Gaussian 16 GINC-C304-020 MDIXON21 Title Card Required ES64L-G16RevC.01 25-Dec-2025 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 318.2398999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2574,1.6873,-1.8953;-.7288,.5023,-1.2008;-1.3127,-.5463,-2.0139;-1.9731,1.2072,-3.491;-1.7672,-.1801,-3.2309;-.8058,1.929,-3.1031;.6441,2.4224,-1.5431;-1.4047,-1.7204,-1.7103;-.5066,.291,.1761;-2.0842,1.3492,-4.9882;-2.9397,.7788,-5.344;-2.2217,2.398,-5.2441;-1.1765,.9762,-5.4593;-3.1981,1.722,-2.758;-3.3258,2.7801,-2.9804;-4.0751,1.1788,-3.1048;-3.1038,1.5958,-1.6807;1.0768,1.484,2.1806;2.2986,1.89,1.3704;3.1859,1.7157,1.9832;-.5161,-.9259,.6832;-.6217,-1.3403,2.0697;2.4327,1.1277,.1926;-.4601,1.7045,1.2364;-.6074,-1.6624,-.016;1.1643,.4584,2.5291;2.2497,2.9578,1.1394;.9572,2.1313,3.05;-1.4858,-2.0016,2.1479;1.8678,1.542,-.4835;-.8334,-.4664,2.6843;.6065,-2.0714,2.5709;.4968,-2.8362,3.7289;1.8365,-1.9815,1.929;1.6022,-3.4962,4.2433;-.4625,-2.9173,4.2285;2.944,-2.6466,2.4426;1.9374,-1.38,1.0321;2.831,-3.4036,3.5997;1.5035,-4.09,5.1442;3.8966,-2.5704,1.9348;3.6936,-3.9224,3.998; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-1800622.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 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 23 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 21 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 30 33 34 35 36 37 38 39 40 39 41 42 1.4521 1.3482 1.2154 1.4497 1.4107 1.3497 1.2162 1.4264 1.4262 1.508 1.5176 1.3184 1.7676 1.0881 1.0883 1.0886 1.0888 1.0883 1.0888 1.5212 1.8172 1.0867 1.0906 1.0923 1.4094 1.0936 1.451 1.0197 1.091 1.0891 1.5146 0.9736 1.392 1.3904 1.3864 1.0846 1.3902 1.0846 1.3903 1.0835 1.3873 1.0822 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 19 9 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 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 22 22 22 22 22 22 23 24 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 30 18 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 116.2756 126.5629 116.929 116.9228 122.545 120.1651 116.4278 126.0694 117.4861 108.9367 106.4571 111.0011 106.4187 110.9535 112.8359 118.4815 119.0651 120.8377 118.0255 120.5027 109.4623 109.4841 109.632 109.2092 109.5393 109.4996 109.0094 109.1012 111.6336 108.9947 108.9622 109.1006 111.7247 110.9816 110.7499 110.4441 104.4435 108.2587 108.1209 112.1563 109.7057 107.7722 108.0951 110.8497 129.1782 113.8011 116.2612 107.4131 108.9134 113.2677 106.9805 109.0242 110.9909 107.1547 103.7025 118.462 122.2328 119.2932 120.4887 119.5966 119.9144 120.2152 119.9948 119.7848 120.0851 119.7869 120.1265 120.2862 119.6145 120.0992 119.6307 120.1336 120.2354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 7 1 1 9 9 1 1 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 2 24 24 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 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 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 2 2 2 2 6 6 3 3 3 3 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 21 21 21 21 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 3 9 3 9 4 4 5 8 5 8 21 24 21 24 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 22 25 22 25 18 18 20 23 27 20 23 27 20 23 27 9 9 9 30 30 30 29 31 32 29 31 32 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 22.8058 -164.1482 -151.4517 21.5942 13.0069 -172.1648 -21.1107 157.358 165.6687 -15.8625 -156.4985 32.5851 16.3289 -154.5875 -16.3308 165.0644 49.6507 164.0405 -72.8073 -47.9225 -162.3373 74.5642 61.5221 -178.7962 -58.6546 177.6143 -62.704 57.4375 -60.4745 59.2072 179.3487 -179.8755 -60.9535 59.7024 58.8438 177.7658 -61.5783 -60.4746 58.4474 179.1033 -164.129 5.3835 6.5627 176.0752 -129.6493 59.4026 -178.8809 -60.1938 63.4513 -55.1355 63.5517 -172.8033 65.1379 -176.175 -52.5299 78.9776 -45.0704 -161.257 83.9149 -157.1924 -39.0873 123.0799 7.5487 -116.4739 -46.2176 -161.7488 74.2285 -162.2697 18.9991 -42.7425 138.5263 74.8493 -103.8819 -178.4042 1.7965 0.3651 -179.4341 178.5521 -0.612 -0.1689 -179.3329 -0.3244 -179.8795 179.4742 -0.0808 -0.0679 179.9588 179.0979 -0.8754 0.0842 -179.7089 179.6378 -0.1553 0.111 179.9039 -179.9158 -0.1229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00198 0.00317 0.00341 0.00577 0.00631 0.00697 0.00858 0.01089 0.01246 0.01663 0.01793 0.01811 0.01903 0.02103 0.02216 0.02357 0.02492 0.02558 0.02708 0.02886 0.02974 0.04070 0.04216 0.04238 0.04290 0.04360 0.04532 0.04601 0.04657 0.04901 0.05085 0.05170 0.05652 0.06016 0.06776 0.07131 0.08165 0.08573 0.08982 0.10125 0.10272 0.10721 0.11171 0.11345 0.11645 0.11949 0.12218 0.12434 0.12737 0.12858 0.13005 0.13927 0.14269 0.14672 0.14697 0.15251 0.15700 0.17127 0.17493 0.18138 0.18570 0.18766 0.18986 0.19244 0.19798 0.20325 0.20706 0.20957 0.21279 0.21877 0.22946 0.24466 0.25014 0.26048 0.27434 0.27979 0.28342 0.29226 0.30240 0.31002 0.31707 0.32152 0.33163 0.33383 0.33777 0.34001 0.34402 0.34621 0.34911 0.34950 0.35108 0.35176 0.35400 0.35482 0.35571 0.35884 0.36206 0.36334 0.36418 0.36595 0.36791 0.37443 0.37815 0.41372 0.41781 0.42403 0.42896 0.43484 0.44360 0.48149 0.48248 0.48443 0.52416 0.53571 0.64914 0.74172 0.80962 0.83712 0.93456 -8.30999133e-10 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 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 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 2.74372 2.54816 2.29668 2.74004 2.66624 2.55011 2.29873 2.69513 2.69470 2.84991 2.86769 2.49090 3.33993 2.05682 2.05671 2.05692 2.05740 2.05734 2.05744 2.87468 3.43436 2.05360 2.06071 2.06408 2.66318 2.06649 2.74205 1.92719 2.06245 2.05810 2.86165 1.84036 2.63198 2.62783 2.62016 2.04854 2.62752 2.04884 2.62737 2.04526 2.62172 2.04544 2.04496 2.02944 2.20891 2.04079 2.04066 2.13935 2.09661 2.03207 2.20044 2.05038 1.90139 1.85763 1.93720 1.85789 1.93640 1.96939 2.06860 2.07795 2.10837 2.06078 2.10301 1.91075 1.91075 1.91317 1.90626 1.91161 1.91125 1.90273 1.90376 1.94830 1.90282 1.90187 1.90389 1.94967 1.93648 1.93338 1.92733 1.82376 1.88933 1.88728 1.95709 1.91473 1.88084 1.88670 1.93496 2.25602 1.98616 2.02787 1.87519 1.90152 1.97413 1.86668 1.90345 1.93876 1.87077 1.80933 2.06852 2.13245 2.08206 2.10282 2.08714 2.09322 2.09785 2.09422 2.09107 2.09577 2.09071 2.09670 2.09969 2.08711 2.09639 2.08817 2.09696 2.09805 0.39610 -2.86834 -2.64551 0.37324 0.22967 -3.00198 -0.36914 2.74562 2.89212 -0.27631 -2.73047 0.56935 0.28446 -2.69890 -0.28260 2.88344 0.86484 2.86177 -1.27230 -0.83734 -2.83411 1.30029 1.08695 -3.10705 -1.01028 3.11330 -1.08069 1.01608 -1.04188 1.04731 -3.13910 -3.12041 -1.04436 1.06081 1.04608 3.12212 -1.05589 -1.03704 1.03900 -3.13901 -2.86532 0.09391 0.11421 3.07344 -2.26290 1.03642 -3.12395 -1.05276 1.10532 -0.96514 1.10606 -3.01906 1.13380 -3.07819 -0.92012 1.38409 -0.77988 -2.80790 1.46120 -2.74699 -0.68550 2.13229 0.11588 -2.04932 -0.82331 -2.83972 1.27826 -2.79811 0.36262 -0.71271 2.44801 1.34039 -1.78207 -3.11569 0.02885 0.00734 -3.13131 3.11870 -0.01269 -0.00362 -3.13501 -0.00630 -3.14152 3.13234 -0.00289 -0.00114 3.14040 3.13027 -0.01137 0.00148 -3.13631 3.13668 -0.00111 0.00223 3.14001 -3.13931 -0.00153 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00006 