Gaussian 16 GINC-C313-121 MDIXON21 Title Card Required ES64L-G16RevC.01 8-May-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;28;29;30;31;33;35;40;5;6;7;8;39;22;11;12;13;15;16;17;20;23;24;25;26;27;32;34;36;37;38;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0S0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6367,.6495,-1.3209;.7026,.159,-1.0842;1.6862,.1971,-2.1321;-.1632,.3361,-3.6443;1.2162,.5439,-3.3622;-.9595,.9094,-2.61;-1.451,.938,-.4693;2.8721,-.0315,-2.029;1.0332,-.3255,.205;-.4679,1.1141,-4.9;.1329,.7292,-5.7218;-1.5227,1.0089,-5.1468;-.2359,2.1657,-4.7424;-.4627,-1.1463,-3.7809;-1.5162,-1.2784,-4.021;.1406,-1.5619,-4.5855;-.2413,-1.6809,-2.8585;2.4596,2.3219,.3719;3.1193,.9761,.6509;3.6586,1.0361,1.5941;.1286,-1.241,2.2313;1.1281,2.7676,1.5236;3.2257,3.0861,.4961;3.8234,.7483,-.1466;2.0886,2.4001,-.6458;.449,-.3047,2.6974;.8398,-2.0319,2.4759;-1.2528,-1.6179,2.6778;-2.3483,-.8704,2.2523;-1.4407,-2.6867,3.5447;-3.6215,-1.1941,2.6965;-2.194,-.0504,1.561;-2.7161,-3.0038,3.9972;-.5894,-3.2738,3.8695;-3.8072,-2.2586,3.5731;-4.4717,-.6149,2.3613;-2.8559,-3.8365,4.6735;-4.8016,-2.5074,3.9203;.1012,-1.0435,.8038;2.1802,-.1333,.8248;2.3568,-.7095,1.6345;.1265,2.1231,.9034; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-179819.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 21 21 22 28 28 29 29 30 30 31 31 33 33 35 40 2 6 7 3 9 5 8 5 6 10 14 39 40 11 12 13 15 16 17 19 22 23 25 20 24 40 26 27 28 39 42 29 30 31 32 33 34 35 36 35 37 38 41 1.4458 1.3541 1.213 1.4377 1.4164 1.3617 1.2121 1.4232 1.4257 1.5083 1.5184 1.3201 1.3179 1.0883 1.0884 1.0884 1.0885 1.0882 1.0889 1.5246 1.816 1.0892 1.086 1.0882 1.0879 1.4639 1.0939 1.0913 1.4999 1.4414 1.3429 1.3929 1.3889 1.3868 1.0836 1.3899 1.0839 1.3914 1.082 1.3877 1.0818 1.0823 1.0093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 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 27 27 28 18 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 9 19 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 21 21 21 22 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 40 40 40 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 39 40 40 11 12 13 12 13 13 15 16 17 16 17 17 22 23 25 23 25 25 20 24 40 24 40 40 27 28 39 28 39 39 42 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 21 19 41 41 116.2175 125.9891 117.5575 120.3635 118.7642 120.8527 115.4022 127.036 117.5576 109.8042 106.5865 110.5833 106.483 110.3437 112.8836 118.4537 118.7077 115.7338 125.5455 118.7126 109.5517 109.5527 109.5603 109.2429 109.4745 109.4447 109.2234 109.2697 111.2842 109.0938 108.9104 109.0278 114.7022 107.1 112.5086 105.7376 109.0381 107.2549 108.9278 109.318 114.4009 109.0401 104.8719 110.0962 109.5035 110.9815 108.075 110.5695 109.4894 108.1661 97.825 119.9059 120.25 119.8187 119.9315 119.277 120.7826 120.1912 119.8378 119.971 120.1933 119.8149 119.9917 119.9641 119.8515 120.1827 119.8975 120.0392 120.0629 120.6874 127.803 116.5102 114.5638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 2 2 39 39 22 22 22 23 23 23 25 25 25 19 23 25 18 18 20 20 24 24 26 26 27 27 39 39 26 27 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 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 19 19 19 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 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 39 39 40 40 40 40 19 19 19 19 19 19 19 19 19 22 22 22 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 39 40 39 40 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 21 21 19 41 19 41 20 24 40 20 24 40 20 24 40 42 42 42 9 41 9 41 9 41 29 30 29 30 29 30 9 9 9 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 11.2674 -170.3284 -162.9886 15.4157 18.2444 -166.9966 -8.5056 170.7214 173.1238 -7.6492 40.0914 -140.9633 -141.5124 37.4328 -23.7623 156.9337 50.9111 165.867 -71.0901 -47.7791 -162.8008 74.3647 61.6202 -178.5603 -58.4881 178.801 -61.3795 58.6928 -59.9732 59.8463 179.9186 -178.5744 -59.3063 61.148 59.7419 179.01 -60.5358 -59.2676 60.0004 -179.5453 -160.7126 20.2659 26.7577 -166.1062 -154.3256 12.8105 -67.0194 173.9246 49.9495 49.9731 -69.0829 166.942 167.5809 48.5249 -75.4502 -85.3275 156.9048 41.865 35.3033 -132.0434 154.5786 -12.7681 -88.2549 104.3984 69.9628 -108.2027 -168.3128 13.5217 -48.433 133.4015 38.7605 -80.4517 158.9925 -178.0818 2.9954 0.0916 -178.8311 177.5888 -2.3423 -0.5783 179.4906 0.4052 -179.7251 179.3115 -0.8189 0.568 -179.9086 -179.5009 0.0225 -0.4162 179.8408 179.7144 -0.0286 -0.0704 179.6726 -179.5922 0.1508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00219 0.00304 0.00329 0.00577 0.00650 0.00795 0.00871 0.01013 0.01106 0.01189 0.01593 0.01687 0.01785 0.01805 0.02091 0.02178 0.02492 0.02580 0.02769 0.02926 0.02977 0.03033 0.04159 0.04194 0.04279 0.04322 0.04365 0.04370 0.04544 0.04652 0.04937 0.05418 0.05851 0.06376 0.06808 0.07117 0.07888 0.08140 0.08519 0.09232 0.10062 0.10401 0.10695 0.11278 0.11729 0.11919 0.11965 0.12222 0.12438 0.12730 0.12831 0.12944 0.14018 0.14139 0.14473 0.14574 0.15103 0.16459 0.18094 0.18427 0.18530 0.19021 0.19151 0.19363 0.19767 0.20221 0.20656 0.21253 0.21640 0.22845 0.23235 0.25170 0.25578 0.26146 0.27000 0.27436 0.27876 0.29075 0.29501 0.30430 0.31294 0.32184 0.33066 0.33348 0.33588 0.34088 0.34499 0.34657 0.34882 0.34933 0.35064 0.35092 0.35312 0.35382 0.35481 0.35591 0.35895 0.36039 0.36148 0.36445 0.36536 0.36683 0.37692 0.37958 0.39769 0.41181 0.42516 0.43020 0.46100 0.48200 0.48295 0.49794 0.50573 0.52383 0.54514 0.65949 0.74662 0.82701 0.85614 -4.50371449e-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 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 2.73190 2.55890 2.29274 2.71634 2.67715 2.57313 