25 20 24 40 26 28 29 42 40 30 31 32 33 34 35 36 37 36 38 39 41 1.4017 1.3551 1.2453 1.4218 1.4952 1.3662 1.2179 1.4209 1.4273 1.5089 1.5198 1.8647 1.5203 1.3914 1.0886 1.0886 1.0887 1.0889 1.089 1.0896 1.5145 1.814 1.0893 1.0868 1.0874 1.0888 1.4804 1.0892 1.0893 1.5073 1.4323 1.0683 1.3906 1.3959 1.3904 1.084 1.3873 1.0844 1.3878 1.0822 1.391 1.0821 1.0821 1.0222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 22 22 40 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 22 22 23 18 18 18 20 20 24 26 26 26 28 28 29 9 21 21 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 9 9 9 19 19 27 9 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 40 40 40 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 22 40 42 40 42 42 11 12 13 12 13 13 15 16 17 16 17 17 22 23 25 23 25 25 20 24 40 24 40 40 28 29 42 29 42 42 18 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 27 41 27 41 41 21 117.5949 126.6753 115.7219 120.2031 122.3809 116.4063 116.6598 125.7142 117.5851 110.0926 106.7951 110.5016 106.4518 110.1737 112.6956 117.6204 117.7086 111.4205 108.6274 108.683 103.9084 115.5016 108.3982 109.5265 109.6368 109.5894 109.1827 109.4317 109.4593 109.3379 109.1267 111.1949 109.0385 109.1393 108.9718 105.0654 111.2761 111.3624 111.1125 108.517 109.4201 113.2909 111.7478 105.479 109.8619 108.8488 107.3147 108.797 110.1845 103.1977 110.6046 109.7365 113.9932 94.0963 120.9033 119.9424 119.1541 120.4736 119.3389 120.1853 120.4633 119.4235 120.1126 120.0307 119.8436 120.1245 119.9838 119.9061 120.1082 119.8861 120.0889 120.0247 110.7614 104.6436 108.3157 111.4028 110.8697 110.6387 121.7302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 40 42 2 2 2 22 22 22 42 42 42 2 22 40 22 22 22 23 23 23 25 25 25 19 23 25 18 18 18 20 20 20 24 24 24 26 26 28 28 42 42 26 28 29 21 21 31 31 21 21 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 22 22 22 40 40 40 40 40 40 40 40 40 42 42 42 19 19 19 19 19 19 19 19 19 22 22 22 40 40 40 40 40 40 40 40 40 29 29 29 29 29 29 42 42 42 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 9 3 9 4 4 5 8 5 8 22 40 42 22 40 42 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 19 27 41 19 27 41 19 27 41 21 21 21 20 24 40 20 24 40 20 24 40 9 9 9 9 27 41 9 27 41 9 27 41 30 31 30 31 30 31 9 9 9 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 10.2691 178.3581 -168.6602 -0.5713 19.6824 -161.2708 -9.674 167.9327 -178.4523 -0.8456 136.6099 22.7367 -95.0107 -54.8776 -168.7508 73.5018 -20.9232 161.2691 48.365 163.5414 -73.5612 -47.8169 -163.2102 74.3037 61.5153 -178.7029 -58.5428 179.115 -61.1032 59.0569 -60.0031 59.7787 179.9388 -178.8808 -59.6969 60.5378 59.2408 178.4247 -61.3407 -59.4902 59.6936 179.9283 -114.8958 1.8879 120.467 90.0315 -30.1289 -148.1789 -28.6871 -148.8475 93.1025 -152.0403 87.7993 -30.2507 -156.1174 -30.0711 85.9898 -162.5079 72.7441 -43.5487 -42.1683 -166.9164 76.7908 80.2058 -44.5422 -160.8351 23.7547 -96.6929 142.9626 48.0523 164.0908 -72.2263 