Gaussian 16 GINC-C312-173 MDIXON21 Title Card Required ES64L-G16RevC.01 25-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP RM062X def2TZVP FTS # opt=(calcfc,ts,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;31;32;33;34;36;38;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;35;37;39;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.529,-.121,-.7016;-.2096,.2537,-.2474;.5412,1.0567,-1.0958;-.6905,.2143,-2.9147;.2389,1.1741,-2.3738;-1.7821,.0861,-2.0178;-2.4381,-.5369,-.0151;1.5225,1.8026,-.7388;.2781,-.0597,1.096;-1.2303,.8219,-4.183;-.4106,1.0041,-4.8753;-1.9377,.132,-4.639;-1.7322,1.7605,-3.9559;.005,-1.1144,-3.1359;-.7128,-1.819,-3.5522;.82,-.9773,-3.8443;.4032,-1.5197,-2.2074;2.2648,1.3368,2.8003;2.4262,-.0989,2.2511;2.2511,-.8437,3.0238;-.5743,-.5941,1.9606;-.2947,-.948,3.3475;1.5842,-.3481,1.1221;.8477,2.178,2.0606;-1.5496,-.5051,1.6918;2.1183,1.2867,3.8788;3.4251,-.2496,1.8512;3.177,1.8995,2.6148;.2527,-.1226,3.8133;.3183,-1.8478,3.3895;-1.5916,-1.1678,4.0808;-2.4344,-.0846,4.322;-1.9683,-2.4345,4.5088;-3.64,-.268,4.982;-2.1368,.9054,3.9929;-3.1743,-2.6195,5.1751;-1.3165,-3.2794,4.322;-4.0111,-1.5379,5.4106;-4.2878,.5787,5.1681;-3.4594,-3.6093,5.5069;-4.9505,-1.6816,5.9284;1.4233,2.0111,.2995; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-3505674.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,ts,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetoni 1/5=1,8=1,9=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=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 1/5=1,8=1,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=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 1/5=1,8=1,9=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 8 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 42 21 23 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.4449 1.3562 1.2127 1.3886 1.4631 1.3185 1.2833 1.4414 1.4187 1.5063 1.5159 1.0638 1.3265 1.3378 1.0883 1.0882 1.0883 1.0886 1.0886 1.0885 1.5457 1.8064 1.0896 1.0877 1.0874 1.4303 1.0865 1.4583 1.0156 1.0946 1.0896 1.506 1.3935 1.3891 1.3866 1.085 1.3902 1.0834 1.3907 1.0822 1.3876 1.0822 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 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 30 9 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 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 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 21 23 23 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 30 31 30 31 31 19 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 115.8433 126.5483 117.5085 116.8473 122.5106 120.3082 121.3146 125.4256 113.151 108.6051 106.171 110.0331 107.0379 111.4703 113.2746 116.8928 118.9336 108.3097 118.0747 112.9209 121.8529 109.4622 109.2687 109.7196 109.2184 109.6131 109.5436 108.7038 109.1485 111.7006 109.0408 109.0523 109.1552 111.6508 108.8488 109.4117 108.7412 110.3162 107.7776 111.5225 112.3851 110.8307 110.2894 108.3394 103.0975 126.4744 114.1542 117.1988 108.5157 110.1767 109.4794 108.9661 109.4807 110.1934 123.5454 119.452 121.1072 119.4375 120.3623 119.3978 120.2393 120.2804 119.6625 120.0571 119.9628 119.923 120.1132 120.0547 119.8107 120.1344 119.9016 120.0189 120.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 2 5 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 23 23 2 21 24 24 24 26 26 26 28 28 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 8 8 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 23 23 19 19 19 19 19 19 19 19 19 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 42 42 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 19 19 20 23 27 20 23 27 20 23 27 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 14.5499 -172.0745 -161.7034 11.6721 20.4049 -162.9882 -17.809 158.1327 168.661 -15.3972 -6.5222 