0.00006 0.00003 0.00003 0.00003 0.00007 0.00002 0.00007 0.00002 0.00008 0.00003 -0.00004 -0.00002 0.00000 0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -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 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 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0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 2.74372 2.54816 2.29669 2.74004 2.66624 2.55011 2.29873 2.69514 2.69470 2.84991 2.86769 2.49089 3.33994 2.05682 2.05671 2.05692 2.05740 2.05734 2.05744 2.87468 3.43436 2.05360 2.06071 2.06408 2.66318 2.06649 2.74206 1.92719 2.06245 2.05810 2.86165 1.84036 2.63198 2.62784 2.62017 2.04853 2.62752 2.04884 2.62737 2.04526 2.62172 2.04544 2.04496 2.02944 2.20891 2.04079 2.04066 2.13935 2.09661 2.03207 2.20044 2.05038 1.90139 1.85763 1.93721 1.85789 1.93640 1.96938 2.06859 2.07794 2.10836 2.06077 2.10302 1.91075 1.91075 1.91317 1.90626 1.91161 1.91125 1.90273 1.90376 1.94830 1.90282 1.90186 1.90390 1.94968 1.93649 1.93338 1.92734 1.82375 1.88933 1.88728 1.95709 1.91473 1.88084 1.88670 1.93496 2.25603 1.98616 2.02786 1.87519 1.90152 1.97411 1.86668 1.90344 1.93878 1.87077 1.80936 2.06854 2.13244 2.08206 2.10282 2.08713 2.09322 2.09785 2.09423 2.09106 2.09577 2.09070 2.09670 2.09969 2.08711 2.09639 2.08817 2.09696 2.09805 0.39609 -2.86836 -2.64551 0.37323 0.22970 -3.00195 -0.36915 2.74561 2.89212 -0.27630 -2.73045 0.56940 0.28448 -2.69886 -0.28258 2.88345 0.86485 2.86178 -1.27230 -0.83737 -2.83414 1.30026 1.08696 -3.10705 -1.01027 3.11331 -1.08070 1.01608 -1.04188 1.04730 -3.13910 -3.12038 -1.04434 1.06085 1.04610 3.12214 -1.05585 -1.03702 1.03902 -3.13898 -2.86533 0.09391 0.11418 3.07342 -2.26290 1.03644 -3.12396 -1.05276 1.10531 -0.96514 1.10606 -3.01905 1.13380 -3.07818 -0.92011 1.38408 -0.77990 -2.80792 1.46121 -2.74698 -0.68549 2.13226 0.11584 -2.04937 -0.82336 -2.83977 1.27820 -2.79788 0.36279 -0.71249 2.44818 1.34062 -1.78190 -3.11573 0.02883 0.00735 -3.13128 3.11874 -0.01268 -0.00363 -3.13505 -0.00630 -3.14151 3.13232 -0.00289 -0.00112 3.14041 3.13031 -0.01135 0.00147 -3.13631 3.13666 -0.00112 0.00222 3.14000 -3.13931 -0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000815 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.539475e-10 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 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 23 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 21 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 30 33 34 35 36 37 38 39 40 39 41 42 1.4519 1.3484 1.2154 1.45 1.4109 1.3495 1.2164 1.4262 1.426 1.5081 1.5175 1.3181 1.7674 1.0884 1.0884 1.0885 1.0887 1.0887 1.0887 1.5212 1.8174 1.0867 1.0905 1.0923 1.4093 1.0935 1.451 1.0198 1.0914 1.0891 1.5143 0.9739 1.3928 1.3906 1.3865 1.084 1.3904 1.0842 1.3903 1.0823 1.3874 1.0824 1.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 19 9 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 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 22 22 22 22 22 22 23 24 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 30 18 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 116.2786 126.5612 116.9288 116.9213 122.5758 120.1271 116.4291 126.0758 117.4783 108.9417 106.4346 110.9936 106.449 110.9477 112.8375 118.5218 119.0577 120.8007 118.074 120.4937 109.4782 109.4777 109.6164 109.2207 109.5273 109.5064 109.0183 109.0774 111.6291 109.0237 108.969 109.0851 111.7081 110.9523 110.7746 110.4279 104.4937 108.2508 108.1329 112.1328 109.706 107.764 108.1 110.865 129.2604 113.7988 116.1883 107.4403 108.9493 113.1094 106.953 109.0594 111.0825 107.1871 103.6669 118.5175 122.1803 119.2932 120.4828 119.5842 119.9329 120.1978 119.9901 119.8096 120.0785 119.7887 120.1318 120.3031 119.5826 120.1142 119.6434 120.1468 120.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 7 1 1 9 9 1 1 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 2 24 24 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 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 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 2 2 2 2 6 6 3 3 3 3 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 21 21 21 21 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 3 9 3 9 4 4 5 8 5 8 21 24 21 24 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 22 25 22 25 18 18 20 23 27 20 23 27 20 23 27 9 9 9 30 30 30 29 31 32 29 31 32 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 22.6947 -164.3438 -151.5763 21.3852 13.1591 -172.0005 -21.1503 157.3122 165.7064 -15.8311 -156.4447 32.6216 16.2983 -154.6354 -16.1916 165.209 49.5517 163.9675 -72.8976 -47.976 -162.3824 74.5009 62.2776 -178.0208 -57.8845 178.3792 -61.9192 58.217 -59.6952 60.0064 -179.8574 -178.7861 -59.8376 60.7802 59.9359 178.8843 -60.4978 -59.4183 59.5302 -179.852 -164.1705 5.3808 6.544 176.0953 -129.6548 59.3825 -178.9893 -60.3184 63.33 -55.2986 63.3723 -172.9792 64.9619 -176.3673 -52.7188 79.3025 -44.6837 -160.8807 83.7208 -157.3908 -39.276 122.1714 6.6396 -117.4173 -47.1723 -162.7041 73.239 -160.3198 20.7763 -40.8352 140.2609 76.7988 -102.1051 -178.5157 1.653 0.4205 -179.4108 178.6885 -0.7271 -0.2071 -179.6227 -0.361 -179.996 179.4697 -0.1653 -0.0653 179.9317 179.3513 -0.6517 0.0847 -179.6972 179.7184 -0.0635 0.1275 179.9093 -179.8694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2398999999999 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2.409290 1.390346 3.387813 1.387352 3.389256 0.000000 9.281199 8.139684 8.440614 10.693982 9.772453 10.464789 9.394616 7.768339 6.928828 12.022403 12.360435 12.784568 12.019735 10.870849 11.699174 11.231057 10.012572 6.383682 7.174486 6.891383 5.822488 4.640197 7.293015 7.296668 6.052061 5.311838 8.202280 6.653191 4.710178 8.001475 4.981112 3.390961 2.141238 3.858888 1.082303 2.465143 3.383926 4.943055 2.148304 0.000000 7.079784 6.379538 6.839296 8.839900 8.025340 8.231820 6.909279 6.481440 5.542178 9.949241 10.534937 10.652787 9.635670 9.530142 10.261279 10.134917 8.918446 4.956832 4.792726 4.370182 4.873109 4.684001 4.362286 6.152804 4.987910 4.128917 5.845604 5.666230 5.424137 5.201031 5.219932 3.388186 3.853832 2.142624 3.384382 4.937842 1.082401 2.463782 2.145505 4.281573 0.000000 9.051331 8.132207 8.500426 10.689404 9.779031 10.241127 8.977955 7.930781 7.077651 11.895155 12.367330 12.647260 11.685688 11.176381 11.969497 11.669596 10.441030 6.319273 6.581073 6.072273 6.134534 5.385554 6.484807 7.547863 6.282086 5.306984 7.643731 6.760319 5.825028 7.328717 5.848263 3.872039 3.386879 3.390545 2.148331 4.281752 2.146297 4.282684 1.082144 2.477124 2.474916 0.000000 0.4745500 0.1421729 0.1266100 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= 1.46D-01 1.60D-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= 3.88D-02 4.20D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 8.85D-04 3.69D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 1.39D-05 3.05D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 1.76D-07 4.37D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 1.40D-09 2.89D-06. 117 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 7.92D-12 1.72D-07. 33 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 3.35D-14 1.45D-08. 