2.29082 2.68922 2.69399 2.85048 2.86935 2.49447 2.48992 2.05689 2.05694 2.05720 2.05752 2.05759 2.05893 2.88086 3.43087 2.05799 2.05211 2.05639 2.05612 2.76637 2.06734 2.06251 2.83494 2.72261 2.53722 2.63196 2.62515 2.62108 2.04805 2.62623 2.04757 2.62837 2.04545 2.62229 2.04503 2.04526 1.90729 2.02833 2.19902 2.05177 2.10144 2.07226 2.10913 2.01393 2.21713 2.05207 1.91637 1.86041 1.92958 1.85903 1.92591 1.97003 2.06703 2.07187 2.02005 2.19119 2.07182 1.91154 1.91188 1.91258 1.90615 1.91101 1.91063 1.90658 1.90688 1.94186 1.90415 1.90096 1.90307 2.00257 1.86924 1.96333 1.84581 1.90277 1.87158 1.90195 1.90748 1.99675 1.90286 1.83076 1.92102 1.91037 1.93777 1.88635 1.92853 1.91190 1.88821 1.70669 2.09468 2.09651 2.09151 2.09250 2.08233 2.10825 2.09741 2.09155 2.09423 2.09847 2.09063 2.09408 2.09412 2.09134 2.09769 2.09230 2.09540 2.09548 2.10656 2.23138 2.03380 1.99929 0.19234 -2.97757 -2.84955 0.26371 0.31969 -2.91286 -0.14251 2.98604 3.02801 -0.12662 0.70285 -2.45583 -2.46720 0.65731 -0.41932 2.73401 0.89027 2.89730 -1.23876 -0.83378 -2.84169 1.29744 1.07792 -3.11505 -1.01869 3.12336 -1.06961 1.02674 -1.04370 1.04651 -3.14032 -3.12174 -1.03998 1.06215 1.03802 3.11979 -1.06127 -1.03971 1.04205 -3.13901 -2.80664 0.35080 0.45678 -2.90432 -2.70236 0.21973 -1.17121 3.03415 0.87138 0.87148 -1.20634 2.91407 2.92349 0.84567 -1.31710 -1.48280 2.74437 0.73695 0.62344 -2.30230 2.70648 -0.21926 -1.53208 1.82537 1.26121 -1.84688 -2.89887 0.27622 -0.80596 2.36914 0.69053 -1.38971 2.79015 -3.10723 0.04994 0.00096 -3.12506 3.09900 -0.04413 -0.00915 3.13091 0.00689 -3.13682 3.13267 -0.01103 0.00950 -3.14062 -3.13055 0.00251 -0.00655 3.13925 3.13716 -0.00023 -0.00165 3.13574 -3.13468 0.00271 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.73190 2.55890 2.29274 2.71634 2.67714 2.57313 2.29082 2.68922 2.69399 2.85048 2.86935 2.49447 2.48992 2.05689 2.05694 2.05720 2.05752 2.05759 2.05893 2.88086 3.43087 2.05799 2.05211 2.05639 2.05612 2.76637 2.06734 2.06251 2.83494 2.72261 2.53722 2.63196 2.62515 2.62108 2.04805 2.62623 2.04757 2.62837 2.04545 2.62229 2.04503 2.04526 1.90729 2.02833 2.19902 2.05177 2.10144 2.07226 2.10913 2.01393 2.21713 2.05207 1.91637 1.86041 1.92958 1.85903 1.92591 1.97003 2.06703 2.07187 2.02005 2.19119 2.07182 1.91154 1.91188 1.91258 1.90615 1.91101 1.91063 1.90658 1.90688 1.94186 1.90415 1.90096 1.90307 2.00257 1.86924 1.96333 1.84581 1.90277 1.87158 1.90195 1.90748 1.99675 1.90286 1.83076 1.92102 1.91037 1.93777 1.88635 1.92853 1.91190 1.88821 1.70669 2.09468 2.09651 2.09151 2.09250 2.08233 2.10825 2.09741 2.09155 2.09423 2.09847 2.09063 2.09408 2.09412 2.09134 2.09769 2.09230 2.09540 2.09548 2.10656 2.23138 2.03380 1.99929 0.19234 -2.97758 -2.84956 0.26371 0.31969 -2.91286 -0.14251 2.98604 3.02801 -0.12662 0.70284 -2.45583 -2.46720 0.65730 -0.41933 2.73401 0.89027 2.89730 -1.23876 -0.83378 -2.84169 1.29744 1.07792 -3.11505 -1.01869 3.12336 -1.06961 1.02674 -1.04370 1.04651 -3.14032 -3.12174 -1.03998 1.06215 1.03802 3.11979 -1.06127 -1.03971 1.04205 -3.13901 -2.80664 0.35081 0.45679 -2.90431 -2.70235 0.21973 -1.17121 3.03415 0.87138 0.87148 -1.20634 2.91407 2.92349 0.84567 -1.31710 -1.48281 2.74437 0.73694 0.62343 -2.30230 2.70648 -0.21925 -1.53208 1.82537 1.26117 -1.84692 -2.89891 0.27619 -0.80600 2.36910 0.69052 -1.38973 2.79014 -3.10723 0.04994 0.00095 -3.12506 3.09900 -0.04413 -0.00914 3.13091 0.00689 -3.13682 3.13267 -0.01103 0.00950 -3.14062 -3.13055 0.00251 -0.00655 3.13925 3.13716 -0.00023 -0.00165 3.13574 -3.13469 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000138 0.000029 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.044370e-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 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 21 21 22 28 28 29 29 30 30 31 31 33 33 35 40 2 6 7 3 9 5 8 5 6 10 14 39 40 11 12 13 15 16 17 19 22 23 25 20 24 40 26 27 28 39 42 29 30 31 32 33 34 35 36 35 37 38 41 1.4457 1.3541 1.2133 1.4374 1.4167 1.3616 1.2123 1.4231 1.4256 1.5084 1.5184 1.32 1.3176 1.0885 1.0885 1.0886 1.0888 1.0888 1.0895 1.5245 1.8155 1.089 1.0859 1.0882 1.0881 1.4639 1.094 1.0914 1.5002 1.4407 1.3426 1.3928 1.3892 1.387 1.0838 1.3897 1.0835 1.3909 1.0824 1.3877 1.0822 1.0823 1.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 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 27 27 28 18 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 9 19 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 21 21 21 22 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 40 40 40 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 39 40 40 11 12 13 12 13 13 15 16 17 16 17 17 22 23 25 23 25 25 20 24 40 24 40 40 27 28 39 28 39 39 42 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 21 19 41 41 116.2145 125.9943 117.558 120.4037 118.7319 120.8441 115.3894 127.0319 117.5747 109.8002 106.5934 110.557 106.5144 110.3466 112.8746 118.4323 118.7093 115.7405 125.546 118.7065 109.5229 109.5427 109.5827 109.2142 109.493 109.4713 109.2388 109.256 111.2603 109.0998 108.9168 109.0381 114.739 107.0996 112.4903 105.7569 109.0208 107.2338 108.9738 109.2908 114.4053 109.0261 104.8951 110.0664 109.4563 111.0261 108.0797 110.4965 109.5436 108.1863 97.7861 120.0166 120.1209 119.8347 119.8913 119.3088 120.7938 120.1729 119.8368 119.9903 120.2337 119.7845 119.9817 119.9842 119.825 120.1889 119.8799 120.0576 120.062 120.6968 127.8485 116.528 114.5511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 2 2 39 39 22 22 22 23 23 23 25 25 25 19 23 25 18 18 20 20 24 24 26 26 27 27 39 39 26 27 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 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 19 19 19 