169.9272 -74.0343 49.6487 -71.2258 44.8127 168.4956 -125.7146 54.4588 -5.3849 174.7884 118.8255 -61.0012 172.9146 57.0818 -67.5936 -179.3978 0.0581 0.4302 179.8861 178.8304 -0.8772 -0.9992 179.2932 0.3793 179.9779 -179.072 0.5266 0.7579 -179.7378 -179.5365 -0.0322 -0.6274 179.5762 179.7751 -0.0213 0.0614 179.8579 -179.4419 0.3546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00187 0.00217 0.00331 0.00440 0.00691 0.00891 0.01031 0.01234 0.01394 0.01512 0.01685 0.01754 0.01806 0.02058 0.02157 0.02352 0.02564 0.02588 0.02620 0.02698 0.02919 0.02955 0.03131 0.03752 0.04192 0.04287 0.04333 0.04352 0.04375 0.04558 0.04756 0.05354 0.05786 0.06206 0.06504 0.06731 0.06856 0.07207 0.07894 0.08081 0.08154 0.08437 0.09403 0.09653 0.10146 0.10290 0.10428 0.10672 0.11216 0.11361 0.11732 0.11912 0.12217 0.12386 0.12604 0.12786 0.14001 0.14146 0.14573 0.14853 0.15352 0.15972 0.17048 0.17605 0.18153 0.18742 0.19184 0.19351 0.19496 0.19704 0.20062 0.21108 0.21903 0.22574 0.23812 0.25738 0.27302 0.27665 0.27811 0.28149 0.28605 0.29559 0.29978 0.30312 0.30621 0.31439 0.32631 0.33904 0.34344 0.34525 0.34771 0.34834 0.34939 0.35007 0.35075 0.35273 0.35339 0.35412 0.35474 0.35633 0.35916 0.36014 0.36165 0.36465 0.36527 0.36644 0.36740 0.39476 0.41401 0.42059 0.42484 0.42556 0.42788 0.47983 0.48057 0.52274 0.69058 0.76696 0.81801 0.88690 Angle between quadratic step and forces= 70.96 degrees. 1 2 0.00004824 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.64880 2.56070 2.35329 2.68690 2.82543 2.58170 2.30147 2.68516 2.69723 2.85141 2.87194 3.52368 2.87296 2.62937 2.05706 2.05718 2.05734 2.05780 2.05784 2.05896 2.86207 3.42803 2.05839 2.05371 2.05493 2.05751 2.79760 2.05835 2.05852 2.84838 2.70672 2.01888 2.62787 2.63784 2.62749 2.04854 2.62167 2.04925 2.62265 2.04512 2.62859 2.04492 2.04486 1.93168 2.05242 2.21090 2.01973 2.09794 2.13595 2.03167 2.03610 2.19413 2.05225 1.92148 1.86393 1.92862 1.85793 1.92289 1.96691 2.05286 2.05440 1.94465 1.89591 1.89688 1.81354 2.01588 1.89191 1.91160 1.91352 1.91270 1.90560 1.90994 1.91042 1.90831 1.90462 1.94072 1.90308 1.90484 1.90192 1.83374 1.94214 1.94364 1.93928 1.89398 1.90974 1.97730 1.95037 1.84096 1.91745 1.89977 1.87300 1.89887 1.92308 1.80114 1.93042 1.91526 1.98956 1.64229 2.11016 2.09339 2.07963 2.10266 2.08286 2.09763 2.10248 2.08433 2.09636 2.09493 2.09167 2.09657 2.09411 2.09276 2.09628 2.09241 2.09595 2.09483 1.93315 1.82638 1.89047 1.94435 1.93504 1.93101 2.12459 0.17923 3.11294 -2.94368 -0.00997 0.34352 -2.81471 -0.16884 2.93098 -3.11458 -0.01476 2.38429 0.39683 -1.65825 -0.95779 -2.94526 1.28285 -0.36518 2.81468 0.84413 2.85434 -1.28388 -0.83456 -2.84856 1.29684 1.07364 -3.11895 -1.02176 3.12615 -1.06645 1.03074 -1.04725 1.04333 3.14052 -3.12206 -1.04191 1.05658 1.03395 3.11410 -1.07060 -1.03830 1.04185 3.14034 -2.00531 0.03295 2.10255 1.57135 -0.52585 -2.58621 -0.50068 -2.59788 1.62495 -2.65360 1.53239 -0.52797 -2.72476 -0.52484 1.50080 -2.83630 1.26962 -0.76007 -0.73598 -2.91324 1.34025 1.39986 -0.77741 -2.80710 0.41460 -1.68761 2.49517 0.83867 2.86392 -1.26059 2.96579 -1.29214 0.86653 -1.24313 0.78213 2.94080 -2.19413 0.95048 -0.09398 3.05063 2.07390 -1.06467 3.01793 0.99627 -1.17973 -3.13108 0.00101 0.00751 3.13961 3.12118 -0.01531 -0.01744 3.12926 0.00662 3.14121 -3.12540 0.00919 0.01323 -3.13702 -3.13350 -0.00056 -0.01095 3.13420 3.13767 -0.00037 0.00107 3.13911 -3.13185 0.00619 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -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 2.64880 2.56070 2.35329 2.68690 2.82543 2.58170 2.30147 2.68516 2.69723 2.85141 2.87194 3.52369 2.87296 2.62936 2.05706 2.05718 2.05734 2.05780 2.05784 2.05896 2.86207 3.42803 2.05839 2.05371 2.05493 2.05751 2.79760 2.05835 2.05852 2.84838 2.70672 2.01888 2.62787 2.63784 2.62749 2.04854 2.62166 2.04925 2.62265 2.04512 2.62859 2.04492 2.04486 1.93168 2.05242 2.21090 2.01973 2.09794 2.13595 2.03167 2.03610 2.19413 2.05225 1.92148 1.86393 1.92862 1.85793 1.92289 1.96691 2.05286 2.05440 1.94465 1.89591 1.89687 1.81354 2.01588 1.89191 1.91160 1.91352 1.91270 1.90560 1.90994 1.91042 1.90831 1.90462 1.94072 1.90308 1.90484 1.90192 1.83374 1.94213 1.94364 1.93928 1.89398 1.90974 1.97730 1.95037 1.84096 1.91745 1.89977 1.87300 1.89887 1.92308 1.80114 1.93042 1.91526 1.98955 1.64229 2.11016 2.09339 2.07963 2.10266 2.08286 2.09763 2.10248 2.08433 2.09636 2.09493 2.09167 2.09657 2.09411 2.09276 2.09628 2.09241 2.09595 2.09483 1.93315 1.82638 1.89047 1.94435 1.93504 1.93101 2.12459 0.17923 3.11293 -2.94367 -0.00997 0.34352 -2.81471 -0.16885 2.93097 -3.11458 -0.01476 2.38430 0.39684 -1.65825 -0.95780 -2.94526 1.28284 -0.36518 2.81468 0.84413 2.85433 -1.28389 -0.83456 -2.84855 1.29685 1.07364 -3.11896 -1.02177 3.12614 -1.06645 1.03073 -1.04725 1.04333 3.14052 -3.12206 -1.04190 1.05659 1.03395 3.11410 -1.07059 -1.03830 1.04185 3.14034 -2.00530 0.03296 2.10256 1.57134 -0.52586 -2.58622 -0.50069 -2.59789 1.62494 -2.65361 1.53238 -0.52798 -2.72479 -0.52487 1.50077 -2.83629 1.26963 -0.76006 -0.73597 -2.91324 1.34026 1.39986 -0.77741 -2.80710 0.41459 -1.68762 2.49516 0.83867 2.86393 -1.26058 2.96579 -1.29214 0.86654 -1.24312 0.78213 2.94081 -2.19417 0.95046 -0.09402 3.05061 2.07386 -1.06470 3.01792 0.99626 -1.17974 -3.13108 0.00103 0.00751 3.13961 3.12118 -0.01531 -0.01744 3.12926 0.00662 3.14121 -3.12540 0.00919 0.01322 -3.13702 -3.13351 -0.00057 -0.01095 3.13420 3.13767 -0.00037 0.00107 3.13911 -3.13185 0.00619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000190 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.092537e-11 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 1 1 1 2 2 3 3 4 4 4 4 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 21 21 27 29 29 30 30 31 31 32 32 34 34 36 40 2 6 7 3 9 5 8 5 6 10 14 22 40 42 11 12 13 15 16 17 19 22 23 25 20 24 40 26 28 29 42 40 30 31 32 33 34 35 36 37 36 38 39 41 1.4017 1.3551 1.2453 1.4218 1.4952 1.3662 1.2179 1.4209 1.4273 1.5089 1.5198 1.8647 1.5203 1.3914 1.0886 1.0886 1.0887 1.0889 1.089 1.0896 1.5145 1.814 1.0893 1.0868 1.0874 1.0888 1.4804 1.0892 1.0893 1.5073 1.4323 1.0683 1.3906 1.3959 1.3904 1.084 1.3873 1.0844 1.3878 1.0822 1.391 1.0821 1.0821 1.