144.5146 166.6306 -42.3326 -13.9512 169.6447 -22.3417 153.888 45.8471 160.651 -76.4167 -49.6337 -163.8709 71.7528 60.1157 179.6779 -60.2058 175.9837 -64.454 55.6623 -60.7485 58.8137 178.93 -179.496 -60.6694 60.1294 59.9517 178.7783 -60.4229 -60.8404 57.9862 178.785 -178.5017 -15.8536 33.1725 -164.1794 150.5458 -59.6543 -113.7495 10.6914 125.458 6.3021 130.743 -114.4904 123.8421 -111.717 3.0496 -48.9867 76.1325 -168.3724 45.276 -73.9478 164.7156 -116.908 123.8681 2.5315 -68.2699 111.0573 50.5738 -130.099 170.4036 -10.2692 179.2606 -1.0362 -0.0779 179.6253 -179.4909 0.5844 -0.1637 179.9117 0.1995 179.827 -179.5012 0.1263 0.2838 -179.8839 -179.7918 0.0404 -0.0793 179.819 -179.7061 0.1923 -0.1614 179.9403 -179.9931 0.1086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 31 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02303 0.00054 0.00209 0.00316 0.00409 0.00527 0.00660 0.00827 0.01062 0.01371 0.01644 0.01698 0.01781 0.01818 0.02011 0.02113 0.02482 0.02582 0.02728 0.02744 0.02916 0.02965 0.02981 0.04171 0.04259 0.04318 0.04362 0.04549 0.04569 0.04650 0.05136 0.05220 0.05313 0.05662 0.06287 0.06428 0.07990 0.08598 0.09393 0.09891 0.10168 0.10685 0.11113 0.11208 0.11725 0.11807 0.12221 0.12507 0.12564 0.12768 0.12902 0.12914 0.13064 0.13337 0.14292 0.14740 0.15237 0.15609 0.16736 0.17428 0.17586 0.18736 0.19092 0.19306 0.19566 0.20296 0.20743 0.21020 0.21166 0.21926 0.22232 0.22843 0.23912 0.24892 0.26614 0.27345 0.28436 0.29811 0.30551 0.31163 0.31616 0.31773 0.32948 0.33399 0.33987 0.34037 0.34656 0.34790 0.34954 0.34971 0.35131 0.35149 0.35498 0.35515 0.35760 0.35860 0.36103 0.36288 0.36408 0.36456 0.36638 0.36706 0.37242 0.39261 0.41684 0.42351 0.42797 0.44259 0.46191 0.48161 0.48285 0.48934 0.52413 0.53365 0.56659 0.66784 0.74185 0.84162 0.95140 2.47182 3.322615648e-09 -1.72253574e-08 Linear search 1 2 0.00025772 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 2.73704 2.56577 2.29016 2.61204 2.79160 2.49101 2.44055 2.72229 2.67859 2.84667 2.86525 1.95863 2.53112 2.56608 2.05663 2.05643 2.05660 2.05714 2.05698 2.05694 2.88139 3.41406 2.05786 2.05888 2.05341 2.69918 2.05555 2.74748 1.91544 2.07167 2.06039 2.84563 2.63246 2.62659 2.62160 2.04966 2.62597 2.04748 2.62697 2.04513 2.62323 2.04517 2.04515 2.02277 2.21359 2.04470 2.02900 2.14311 2.10864 2.13122 2.18658 1.96383 1.89136 1.85420 1.92145 1.86907 1.94721 1.97617 2.03319 2.07767 1.87019 2.02273 1.96058 2.08760 1.91150 1.90621 1.91499 1.90604 1.91326 1.91176 1.89672 1.90513 1.95030 1.90289 1.90309 1.90519 1.87892 1.90230 1.92825 1.93278 1.92856 1.89311 1.93208 1.91196 1.95091 1.93939 1.90034 1.82690 2.19857 1.99907 2.04325 1.90076 1.91736 1.90980 1.89696 1.91904 1.91978 2.10420 2.08881 2.11166 2.08252 2.10184 2.08526 2.09607 2.10073 2.08713 2.09532 2.09393 2.09282 2.09642 2.09524 2.09147 2.09647 2.09210 2.09521 2.09587 0.25570 -2.96049 -2.81334 0.25365 0.35265 -2.85419 -0.30564 2.77154 2.90897 -0.29703 -0.11089 2.37596 2.95279 -0.84355 -0.25375 2.94475 -0.39555 2.68699 0.80834 2.81171 -1.32561 -0.86877 -2.86237 1.24938 1.07259 -3.12397 -1.02825 3.09109 -1.10547 0.99025 -1.03843 1.04819 -3.13927 -3.13522 -1.06181 1.04719 1.04738 3.12079 -1.05339 -1.06266 1.01075 3.11975 3.10631 -0.35470 0.66953 -2.79147 2.55580 -1.26748 -1.44224 0.70243 2.71918 0.65513 2.79980 -1.46663 2.73362 -1.40489 0.61186 -1.02776 1.11257 -3.12211 0.93058 -1.14518 3.02872 -1.88444 2.32298 0.21370 -1.29502 1.82502 0.79191 -2.37124 2.88036 -0.28280 3.11920 -0.02735 -0.00119 3.13544 -3.12263 0.02130 -0.00252 3.14141 0.00307 3.13856 -3.13353 0.00195 0.00435 -3.13829 -3.13959 0.00096 -0.00124 3.13774 -3.13672 0.00226 -0.00245 -3.14143 3.14019 0.00121 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 -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 -0.00005 