5 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 8.95D-16 2.68D-09. 5 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 9.80D-15 8.96D-09. 5 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 4.51D-15 5.18D-09. 5 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 6.48D-15 4.18D-09. 5 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 3.38D-15 3.79D-09. 5 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 4.58D-15 5.16D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 1.06D-15 1.75D-09. 3 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 1.88D-15 2.55D-09. 3 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 2.14D-15 2.75D-09. 3 vectors produced by pass 17 Test12= 6.62D-14 1.00D-09 XBig12= 3.44D-15 3.36D-09. 3 vectors produced by pass 18 Test12= 6.62D-14 1.00D-09 XBig12= 2.79D-15 3.06D-09. 3 vectors produced by pass 19 Test12= 6.62D-14 1.00D-09 XBig12= 3.36D-15 3.22D-09. 3 vectors produced by pass 20 Test12= 6.62D-14 1.00D-09 XBig12= 5.15D-15 7.25D-09. 1 vectors produced by pass 21 Test12= 6.62D-14 1.00D-09 XBig12= 1.09D-15 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 940 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 7 6 8 16 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000093868 0.000057042 0.000007966 0.000048169 0.000201117 0.000013788 -0.000016793 0.000103242 -0.000120990 0.000107567 -0.000041860 0.000017123 -0.000025170 0.000174161 -0.000001902 -0.000088956 -0.000063747 -0.000021759 -0.000089926 -0.000112415 0.000010274 -0.000004386 -0.000281760 0.000091462 0.000040516 -0.000009920 0.000144963 0.000201953 0.000023754 0.000027595 -0.000197340 -0.000107807 -0.000074186 0.000039308 0.000088173 -0.000027240 -0.000093013 -0.000023490 0.000051727 0.000186818 0.000175633 0.000056702 -0.000001610 -0.000034473 -0.000033814 -0.000158494 -0.000203885 -0.000018510 0.000009785 0.000044480 -0.000007616 -0.000048619 -0.000033899 0.000035721 0.000059863 0.000032987 -0.000002136 -0.000007363 -0.000005584 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1.46618 1.47553 1.47996 1.48181 1.48622 1.49488 1.50458 1.51844 1.51968 1.52559 1.53324 1.53757 1.54325 1.55002 1.55817 1.56523 1.56984 1.57518 1.57968 1.58736 1.58954 1.60317 1.60586 1.61176 1.61700 1.62395 1.62876 1.63516 1.64371 1.64601 1.64672 1.65287 1.66132 1.66621 1.67432 1.67508 1.68554 1.68801 1.69547 1.69995 1.70935 1.71591 1.71973 1.73264 1.73933 1.74019 1.74744 1.74995 1.75399 1.76217 1.76687 1.76830 1.78255 1.78952 1.79425 1.80603 1.81142 1.83339 1.84000 1.84888 1.85406 1.86677 1.87560 1.88397 1.89764 1.90351 1.90751 1.91570 1.92734 1.93493 1.94080 1.94769 1.95578 1.96153 1.96494 1.97329 1.97701 1.98413 1.98719 1.99431 2.00847 2.01425 2.01852 2.02177 2.02946 2.04300 2.05509 2.05976 2.07436 2.07672 2.08684 2.09338 2.09746 2.10523 2.12822 2.13068 2.13498 2.14550 2.15455 2.15721 2.16874 2.17014 2.18048 2.18507 2.18978 2.20304 2.20859 2.22650 2.23342 2.23649 2.24387 2.24902 2.25420 2.25611 2.26822 2.27782 2.29579 2.30193 2.30603 2.30841 2.31796 2.32887 2.33647 2.34940 2.35950 2.36521 2.37947 2.38155 2.39368 2.39669 2.41052 2.42613 2.42880 2.43018 2.43780 2.44922 2.45609 2.46448 2.46726 2.48467 2.49130 2.49695 2.50618 2.50818 2.52523 2.53371 2.53887 2.54166 2.54763 2.55485 2.56304 2.56945 2.57615 2.58548 2.59499 2.60188 2.61731 2.62150 2.62559 2.62683 2.63303 2.64017 2.65250 2.65310 2.67128 2.67211 2.67420 2.68028 2.68770 2.68925 2.70158 2.70702 2.71764 2.72562 2.72745 2.73281 2.73921 2.75011 2.75767 2.75827 2.76275 2.77393 2.78137 2.79278 2.79571 2.79900 2.80339 2.80899 2.81575 2.82276 2.83522 2.84153 2.84839 2.85088 2.85892 2.86593 2.86837 2.87457 2.88124 2.89638 2.89967 2.90491 2.91720 2.92981 2.93211 2.94435 2.95639 2.96002 2.97040 2.97692 2.98033 3.00107 3.00443 3.01593 3.03062 3.04280 3.04824 3.05135 3.05970 3.06801 3.07571 3.08074 3.08749 3.09525 3.10581 3.10884 3.11694 3.12700 3.13360 3.13970 3.14241 3.14595 3.15212 3.16019 3.16987 3.17163 3.17413 3.18274 3.18844 3.19392 3.19842 3.20107 3.21013 3.21327 3.21487 3.22805 3.23168 3.24106 3.24520 3.25329 3.26011 3.26409 3.26761 3.28166 3.28722 3.29564 3.30182 3.30909 3.31684 3.32196 3.32482 3.32979 3.33992 3.34387 3.35071 3.35179 3.35909 3.36072 3.36933 3.37005 3.37705 3.38442 3.39078 3.39504 3.40327 3.40660 3.41128 3.41703 3.42449 3.42871 3.43568 3.43930 3.45413 3.45655 3.46622 3.47132 3.47401 3.47950 3.48946 3.49537 3.51192 3.51408 3.51652 3.53474 3.53778 3.55059 3.56380 3.56678 3.57692 3.58229 3.58795 3.59321 3.59530 3.60698 3.61714 3.62665 3.64277 3.65913 3.67506 3.68869 3.69456 3.70498 3.71714 3.72767 3.74246 3.75363 3.76274 3.78037 3.78638 3.79269 3.80015 3.81273 3.81802 3.84093 3.85789 3.87049 3.88141 3.88589 3.91370 3.91505 3.93642 3.93814 3.94680 3.95791 3.96801 3.98293 3.99451 4.00761 4.02678 4.03187 4.04006 4.05532 4.06713 4.07467 4.07689 4.09841 4.11154 4.11938 4.12672 4.14103 4.14728 4.15636 4.17316 4.18295 4.19752 4.20410 4.21385 4.21985 4.24992 4.25944 4.27140 4.29114 4.30111 4.31515 4.32168 4.33849 4.35729 4.36783 4.38610 4.39386 4.39857 4.41948 4.43420 4.45634 4.47242 4.48322 4.49812 4.50476 4.53210 4.54092 4.58052 4.60975 4.61503 4.63660 4.64631 4.65462 4.66630 4.68253 4.68931 4.73861 4.75393 4.79975 4.81043 4.82719 4.83758 4.85072 4.85876 4.86643 4.89028 4.91568 4.93767 4.99210 5.01208 5.05136 5.09997 5.14851 5.16628 5.19498 5.19870 5.20508 5.22586 5.24430 5.26600 5.27160 5.28726 5.30852 5.31274 5.32668 5.34054 5.37448 5.38047 5.39827 5.43326 5.44700 5.47594 5.49513 5.50220 5.56987 5.57962 5.60749 5.62315 5.66682 5.69785 5.71224 5.74701 5.80016 5.85397 5.86976 5.89328 5.90340 5.94072 5.95674 5.96868 6.03055 6.07981 6.19472 6.20477 6.22119 6.24839 6.31974 6.34954 6.37723 6.39244 6.48619 6.50458 6.59835 6.61260 6.64383 6.69838 6.71594 6.76571 6.77146 6.79993 6.80445 6.81883 6.85021 6.88609 6.95954 6.97129 7.00467 7.06462 7.07651 7.08753 7.17642 7.21864 7.26414 7.31254 7.39317 7.46737 9.13788 9.34155 9.56735 19.99161 22.15797 22.49055 22.50646 22.55210 22.60117 22.67010 22.72309 22.79225 22.79571 22.87674 22.91593 22.92903 23.09777 23.33275 23.38515 23.68203 32.77559 44.03216 44.07347 44.16037 44.54480 44.58029 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 N C O S H H H H H H H C C C C H C H C H H H 0.419778 -0.331313 0.413099 0.219553 -0.251441 -0.248622 -0.444392 -0.440561 0.072236 -0.402470 0.164120 0.163938 0.162079 -0.435832 0.174542 0.174787 0.179483 -0.253510 -0.125423 0.151092 -0.227788 -0.338867 -0.509917 0.002723 0.315563 0.165352 0.165235 0.192948 0.201068 0.363563 0.224455 0.156738 -0.233555 -0.221765 -0.152329 0.167031 -0.164673 0.212590 -0.179056 0.166376 0.166907 0.166260 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 273.426 0.266 278.116 17.308 -30.248 297.540 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1086 -0.0715 5.5294 6.3438 -134.9495 -147.8970 -122.4279 -10.6479 11.4411 -8.6209 0.1420 -12.8056 12.6636 -10.6479 11.4411 -8.6209 -25.7172 11.1654 -36.9961 5.3627 9.1872 -18.9865 -32.2701 3.5907 49.6164 36.1145 -2471.0688 -3370.8242 -5360.7521 387.2571 -1180.5018 468.1211 1207.2079 -1166.7430 985.1733 -889.9471 -1242.4140 -1340.8779 296.4691 -344.5294 39.0986 0 -1450.2373807 4.541E-9 1.172E-6 