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 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 39 39 40 40 40 40 19 19 19 19 19 19 19 19 19 22 22 22 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 39 40 39 40 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 21 21 19 41 19 41 20 24 40 20 24 40 20 24 40 42 42 42 9 41 9 41 9 41 29 30 29 30 29 30 9 9 9 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 11.0204 -170.6025 -163.2675 15.1097 18.3168 -166.8947 -8.1652 171.0877 173.4922 -7.2548 40.2703 -140.7086 -141.36 37.6612 -24.0255 156.6473 51.0088 166.0032 -70.976 -47.7722 -162.8169 74.338 61.7602 -178.4793 -58.3668 178.9551 -61.2844 58.8281 -59.7999 59.9607 -179.9269 -178.8626 -59.5862 60.8567 59.4743 178.7507 -60.8063 -59.5712 59.7052 -179.8518 -160.8085 20.0996 26.1713 -166.4051 -154.8339 12.5896 -67.1056 173.8443 49.9266 49.9321 -69.1181 166.9642 167.5036 48.4534 -75.4643 -84.9583 157.2409 42.2239 35.7203 -131.9122 155.0701 -12.5624 -87.7816 104.5859 72.2618 -105.8185 -166.0933 15.8264 -46.1782 135.7415 39.5643 -79.6247 159.864 -178.031 2.8612 0.0548 -179.0529 177.5598 -2.5283 -0.524 179.3879 0.3945 -179.7264 179.4888 -0.6322 0.5442 -179.9443 -179.3675 0.144 -0.375 179.8656 179.7461 -0.0132 -0.0945 179.6648 -179.6042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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4.077418 2.515905 3.036162 4.496581 4.388739 4.166394 5.719058 5.374809 3.324107 6.650998 6.196210 6.507110 5.619232 7.672594 7.449916 3.173904 3.045822 3.670319 0.000000 0.3421731 0.1617955 0.1332317 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= 1.66D-01 1.42D-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= 4.81D-02 4.76D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 1.51D-03 5.07D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 1.95D-05 3.16D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 2.05D-07 2.64D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 1.45D-09 2.45D-06. 109 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 7.68D-12 1.64D-07. 31 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 3.24D-14 1.05D-08. 8 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 1.26D-15 2.89D-09. 8 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 2.15D-14 2.52D-08. 6 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.16D-14 1.27D-08. 4 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 6.33D-15 7.77D-09. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 4.50D-15 6.39D-09. 3 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 2.57D-15 5.83D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 2.60D-15 4.09D-09. 3 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 3.27D-15 5.71D-09. 2 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 1.98D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 918 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 6 6 6 6 1 6 1 6 1 1 1 8 7 1 1 0.000103080 -0.000002286 -0.000152879 0.000063096 0.000023920 -0.000081588 -0.000141796 0.000083154 -0.000027664 -0.000034097 -0.000004048 0.000070430 -0.000120439 0.000012850 0.000144816 0.000072979 -0.000030468 -0.000052157 -0.000158995 0.000061021 0.000147124 0.000164832 -0.000105196 0.000028828 0.000023729 0.000008319 -0.000033594 -0.000027090 -0.000002434 -0.000016317 0.000011367 -0.000082757 -0.000054779 -0.000019969 -0.000034641 -0.000021097 0.000056718 0.000158109 0.000018031 -0.000082221 0.000350957 -0.000017510 -0.000206110 -0.000021379 -0.000027456 0.000212617 -0.000113311 -0.000332031 0.000119207 -0.000163726 0.000371917 0.000035916 0.000026558 0.000098454 -0.000054989 0.000027425 0.000060210 0.000077379 -0.000010931 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14 18 19 21 22 28 29 30 31 33 35 39 40 C C C C O O O O C C C C C C S C C C C C C O N 0.405170 -0.418180 0.361463 0.215123 -0.262893 -0.255484 -0.422038 -0.411773 0.349113 0.084059 0.079310 0.124804 0.167089 0.141506 -0.050681 0.111345 -0.015099 -0.042160 -0.008142 0.003543 -0.001898 -0.217264 0.063088 -0.00000 -19.61309 -14.81877 -10.69842 -10.68279 -10.68127 -10.67340 -10.61916 -10.59339 -10.57829 -10.56012 -10.55201 -10.54960 -10.54719 -10.54661 -10.54587 -10.54453 -10.53673 -10.53568 -8.26144 -6.18108 -6.17918 -6.17619 -1.26690 -1.25460 -1.22016 -1.16054 -1.13250 -1.09086 -0.97672 -0.93054 -0.91127 -0.90161 -0.87781 -0.85106 -0.82353 -0.81054 -0.80409 -0.74879 -0.73322 -0.73036 -0.70272 -0.70010 -0.68277 -0.66697 -0.64656 -0.62587 -0.60148 -0.59766 -0.59244 -0.57381 -0.56534 -0.55877 -0.54406 -0.53782 -0.53486 -0.53304 -0.51971 -0.51394 -0.50554 -0.50032 -0.49125 -0.48315 -0.47592 -0.47299 -0.46889 -0.46650 -0.46153 -0.45502 -0.44384 -0.44115 -0.43943 -0.43148 -0.41040 -0.40710 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0.54900 0.55403 0.56149 0.56726 0.56843 0.57595 0.58031 0.58256 0.59254 0.60350 0.61117 0.61621 0.62414 0.62902 0.63420 0.63493 0.64050 0.64830 0.65359 0.66300 0.67240 0.68217 0.68898 0.69608 0.70597 0.70803 0.71631 0.72036 0.72527 0.73247 0.73553 0.73863 0.74932 0.75923 0.76065 0.76912 0.77380 0.78483 0.79123 0.79544 0.79931 0.80614 0.81048 0.81448 0.82540 0.83054 0.83240 0.83817 0.85112 0.86182 0.86727 0.87130 0.87931 0.88997 0.89195 0.89369 0.90029 0.90333 0.90526 0.91396 0.92415 0.92620 0.93907 0.94561 0.95012 0.95183 0.95947 0.96285 0.97399 0.97909 0.98125 1.00583 1.00664 1.02109 1.02770 1.03235 1.03614 1.04365 1.05531 1.05881 1.07051 1.07935 1.08369 1.08806 1.09317 1.10194 1.10464 1.11801 1.12876 1.13181 1.13949 1.14883 1.16057 1.16544 1.17926 1.18510 1.18962 1.20110 1.21245 1.22666 1.23487 1.24196 1.25052 1.25487 1.26371 1.27148 1.27357 1.27797 1.28509 1.28793 1.29892 1.30959 1.31372 1.32238 