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00003 -0.00007 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00000 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0.00000 0.00004 0.00005 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00005 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00010 0.00003 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 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 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00006 -0.00005 -0.00006 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00012 0.00005 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00008 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00005 -0.00001 0.00006 -0.00001 -0.00001 0.00004 0.00006 -0.00002 -0.00000 -0.00007 -0.00031 -0.00000 -0.00025 -0.00004 -0.00006 0.00011 0.00013 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00025 0.00024 0.00002 -0.00024 0.00020 0.00015 0.00015 0.00019 0.00015 0.00014 0.00025 0.00021 0.00020 0.00006 0.00001 0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00032 -0.00036 -0.00031 -0.00035 -0.00032 -0.00036 -0.00004 -0.00004 -0.00000 0.00000 0.00004 0.00005 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 2.73705 2.56578 2.29016 2.61202 2.79165 2.49101 2.44058 2.72229 2.67858 2.84667 2.86525 1.95853 2.53115 2.56613 2.05663 2.05643 2.05660 2.05714 2.05698 2.05694 2.88136 3.41406 2.05786 2.05888 2.05342 2.69916 2.05555 2.74748 1.91544 2.07166 2.06039 2.84563 2.63246 2.62660 2.62160 2.04966 2.62597 2.04748 2.62696 2.04513 2.62323 2.04517 2.04515 2.02278 2.21360 2.04468 2.02898 2.14311 2.10866 2.13124 2.18658 1.96380 1.89135 1.85420 1.92145 1.86908 1.94721 1.97617 2.03319 2.07767 1.87019 2.02267 1.96053 2.08754 1.91150 1.90621 1.91499 1.90604 1.91326 1.91176 1.89672 1.90513 1.95030 1.90289 1.90309 1.90519 1.87880 1.90234 1.92827 1.93281 1.92857 1.89312 1.93209 1.91188 1.95094 1.93940 1.90036 1.82692 2.19856 1.99908 2.04324 1.90077 1.91736 1.90980 1.89696 1.91904 1.91978 2.10408 2.08882 2.11166 2.08252 2.10184 2.08526 2.09607 2.10073 2.08713 2.09532 2.09393 2.09282 2.09642 2.09524 2.09147 2.09647 2.09210 2.09522 2.09587 0.25569 -2.96044 -2.81335 0.25370 0.35264 -2.85420 -0.30561 2.77160 2.90895 -0.29704 -0.11096 2.37564 2.95278 -0.84380 -0.25379 2.94469 -0.39544 2.68712 0.80835 2.81173 -1.32559 -0.86877 -2.86237 1.24939 1.07257 -3.12400 -1.02828 3.09106 -1.10551 0.99022 -1.03845 1.04817 -3.13930 -3.13522 -1.06181 1.04720 1.04739 3.12080 -1.05338 -1.06266 1.01075 3.11976 3.10631 -0.35471 0.66979 -2.79123 2.55583 -1.26772 -1.44204 0.70259 2.71933 0.65533 2.79996 -1.46649 2.73387 -1.40468 0.61206 -1.02771 1.11258 -3.12206 0.93059 -1.14517 3.02873 -1.88443 2.32300 0.21372 -1.29534 1.82466 0.79160 -2.37159 2.88004 -0.28316 3.11916 -0.02738 -0.00120 3.13545 -3.12259 0.02135 -0.00252 3.14142 0.00308 3.13856 -3.13354 0.00195 0.00435 -3.13828 -3.13960 0.00095 -0.00124 3.13774 -3.13671 0.00226 -0.00246 -3.14143 3.14018 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.001401 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.951337e-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 8 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 42 21 23 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.4484 1.3577 1.2119 1.3822 1.4773 1.3182 1.2915 1.4406 1.4174 1.5064 1.5162 1.0365 1.3394 1.3579 1.0883 1.0882 1.0883 1.0886 1.0885 1.0885 1.5248 1.8066 1.089 1.0895 1.0866 1.4283 1.0877 1.4539 1.0136 1.0963 1.0903 1.5058 1.393 1.3899 1.3873 1.0846 1.3896 1.0835 1.3901 1.0822 1.3882 1.0823 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 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 30 9 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 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 