0.1055562,-9.5206172,9.415061,-7.9164833,8.5062083,-6.4094284 C01 [X(C16H19N1O5S1)] -1.2230241 -0.0281499 2.1754504 -0.000000128 -0.000000572 -0.000001096 -0.000000736 0.000000190 0.000000042 -0.000001302 0.000000291 0.000000707 0.000000170 -0.000000346 0.000000689 -0.000000812 -0.000000602 0.000000510 0.000000944 -0.000001037 -0.000000054 0.000001079 -0.000001234 -0.000001161 -0.000001874 0.000000023 0.000001039 0.000000324 0.000000275 -0.000000041 -0.000000743 -0.000000809 -0.000000213 -0.000001914 0.000000174 0.000001207 -0.000001017 -0.000000219 0.000000075 -0.000001695 -0.000001089 -0.000000233 -0.000000806 0.000000424 0.000000958 0.000000151 0.000001251 0.000000828 -0.000000677 0.000001851 0.000001300 0.000000131 0.000002268 0.000000635 0.000002402 0.000000518 -0.000000652 0.000001689 -0.000001009 -0.000001602 0.000002008 -0.000001419 -0.000001935 0.000000951 0.000000443 -0.000000977 -0.000000946 0.000000666 0.000001259 0.000000572 -0.000001177 -0.000001542 0.000001764 0.000000580 -0.000000004 -0.000001329 0.000000509 0.000001106 0.000001641 0.000001973 -0.000000320 0.000002377 -0.000000738 -0.000001917 0.000002632 0.000000530 -0.000001287 -0.000000445 0.000001221 0.000001896 0.000001055 -0.000001514 -0.000001147 0.000000154 0.000000648 -0.000000444 -0.000000769 0.000002407 0.000002528 -0.000001305 0.000001210 0.000000548 -0.000002616 -0.000000871 -0.000000306 0.000002764 -0.000000237 -0.000000507 0.000000123 0.000001912 0.000000417 -0.000000095 -0.000000695 -0.000001051 0.000000522 -0.000001532 -0.000000804 -0.000001888 -0.000001354 0.000000305 -0.000000949 -0.000000228 0.000001551 -0.000000932 -0.000001753 -0.000000494 -0.000000473 -0.000000932 0.000000185 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2582,1.6886,-1.897;-.728,.5078,-1.1948;-1.3111,-.5469,-2.001;-1.9724,1.196,-3.4902;-1.7668,-.1891,-3.2197;-.8054,1.9206,-3.1074;.6412,2.4281,-1.5486;-1.4012,-1.7195,-1.6901;-.5043,.3042,.1833;-2.0834,1.3263,-4.9886;-2.9471,.764,-5.3388;-2.2069,2.3746,-5.2536;-1.1814,.9368,-5.4571;-3.1975,1.7164,-2.7614;-3.3364,2.7679,-3.0069;-4.0715,1.1568,-3.0902;-3.0954,1.6154,-1.6822;1.0807,1.5065,2.1801;2.3004,1.917,1.369;3.1887,1.7473,1.9814;-.5119,-.91,.6962;-.6149,-1.3199,2.0844;2.437,1.1534,.1923;-.4577,1.7226,1.2369;-.6031,-1.6501,.0005;1.1719,.4807,2.5271;2.2466,2.9842,1.1367;.96,2.152,3.0507;-1.4882,-1.969,2.1698;1.8675,1.5621,-.4837;-.8104,-.4421,2.6987;.6069,-2.0675,2.5756;.4872,-2.8631,3.7125;1.8411,-1.9661,1.9429;1.5871,-3.541,4.2155;-.4749,-2.9531,4.2038;2.9427,-2.6498,2.4453;1.9485,-1.3451,1.0607;2.82,-3.4366,3.5814;1.4813,-4.1563,5.0997;3.8984,-2.5647,1.9443;3.678,-3.9691,3.9702; Gaussian 16 GINC-C304-020 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 0 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;32;33;34;35;37;39;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;31;36;38;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2582,1.6886,-1.897;-.728,.5078,-1.1948;-1.3111,-.5469,-2.001;-1.9724,1.196,-3.4902;-1.7668,-.1891,-3.2197;-.8054,1.9206,-3.1074;.6412,2.4281,-1.5486;-1.4011,-1.7195,-1.6901;-.5043,.3042,.1833;-2.0834,1.3263,-4.9886;-2.9471,.764,-5.3388;-2.2069,2.3746,-5.2536;-1.1814,.9367,-5.4571;-3.1975,1.7164,-2.7614;-3.3364,2.7679,-3.0069;-4.0715,1.1568,-3.0902;-3.0954,1.6154,-1.6822;1.0807,1.5065,2.1801;2.3004,1.917,1.369;3.1887,1.7473,1.9814;-.5119,-.91,.6962;-.6149,-1.3199,2.0844;2.437,1.1534,.1923;-.4577,1.7226,1.2369;-.6031,-1.6501,.0005;1.1719,.4807,2.5271;2.2466,2.9842,1.1366;.96,2.152,3.0507;-1.4882,-1.969,2.1698;1.8675,1.5621,-.4837;-.8104,-.4421,2.6987;.6069,-2.0675,2.5756;.4872,-2.8631,3.7125;1.8411,-1.9661,1.9429;1.5871,-3.541,4.2155;-.4749,-2.9531,4.2038;2.9427,-2.6498,2.4453;1.9485,-1.3451,1.0607;2.8199,-3.4366,3.5814;1.4813,-4.1563,5.0997;3.8984,-2.5647,1.9443;3.678,-3.9691,3.9702; 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 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 23 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 21 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 30 33 34 35 36 37 38 39 40 39 41 42 1.4519 1.3484 1.2154 1.45 1.4109 1.3495 1.2164 1.4262 1.426 1.5081 1.5175 1.3181 1.7674 1.0884 1.0884 1.0885 1.0887 1.0887 1.0887 1.5212 1.8174 1.0867 1.0905 1.0923 1.4093 1.0935 1.451 1.0198 1.0914 1.0891 1.5143 0.9739 1.3928 1.3906 1.3865 1.084 1.3904 1.0842 1.3903 1.0823 1.3874 1.0824 1.0821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 19 9 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 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 22 22 22 22 22 22 23 24 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 30 18 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 116.2786 126.5612 116.9288 116.9213 122.5758 120.1271 116.4291 126.0758 117.4783 108.9417 106.4346 110.9936 106.449 110.9477 112.8375 118.5218 119.0577 120.8007 118.074 120.4937 109.4782 109.4777 109.6164 109.2207 109.5273 109.5064 109.0183 109.0774 111.6291 109.0237 108.969 109.0851 111.7081 110.9523 110.7746 110.4279 104.4937 108.2508 108.1329 112.1328 109.706 107.764 108.1 110.865 129.2604 113.7988 116.1883 107.4403 108.9493 113.1094 106.953 109.0594 111.0825 107.1871 103.6669 118.5175 122.1803 119.2932 120.4828 119.5842 119.9329 120.1978 119.9901 119.8096 120.0785 119.7887 120.1318 120.3031 119.5826 120.1142 119.6434 120.1468 120.2095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 7 1 1 9 9 1 1 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 2 24 24 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 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 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 2 2 2 2 6 6 3 3 3 3 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 21 21 21 21 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 3 9 3 9 4 4 5 8 5 8 21 24 21 24 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 22 25 22 25 18 18 20 23 27 20 23 27 20 23 27 9 9 9 30 30 30 29 31 32 29 31 32 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 22.6947 -164.3438 -151.5763 21.3852 13.1591 -172.0005 -21.1503 157.3122 165.7064 -15.8311 -156.4447 32.6216 16.2983 -154.6354 -16.1916 165.209 49.5517 163.9675 -72.8976 -47.976 -162.3824 74.5009 62.2776 -178.0208 -57.8845 178.3792 -61.9192 58.217 -59.6952 60.0064 -179.8574 -178.7861 -59.8376 60.7802 59.9359 178.8843 -60.4978 -59.4183 59.5302 -179.852 -164.1705 5.3808 6.544 176.0953 -129.6548 59.3825 -178.9893 -60.3184 63.33 -55.2986 63.3723 -172.9792 64.9619 -176.3673 -52.7188 79.3025 -44.6837 -160.8807 83.7208 -157.3908 -39.276 122.1714 6.6396 -117.4173 -47.1723 -162.7041 73.239 -160.3198 20.7763 -40.8352 140.2609 76.7988 -102.1051 -178.5157 1.653 0.4205 -179.4108 178.6885 -0.7271 -0.2071 -179.6227 -0.361 -179.996 179.4697 -0.1653 -0.0653 179.9317 179.3513 -0.6517 0.0847 -179.6972 179.7184 -0.0635 0.1275 179.9093 -179.8694 -0.