1.33200 1.34352 1.35275 1.36527 1.37889 1.38857 1.39936 1.40708 1.42199 1.43608 1.45497 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4.49240 4.49562 4.52344 4.55024 4.55560 4.57976 4.58390 4.62270 4.62679 4.63341 4.65259 4.65750 4.67047 4.69769 4.72051 4.75959 4.76923 4.79675 4.81781 4.83186 4.84098 4.84400 4.86568 4.88134 4.90364 4.92505 4.96202 4.98322 5.03313 5.04416 5.06562 5.15703 5.16193 5.17854 5.20669 5.21524 5.22764 5.24200 5.26504 5.27693 5.29586 5.30933 5.31668 5.32029 5.35472 5.38384 5.39432 5.40967 5.43629 5.45108 5.47644 5.51760 5.56759 5.58079 5.59762 5.61413 5.63662 5.64949 5.71498 5.82751 5.85514 5.86545 5.86842 5.90350 5.95308 5.96675 5.97806 6.02737 6.05011 6.08476 6.20480 6.24750 6.26821 6.28778 6.32758 6.36675 6.39912 6.42768 6.45260 6.54572 6.57284 6.59651 6.65145 6.69292 6.73591 6.76671 6.77411 6.79302 6.82576 6.84794 6.86596 6.89362 6.90595 6.98770 7.01940 7.08555 7.11617 7.12734 7.22504 7.23454 7.29839 7.31123 7.39886 7.40311 7.47884 8.99517 9.10316 9.40025 19.42733 22.07456 22.46495 22.49352 22.56357 22.62759 22.63005 22.71866 22.72490 22.82511 22.84369 22.92428 22.99700 23.32251 23.35920 23.40839 23.76445 32.69648 44.15141 44.21229 44.48697 44.57686 44.59505 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 C C C C H C H C H H H O N H H 0.407427 -0.418527 0.360548 0.214922 -0.262960 -0.255444 -0.424315 -0.412106 0.350513 -0.398065 0.161670 0.161167 0.159435 -0.442189 0.173098 0.172588 0.175763 -0.252935 -0.217129 0.188825 -0.227603 -0.228834 0.190726 0.195145 0.186940 0.199531 0.174386 0.107296 -0.210369 -0.211444 -0.174157 0.197801 -0.162379 0.166725 -0.169145 0.166255 0.166371 0.166210 -0.218059 -0.228521 0.292907 0.177930 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 313.079 -4.444 244.298 -9.589 -28.031 272.556 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7320 -3.7942 3.9797 6.1399 -138.6265 -142.3516 -126.2487 6.9673 16.3595 -9.9216 -2.8842 -6.6093 9.4936 6.9673 16.3595 -9.9216 -1.8906 -17.4828 -72.1162 20.0403 9.3781 75.7847 -34.9730 -49.4102 7.5184 4.9921 -3053.2381 -2368.9235 -5487.5531 -609.2983 782.3593 -742.5576 580.6328 866.9284 548.0121 -865.8155 -1511.7052 -1215.2832 179.1457 190.6106 -193.8377 0 -1450.2282526 5.781E-9 1.752E-6 -2.1443574,-4.9138789,7.0582363,5.1800145,12.1628776,-7.3764336 C01 [X(C16H19N1O5S1)] 1.074862 -1.4927565 1.5657352 -0.000000611 0.000000964 0.000001328 -0.000000345 0.000000986 0.000000204 -0.000000263 0.000001999 0.000000006 -0.000001059 0.000003005 0.000000315 -0.000001043 0.000003155 0.000000188 -0.000000973 0.000002058 0.000001010 -0.000000231 -0.000000051 0.000001211 -0.000000735 0.000002344 -0.000000652 -0.000000005 0.000000035 -0.000000464 -0.000001543 0.000004031 0.000001249 -0.000001671 0.000004841 0.000000757 -0.000001583 0.000004015 0.000001432 -0.000001717 0.000003930 0.000002054 -0.000000797 0.000003004 -0.000000670 -0.000000791 0.000003070 -0.000000496 -0.000000930 0.000003904 -0.000001139 -0.000000442 0.000002367 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AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;21;28;29;30;31;33;35;40;5;6;7;8;39;22;11;12;13;15;16;17;20;23;24;25;26;27;32;34;36;37;38;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0S0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6348,.6625,-1.319;.7005,.1615,-1.0828;1.6838,.189,-2.1309;-.1637,.3489,-3.6428;1.2173,.5441,-3.3599;-.9551,.9274,-2.6077;-1.4478,.955,-.4671;2.8667,-.0555,-2.0288;1.0278,-.3226,.2078;-.461,1.1311,-4.8978;.1351,.7398,-5.7201;-1.517,1.0366,-5.1442;-.2177,2.1804,-4.74;-.4756,-1.1306,-3.7816;-1.5313,-1.254,-4.0174;.1214,-1.5491,-4.5903;-.254,-1.6691,-2.8608;2.4795,2.3149,.3613;3.1254,.9637,.6457;3.669,1.0224,1.5865;.1186,-1.231,2.2346;1.1558,2.7817,1.5129;3.2541,3.0713,.4789;3.824,.7239,-.1533;2.1069,2.3914,-.6559;.4313,-.2921,2.7009;.8354,-2.0161,2.4815;-1.2603,-1.6199,2.6796;-2.3672,-.9128,2.2164;-1.4335,-2.6594,3.5846;-3.6374,-1.2483,2.6612;-2.2239,-.1135,1.4986;-2.7062,-2.9875,4.0364;-.5734,-3.216,3.9374;-3.809,-2.2832,3.5745;-4.4969,-.7005,2.2967;-2.8345,-3.7978,4.7422;-4.8012,-2.5412,3.9214;.0918,-1.0343,.8076;2.175,-.1347,.8282;2.3466,-.707,1.6416;.1482,2.1377,.9026; Gaussian 16 GINC-C313-121 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;28;29;30;31;33;35;40;5;6;7;8;39;22;11;12;13;15;16;17;20;23;24;25;26;27;32;34;36;37;38;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0C0S0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0O0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6348,.6625,-1.319;.7005,.1615,-1.0828;1.6838,.189,-2.1309;-.1637,.3489,-3.6428;1.2173,.5441,-3.3599;-.9551,.9274,-2.6077;-1.4478,.955,-.4671;2.8667,-.0555,-2.0288;1.0278,-.3226,.2078;-.461,1.1311,-4.8978;.1351,.7398,-5.7201;-1.517,1.0366,-5.1442;-.2177,2.1804,-4.74;-.4756,-1.1306,-3.7816;-1.5313,-1.254,-4.0174;.1214,-1.5491,-4.5903;-.254,-1.6691,-2.8608;2.4795,2.3149,.3613;3.1254,.9637,.6457;3.669,1.0224,1.5865;.1186,-1.231,2.2346;1.1558,2.7817,1.5129;3.2541,3.0713,.4789;3.824,.7239,-.1533;2.1069,2.3914,-.6559;.4313,-.2921,2.7009;.8354,-2.0161,2.4815;-1.2603,-1.6199,2.6796;-2.3672,-.9128,2.2164;-1.4335,-2.6594,3.5846;-3.6374,-1.2483,2.6612;-2.2239,-.1135,1.4986;-2.7062,-2.9875,4.0364;-.5734,-3.216,3.9374;-3.809,-2.2832,3.5745;-4.4969,-.7005,2.2967;-2.8345,-3.7978,4.7422;-4.8012,-2.5412,3.9214;.0918,-1.0343,.8076;2.175,-.1347,.8282;2.3466,-.707,1.6416;.1482,2.1377,.9026; 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 21 21 22 28 28 29 29 30 30 31 31 33 33 35 40 2 6 7 3 9 5 8 5 6 10 14 39 40 11 12 13 15 16 17 19 22 23 25 20 24 40 26 27 28 39 42 29 30 31 32 33 34 35 36 35 37 38 41 1.4457 1.3541 1.2133 1.4374 1.4167 1.3616 1.2123 1.4231 