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 21 23 23 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 30 31 30 31 31 19 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 115.8963 126.8292 117.1525 116.2529 122.7909 120.8162 122.11 125.2817 112.5193 108.3669 106.2377 110.0912 107.09 111.5667 113.2265 116.4935 119.0416 107.1542 115.8939 112.3328 119.6107 109.521 109.2179 109.7211 109.2083 109.6217 109.5355 108.6741 109.1559 111.7441 109.0276 109.0389 109.1593 107.6543 108.9936 110.4805 110.74 110.4986 108.4671 110.7003 109.5473 111.7788 111.1188 108.8815 104.6734 125.9688 114.5384 117.0697 108.9057 109.8565 109.4237 108.6878 109.9528 109.995 120.5617 119.6802 120.9889 119.3195 120.4266 119.4767 120.0961 120.3631 119.5837 120.0531 119.9734 119.9097 120.116 120.0484 119.8325 120.1191 119.8685 120.0469 120.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 2 5 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 23 23 2 21 24 24 24 26 26 26 28 28 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 8 8 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 23 23 19 19 19 19 19 19 19 19 19 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 42 42 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 19 19 20 23 27 20 23 27 20 23 27 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 14.6506 -169.6237 -161.1928 14.5329 20.2053 -163.5332 -17.5121 158.7975 166.6716 -17.0188 -6.3538 136.1322 169.1822 -48.3318 -14.5389 168.7218 -22.6633 153.9532 46.3143 161.099 -75.9519 -49.777 -164.002 71.5843 61.4551 -178.9904 -58.9144 177.1065 -63.3389 56.737 -59.4975 60.0571 -179.867 -179.6349 -60.8372 59.9996 60.0104 178.8081 -60.355 -60.8861 57.9116 178.7485 177.9786 -20.3226 38.3615 -159.9397 146.4368 -72.6214 -82.634 40.2465 155.7978 37.5365 160.417 -84.0317 156.625 -80.4945 35.0568 -58.8865 63.7455 -178.8838 53.3184 -65.6139 173.5331 -107.9707 133.097 12.244 -74.1989 104.5658 45.3733 -135.862 165.0322 -16.203 178.7171 -1.5669 -0.0684 179.6477 -178.9133 1.2206 -0.1441 179.9897 0.1761 179.8263 -179.5382 0.112 0.249 -179.8107 -179.8855 0.0548 -0.0712 179.7791 -179.7207 0.1297 -0.1403 -179.9906 179.9196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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2.470822 3.386293 4.941981 2.147886 0.000000 7.162434 7.500697 8.871436 9.329676 9.720835 8.271806 6.214223 9.591610 6.700086 10.562862 11.418281 10.515313 10.801805 9.170328 9.080583 10.137397 8.402257 8.515894 7.569488 6.770988 5.412039 4.663795 7.240124 8.094591 5.248204 8.694116 8.201942 9.496773 5.404881 4.679917 3.389911 3.856786 2.144429 3.386653 4.941391 1.082257 2.470603 2.146157 4.282421 0.000000 7.553125 8.019097 9.367547 9.890264 10.204171 8.643604 6.459372 10.059207 7.330583 10.978565 11.937564 10.964534 10.976629 10.099191 10.054923 11.132398 9.471658 9.078657 8.497372 7.737574 5.999205 5.375131 8.185543 8.244334 5.562697 9.192877 9.340104 10.101836 5.843536 5.849418 3.869531 3.385948 3.387476 2.147167 4.283155 2.145784 4.282613 1.082249 2.475037 2.473732 0.000000 3.755438 2.435221 1.879307 4.213033 3.008159 4.372408 4.623727 1.036460 2.512187 5.315611 5.564228 6.230296 5.276365 4.814214 5.796438 5.100747 4.405457 2.498655 3.126143 3.978299 3.724182 4.675966 2.665030 1.901666 4.140821 3.486519 3.722997 2.337991 4.455790 5.063517 5.935595 6.246161 7.052161 7.557533 5.649066 8.239511 7.142517 8.461570 8.008384 9.126796 9.482408 0.000000 0.3654085 0.1582802 0.1253679 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= 1.64D-01 1.28D-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= 5.15D-02 4.44D-02. 123 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 1.86D-03 3.36D-03. 123 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 2.79D-05 4.95D-04. 123 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 2.93D-07 4.02D-05. 