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00159 0.00199 0.00317 0.00346 0.00568 0.00623 0.00698 0.00854 0.01089 0.01249 0.01657 0.01790 0.01810 0.01907 0.02101 0.02211 0.02339 0.02493 0.02556 0.02703 0.02882 0.02973 0.04059 0.04217 0.04231 0.04290 0.04360 0.04541 0.04617 0.04677 0.04905 0.05088 0.05184 0.05654 0.06028 0.06838 0.07155 0.08168 0.08577 0.08974 0.10139 0.10271 0.10713 0.11238 0.11353 0.11635 0.11944 0.12214 0.12438 0.12729 0.12860 0.13026 0.13958 0.14277 0.14680 0.14702 0.15272 0.15701 0.17123 0.17493 0.18145 0.18570 0.18767 0.18989 0.19240 0.19845 0.20311 0.20778 0.20982 0.21308 0.21866 0.22974 0.24454 0.24875 0.26051 0.27458 0.27948 0.28355 0.29242 0.30227 0.30995 0.31703 0.32160 0.33150 0.33384 0.33714 0.33996 0.34405 0.34637 0.34902 0.34926 0.35113 0.35125 0.35419 0.35460 0.35555 0.36012 0.36291 0.36419 0.36471 0.36668 0.36799 0.37388 0.37810 0.41317 0.41788 0.42374 0.42873 0.43377 0.44283 0.48032 0.48218 0.48364 0.52338 0.53573 0.64959 0.74038 0.80911 0.83702 0.93758 Angle between quadratic step and forces= 80.38 degrees. 1 2 0.00019036 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.74372 2.54816 2.29668 2.74004 2.66624 2.55011 2.29873 2.69513 2.69470 2.84991 2.86769 2.49090 3.33993 2.05682 2.05671 2.05692 2.05740 2.05734 2.05744 2.87468 3.43436 2.05360 2.06071 2.06408 2.66318 2.06649 2.74205 1.92719 2.06245 2.05810 2.86165 1.84036 2.63198 2.62783 2.62016 2.04854 2.62752 2.04884 2.62737 2.04526 2.62172 2.04544 2.04496 2.02944 2.20891 2.04079 2.04066 2.13935 2.09661 2.03207 2.20044 2.05038 1.90139 1.85763 1.93720 1.85789 1.93640 1.96939 2.06860 2.07795 2.10837 2.06078 2.10301 1.91075 1.91075 1.91317 1.90626 1.91161 1.91125 1.90273 1.90376 1.94830 1.90282 1.90187 1.90389 1.94967 1.93648 1.93338 1.92733 1.82376 1.88933 1.88728 1.95709 1.91473 1.88084 1.88670 1.93496 2.25602 1.98616 2.02787 1.87519 1.90152 1.97413 1.86668 1.90345 1.93876 1.87077 1.80933 2.06852 2.13245 2.08206 2.10282 2.08714 2.09322 2.09785 2.09422 2.09107 2.09577 2.09071 2.09670 2.09969 2.08711 2.09639 2.08817 2.09696 2.09805 0.39610 -2.86834 -2.64551 0.37324 0.22967 -3.00198 -0.36914 2.74562 2.89212 -0.27631 -2.73047 0.56935 0.28446 -2.69890 -0.28260 2.88344 0.86484 2.86177 -1.27230 -0.83734 -2.83411 1.30029 1.08695 -3.10705 -1.01028 3.11330 -1.08069 1.01608 -1.04188 1.04731 -3.13910 -3.12041 -1.04436 1.06081 1.04608 3.12212 -1.05589 -1.03704 1.03900 -3.13901 -2.86532 0.09391 0.11421 3.07344 -2.26290 1.03642 -3.12395 -1.05276 1.10532 -0.96514 1.10606 -3.01906 1.13380 -3.07819 -0.92012 1.38409 -0.77988 -2.80790 1.46120 -2.74699 -0.68550 2.13229 0.11588 -2.04932 -0.82331 -2.83972 1.27826 -2.79811 0.36262 -0.71271 2.44801 1.34039 -1.78207 -3.11569 0.02885 0.00734 -3.13131 3.11870 -0.01269 -0.00362 -3.13501 -0.00630 -3.14152 3.13234 -0.00289 -0.00114 3.14040 3.13027 -0.01137 0.00148 -3.13631 3.13668 -0.00111 0.00223 3.14001 -3.13931 -0.00153 -0.00000 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-0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00003 -0.00000 0.00003 0.00002 -0.00002 -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 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 0.00028 0.00022 0.00027 0.00021 0.00028 0.00022 -0.00005 -0.00003 0.00001 0.00003 0.00004 0.00001 -0.00002 -0.00005 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00001 0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -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 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00003 -0.00000 0.00003 0.00002 -0.00002 -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 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 0.00028 0.00022 0.00027 0.00021 0.00028 0.00022 -0.00005 -0.00003 0.00001 0.00003 0.00004 0.00001 -0.00002 -0.00005 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00001 0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 2.74372 2.54816 2.29668 2.74004 2.66625 2.55012 2.29873 2.69514 2.69470 2.84991 2.86769 2.49089 3.33994 2.05682 2.05671 2.05692 2.05740 2.05734 2.05744 2.87468 3.43436 2.05360 2.06071 2.06408 2.66318 2.06649 2.74206 1.92719 2.06245 2.05810 2.86165 1.84036 2.63198 2.62784 2.62017 2.04853 2.62752 2.04884 2.62737 2.04526 2.62172 2.04544 2.04496 2.02944 2.20891 2.04079 2.04066 2.13935 2.09661 2.03207 2.20044 2.05038 1.90139 1.85763 1.93721 1.85789 1.93640 1.96938 2.06859 2.07794 2.10836 2.06077 2.10302 1.91075 1.91075 1.91317 1.90626 1.91161 1.91125 1.90273 1.90376 1.94830 1.90282 1.90186 1.90390 1.94968 1.93649 1.93338 1.92734 1.82375 1.88933 1.88728 1.95709 1.91473 1.88084 1.88670 1.93496 2.25603 1.98616 2.02786 1.87520 1.90152 1.97410 1.86668 1.90344 1.93878 1.87077 1.80936 2.06854 2.13243 2.08206 2.10282 2.08713 2.09323 2.09785 2.09423 2.09106 2.09577 2.09070 2.09670 2.09969 2.08711 2.09639 2.08817 2.09696 2.09805 0.39608 -2.86837 -2.64552 0.37322 0.22971 -3.00194 -0.36915 2.74561 2.89212 -0.27630 -2.73044 0.56941 0.28448 -2.69886 -0.28258 2.88345 0.86485 2.86178 -1.27230 -0.83737 -2.83414 1.30026 1.08695 -3.10706 -1.01028 3.11330 -1.08071 1.01607 -1.04188 1.04730 -3.13911 -3.12039 -1.04435 1.06084 1.04610 3.12214 -1.05586 -1.03703 1.03901 -3.13898 -2.86533 0.09390 0.11417 3.07341 -2.26290 1.03645 -3.12396 -1.05277 1.10531 -0.96513 1.10606 -3.01905 1.13380 -3.07818 -0.92011 1.38408 -0.77991 -2.80792 1.46121 -2.74698 -0.68549 2.13225 0.11583 -2.04938 -0.82337 -2.83978 1.27819 -2.79783 0.36283 -0.71244 2.44822 1.34067 -1.78185 -3.11574 0.02882 0.00735 -3.13128 3.11874 -0.01268 -0.00364 -3.13506 -0.00629 -3.14150 3.13232 -0.00289 -0.00112 3.14041 3.13032 -0.01134 0.00147 -3.13631 3.13666 -0.00113 0.00222 3.14000 -3.13931 -0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001008 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.017256e-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 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 23 32 32 33 33 34 34 35 35 37 37 39 2 6 7 3 9 5 8 5 6 10 14 21 24 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 31 32 30 33 34 35 36 37 38 39 40 39 41 42 1.4519 1.3484 1.2154 1.45 1.4109 1.3495 1.2164 1.4262 1.426 1.5081 1.5175 1.3181 1.7674 1.0884 1.0884 1.0885 1.0887 1.0887 1.0887 1.5212 1.8174 1.0867 1.0905 1.0923 1.4093 1.0935 1.451 1.0198 1.0914 1.0891 1.5143 0.9739 1.3928 1.3906 1.3865 1.084 1.3904 1.0842 1.3903 1.0823 1.3874 1.0824 1.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 19 19 19 24 24 26 18 18 18 20 20 23 9 9 22 21 21 21 29 29 31 19 9 22 22 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 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 22 22 22 22 22 22 23 24 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 24 24 11 12 13 12 13 13 15 16 17 16 17 17 24 26 28 26 28 28 20 23 27 23 27 27 22 25 25 29 31 32 31 32 32 30 18 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 116.2786 126.5612 116.9288 116.9213 122.5758 120.1271 116.4291 126.0758 117.4783 108.9417 106.4346 110.9936 106.449 110.9477 112.8375 118.5218 119.0577 120.8007 118.074 120.4937 109.4782 109.4777 109.6164 109.2207 109.5273 109.5064 109.0183 109.0774 111.6291 109.0237 108.969 109.0851 111.7081 110.9523 110.7746 110.4279 104.4937 108.2508 108.1329 112.1328 109.706 107.764 108.1 110.865 129.2604 113.7988 116.1883 107.4403 108.9493 113.1094 106.953 109.0594 111.0825 107.1871 103.6669 118.5175 122.1803 119.2932 120.4828 119.5842 119.9329 120.1978 119.9901 119.8096 120.0785 119.7887 120.1318 120.3031 119.5826 120.1142 119.6434 120.1468 120.