1.4256 1.5084 1.5184 1.32 1.3176 1.0885 1.0885 1.0886 1.0888 1.0888 1.0895 1.5245 1.8155 1.089 1.0859 1.0882 1.0881 1.4639 1.094 1.0914 1.5002 1.4407 1.3426 1.3928 1.3892 1.387 1.0838 1.3897 1.0835 1.3909 1.0824 1.3877 1.0822 1.0823 1.0093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 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 27 27 28 18 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 9 19 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 21 21 21 22 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 40 40 40 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 39 40 40 11 12 13 12 13 13 15 16 17 16 17 17 22 23 25 23 25 25 20 24 40 24 40 40 27 28 39 28 39 39 42 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 21 19 41 41 116.2145 125.9943 117.558 120.4037 118.7319 120.8441 115.3894 127.0319 117.5747 109.8002 106.5934 110.557 106.5144 110.3466 112.8746 118.4323 118.7093 115.7405 125.546 118.7065 109.5229 109.5427 109.5827 109.2142 109.493 109.4713 109.2388 109.256 111.2603 109.0998 108.9168 109.0381 114.739 107.0996 112.4903 105.7569 109.0208 107.2338 108.9738 109.2908 114.4053 109.0261 104.8951 110.0664 109.4563 111.0261 108.0797 110.4965 109.5436 108.1863 97.7861 120.0166 120.1209 119.8347 119.8913 119.3088 120.7938 120.1729 119.8368 119.9903 120.2337 119.7845 119.9817 119.9842 119.825 120.1889 119.8799 120.0576 120.062 120.6968 127.8485 116.528 114.5511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 2 2 39 39 22 22 22 23 23 23 25 25 25 19 23 25 18 18 20 20 24 24 26 26 27 27 39 39 26 27 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 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 19 19 19 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 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 39 39 40 40 40 40 19 19 19 19 19 19 19 19 19 22 22 22 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 39 40 39 40 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 21 21 19 41 19 41 20 24 40 20 24 40 20 24 40 42 42 42 9 41 9 41 9 41 29 30 29 30 29 30 9 9 9 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 11.0204 -170.6025 -163.2675 15.1097 18.3168 -166.8947 -8.1652 171.0877 173.4922 -7.2548 40.2703 -140.7086 -141.36 37.6612 -24.0255 156.6473 51.0088 166.0032 -70.976 -47.7722 -162.8169 74.338 61.7602 -178.4793 -58.3668 178.9551 -61.2844 58.8281 -59.7999 59.9607 -179.9269 -178.8626 -59.5862 60.8567 59.4743 178.7507 -60.8063 -59.5712 59.7052 -179.8518 -160.8085 20.0996 26.1713 -166.4051 -154.8339 12.5896 -67.1056 173.8443 49.9266 49.9321 -69.1181 166.9642 167.5036 48.4534 -75.4643 -84.9583 157.2409 42.2239 35.7203 -131.9122 155.0701 -12.5624 -87.7816 104.5859 72.2618 -105.8185 -166.0933 15.8264 -46.1782 135.7415 39.5643 -79.6247 159.864 -178.031 2.8612 0.0548 -179.0529 177.5598 -2.5283 -0.524 179.3879 0.3945 -179.7264 179.4888 -0.6322 0.5442 -179.9443 -179.3675 0.144 -0.375 179.8656 179.7461 -0.0132 -0.0945 179.6648 -179.6042 0.1551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00220 0.00308 0.00332 0.00571 0.00655 0.00792 0.00862 0.01024 0.01098 0.01184 0.01592 0.01689 0.01786 0.01810 0.02080 0.02181 0.02500 0.02579 0.02771 0.02900 0.02945 0.02979 0.04158 0.04195 0.04279 0.04319 0.04366 0.04367 0.04546 0.04640 0.04920 0.05359 0.05860 0.06326 0.06719 0.07096 0.07915 0.08147 0.08511 0.09235 0.10064 0.10414 0.10705 0.11296 0.11720 0.11933 0.11976 0.12223 0.12442 0.12733 0.12837 0.12965 0.14056 0.14149 0.14405 0.14576 0.15099 0.16455 0.18100 0.18470 0.18586 0.19047 0.19156 0.19375 0.19847 0.20243 0.20670 0.21270 0.21632 0.22746 0.23247 0.25280 0.25576 0.26225 0.26974 0.27497 0.27915 0.29087 0.29409 0.30435 0.31373 0.32193 0.33092 0.33312 0.33543 0.34066 0.34494 0.34683 0.34780 0.34874 0.35039 0.35082 0.35326 0.35365 0.35458 0.35582 0.35964 0.36023 0.36191 0.36437 0.36489 0.36669 0.37725 0.38006 0.39858 0.41208 0.42523 0.43203 0.46120 0.48259 0.48322 0.49424 0.49945 0.52440 0.54951 0.65925 0.74787 0.82581 0.85526 Angle between quadratic step and forces= 71.46 degrees. 1 2 0.00003459 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 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 2.73190 2.55890 2.29274 2.71634 2.67715 2.57313 2.29082 2.68922 2.69399 2.85048 2.86935 2.49447 2.48992 2.05689 2.05694 2.05720 2.05752 2.05759 2.05893 2.88086 3.43087 2.05799 2.05211 2.05639 2.05612 2.76637 2.06734 2.06251 2.83494 2.72261 2.53722 2.63196 2.62515 2.62108 2.04805 2.62623 2.04757 2.62837 2.04545 2.62229 2.04503 2.04526 1.90729 2.02833 2.19902 2.05177 2.10144 2.07226 2.10913 2.01393 2.21713 2.05207 1.91637 1.86041 1.92958 1.85903 1.92591 1.97003 2.06703 2.07187 2.02005 2.19119 2.07182 1.91154 1.91188 1.91258 1.90615 1.91101 1.91063 1.90658 1.90688 1.94186 1.90415 1.90096 1.90307 2.00257 1.86924 1.96333 1.84581 1.90277 1.87158 1.90195 1.90748 1.99675 1.90286 1.83076 1.92102 1.91037 1.93777 1.88635 1.92853 1.91190 1.88821 1.70669 2.09468 2.09651 2.09151 2.09250 2.08233 2.10825 2.09741 2.09155 2.09423 2.09847 2.09063 2.09408 2.09412 2.09134 2.09769 2.09230 2.09540 2.09548 2.10656 2.23138 2.03380 1.99929 0.19234 -2.97757 -2.84955 0.26371 0.31969 -2.91286 -0.14251 2.98604 3.02801 -0.12662 0.70285 -2.45583 -2.46720 0.65731 -0.41932 2.73401 0.89027 2.89730 -1.23876 -0.83378 -2.84169 1.29744 1.07792 -3.11505 -1.01869 3.12336 -1.06961 1.02674 -1.04370 1.04651 -3.14032 -3.12174 -1.03998 1.06215 1.03802 3.11979 -1.06127 -1.03971 1.04205 -3.13901 -2.80664 0.35080 0.45678 -2.90432 -2.70236 0.21973 -1.17121 3.03415 0.87138 0.87148 -1.20634 2.91407 2.92349 0.84567 -1.31710 -1.48280 2.74437 0.73695 0.62344 -2.30230 2.70648 -0.21926 -1.53208 1.82537 1.26121 -1.84688 -2.89887 0.27622 -0.80596 2.36914 0.69053 -1.38971 2.79015 -3.10723 0.04994 0.00096 -3.12506 3.09900 -0.04413 -0.00915 3.13091 0.00689 -3.13682 3.13267 -0.01103 0.00950 -3.14062 -3.13055 0.00251 -0.00655 3.13925 3.13716 -0.00023 -0.00165 3.13574 -3.13468 0.00271 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.73190 2.55890 2.29274 2.71634 2.67714 2.57313 2.29082 2.68922 2.69399 2.85048 2.86935 2.49448 2.48992 2.05689 2.05694 2.05720 2.05752 2.05759 2.05893 2.88086 3.43087 2.05799 2.05211 2.05639 2.05612 2.76637 2.06734 2.06251 2.83494 2.72261 2.53722 2.63196 2.62515 2.62108 2.04805 2.62623 2.04757 2.62837 2.04545 2.62229 2.04503 2.04526 1.90729 2.02833 2.19902 2.05177 2.10144 2.07226 2.10913 2.01393 2.21713 2.05207 1.91637 1.86041 1.92958 1.85903 1.92591 1.97003 2.06703 2.07187 2.02005 2.19119 2.07182 1.91154 1.91188 1.91258 1.90615 1.91101 1.91063 1.90658 1.90688 1.94186 1.90415 1.90096 1.90307 2.00257 1.86924 1.96333 1.84581 1.90277 1.87158 1.90195 1.90748 1.99675 1.90286 1.83076 1.92102 1.91037 1.93777 1.88635 1.92853 1.91190 1.88821 1.70669 2.09468 2.09651 2.09151 2.09250 2.08233 2.10825 2.09741 2.09155 2.09423 2.09847 2.09063 2.09408 2.09412 2.09134 2.09769 2.09230 2.09540 2.09548 2.10656 2.23138 2.03380 1.99929 0.19234 -2.97758 -2.84955 0.26371 0.31969 -2.91286 -0.14251 2.98604 3.02801 -0.12662 0.70284 -2.45583 -2.46721 0.65730 -0.41933 2.73401 0.89027 2.89730 -1.23877 -0.83378 -2.84169 1.29744 1.07792 -3.11505 -1.01869 3.12335 -1.06961 1.02674 -1.04371 1.04651 -3.14032 -3.12174 -1.03998 1.06215 1.03802 3.11979 -1.06127 -1.03971 1.04205 -3.13901 -2.80664 0.35081 0.45679 -2.90431 -2.70235 0.21974 -1.17121 3.03415 0.87138 0.87148 -1.20634 2.91407 2.92349 0.84567 -1.31710 -1.48281 2.74437 0.73694 0.62343 -2.30230 2.70648 -0.21925 -1.53208 1.82537 1.26116 -1.84692 -2.89891 0.27618 -0.80600 2.36910 0.69051 -1.38973 2.79014 -3.10723 0.04994 0.00096 -3.12506 3.09900 -0.04413 -0.00914 3.13091 0.00689 -3.13682 3.13267 -0.01103 0.00950 -3.14062 -3.13056 0.00251 -0.00655 3.13925 3.13716 -0.00023 -0.00165 3.13574 -3.13469 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000169 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.419757e-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 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 21 21 22 28 28 29 29 30 30 31 31 33 33 35 40 2 6 7 3 9 5 8 5 6 10 14 39 40 11 12 13 15 16 17 19 22 23 25 20 24 40 26 27 28 39 42 29 30 31 32 33 34 35 36 35 37 38 41 1.4457 1.3541 1.2133 1.4374 1.4167 1.3616 1.2123 1.4231 1.4256 1.5084 1.5184 1.32 1.3176 1.0885 1.0885 1.0886 1.0888 1.0888 1.0895 1.5245 1.8155 1.089 1.0859 1.0882 1.0881 1.4639 1.094 1.0914 1.5002 1.4407 1.3426 1.3928 1.3892 1.387 1.0838 1.3897 1.0835 1.3909 1.0824 1.3877 1.0822 1.0823 1.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 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 27 27 28 18 21 21 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 9 9 9 19 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 21 21 21 22 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 40 40 40 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 39 40 40 11 12 13 12 13 13 15 16 17 16 17 17 22 23 25 23 25 25 20 24 40 24 40 40 27 28 39 28 39 39 42 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 21 19 41 41 116.2145 125.9943 117.558 120.4037 118.7319 120.8441 115.3894 127.0319 117.5747 109.8002 106.5934 110.557 106.5144 110.3466 112.8746 118.4323 118.7093 115.7405 125.546 118.7065 109.5229 109.5427 109.5827 109.2142 109.493 109.4713 109.2388 109.256 111.2603 109.0998 108.9168 109.0381 114.739 107.0996 112.4903 105.7569 109.0208 107.2338 108.9738 109.2908 114.4053 109.0261 104.8951 110.0664 109.4563 111.0261 108.0797 110.4965 109.5436 108.1863 97.7861 120.0166 120.1209 119.8347 119.8913 119.3088 120.7938 120.1729 119.8368 119.9903 120.2337 119.7845 119.9817 119.9842 119.825 120.1889 119.8799 120.0576 120.062 120.6968 127.8485 116.528 114.5511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 2 2 39 39 22 22 22 23 23 23 25 25 25 19 23 25 18 18 20 20 24 24 26 26 27 27 39 39 26 27 28 21 21 30 30 21 21 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 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 19 19 19 21 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 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 39 39 40 40 40 40 19 19 19 19 19 19 19 19 19 22 22 22 40 40 40 40 40 40 28 28 28 28 28 28 39 39 39 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 3 9 3 9 4 4 5 8 5 8 39 40 39 40 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 21 21 19 41 19 41 20 24 40 20 24 40 20 24 40 42 42 42 9 41 9 41 9 41 29 30 29 30 29 30 9 9 9 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 11.0204 -170.6025 -163.2675 15.1097 18.3168 -166.8947 -8.1652 171.0877 173.4922 -7.2548 40.2703 -140.7086 -141.36 37.6612 -24.0255 156.6473 51.0088 166.0032 -70.976 -47.7722 -162.8169 74.338 61.7602 -178.4793 -58.3668 178.9551 -61.2844 58.8281 -59.7999 59.9607 -179.9269 -178.8626 -59.5862 60.8567 59.4743 178.7507 -60.8063 -59.5712 59.7052 -179.8518 -160.8085 20.0996 26.1713 -166.4051 -154.8339 12.5896 -67.1056 173.8443 49.9266 49.9321 -69.1181 166.9642 167.5036 48.4534 -75.4643 -84.9583 157.2409 42.2239 35.7203 -131.9122 155.0701 -12.5624 -87.7816 104.5859 72.2618 -105.8185 -166.0933 15.8264 -46.1782 135.7415 39.5643 -79.6247 159.864 -178.031 2.8612 0.0548 -179.0529 177.5598 -2.5283 -0.524 179.3879 0.3945 -179.7264 179.4888 -0.6322 0.5442 -179.9443 -179.3675 0.144 -0.375 179.8656 179.7461 -0.0132 -0.0945 179.6648 -179.6042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.445661 0.000000 2.501893 1.437425 0.000000 2.391767 2.708428 2.392568 0.000000 2.758582 2.366153 1.361641 