123 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 2.33D-09 3.50D-06. 111 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 1.23D-11 2.78D-07. 30 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 4.89D-14 1.87D-08. 8 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 4.54D-15 5.94D-09. 7 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 5.97D-15 7.11D-09. 7 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 1.19D-14 9.41D-09. 7 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 8.31D-15 6.58D-09. 4 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 5.19D-15 7.97D-09. 2 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 2.72D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 914 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 6 6 6 6 1 6 1 6 1 1 1 1 0.000042805 -0.000146977 -0.000012456 -0.000152144 0.000209882 0.000052847 0.000020000 0.000059903 0.000017754 -0.000008329 -0.000004167 0.000019990 -0.000056933 -0.000003098 0.000027875 -0.000006819 -0.000090731 -0.000017574 0.000107570 0.000062455 0.000118546 -0.000032453 0.000089266 0.000354693 -0.000641096 -0.003643216 -0.001572714 0.000012662 0.000007941 -0.000012086 -0.000017320 -0.000084530 -0.000037045 -0.000066565 0.000036430 0.000046519 0.000081112 0.000041710 -0.000012022 0.000067382 0.000029839 -0.000007040 0.000005660 0.000002442 -0.000000629 0.000001119 -0.000005556 -0.000002116 -0.000005981 0.000004760 0.000001290 -0.000251954 -0.000058319 0.000279451 0.000409981 -0.000202316 -0.000227520 -0.000571772 0.000308888 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1.46219 1.47769 1.48043 1.48573 1.49547 1.49980 1.50118 1.50827 1.52138 1.52385 1.52783 1.54061 1.54963 1.56244 1.56682 1.56763 1.57348 1.58100 1.58558 1.58995 1.59645 1.60238 1.60830 1.61765 1.62511 1.63269 1.63382 1.64147 1.64627 1.65182 1.65412 1.65744 1.66447 1.66868 1.66897 1.67830 1.68373 1.68958 1.69495 1.69769 1.70421 1.71121 1.71892 1.72952 1.73905 1.74108 1.74335 1.74932 1.75019 1.75601 1.75943 1.77714 1.78265 1.78924 1.79451 1.79994 1.81029 1.81783 1.82292 1.83304 1.85163 1.86164 1.87274 1.88642 1.89373 1.89723 1.90555 1.91559 1.91738 1.92911 1.93453 1.93640 1.94590 1.95521 1.95702 1.96284 1.96885 1.98432 1.99478 1.99803 2.00339 2.01387 2.01839 2.02523 2.04303 2.05038 2.05719 2.06972 2.08124 2.08284 2.09175 2.10156 2.10742 2.11097 2.12029 2.12847 2.13003 2.13576 2.14075 2.15315 2.16417 2.17246 2.18201 2.18902 2.19511 2.20449 2.22050 2.22658 2.22735 2.22857 2.23324 2.25219 2.25803 2.26643 2.26692 2.27212 2.29209 2.29874 2.31140 2.31955 2.32735 2.33877 2.34369 2.35716 2.35992 2.36589 2.37391 2.38647 2.39285 2.39813 2.40215 2.40572 2.42199 2.43400 2.43704 2.44686 2.45369 2.45765 2.47371 2.47612 2.48859 2.49551 2.50455 2.50764 2.51524 2.52713 2.53763 2.54030 2.55164 2.55485 2.56054 2.56534 2.56931 2.58000 2.58448 2.60102 2.61474 2.61974 2.62524 2.63461 2.64014 2.64713 2.65312 2.65583 2.65767 2.66609 2.67911 2.68455 2.69027 2.69199 2.70195 2.70746 2.71116 2.71594 2.72288 2.72550 2.73555 2.73861 2.74857 2.75397 2.76536 2.77189 2.77820 2.78694 2.78773 2.79423 2.79872 2.80338 2.81978 2.82290 2.83087 2.83369 2.84041 2.84707 2.84818 2.85795 2.86223 2.87235 2.88407 2.88717 2.89276 2.91018 2.91406 2.92634 2.92859 2.95030 2.95618 2.97352 2.97846 2.98268 2.99258 2.99608 3.00776 3.01857 3.02310 3.03589 3.05027 3.06101 3.06527 3.07489 3.08571 3.08920 3.09521 3.10790 3.11248 3.11598 3.12764 3.13064 3.13465 3.14188 3.14560 3.14886 3.15475 3.15781 3.15982 3.17081 3.17363 3.18266 3.19039 3.19779 3.20326 3.21142 3.21961 3.22469 3.23400 3.23632 3.24524 3.24815 3.25137 3.25758 3.26547 3.27553 3.28197 3.28521 3.29631 3.30308 3.31042 3.31673 3.32078 3.33028 3.33640 3.33713 3.34508 3.35235 3.35401 3.35740 3.36376 3.37119 3.37662 3.38584 3.39059 