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 7 1 1 9 9 1 1 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 2 24 24 2 21 24 24 24 26 26 26 28 28 28 19 26 28 18 20 27 9 9 9 25 25 25 21 21 29 29 31 31 22 22 34 34 22 22 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 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 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 2 2 2 2 6 6 3 3 3 3 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 21 21 21 21 24 24 19 19 19 19 19 19 19 19 19 24 24 24 23 23 23 22 22 22 22 22 22 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 3 9 3 9 4 4 5 8 5 8 21 24 21 24 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 22 25 22 25 18 18 20 23 27 20 23 27 20 23 27 9 9 9 30 30 30 29 31 32 29 31 32 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 22.6947 -164.3438 -151.5763 21.3852 13.1591 -172.0005 -21.1503 157.3122 165.7064 -15.8311 -156.4447 32.6216 16.2983 -154.6354 -16.1916 165.209 49.5517 163.9675 -72.8976 -47.976 -162.3824 74.5009 62.2776 -178.0208 -57.8845 178.3792 -61.9192 58.217 -59.6952 60.0064 -179.8574 -178.7861 -59.8376 60.7802 59.9359 178.8843 -60.4978 -59.4183 59.5302 -179.852 -164.1705 5.3808 6.544 176.0953 -129.6548 59.3825 -178.9893 -60.3184 63.33 -55.2986 63.3723 -172.9792 64.9619 -176.3673 -52.7188 79.3025 -44.6837 -160.8807 83.7208 -157.3908 -39.276 122.1714 6.6396 -117.4173 -47.1723 -162.7041 73.239 -160.3198 20.7763 -40.8352 140.2609 76.7988 -102.1051 -178.5157 1.653 0.4205 -179.4108 178.6885 -0.7271 -0.2071 -179.6227 -0.361 -179.996 179.4697 -0.1653 -0.0653 179.9317 179.3513 -0.6517 0.0847 -179.6972 179.7184 -0.0635 0.1275 179.9093 -179.8694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.451915 0.000000 2.473220 1.449968 0.000000 2.391536 2.700222 2.386018 0.000000 2.747968 2.380178 1.349463 1.426204 0.000000 1.348429 2.379054 2.751056 1.425972 2.321157 0.000000 1.215353 2.384828 3.587000 3.481142 3.929471 2.186259 0.000000 3.600573 2.378941 1.216436 3.473789 2.194450 3.951423 4.625318 0.000000 2.510907 1.410914 2.479258 4.055339 3.663098 3.678573 2.970261 2.899940 0.000000 3.608441 4.110973 3.609864 1.508105 2.350635 2.350673 4.524471 4.541180 5.503380 0.000000 4.464389 4.707701 3.941544 2.133944 2.606101 3.302068 5.478120 4.676600 6.055759 1.088420 0.000000 3.941451 4.705971 4.462890 2.133896 3.301972 2.603223 4.673458 5.487230 6.061828 1.088364 1.774586 0.000000 3.753949 4.307796 3.763345 2.135734 2.572177 2.575004 4.563138 4.614576 5.716049 1.088477 1.778044 1.777769 0.000000 3.063891 3.164353 3.042912 1.517515 2.426454 2.425598 4.088106 4.022413 4.233093 2.520656 2.759032 2.761443 3.455288 0.000000 3.445586 3.898116 4.012724 2.136578 3.354524 2.670952 4.250035 5.061240 4.926273 2.752355 3.099133 2.545207 3.741721 1.088729 0.000000 4.030913 3.897803 3.421864 2.137308 2.672042 3.354324 5.118828 4.167045 4.916140 2.754120 2.544480 3.104878 3.742084 1.088697 1.772938 0.000000 2.846285 2.658712 2.821551 2.169381 2.717614 2.714512 3.826276 3.740604 3.451565 3.469902 3.757298 3.757796 4.286490 1.088749 1.772377 1.773631 0.000000 4.295121 3.957074 5.236266 6.447473 6.335718 5.628996 3.865955 5.616487 2.818603 7.837978 8.561947 8.174429 7.985506 6.539494 6.928643 7.378601 5.689341 0.000000 4.155065 4.210652 5.519943 6.510570 6.483325 5.448196 3.395035 6.023531 3.445667 7.744980 8.594077 8.023888 7.725190 6.879415 7.186428 7.814298 6.206025 1.521217 0.000000 5.189050 5.192813 6.432030 7.541830 7.440342 6.471320 4.406162 6.823894 4.353584 8.749468 9.602045 9.047151 8.665227 7.954783 8.276545 8.875883 7.275262 2.131049 1.092262 0.000000 3.679895 2.373338 2.836460 4.908645 4.174829 4.750316 4.184700 2.672188 1.318127 6.307752 6.719628 7.004438 6.459275 5.105422 5.934457 5.592818 4.325367 3.252338 4.043923 4.733683 0.000000 5.002887 3.755767 4.215709 6.264864 5.544260 6.122953 5.368732 3.876132 2.502752 7.693190 8.055069 8.368346 7.892203 6.274536 7.073694 6.697627 5.381010 3.297358 4.414504 4.887325 1.451032 0.000000 3.451932 3.515484 4.663714 5.745076 5.578263 4.689314 2.807271 5.150630 3.061469 6.877959 7.728734 7.260543 6.712398 6.386652 6.795132 7.289498 5.859633 2.432204 1.409294 2.029392 3.634293 4.360215 0.000000 3.140369 2.731581 4.045073 4.991692 5.022904 4.362611 3.076389 4.615740 1.767416 6.446432 7.096097 6.753598 6.778684 4.846930 5.233459 5.666020 3.935720 1.817386 2.768059 3.721730 2.688043 3.162158 3.129618 0.000000 3.855606 2.469933 2.392493 4.707464 3.722682 4.738031 4.536421 1.870765 1.965296 5.995056 6.311059 6.809958 6.067231 5.068687 6.002793 5.427764 4.439137 4.189230 4.798599 5.462977 1.019825 2.109899 4.139916 3.595030 0.000000 4.803774 4.178839 5.265437 6.826878 6.489276 6.142443 4.548076 5.407988 2.886856 8.233922 8.883567 8.691495 8.336259 6.970419 7.495393 7.713962 6.100459 1.086718 2.162717 2.443228 2.849829 2.575083 2.739335 2.421259 3.751623 0.000000 4.141920 4.518468 5.913608 6.511929 6.719785 5.334547 3.177622 6.589499 3.957076 7.682212 8.592690 7.812833 7.708496 6.814714 6.955949 7.818245 6.193277 2.152158 1.093540 1.769472 4.792527 5.254668 2.068751 2.985815 5.557707 3.058683 0.000000 5.116409 4.855554 6.161268 7.231576 7.227312 6.410225 4.618546 6.560372 3.712130 8.635600 9.358080 8.890391 8.856879 7.159211 7.451957 8.001069 6.255705 1.090482 2.163336 2.504881 4.133506 3.932955 3.368819 2.341803 5.118850 1.764190 2.451802 0.000000 5.606184 4.246493 4.410154 6.502941 5.682694 6.591167 6.139616 3.868970 3.175152 7.902922 8.122605 8.630810 8.167469 6.389119 7.256223 6.641722 5.501720 4.321790 5.485874 5.976572 2.060568 1.091403 5.391386 3.944567 2.364539 3.633837 6.288866 4.873589 0.000000 2.555775 2.890380 4.105348 4.890598 4.874546 3.762491 1.840601 4.786327 2.766391 5.996620 6.883957 6.325559 5.867000 5.555726 5.907699 6.498527 5.105893 2.778174 1.935371 2.802960 3.628463 4.589529 0.973877 2.897070 4.081286 3.273871 2.188965 3.696424 5.547157 0.000000 5.095582 4.008526 4.727483 6.506681 6.000573 6.268387 5.327721 4.608970 2.641556 7.990157 8.403643 8.551230 8.279877 6.338005 7.017045 6.833996 5.352276 2.764420 4.124335 4.615280 2.077978 1.089099 4.401521 2.635722 2.963544 2.193324 4.850224 3.160294 1.752281 4.616953 0.000000 5.904221 4.757057 5.189970 7.355085 6.538232 7.084819 6.100812 4.727520 3.547177 8.716193 9.126061 9.431101 8.760559 7.567987 8.372253 8.024032 6.737894 3.626855 4.494367 4.644479 2.474571 1.514319 4.404910 4.158098 2.875680 2.610526 5.502574 4.260811 2.136286 4.911469 2.160047 0.000000 7.262144 6.076223 6.421992 8.625819 7.764409 8.429939 7.463163 5.836209 4.844532 9.993353 10.338026 10.727623 10.064986 8.744101 9.564396 9.122384 7.873618 4.668354 5.623910 5.616977 3.729666 2.499383 5.685544 5.296159 4.054504 3.613168 6.627282 5.080627 2.661041 6.252673 2.927892 1.392785 0.000000 5.701655 4.750387 5.244530 7.352645 6.544327 6.900425 5.739331 4.875663 3.708323 8.619048 9.132566 9.328381 8.504296 7.815328 8.585957 8.369281 7.094944 3.562844 3.952078 3.950601 2.864714 2.543606 3.626487 4.403364 3.138053 2.603109 5.031938 4.354641 3.337007 4.282311 3.150315 1.390589 2.401844 0.000000 8.253267 7.143120 7.483926 9.720511 8.818567 9.443388 8.351668 6.864684 5.951334 11.039883 11.418255 11.792099 11.012488 9.960430 10.779930 10.366459 9.126744 5.466009 6.196910 