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 2 22 22 40 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 22 22 23 18 18 18 20 20 24 26 26 26 28 28 29 9 21 21 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 9 9 9 19 19 27 9 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 40 40 40 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 22 40 42 40 42 42 11 12 13 12 13 13 15 16 17 16 17 17 22 23 25 23 25 25 20 24 40 24 40 40 28 29 42 29 42 42 18 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 27 41 27 41 41 21 117.5949 126.6753 115.7219 120.2031 122.3809 116.4063 116.6598 125.7142 117.5851 110.0926 106.7951 110.5016 106.4518 110.1737 112.6956 117.6204 117.7086 111.4205 108.6274 108.683 103.9084 115.5016 108.3982 109.5265 109.6368 109.5894 109.1827 109.4317 109.4593 109.3379 109.1267 111.1949 109.0385 109.1393 108.9718 105.0654 111.2761 111.3624 111.1125 108.517 109.4201 113.2909 111.7478 105.479 109.8619 108.8488 107.3147 108.797 110.1845 103.1977 110.6046 109.7365 113.9932 94.0963 120.9033 119.9424 119.1541 120.4736 119.3389 120.1853 120.4633 119.4235 120.1126 120.0307 119.8436 120.1245 119.9838 119.9061 120.1082 119.8861 120.0889 120.0247 110.7614 104.6436 108.3157 111.4028 110.8697 110.6387 121.7302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 7 7 2 7 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 40 42 2 2 2 22 22 22 42 42 42 2 22 40 22 22 22 23 23 23 25 25 25 19 23 25 18 18 18 20 20 20 24 24 24 26 26 28 28 42 42 26 28 29 21 21 31 31 21 21 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 6 6 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 22 22 22 40 40 40 40 40 40 40 40 40 42 42 42 19 19 19 19 19 19 19 19 19 22 22 22 40 40 40 40 40 40 40 40 40 29 29 29 29 29 29 42 42 42 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 9 3 9 4 4 5 8 5 8 22 40 42 22 40 42 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 18 18 18 19 27 41 19 27 41 19 27 41 21 21 21 20 24 40 20 24 40 20 24 40 9 9 9 9 27 41 9 27 41 9 27 41 30 31 30 31 30 31 9 9 9 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 10.2691 178.3581 -168.6602 -0.5713 19.6824 -161.2708 -9.674 167.9327 -178.4523 -0.8456 136.6099 22.7367 -95.0107 -54.8776 -168.7508 73.5018 -20.9232 161.2691 48.365 163.5414 -73.5612 -47.8169 -163.2102 74.3037 61.5153 -178.7029 -58.5428 179.115 -61.1032 59.0569 -60.0031 59.7787 179.9388 -178.8808 -59.6969 60.5378 59.2408 178.4247 -61.3407 -59.4902 59.6936 179.9283 -114.8958 1.8879 120.467 90.0315 -30.1289 -148.1789 -28.6871 -148.8475 93.1025 -152.0403 87.7993 -30.2507 -156.1174 -30.0711 85.9898 -162.5079 72.7441 -43.5487 -42.1683 -166.9164 76.7908 80.2058 -44.5422 -160.8351 23.7547 -96.6929 142.9626 48.0523 164.0908 -72.2263 