3.39307 3.39735 3.40075 3.40642 3.41068 3.42079 3.43004 3.43884 3.44411 3.44797 3.45711 3.46332 3.46693 3.47490 3.48068 3.48585 3.49085 3.49295 3.49835 3.51423 3.52810 3.53580 3.54226 3.55005 3.55265 3.56147 3.57136 3.57981 3.59464 3.60925 3.61593 3.61865 3.62949 3.64470 3.65436 3.66969 3.67824 3.68658 3.70798 3.72119 3.72746 3.73735 3.75603 3.76528 3.77216 3.77472 3.78255 3.78851 3.80043 3.81099 3.82632 3.83807 3.85968 3.86869 3.89574 3.90685 3.91642 3.92582 3.94626 3.95319 3.96025 3.97971 3.98531 4.00227 4.01208 4.01294 4.02584 4.03255 4.03445 4.06458 4.07038 4.07583 4.08624 4.10710 4.11329 4.12154 4.13887 4.14658 4.15970 4.16553 4.17052 4.17759 4.19725 4.20236 4.20899 4.21860 4.24349 4.26333 4.26843 4.28960 4.29929 4.30367 4.33990 4.35187 4.36101 4.38060 4.38829 4.39315 4.41030 4.43864 4.44861 4.45656 4.47099 4.49664 4.49948 4.51616 4.53907 4.55060 4.59726 4.60435 4.61064 4.63765 4.64497 4.65169 4.65938 4.67991 4.70442 4.75002 4.76584 4.76783 4.80276 4.82791 4.83213 4.83877 4.85026 4.87442 4.87931 4.91453 4.92792 4.94909 5.00623 5.02851 5.07877 5.09433 5.15328 5.16087 5.17372 5.19959 5.20644 5.23097 5.24244 5.26685 5.29022 5.31452 5.31851 5.32765 5.34453 5.35774 5.39535 5.41962 5.43589 5.45675 5.48045 5.49046 5.55448 5.56909 5.58041 5.61833 5.64352 5.65747 5.68975 5.78602 5.82663 5.83853 5.86583 5.88536 5.91803 5.93142 5.96406 5.96853 5.98773 6.04957 6.15223 6.16202 6.18294 6.20863 6.23346 6.25764 6.33940 6.34563 6.39033 6.39899 6.50373 6.59802 6.63751 6.67532 6.70249 6.70779 6.72901 6.74565 6.76600 6.79311 6.81682 6.83908 6.87764 6.93687 6.97780 6.99473 7.01555 7.07662 7.13035 7.18578 7.23696 7.27787 7.31203 7.32501 7.39349 7.46948 9.20349 9.34937 9.46701 19.62071 22.11913 22.42940 22.48886 22.55331 22.59531 22.66752 22.71890 22.78186 22.79447 22.84532 22.92366 22.94352 23.15311 23.32444 23.39159 23.67948 32.78157 44.08879 44.17125 44.46346 44.54001 44.57606 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 C C C C H C H C H H H H 0.401802 -0.217243 0.432111 0.208352 -0.232539 -0.251092 -0.421314 -0.380295 0.095390 -0.402150 0.166467 0.167710 0.164934 -0.430286 0.178736 0.175695 0.177610 -0.292648 -0.099754 0.171394 -0.256170 -0.281521 -0.262870 -0.383773 0.298320 0.167858 0.165118 0.180423 0.202021 0.186553 0.066207 -0.214466 -0.180758 -0.157061 0.178113 -0.164845 0.167472 -0.165839 0.167450 0.166640 0.167144 0.341104 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 297.355 20.967 294.555 -21.905 -12.092 278.644 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7618 -4.2752 -0.3292 5.1003 -140.6252 -146.5769 -116.9018 -4.3154 1.3368 -7.0043 -5.9239 -11.8756 17.7995 -4.3154 1.3368 -7.0043 271.9465 -55.9677 -552.0173 54.8014 -2.4441 -92.2676 42.4501 -39.9237 -161.2493 12.7208 -3266.8976 -1684.3727 -7953.6247 -616.7671 801.7464 -628.5344 467.9259 910.2770 573.1053 -800.8093 -1546.9094 -1551.3031 162.9829 251.8371 -165.8329 0 -1450.1995661 3.715E-9 5.971E-6 -4.4042542,-8.8292366,13.2334908,-3.2084133,0.9938975,-5.207534 C01[X(C16H19N1O5S1)] 1.0865565 -1.6819965 -0.1295147 -0.000004524 0.000000399 -0.000001150 0.000006798 0.000001231 0.000006857 -0.000005090 -0.000002292 -0.000003146 -0.000000780 -0.000001832 -0.000001218 0.000003127 0.000000181 0.000004330 0.000001149 0.000000002 0.000001611 0.000002296 -0.000000068 -0.000000390 -0.000003020 0.000011067 0.000026200 -0.000003581 -0.000024167 0.000001556 0.000000179 -0.000000028 0.000000260 -0.000000063 -0.000000307 0.000000076 0.000000327 -0.000000678 -0.000000055 -0.000000141 -0.000000495 -0.000000179 0.000000160 0.000000000 0.000000077 0.000000223 -0.000000201 0.000000136 0.000000167 -0.000000327 0.000000101 0.000000122 -0.000000214 0.000000169 0.000018552 -0.000004207 -0.000014703 -0.000015224 0.000007508 0.000018497 0.000002602 -0.000003426 