5.960148 4.869668 3.784760 6.240714 6.384276 5.112668 4.381537 7.245224 5.844778 4.014143 6.942923 4.201441 2.412794 1.386532 2.776602 0.000000 7.668849 6.417657 6.707343 8.868821 8.026058 8.792879 7.955664 6.092446 5.174455 10.266476 10.535142 10.992126 10.438545 8.816497 9.639100 9.112067 7.898278 5.138378 6.281375 6.360402 4.059387 2.679375 6.436968 5.537544 4.402527 4.161062 7.215616 5.426843 2.476331 6.917166 2.946670 2.146114 1.084039 3.383719 2.144204 0.000000 6.922602 6.057640 6.502802 8.612726 7.767072 8.109766 6.858064 6.069293 5.071932 9.814979 10.340968 10.537371 9.608317 9.158351 9.924972 9.712462 8.466817 4.562052 4.735639 4.428324 4.245094 3.815236 4.449253 5.669261 4.421509 3.597552 5.825697 5.230218 4.491352 5.241703 4.361658 2.410824 2.771448 1.390424 2.401224 3.855465 0.000000 4.777123 3.960387 4.542716 6.522435 5.784679 5.968388 4.770213 4.350579 3.083260 7.745136 8.328801 8.424648 7.581924 7.103731 7.835365 7.728592 6.459848 3.184037 3.295472 3.456724 2.525096 2.760415 2.689894 3.902787 2.779937 2.467194 4.340249 4.143350 3.664721 3.293045 3.333199 2.148594 3.386947 1.084200 3.860759 4.282233 2.146527 0.000000 8.108883 7.138463 7.521837 9.717752 8.822655 9.304875 8.090591 6.968086 6.049012 10.962279 11.422439 11.708776 10.808818 10.148548 10.945370 10.634915 9.392477 5.424268 5.815933 5.437694 5.080251 4.303479 5.718399 6.546462 5.266092 4.378657 6.894313 5.913858 4.765087 6.512993 4.788042 2.789896 2.405798 2.409290 1.390346 3.387813 1.387352 3.389256 0.000000 9.281199 8.139684 8.440614 10.693982 9.772453 10.464789 9.394616 7.768339 6.928828 12.022403 12.360435 12.784568 12.019735 10.870849 11.699174 11.231057 10.012572 6.383682 7.174486 6.891383 5.822488 4.640197 7.293015 7.296668 6.052061 5.311838 8.202280 6.653191 4.710178 8.001475 4.981112 3.390961 2.141238 3.858888 1.082303 2.465143 3.383926 4.943055 2.148304 0.000000 7.079784 6.379538 6.839296 8.839900 8.025340 8.231820 6.909279 6.481440 5.542178 9.949241 10.534937 10.652787 9.635670 9.530142 10.261279 10.134917 8.918446 4.956832 4.792726 4.370182 4.873109 4.684001 4.362286 6.152804 4.987910 4.128917 5.845604 5.666230 5.424137 5.201031 5.219932 3.388186 3.853832 2.142624 3.384382 4.937842 1.082401 2.463782 2.145505 4.281573 0.000000 9.051331 8.132207 8.500426 10.689404 9.779031 10.241127 8.977955 7.930781 7.077651 11.895155 12.367330 12.647260 11.685688 11.176381 11.969497 11.669596 10.441030 6.319273 6.581073 6.072273 6.134534 5.385554 6.484807 7.547863 6.282086 5.306984 7.643731 6.760319 5.825028 7.328717 5.848263 3.872039 3.386879 3.390545 2.148331 4.281752 2.146297 4.282684 1.082144 2.477124 2.474916 0.000000 0.4745500 0.1421729 0.1266100 1 -1450.23738075 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 electric field. with respect to dipole field. 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= 1.42D+02 5.53D+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= 1.38D+01 4.44D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 3.25D-01 6.44D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 4.40D-03 8.63D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 4.48D-05 7.86D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 4.27D-07 5.02D-05. 114 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 2.40D-09 2.61D-06. 33 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 1.09D-11 1.82D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 5.07D-14 1.98D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 5.13D-15 6.35D-09. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.55D-14 1.02D-08. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 4.33D-15 5.49D-09. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 4.92D-15 6.30D-09. 3 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 3.50D-15 4.26D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 2.32D-15 3.31D-09. 3 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 6.25D-15 3.95D-09. 3 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 6.32D-15 4.53D-09. 3 vectors produced by pass 17 Test12= 6.62D-14 1.00D-09 XBig12= 3.93D-15 3.79D-09. 3 vectors produced by pass 18 Test12= 6.62D-14 1.00D-09 XBig12= 1.94D-15 3.45D-09. 3 vectors produced by pass 19 Test12= 6.62D-14 1.00D-09 XBig12= 1.24D-15 2.57D-09. 3 vectors produced by pass 20 Test12= 6.62D-14 1.00D-09 XBig12= 1.26D-15 2.74D-09. 3 vectors produced by pass 21 Test12= 6.62D-14 1.00D-09 XBig12= 2.68D-15 3.33D-09. 3 vectors produced by pass 22 Test12= 6.62D-14 1.00D-09 XBig12= 3.94D-15 4.21D-09. 3 vectors produced by pass 23 Test12= 6.62D-14 1.00D-09 XBig12= 1.78D-15 3.80D-09. 3 vectors produced by pass 24 Test12= 6.62D-14 1.00D-09 XBig12= 2.23D-15 3.41D-09. 3 vectors produced by pass 25 Test12= 6.62D-14 1.00D-09 XBig12= 1.11D-15 2.08D-09. 2 vectors produced by pass 26 Test12= 6.62D-14 1.00D-09 XBig12= 1.78D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 959 with 129 vectors. Isotropic polarizability for W= 0.000000 311.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT85037.300S 2025-12-25T06:31:09.000 -19.62174 -14.81307 -10.69280 -10.69149 -10.67915 -10.66418 -10.59700 -10.58971 -10.57702 -10.56350 -10.56254 -10.54839 -10.54751 -10.54739 -10.54655 -10.54530 -10.53972 -10.53827 -8.28435 -6.20417 -6.20180 -6.19881 -1.27710 -1.23163 -1.17310 -1.14831 -1.14119 -1.10403 -0.97621 -0.93841 -0.91748 -0.90087 -0.87267 -0.85133 -0.82451 -0.80986 -0.80092 -0.74548 -0.73909 -0.72673 -0.69965 -0.69004 -0.67456 -0.66002 -0.65337 -0.60760 -0.60415 -0.59759 -0.58115 -0.57432 -0.54937 -0.54687 -0.54453 -0.54195 -0.53768 -0.53161 -0.52081 -0.51513 -0.50885 -0.49770 -0.49265 -0.48848 -0.48721 -0.48417 -0.47264 -0.47015 -0.45996 -0.44999 -0.44393 -0.44185 -0.43686 -0.42196 -0.40793 -0.40664 -0.40042 -0.39346 -0.38432 -0.37625 -0.36508 -0.36332 -0.32341 -0.31694 -0.30148 -0.29925 -0.03512 0.01034 0.01412 0.02425 0.05139 0.06026 0.08012 0.08398 0.08852 0.09261 0.09746 0.11030 0.11215 0.11938 0.12218 0.12283 0.12862 0.12945 0.13341 0.13995 0.14352 0.14579 0.15407 0.16133 0.16208 0.16714 0.16889 0.18078 0.18440 0.18857 0.19010 0.19389 0.19568 0.19876 0.20545 0.21129 0.21536 0.21590 0.22740 0.22791 0.23598 0.23945 0.24595 0.24660 0.25102 0.25696 0.25972 0.26201 0.26831 0.27445 0.27800 0.28318 0.28856 0.29403 0.29772 0.30040 0.30754 0.31466 0.31804 0.32458 0.33116 0.33947 0.33992 0.34541 0.35000 0.35324 0.35646 0.36374 0.37061 0.37375 0.37832 0.38526 0.38630 0.38834 0.39342 0.39592 0.40641 0.40739 0.41367 0.41514 0.41778 0.42098 0.42329 0.42951 0.43406 0.43628 0.44308 0.44506 0.45125 0.45367 0.45886 0.46315 0.46817 0.47207 0.47495 0.47585 0.47941 0.48223 0.48381 0.49284 0.49331 0.50041 0.50411 0.50509 0.51411 0.51662 0.52246 0.52773 0.52969 0.53393 0.53771 0.53983 0.54476 0.55130 0.55325 0.56405 0.56531 0.57018 0.57623 0.58600 0.58765 0.59194 0.60827 0.61449 0.62144 0.62963 0.63554 0.64340 0.64461 0.65216 0.65965 0.66667 0.67687 0.67851 0.68352 0.69363 0.69829 0.70442 0.70717 0.71716 0.72291 0.72755 0.73169 0.73520 0.74434 0.75270 0.75482 0.76270 0.76691 0.76818 0.77673 0.78163 0.78655 0.79135 0.79500 0.80340 0.81138 0.81846 0.82509 0.82997 0.83635 0.84367 0.84760 0.85335 0.86223 0.87142 0.88229 0.88341 0.89416 