1.423075 0.000000 1.354109 2.377604 2.781397 1.425597 2.330644 0.000000 1.213265 2.371409 3.627867 3.478681 3.954680 2.196766 0.000000 3.644224 2.373741 1.212252 3.457119 2.202682 3.988405 4.698364 0.000000 2.462919 1.416684 2.482197 4.086249 3.676285 3.663539 2.866401 2.907754 0.000000 3.613580 4.104111 3.625377 1.508408 2.350845 2.351626 4.542687 4.551129 5.513333 0.000000 4.468689 4.707355 3.947688 2.134803 2.603882 3.303165 5.490565 4.660459 6.088150 1.088458 0.000000 3.943397 4.709356 4.476958 2.135075 3.301914 2.600241 4.678307 5.487721 6.080043 1.088487 1.774644 0.000000 3.765839 4.277215 3.793264 2.135683 2.577130 2.580792 4.612225 4.675841 5.683047 1.088624 1.777819 1.777604 0.000000 3.050452 3.215006 3.021403 1.518394 2.418293 2.417254 4.034917 3.924175 4.339147 2.522183 2.762067 2.763641 3.456547 0.000000 3.429078 3.949277 3.997270 2.140207 3.349719 2.660433 4.182261 4.973333 5.026826 2.758610 3.106736 2.552823 3.747463 1.088795 0.000000 4.020565 3.945155 3.392727 2.140450 2.663883 3.349980 5.072810 4.040914 5.034624 2.759931 2.552541 3.110749 3.747874 1.088827 1.773936 0.000000 2.821187 2.724616 2.782122 2.166187 2.704081 2.701411 3.747113 3.610373 3.587786 3.468988 3.759006 3.759008 4.283923 1.089539 1.772496 1.773862 0.000000 3.905461 3.144440 3.371023 5.184967 4.309993 4.747266 4.237800 3.388411 3.014550 6.140494 6.705275 6.922137 5.771997 6.145524 6.927999 6.708911 5.807444 0.000000 4.253233 3.084039 3.223003 5.439364 4.456597 5.218846 4.706619 2.873728 2.499218 6.604565 7.036706 7.421555 6.454633 6.078960 6.953256 6.538613 5.535985 1.524485 0.000000 5.205261 4.083942 4.295922 6.518332 5.541343 6.243657 5.513946 3.856930 3.268931 7.688642 8.121289 8.496898 7.514823 7.115463 7.976835 7.573065 6.512509 2.141725 1.088196 0.000000 4.096432 3.644501 4.850108 6.092558 5.971258 5.409181 3.811932 5.206780 2.399982 7.535676 8.195216 7.890691 7.771467 6.046282 6.466048 6.832297 5.127713 4.653697 4.047520 4.254848 0.000000 3.964460 3.716260 4.503152 5.851557 5.362355 4.987400 3.746489 4.849805 3.369981 6.814380 7.584742 7.382833 6.430167 6.782294 7.354770 7.554819 6.397428 1.815540 2.817230 3.068727 4.206998 0.000000 4.915143 4.174563 4.193415 6.006732 5.027091 5.642804 5.242305 4.026810 4.067983 6.817277 7.320666 7.650013 6.331214 7.051125 7.862956 7.540471 6.777317 1.089040 2.118110 2.365780 5.605714 2.357125 0.000000 4.609122 3.307081 2.962724 5.312126 4.136355 5.376378 5.286161 2.245309 3.007367 6.406034 6.678149 7.316620 6.284473 5.923717 6.893735 6.209921 5.448608 2.145662 1.088051 1.772003 4.822262 3.758991 2.496869 0.000000 3.308487 2.670778 2.684319 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6.874762 6.783080 7.723501 2.426281 1.009292 0.000000 2.779261 2.855158 3.918840 4.894586 4.674489 3.873506 2.412841 4.559964 2.703640 5.918476 6.768627 6.367738 5.654566 5.745603 6.207297 6.615479 5.368099 2.399863 3.210655 3.756104 3.622614 1.342640 3.270811 4.077418 2.515905 3.036162 4.496581 4.388739 4.166394 5.719058 5.374809 3.324107 6.650998 6.196210 6.507110 5.619232 7.672594 7.449916 3.173904 3.045822 3.670319 0.000000 0.3421731 0.1617955 0.1332317 1 -1450.22825262 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= 1.53D+02 3.91D+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= 1.62D+01 4.93D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 3.19D-01 5.31D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 3.67D-03 8.43D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 3.44D-05 7.12D-04. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 2.61D-07 3.46D-05. 111 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.47D-09 2.95D-06. 28 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 6.53D-12 1.62D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 3.01D-14 1.42D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 8.66D-15 9.41D-09. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 4.60D-15 6.04D-09. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 1.46D-14 1.21D-08. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 1.65D-14 1.64D-08. 3 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 7.21D-15 6.53D-09. 3 vectors produced by pass 14 Test12= 6.62D-14 1.00D-09 XBig12= 7.63D-15 8.55D-09. 3 vectors produced by pass 15 Test12= 6.62D-14 1.00D-09 XBig12= 3.95D-15 7.32D-09. 3 vectors produced by pass 16 Test12= 6.62D-14 1.00D-09 XBig12= 3.28D-15 6.09D-09. 3 vectors produced by pass 17 Test12= 6.62D-14 1.00D-09 XBig12= 4.30D-15 6.39D-09. 3 vectors produced by pass 18 Test12= 6.62D-14 1.00D-09 XBig12= 5.98D-15 8.31D-09. 3 vectors produced by pass 19 Test12= 6.62D-14 1.00D-09 XBig12= 2.01D-15 3.87D-09. 3 vectors produced by pass 20 Test12= 6.62D-14 1.00D-09 XBig12= 5.37D-15 6.02D-09. 2 vectors produced by pass 21 Test12= 6.62D-14 1.00D-09 XBig12= 2.05D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 936 with 129 vectors. Isotropic polarizability for W= 0.000000 299.