0.000003267 0.000010579 0.000016651 -0.000008703 0.000001136 0.000000265 0.000004377 -0.000003569 0.000015219 -0.000004028 -0.000008449 -0.000014092 -0.000022099 -0.000000731 0.000000432 -0.000000359 -0.000001432 0.000001181 0.000001118 -0.000001526 -0.000000797 -0.000005784 0.000002724 -0.000000413 0.000002442 -0.000001774 -0.000001377 -0.000001677 0.000000439 0.000000740 -0.000000659 -0.000000153 -0.000000455 0.000000515 -0.000000077 0.000000049 -0.000000315 -0.000000105 0.000000190 0.000000052 -0.000000262 -0.000000161 -0.000000309 0.000000109 0.000000326 0.000000256 0.000000339 0.000000165 0.000000655 0.000000051 0.000000269 0.000000226 -0.000000099 0.000000581 -0.000000348 -0.000000007 0.000000073 -0.000000009 0.000000109 0.000000308 0.000000169 -0.000000002 0.000000131 -0.000000006 -0.000000578 -0.000001434 -0.000007811 318.2398999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;31;32;33;34;36;38;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;35;37;39;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5446,.0337,-.6035;-.2127,.3855,-.1563;.5641,1.0981,-1.0503;-.6742,.1919,-2.8258;.2797,1.154,-2.3363;-1.7765,.1628,-1.9351;-2.4819,-.2927,.092;1.5843,1.8256,-.7373;.2761,.0955,1.2072;-1.18,.7306,-4.1385;-.3517,.8182,-4.839;-1.9217,.0458,-4.5449;-1.633,1.7081,-3.9843;-.0222,-1.1713,-2.9503;-.7599,-1.8774,-3.3273;.8032,-1.1092,-3.6572;.3535,-1.5275,-1.9928;2.626,1.4088,2.3734;2.4387,-.1012,2.2753;2.078,-.5055,3.2171;-.6304,-.3983,2.0608;-.3795,-.7978,3.4361;1.5392,-.4028,1.2075;1.0147,2.1795,2.1018;-1.5939,-.2221,1.8001;3.0094,1.6549,3.3625;3.3641,-.606,2.0069;3.3438,1.7531,1.6296;.099,.0341,3.966;.2918,-1.6568,3.4556;-1.684,-1.1486,4.1015;-2.5646,-.1343,4.4707;-2.0367,-2.4732,4.3314;-3.7822,-.4412,5.0606;-2.2895,.9005,4.2978;-3.2538,-2.783,4.9261;-1.3551,-3.2655,4.0458;-4.128,-1.7679,5.2899;-4.4587,.3536,5.3467;-3.5183,-3.8172,5.1039;-5.076,-2.0085,5.7532;1.4787,2.0873,.26; Gaussian 16 GINC-C312-173 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;31;32;33;34;36;38;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;29;30;35;37;39;40;41;42/rA:42nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5446,.0337,-.6035;-.2127,.3855,-.1563;.5641,1.0981,-1.0503;-.6742,.1919,-2.8258;.2797,1.154,-2.3363;-1.7765,.1628,-1.9351;-2.4819,-.2927,.092;1.5843,1.8256,-.7373;.2761,.0955,1.2072;-1.18,.7306,-4.1385;-.3517,.8182,-4.839;-1.9217,.0458,-4.5449;-1.633,1.7081,-3.9843;-.0222,-1.1713,-2.9503;-.7599,-1.8774,-3.3273;.8032,-1.1092,-3.6572;.3535,-1.5275,-1.9928;2.626,1.4088,2.3734;2.4387,-.1012,2.2753;2.078,-.5055,3.2171;-.6304,-.3983,2.0608;-.3795,-.7978,3.4361;1.5392,-.4028,1.2075;1.0147,2.1795,2.1018;-1.5939,-.2221,1.8001;3.0094,1.6549,3.3625;3.3641,-.606,2.0069;3.3438,1.7531,1.6296;.099,.0341,3.966;.2918,-1.6568,3.4556;-1.684,-1.1486,4.1015;-2.5646,-.1343,4.4707;-2.0367,-2.4732,4.3314;-3.7822,-.4412,5.0606;-2.2895,.9005,4.2978;-3.2538,-2.783,4.9261;-1.3551,-3.2655,4.0458;-4.128,-1.7679,5.2899;-4.4587,.3536,5.3467;-3.5183,-3.8172,5.1039;-5.076,-2.0085,5.7532;1.4787,2.0873,.26; 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 8 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 42 21 23 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.4484 1.3577 1.2119 1.3822 1.4773 1.3182 1.2915 1.4406 1.4174 1.5064 1.5162 1.0365 1.3394 1.3579 1.0883 1.0882 1.0883 1.0886 1.0885 1.0885 1.5248 1.8066 1.089 1.0895 1.0866 1.4283 1.0877 1.4539 1.0136 1.0963 1.0903 1.5058 1.393 1.3899 1.3873 1.0846 1.3896 1.0835 1.3901 1.0822 1.3882 1.0823 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 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 30 9 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 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 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 