169.9272 -74.0343 49.6487 -71.2258 44.8127 168.4956 -125.7146 54.4588 -5.3849 174.7884 118.8255 -61.0012 172.9146 57.0818 -67.5936 -179.3978 0.0581 0.4302 179.8861 178.8304 -0.8772 -0.9992 179.2932 0.3793 179.9779 -179.072 0.5266 0.7579 -179.7378 -179.5365 -0.0322 -0.6274 179.5762 179.7751 -0.0213 0.0614 179.8579 -179.4419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 42 42 42 1.00e+00 60 F 0.000000 1.401684 0.000000 2.447770 1.421849 0.000000 2.381604 2.702254 2.384411 0.000000 2.747663 2.373026 1.366174 1.420926 0.000000 1.355064 2.358084 2.753397 1.427313 2.334462 0.000000 1.245310 2.366570 3.619158 3.477095 3.983942 2.202666 0.000000 3.583568 2.350867 1.217886 3.467954 2.211474 3.964319 4.679034 0.000000 2.538685 1.495153 2.479524 4.186821 3.720441 3.751992 2.958020 2.819621 0.000000 3.609891 4.096876 3.620414 1.508899 2.352624 2.352418 4.552614 4.563068 5.590160 0.000000 4.462025 4.707029 3.956412 2.135348 2.604870 3.304452 5.497013 4.696093 6.169250 1.088551 0.000000 3.942321 4.698168 4.469028 2.136791 3.303499 2.600439 4.670273 5.500218 6.180446 1.088615 1.774478 0.000000 3.768257 4.268380 3.780536 2.136255 2.581690 2.583004 4.651791 4.663633 5.715320 1.088699 1.777284 1.777638 0.000000 3.035189 3.218573 3.034263 1.519768 2.416893 2.417245 3.987796 3.977855 4.513099 2.521120 2.761766 2.761705 3.456463 0.000000 3.417370 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.62D-14 1.00D-09 XBig12= 1.50D+02 4.69D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.62D-14 1.00D-09 XBig12= 1.74D+01 4.06D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 3.99D-01 5.81D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 4.98D-03 6.41D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 5.10D-05 7.15D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 5.25D-07 5.55D-05. 115 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 3.13D-09 3.15D-06. 25 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 1.34D-11 1.96D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 5.62D-14 1.57D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 9.46D-15 1.14D-08. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 5.99D-15 7.06D-09. 2 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 3.02D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 907 with 129 vectors. Isotropic polarizability for W= 0.000000 295.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.63941 2.64775 2.65455 2.65744 2.65972 2.66557 2.67336 2.68108 2.69008 2.69692 2.69848 2.70184 2.70970 2.71332 2.72780 2.73317 2.73704 2.74610 2.75125 2.76373 2.76450 2.77135 2.78041 2.78542 2.79092 2.79462 2.80014 2.80495 2.81895 2.82388 2.83319 2.84154 2.85344 2.85645 2.86280 2.86455 2.87148 2.88437 2.88971 2.89757 2.90746 2.91737 2.92876 2.93543 2.93893 2.95165 2.96353 2.96520 2.98258 2.98923 3.00235 3.00982 3.01736 3.02186 3.04555 3.05079 3.05566 3.06498 3.07698 3.09451 3.09648 3.10238 3.11434 3.11888 3.12633 3.13131 3.13538 3.14337 