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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5.21524 5.22764 5.24200 5.26504 5.27693 5.29586 5.30933 5.31668 5.32029 5.35472 5.38384 5.39432 5.40967 5.43629 5.45108 5.47644 5.51760 5.56759 5.58079 5.59762 5.61413 5.63662 5.64949 5.71498 5.82751 5.85514 5.86545 5.86842 5.90350 5.95308 5.96675 5.97806 6.02737 6.05011 6.08476 6.20480 6.24750 6.26821 6.28778 6.32758 6.36675 6.39912 6.42768 6.45260 6.54572 6.57284 6.59651 6.65145 6.69292 6.73591 6.76671 6.77411 6.79302 6.82576 6.84794 6.86596 6.89362 6.90595 6.98770 7.01940 7.08555 7.11617 7.12734 7.22504 7.23454 7.29839 7.31123 7.39886 7.40311 7.47884 8.99517 9.10316 9.40025 19.42733 22.07456 22.46495 22.49352 22.56357 22.62759 22.63005 22.71866 22.72490 22.82511 22.84369 22.92428 22.99700 23.32251 23.35920 23.40839 23.76445 32.69648 44.15141 44.21229 44.48697 44.57686 44.59505 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 C C C C H C H C H H H O N H H 0.407428 -0.418527 0.360550 0.214923 -0.262960 -0.255443 -0.424317 -0.412106 0.350512 -0.398065 0.161670 0.161167 0.159435 -0.442189 0.173098 0.172587 0.175763 -0.252935 -0.217129 0.188825 -0.227603 -0.228833 0.190726 0.195145 0.186940 0.199530 0.174386 0.107297 -0.210370 -0.211443 -0.174158 0.197802 -0.162379 0.166725 -0.169145 0.166256 0.166371 0.166210 -0.218059 -0.228521 0.292907 0.177930 -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 28 29 30 31 33 35 39 40 C C C C O O O O C C C C C C S C C C C C C O N 0.407428 -0.418527 0.360550 0.214923 -0.262960 -0.255443 -0.424317 -0.412106 0.350512 0.084207 0.079259 0.124732 0.166841 0.146313 -0.050903 0.107297 -0.012568 -0.044719 -0.007902 0.003992 -0.002935 -0.218059 0.064386 -0.00000 332.175 3.514 255.171 -12.464 -33.989 312.539 313.185 -4.387 242.441 -8.713 -28.375 274.020 -1.8594 0.0011 0.0021 0.0022 6.0984 8.6087 21.4065 28.1056 36.6423 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 21.3477 28.0233 36.6237 52.0703 59.5837 70.0656 89.1362 112.4053 125.4788 145.8576 168.4743 180.7595 210.3594 216.4616 235.0254 257.9401 264.2785 276.1342 290.5998 305.1815 336.8850 356.8705 371.1221 379.4143 394.1102 416.2472 440.1893 448.6590 501.1396 515.1418 525.5453 534.5090 587.0372 612.4321 632.1696 659.1940 663.8794 677.8815 695.0608 710.3250 725.1021 757.1512 764.6439 776.7496 800.7862 833.6303 862.1678 886.4774 915.5211 930.3713 952.5909 955.6788 968.7004 971.7494 996.5858 1017.8652 1020.9921 1022.7616 1033.5831 1037.2794 1045.9263 1062.7838 1064.4043 1070.8902 1117.1534 1125.0305 1174.2296 1189.1883 1203.8333 1206.1440 1234.3655 1248.0634 1251.9051 1267.6500 1281.5537 1296.3311 1326.1495 1328.7889 1340.2039 1360.7482 1363.3736 1394.0956 1404.0292 1412.3968 1422.7552 1439.4290 1463.9490 1470.8488 1473.3513 1474.7785 1488.6794 1496.2465 1498.6047 1506.7278 1544.0471 1550.1289 1627.9357 1660.4425 1679.6865 1725.5543 1787.1474 2700.0591 3058.6827 3082.4018 3087.9282 3111.2504 3118.8960 3119.7356 3161.2454 3164.2073 3168.8144 3174.3854 3176.3372 3180.0302 3200.0771 3204.3535 3212.1923 3220.2193 3229.8680 3618.3925 5.2341 4.6605 5.4636 6.1660 5.8800 4.5773 7.2536 5.7915 5.9093 5.4498 5.1320 5.0464 4.2157 1.0622 3.8133 1.3233 3.2586 5.5568 2.3223 2.5874 3.6289 3.3186 4.1861 1.0603 3.4684 2.8916 3.4996 4.7510 3.9542 6.5135 5.1616 5.1254 4.4572 3.0746 6.1552 4.6298 1.8105 3.4252 4.9442 2.7648 1.8248 7.8894 6.0835 1.7996 2.0537 6.1342 3.7538 1.2529 3.6018 1.9356 1.4571 1.3586 1.9489 2.7866 2.9403 1.6356 3.2944 1.3716 1.9031 2.0051 1.8010 2.1355 3.8606 2.3414 1.5286 3.2777 1.1383 4.7399 1.1334 3.3142 1.1759 3.1320 2.4013 1.2410 1.3129 2.8396 2.9660 1.9753 1.8825 2.7159 1.5065 3.5646 1.4831 1.4497 1.3482 1.4163 1.0952 1.0421 1.1859 1.0713 1.0831 1.0636 1.7203 1.2941 2.3318 2.3452 3.4703 6.0448 5.9293 12.2451 12.5715 1.0387 1.0588 1.0348 1.0349 1.0601 1.0634 1.1063 1.1059 1.1035 1.1040 1.1045 1.1037 1.1026 1.0879 1.0886 1.0912 1.0947 1.0985 1.0764 0.0014 0.0022 0.0043 0.0099 0.0123 0.0132 0.0340 0.0431 0.0548 0.0683 0.0858 0.0971 0.1099 0.0293 0.1241 0.0519 0.1341 0.2496 0.1155 0.1420 0.2427 0.2490 0.3397 0.0899 0.3174 0.2952 0.3995 0.5635 0.5851 1.0184 0.8400 0.8628 0.9050 0.6795 1.4493 1.1853 0.4701 0.9274 1.4073 0.8219 0.5653 2.6648 2.0957 0.6397 0.7759 2.5116 1.6440 0.5801 1.7787 0.9871 0.7790 0.7311 1.0775 1.5504 1.7206 0.9984 2.0234 0.8453 1.1978 1.2711 1.1608 1.4211 2.5770 1.5821 1.1240 2.4443 0.9247 3.9493 0.9678 2.8407 1.0556 2.8744 2.2174 1.1749 1.2704 2.8115 3.0733 2.0549 1.9922 2.9629 1.6499 4.0818 1.7225 1.7038 1.6079 1.7290 1.3829 1.3282 1.5167 1.3728 1.4142 1.4030 2.2763 1.7310 3.2754 3.3203 5.4187 9.8193 9.8563 21.4817 23.6569 4.4614 5.8362 5.7928 5.8143 6.0460 6.0944 6.3440 6.5115 6.5098 6.5315 6.5573 6.5608 6.5697 6.5641 6.5860 6.6335 6.6882 6.7518 8.3034 0.1241 1.3688 1.6821 4.6523 1.8327 7.1497 3.1704 1.2075 7.9257 4.6771 9.2522 1.2839 7.8963 0.4160 5.9950 0.7411 5.7140 1.1193 4.8719 2.5376 5.7772 1.3074 23.6997 22.4500 0.5880 1.2345 0.5278 12.2838 23.4489 5.5934 8.4919 0.8668 1.4963 44.6553 2.3743 3.1317 113.4820 6.9754 18.3827 6.5894 66.0887 23.3518 28.5067 98.1945 41.7849 55.6585 8.7365 0.3338 14.5858 28.6640 0.9158 13.1781 16.7739 67.7934 23.2757 1.2655 3.4867 0.6102 28.5606 70.3554 10.7217 9.0830 46.7920 62.8331 18.5682 316.9196 0.1330 552.9815 2.9505 58.8532 15.0210 327.6310 4.3509 1.8373 3.7140 225.6609 8.7944 153.1556 132.6884 355.2517 33.9465 728.1835 340.5356 50.0194 155.7161 42.1408 71.3204 0.1852 61.5107 23.5771 10.5776 1.7097 15.1530 5.0016 156.1750 471.1023 414.9621 3.8395 1.9680 2026.7838 212.1700 30.8280 11.4206 6.1484 5.6040 19.6798 9.3912 14.0193 0.5875 17.7946 2.2825 14.4126 15.3732 2.9824 5.5040 9.9573 5.0113 14.8880 17.9755 151.9942 -0.00 -0.05 -0.03 0.01 -0.01 -0.02 0.02 0.03 -0.02 0.02 -0.03 -0.03 0.01 0.03 -0.02 -0.01 -0.06 -0.03 -0.01 -0.07 -0.03 0.02 0.08 -0.02 0.02 -0.02 -0.03 -0.01 -0.03 -0.03 0.01 -0.01 -0.02 -0.00 -0.07 -0.03 -0.05 -0.02 -0.02 0.07 -0.04 -0.04 0.08 -0.08 -0.04 0.09 -0.01 -0.04 0.09 -0.03 -0.04 -0.10 0.02 0.07 -0.03 0.03 0.00 -0.02 0.02 0.00 0.05 -0.06 -0.03 -0.12 -0.11 0.10 -0.14 0.05 0.10 -0.02 0.11 -0.01 -0.11 0.04 0.08 0.10 -0.08 -0.03 0.02 -0.09 -0.06 0.04 0.02 -0.01 0.08 0.18 0.13 -0.02 -0.07 -0.12 0.07 0.25 0.15 0.12 0.24 0.21 -0.02 0.00 -0.09 -0.05 -0.19 -0.22 0.02 0.16 0.05 0.11 0.38 0.26 -0.07 -0.07 -0.18 0.01 0.22 0.07 0.03 -0.04 -0.03 0.02 -0.02 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