0.89787 0.90216 0.90556 0.91277 0.92179 0.93068 0.93777 0.94699 0.95524 0.96080 0.96636 0.97093 0.97146 0.97942 0.98270 0.99759 1.00911 1.01065 1.02206 1.02455 1.03540 1.04505 1.04628 1.05543 1.05829 1.07403 1.07805 1.09017 1.09189 1.10667 1.10850 1.12235 1.12766 1.13026 1.13538 1.14773 1.15021 1.15895 1.17355 1.17494 1.19144 1.19952 1.20999 1.21720 1.22268 1.23848 1.24057 1.25108 1.26079 1.26608 1.26793 1.28151 1.28319 1.28940 1.29859 1.30100 1.31193 1.32238 1.33537 1.33816 1.34697 1.35582 1.36885 1.37437 1.40478 1.41469 1.42148 1.42900 1.44622 1.45964 1.46618 1.47553 1.47996 1.48181 1.48622 1.49488 1.50458 1.51844 1.51968 1.52559 1.53324 1.53757 1.54325 1.55002 1.55817 1.56523 1.56984 1.57518 1.57968 1.58736 1.58954 1.60317 1.60586 1.61176 1.61700 1.62395 1.62876 1.63516 1.64371 1.64601 1.64672 1.65287 1.66132 1.66621 1.67432 1.67508 1.68554 1.68801 1.69547 1.69995 1.70935 1.71591 1.71973 1.73264 1.73933 1.74019 1.74744 1.74995 1.75399 1.76217 1.76687 1.76830 1.78255 1.78952 1.79425 1.80603 1.81142 1.83339 1.84000 1.84888 1.85406 1.86677 1.87560 1.88397 1.89764 1.90351 1.90751 1.91570 1.92734 1.93493 1.94080 1.94769 1.95578 1.96153 1.96494 1.97329 1.97701 1.98413 1.98719 1.99431 2.00847 2.01425 2.01852 2.02177 2.02946 2.04300 2.05509 2.05976 2.07436 2.07672 2.08684 2.09338 2.09746 2.10523 2.12822 2.13068 2.13498 2.14550 2.15455 2.15721 2.16874 2.17014 2.18048 2.18507 2.18978 2.20304 2.20859 2.22650 2.23342 2.23649 2.24387 2.24902 2.25420 2.25611 2.26822 2.27782 2.29579 2.30193 2.30603 2.30841 2.31796 2.32887 2.33647 2.34940 2.35950 2.36521 2.37947 2.38155 2.39368 2.39669 2.41052 2.42613 2.42880 2.43018 2.43780 2.44922 2.45609 2.46448 2.46726 2.48467 2.49130 2.49695 2.50618 2.50818 2.52523 2.53371 2.53887 2.54166 2.54763 2.55485 2.56304 2.56945 2.57615 2.58548 2.59499 2.60188 2.61731 2.62150 2.62559 2.62683 2.63303 2.64017 2.65250 2.65310 2.67128 2.67211 2.67420 2.68028 2.68770 2.68925 2.70158 2.70702 2.71764 2.72562 2.72745 2.73281 2.73921 2.75011 2.75767 2.75827 2.76275 2.77393 2.78137 2.79278 2.79571 2.79900 2.80339 2.80899 2.81575 2.82276 2.83522 2.84153 2.84839 2.85088 2.85892 2.86593 2.86837 2.87457 2.88124 2.89638 2.89967 2.90491 2.91720 2.92981 2.93211 2.94435 2.95639 2.96002 2.97040 2.97692 2.98033 3.00107 3.00443 3.01593 3.03062 3.04280 3.04824 3.05135 3.05970 3.06801 3.07571 3.08074 3.08749 3.09525 3.10581 3.10884 3.11694 3.12700 3.13360 3.13970 3.14241 3.14595 3.15212 3.16019 3.16987 3.17163 3.17413 3.18274 3.18844 3.19392 3.19842 3.20107 3.21013 3.21327 3.21487 3.22805 3.23168 3.24106 3.24520 3.25329 3.26011 3.26409 3.26761 3.28166 3.28722 3.29564 3.30182 3.30909 3.31684 3.32196 3.32482 3.32979 3.33992 3.34387 3.35071 3.35179 3.35909 3.36072 3.36933 3.37005 3.37705 3.38442 3.39078 3.39504 3.40327 3.40660 3.41128 3.41703 3.42449 3.42871 3.43568 3.43930 3.45413 3.45655 3.46622 3.47132 3.47401 3.47950 3.48946 3.49537 3.51192 3.51408 3.51652 3.53474 3.53778 3.55059 3.56380 3.56678 3.57692 3.58229 3.58795 3.59321 3.59530 3.60698 3.61714 3.62665 3.64277 3.65913 3.67506 3.68869 3.69456 3.70498 3.71714 3.72767 3.74246 3.75363 3.76274 3.78037 3.78638 3.79269 3.80015 3.81273 3.81802 3.84093 3.85789 3.87049 3.88141 3.88589 3.91370 3.91505 3.93642 3.93814 3.94680 3.95791 3.96801 3.98293 3.99451 4.00761 4.02678 4.03187 4.04006 4.05532 4.06713 4.07467 4.07689 4.09841 4.11154 4.11938 4.12672 4.14103 4.14728 4.15636 4.17316 4.18295 4.19752 4.20410 4.21385 4.21985 4.24992 4.25944 4.27140 4.29114 4.30111 4.31515 4.32168 4.33849 4.35729 4.36783 4.38610 4.39386 4.39857 4.41948 4.43420 4.45634 4.47242 4.48322 4.49812 4.50476 4.53210 4.54092 4.58052 4.60975 4.61503 4.63660 4.64631 4.65462 4.66630 4.68253 4.68931 4.73861 4.75393 4.79975 4.81043 4.82719 4.83758 4.85072 4.85876 4.86643 4.89028 4.91568 4.93767 4.99210 5.01208 5.05136 5.09997 5.14851 5.16628 5.19498 5.19870 5.20508 5.22586 5.24430 5.26600 5.27160 5.28726 5.30852 5.31274 5.32668 5.34054 5.37448 5.38047 5.39827 5.43326 5.44700 5.47594 5.49513 5.50220 5.56987 5.57962 5.60749 5.62315 5.66682 5.69785 5.71224 5.74701 5.80016 5.85397 5.86976 5.89328 5.90340 5.94072 5.95674 5.96868 6.03055 6.07981 6.19472 6.20477 6.22119 6.24839 6.31974 6.34954 6.37723 6.39244 6.48619 6.50458 6.59835 6.61260 6.64383 6.69838 6.71594 6.76571 6.77146 6.79993 6.80445 6.81883 6.85021 6.88609 6.95954 6.97129 7.00467 7.06462 7.07651 7.08753 7.17642 7.21864 7.26414 7.31254 7.39317 7.46737 9.13788 9.34155 9.56735 19.99161 22.15797 22.49055 22.50646 22.55210 22.60117 22.67010 22.72309 22.79225 22.79571 22.87674 22.91593 22.92903 23.09778 23.33275 23.38515 23.68203 32.77559 44.03216 44.07348 44.16037 44.54480 44.58029 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 N C O S H H H H H H H C C C C H C H C H H H 0.419777 -0.331312 0.413099 0.219553 -0.251441 -0.248622 -0.444391 -0.440561 0.072237 -0.402470 0.164120 0.163938 0.162079 -0.435832 0.174542 0.174787 0.179483 -0.253511 -0.125423 0.151092 -0.227789 -0.338867 -0.509917 0.002723 0.315563 0.165353 0.165235 0.192948 0.201068 0.363563 0.224455 0.156737 -0.233555 -0.221765 -0.152329 0.167031 -0.164673 0.212590 -0.179056 0.166376 0.166907 0.166260 -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 23 24 32 33 34 35 37 39 C C C C O O O O C C C C C N C O S C C C C C C 0.419777 -0.331312 0.413099 0.219553 -0.251441 -0.248622 -0.444391 -0.440561 0.072237 0.087666 0.092980 0.104790 0.190904 0.087774 0.086655 -0.146354 0.002723 0.156737 -0.066524 -0.009175 0.014047 0.002234 -0.012795 0.00000 291.919 -5.460 297.781 39.027 -46.831 344.173 273.373 0.476 279.455 17.006 -30.720 296.387 -5.9852 -4.4491 -0.0017 -0.0013 -0.0011 3.9995 26.1219 31.9831 41.5368 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 26.0785 31.9518 41.5064 55.8601 68.1927 93.4622 101.3736 109.7008 146.6315 163.2940 178.6743 202.4800 205.5729 207.2656 226.9033 236.3726 252.0914 263.9951 284.6322 292.4093 304.9280 344.0361 356.4363 387.2036 417.5155 450.2264 466.0586 480.3202 483.8904 523.3822 530.6843 554.2201 584.0370 614.3616 631.5544 649.5763 658.0904 669.8986 685.4937 690.6619 724.0092 748.7576 759.6599 786.8000 821.9256 834.4667 846.3759 877.4491 885.9822 924.6859 940.6455 954.4500 955.0430 970.7684 1005.0168 1016.9061 1021.1431 1023.0082 1034.3153 1037.9743 1051.9135 1063.6514 1085.8395 1114.1395 1119.5508 1128.6602 1173.5849 1204.1971 1207.4211 1213.1044 1228.6261 1240.2186 1248.0211 1252.1235 1291.6738 1307.7981 1322.5153 1327.1785 1331.6859 1353.0372 1375.8033 1410.8610 1412.1773 1421.7082 1429.0947 1436.5581 1448.2710 1458.2494 1470.4715 1473.2959 1488.2636 1495.4721 1495.9183 1496.7443 1499.0845 1543.5239 1630.0289 1658.5281 1676.9623 1716.5123 1765.5962 3057.6157 3086.2252 3086.3009 3090.3109 3106.1815 3111.9129 3142.3728 3170.4609 3171.5303 3176.1503 3178.8489 3185.7250 3194.8535 3198.5167 3210.3148 3218.7481 3229.7404 3430.5430 3623.9250 4.9631 5.4531 4.7226 4.9902 5.3048 5.1728 3.9630 5.3758 6.2957 4.8986 6.1439 4.9239 1.3176 2.6916 5.1592 3.3327 1.6163 2.5771 2.5620 3.4982 3.0765 6.7536 2.7979 3.5976 2.9033 7.3424 2.8600 2.5587 3.5982 8.7088 5.4812 3.9808 5.9416 3.8398 6.2722 1.8972 3.8075 4.8641 1.9844 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