3.14536 3.15025 3.15695 3.16105 3.16644 3.17007 3.17896 3.18768 3.19253 3.19801 3.20555 3.20832 3.21260 3.21983 3.22755 3.23214 3.24817 3.25197 3.25950 3.25991 3.26800 3.27713 3.28029 3.28237 3.29010 3.29461 3.30174 3.31317 3.31814 3.32315 3.32985 3.33308 3.33889 3.34397 3.35280 3.36256 3.36746 3.37027 3.37395 3.37943 3.38266 3.39065 3.39416 3.39962 3.41210 3.41526 3.41779 3.42416 3.43119 3.43404 3.44276 3.44566 3.45705 3.46206 3.47145 3.47506 3.47969 3.48364 3.49243 3.50061 3.50704 3.51190 3.51811 3.52541 3.53577 3.54601 3.55904 3.56278 3.56874 3.57073 3.59876 3.60473 3.60737 3.61691 3.61981 3.62698 3.63159 3.64698 3.67283 3.67932 3.69738 3.70090 3.71745 3.73271 3.74326 3.75167 3.75639 3.76677 3.77982 3.78736 3.79210 3.79952 3.81025 3.81311 3.84036 3.85178 3.87503 3.88119 3.89738 3.90566 3.92352 3.93165 3.94848 3.96335 3.96985 3.98471 4.00253 4.01268 4.02306 4.02676 4.04358 4.05688 4.06642 4.07780 4.08773 4.10000 4.11320 4.12534 4.13097 4.14607 4.15380 4.15863 4.16685 4.17308 4.18430 4.19745 4.20184 4.20607 4.22633 4.23492 4.23963 4.26998 4.28441 4.28809 4.29595 4.31836 4.32709 4.33724 4.35205 4.37336 4.38359 4.39335 4.40484 4.42101 4.44678 4.45714 4.46652 4.48219 4.49864 4.53554 4.54769 4.55477 4.59989 4.61162 4.62277 4.63106 4.65419 4.65941 4.67573 4.69670 4.72136 4.74814 4.77955 4.81296 4.82122 4.83234 4.84074 4.85105 4.86654 4.87784 4.89976 4.91420 4.94888 4.99771 5.01362 5.01599 5.06386 5.07751 5.13896 5.14391 5.17222 5.17639 5.20059 5.22139 5.23800 5.26820 5.27811 5.28440 5.31502 5.32576 5.35097 5.37029 5.38799 5.40001 5.41316 5.42643 5.46088 5.50338 5.52081 5.56393 5.57503 5.58889 5.60289 5.63606 5.68368 5.71982 5.76282 5.81906 5.84573 5.86076 5.89158 5.94278 5.94887 5.95728 6.02587 6.05083 6.06504 6.17990 6.19131 6.21571 6.24589 6.26507 6.31646 6.33396 6.37928 6.42387 6.44961 6.59048 6.65421 6.69057 6.73746 6.73977 6.76035 6.77374 6.78327 6.81019 6.83845 6.86782 6.89440 6.98096 7.00046 7.00373 7.07613 7.08701 7.13362 7.21617 7.22248 7.30042 7.31974 7.36992 7.40463 7.47869 9.17214 9.47864 9.57218 19.76333 22.30577 22.46570 22.49329 22.56284 22.60076 22.65029 22.72598 22.76022 22.81915 22.82442 22.87108 22.93164 23.00879 23.33056 23.36544 23.71052 32.54134 44.13483 44.15517 44.55130 44.56090 44.59716 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 41 42 C C C C O O O O C C H H H C H H H C C H C S H H H H H H C C C C H C H C H H H N H O 0.421958 -0.384513 0.325764 0.233963 -0.269610 -0.266215 -0.523205 -0.435956 0.183788 -0.403542 0.159911 0.159292 0.157661 -0.448468 0.168942 0.170067 0.167724 -0.279390 -0.220680 0.198016 -0.180162 -0.053754 0.186147 0.210110 0.192500 0.177523 0.359179 0.190794 0.024493 -0.251489 -0.232160 -0.146197 0.201784 -0.119663 0.184009 -0.160502 0.172409 0.171308 0.170850 -0.243274 0.305439 -0.274851 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 29 30 31 32 34 36 40 42 C C C C O O O O C C C C C C S C C C C C C N O 0.421958 -0.384513 0.325764 0.233963 -0.269610 -0.266215 -0.523205 -0.435956 0.183788 0.073322 0.058265 0.099257 0.187446 0.188155 -0.053754 0.024493 -0.049705 -0.048151 0.026212 0.051645 0.010348 0.421344 -0.274851 0.00000 318.484 -1.866 245.557 14.618 -10.186 323.157 307.137 6.153 232.743 -1.856 2.831 292.912 -9.7072 -0.0016 -0.0001 0.0008 3.9934 8.3120 20.7282 39.8037 47.0491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3923 39.7701 46.9838 69.6338 75.8344 113.3043 122.7142 132.5281 153.6564 167.2147 181.7330 202.3910 215.0508 237.9545 249.8690 264.6723 303.6181 333.0693 342.7308 367.6620 384.7331 400.7954 412.6133 418.3860 435.4082 449.6548 492.0622 502.2846 523.3372 532.3777 541.0407 568.6295 613.4183 631.5772 635.9705 658.8740 667.7470 718.2672 728.6015 762.7402 775.4667 806.6861 838.0086 850.3398 874.8633 888.2011 912.4130 936.1063 950.1090 953.7466 957.3379 972.4586 989.6799 1006.6142 1019.9005 1021.3987 1023.6447 1026.0206 1037.9138 1042.3973 1057.8889 1059.9961 1068.1898 1070.9069 1114.1890 1124.4439 1169.2717 1174.4098 1198.9156 1212.3605 1225.4420 1245.0439 1246.6117 1263.5440 1282.8748 1296.5624 1315.0101 1332.1601 1360.9048 1366.1870 1392.7429 1407.4240 1410.1450 1415.0389 1420.1157 1441.0225 1470.7930 1471.9396 1476.6303 1484.7639 1487.7994 1493.5632 1497.4523 1497.8914 1499.6052 1540.3844 1547.4726 1650.1864 1655.0546 1674.2106 1742.6093 2621.1467 3081.2697 3087.3323 3101.4726 3103.6037 3120.0295 3151.6708 3163.2810 3166.7635 3172.3038 3173.0007 3175.3916 3183.3776 3195.6496 3199.7123 3213.0415 3222.2186 3232.0258 3451.7437 5.2094 4.5782 4.9972 5.3950 4.2760 5.4098 4.2016 4.7999 8.7005 6.3085 4.6273 5.7771 1.0260 2.7603 2.4038 1.5624 2.5865 4.9467 3.3912 2.7713 3.0132 3.5307 3.7801 2.8858 6.2877 5.0557 4.0776 3.7197 7.9769 5.4175 6.1474 3.1818 6.0391 6.1036 4.8792 4.5624 5.4922 3.7114 1.7160 10.6535 2.1255 9.3385 4.0604 3.8709 1.8762 1.2517 3.3307 2.3239 1.5164 1.6853 2.1964 2.1434 2.5867 2.6267 3.0781 1.6000 1.4427 2.8337 2.3382 1.3523 3.4638 2.1569 3.0022 1.6746 1.5459 5.6324 1.9342 1.1632 1.1170 3.2673 1.5544 2.8107 3.0721 1.8992 1.5453 2.7560 1.2618 2.5997 1.2620 1.5476 5.8632 1.4280 1.3067 1.4176 1.3458 2.1329 1.2819 1.0575 1.4262 1.1619 1.1263 1.3330 1.1670 1.4658 1.1134 2.3512 1.5067 2.1867 5.9830 5.9575 12.3225 1.1021 1.0347 1.0350 1.0583 1.0629 1.0591 1.1080 1.1034 1.1040 1.1045 1.1044 1.1036 1.1100 1.0892 1.0890 1.0895 1.0940 1.0984 1.0751 0.0007 0.0043 0.0065 0.0154 0.0145 0.0409 0.0373 0.0497 0.1210 0.1039 0.0900 0.1394 0.0280 0.0921 0.0884 0.0645 0.1405 0.3233 0.2347 0.2207 0.2628 0.3342 0.3792 0.2976 0.7023 0.6023 0.5817 0.5529 1.2872 0.9047 1.0602 0.6061 1.3389 1.4345 1.1627 1.1669 1.4428 1.1281 0.5367 3.6517 0.7531 3.5804 1.6800 1.6491 0.8461 0.5818 1.6337 1.1998 0.8065 0.9032 1.1860 1.1942 1.4927 1.5682 1.8865 0.9835 0.8907 1.7576 1.4841 0.8658 2.2840 1.4279 2.0183 1.1316 1.1307 4.1958 1.5580 0.9453 0.9460 2.8295 1.3753 2.5670 2.8128 1.7865 1.4985 2.7298 1.2856 2.7182 1.3771 1.7018 6.7008 1.6666 1.5309 1.6724 1.5991 2.6095 1.6338 1.3499 1.8322 1.5092 1.4689 1.7520 1.5418 1.9377 1.4752 3.2869 2.1258 3.5083 9.6559 9.8386 22.0469 4.4613 5.7878 5.8122 5.9977 6.0322 6.0747 6.4842 6.5052 6.5228 6.5489 6.5511 6.5563 6.6277 6.5534 6.5692 6.6268 6.6925 6.7604 7.5469 0.1773 1.5254 0.4421 3.9866 0.4651 12.1852 2.5856 4.6926 6.5212 6.9663 7.4369 4.0146 0.1594 30.1864 1.2555 9.9777 0.2560 29.0657 2.3322 42.3442 55.9020 8.4943 127.9396 1.2061 0.6438 53.1375 18.3045 8.4315 17.4403 6.6280 1.6401 31.2659 8.3389 1.1150 20.9595 11.8983 16.9353 4.7382 79.9449 26.6977 65.4545 24.8654 24.0477 40.6423 15.5308 0.1337 6.6349 60.5278 3.5931 9.4771 35.3230 54.3445 87.6752 8.1961 24.2210 2.2697 6.6492 44.2446 28.2143 4.8399 19.7802 9.8224 57.8729 26.5116 40.1640 581.0435 161.0275 9.4783 0.3127 83.4593 7.3019 48.8957 292.9560 33.2465 15.4420 300.6617 11.5595 10.1122 2.7778 67.7288 237.7101 136.1441 5.7775 236.8975 94.9740 948.5734 142.8923 10.5337 212.8660 98.7229 44.5964 15.7793 46.7529 15.0841 48.8514 13.2388 635.3947 1077.3469 1.5898 2.6523 414.7377 1548.0629 7.3423 6.8712 25.7912 16.5555 9.1764 10.6505 14.8561 3.3093 0.2010 15.4909 16.4423 2.3372 3.2260 2.9111 1.7479 14.3349 10.5941 331.1521 -0.02 0.03 -0.06 0.02 0.01 -0.03 0.01 -0.01 0.02 -0.07 0.00 0.01 -0.04 -0.01 0.03 -0.07 0.02 -0.04 -0.02 0.05 -0.10 0.05 -0.02 0.05 0.07 0.01 -0.05 -0.13 -0.00 0.02 -0.13 -0.02 0.06 -0.16 0.01 0.00 -0.13 -0.00 0.01 -0.07 -0.01 0.02 -0.10 0.01 -0.00 -0.08 -0.02 0.06 -0.03 -0.00 0.01 0.15 -0.04 -0.02 0.11 -0.00 -0.05 0.12 -0.01 -0.08 0.04 0.00 -0.07 0.11 0.00 -0.01 0.18 -0.09 -0.07 0.07 0.02 -0.01 0.18 -0.06 0.04 0.08 0.01 -0.08 0.04 0.04 -0.11 0.01 -0.02 -0.12 -0.02 0.01 0.00 -0.12 -0.11 0.02 0.02 0.10 0.07 -0.19 -0.13 0.10 -0.15 -0.18 -0.03 -0.04 0.09 0.14 0.10 0.19 0.05 -0.15 -0.03 0.16 -0.27 -0.23 0.11 -0.01 0.16 0.19 -0.20 -0.05 0.22 0.08 0.02 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0.19 0.10 -0.09 -0.02 -0.08 0.06 -0.05 -0.02 0.06 -0.05 -0.01 0.05 0.05 -0.04 -0.05 -0.02 -0.07 0.04 0.00 -0.11 0.03 -0.08 -0.01 0.09 -0.03 -0.11 0.11 0.10 -0.02 -0.07 -0.04 0.00 0.02 0.04 -0.10 -0.05 0.03 0.00 -0.04 -0.01 -0.12 -0.01 0.06 0.17 -0.05 -0.03 -0.07 0.00 -0.03 -0.24 -0.00 0.05 0.23 -0.04 0.10 0.26 -0.07 0.00 0.11 -0.01 -0.06 -0.17 0.02 0.07 0.37 -0.06 -0.01 0.15 -0.01 -0.04 0.01 0.02 -0.02 0.01 0.01 -0.00 -0.00 -0.03 0.02 0.06 0.06 0.02 0.04 0.05 0.03 -0.00 0.04 0.01 -0.04 0.00 0.04 -0.05 0.02 0.03 0.04 0.06 0.02 0.09 0.08 0.04 0.00 0.05 0.02 -0.01 0.03 0.05 -0.12 -0.01 0.04 -0.17 -0.06 0.03 -0.11 -0.03 0.12 -0.12 0.03 -0.08 -0.03 -0.05 -0.12 -0.01 -0.07 -0.10 -0.09 -0.07 -0.09 0.02 -0.04 0.11 -0.07 0.06 0.11 -0.10 0.06 0.13 -0.15 0.05 -0.09 -0.06 -0.07 0.07 -0.02 0.07 0.10 -0.08 0.06 0.14 -0.07 0.08 0.15 -0.05 0.07 -0.08 -0.04 -0.10 0.03 -0.05 0.02 -0.10 -0.07 -0.08 -0.10 -0.06 -0.06 -0.10 0.01 -0.08 -0.10 -0.02 -0.07 -0.08 0.15 -0.12 -0.10 -0.02 -0.07 -0.08 0.12 -0.11 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