21 23 23 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 30 31 30 31 31 19 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 115.8963 126.8292 117.1525 116.2529 122.7909 120.8162 122.11 125.2817 112.5193 108.3669 106.2377 110.0912 107.09 111.5667 113.2265 116.4935 119.0416 107.1542 115.8939 112.3328 119.6107 109.521 109.2179 109.7211 109.2083 109.6217 109.5355 108.6741 109.1559 111.7441 109.0276 109.0389 109.1593 107.6543 108.9936 110.4805 110.74 110.4986 108.4671 110.7003 109.5473 111.7788 111.1188 108.8815 104.6734 125.9688 114.5384 117.0697 108.9057 109.8565 109.4237 108.6878 109.9528 109.995 120.5617 119.6802 120.9889 119.3195 120.4266 119.4767 120.0961 120.3631 119.5837 120.0531 119.9734 119.9097 120.116 120.0484 119.8325 120.1191 119.8685 120.0469 120.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 2 5 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 23 23 2 21 24 24 24 26 26 26 28 28 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 8 8 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 23 23 19 19 19 19 19 19 19 19 19 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 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0.0548 -0.0712 179.7791 -179.7207 0.1297 -0.1403 -179.9906 179.9196 0.0693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03791 0.00080 0.00201 0.00298 0.00307 0.00429 0.00609 0.00765 0.01037 0.01394 0.01666 0.01711 0.01764 0.01816 0.02078 0.02096 0.02453 0.02464 0.02582 0.02752 0.02861 0.02919 0.02979 0.04051 0.04247 0.04283 0.04356 0.04431 0.04536 0.04612 0.04880 0.05165 0.05316 0.05852 0.06327 0.06784 0.07988 0.08598 0.09416 0.09996 0.10174 0.10677 0.10909 0.11242 0.11654 0.11745 0.12210 0.12490 0.12566 0.12691 0.12852 0.12878 0.13381 0.14127 0.14613 0.14733 0.14917 0.15421 0.16864 0.17868 0.17956 0.18728 0.19108 0.19334 0.19651 0.20142 0.20734 0.20891 0.21249 0.21932 0.22517 0.23058 0.24444 0.25572 0.26659 0.27430 0.28131 0.29609 0.30173 0.30960 0.31677 0.31841 0.32460 0.32575 0.33874 0.34092 0.34541 0.34824 0.34929 0.34947 0.35134 0.35169 0.35469 0.35514 0.35674 0.35937 0.36236 0.36309 0.36425 0.36488 0.36511 0.36686 0.37004 0.37604 0.40444 0.42461 0.42869 0.44781 0.45985 0.46417 0.48189 0.48298 0.52191 0.52431 0.59104 0.65572 0.71649 0.84421 0.95963 2.04526 D45 D48 D13 D46 D11 1 -0.37588 0.31406 -0.29168 -0.28406 -0.25577 D44 D58 A55 D12 R12 Angle between quadratic step and forces= 78.77 degrees. 1 2 0.00025229 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 2.73704 2.56577 2.29016 2.61204 2.79160 2.49101 2.44055 2.72229 2.67859 2.84667 2.86525 1.95863 2.53112 2.56608 2.05663 2.05643 2.05660 2.05714 2.05698 2.05694 2.88139 3.41406 2.05786 2.05888 2.05341 2.69918 2.05555 2.74748 1.91544 2.07167 2.06039 2.84563 2.63246 2.62659 2.62160 2.04966 2.62597 2.04748 2.62697 2.04513 2.62323 2.04517 2.04515 2.02277 2.21359 2.04470 2.02900 2.14311 2.10864 2.13122 2.18658 1.96383 1.89136 1.85420 1.92145 1.86907 1.94721 1.97617 2.03319 2.07767 1.87019 2.02273 1.96058 2.08760 1.91150 1.90621 1.91499 1.90604 1.91326 1.91176 1.89672 1.90513 1.95030 1.90289 1.90309 1.90519 1.87892 1.90230 1.92825 1.93278 1.92856 1.89311 1.93208 1.91196 1.95091 1.93939 1.90034 1.82690 2.19857 1.99907 2.04325 1.90076 1.91736 1.90980 1.89696 1.91904 1.91978 2.10420 2.08881 2.11166 2.08252 2.10184 2.08526 2.09607 2.10073 2.08713 2.09532 2.09393 2.09282 2.09642 2.09524 2.09147 2.09647 2.09210 2.09521 2.09587 0.25570 -2.96049 -2.81334 0.25365 0.35265 -2.85419 -0.30564 2.77154 2.90897 -0.29703 -0.11089 2.37596 2.95279 -0.84355 -0.25375 2.94475 -0.39555 2.68699 0.80834 2.81171 -1.32561 -0.86877 -2.86237 1.24938 1.07259 -3.12397 -1.02825 3.09109 -1.10547 0.99025 -1.03843 1.04819 -3.13927 -3.13522 -1.06181 1.04719 1.04738 3.12079 -1.05339 -1.06266 1.01075 3.11975 3.10631 -0.35470 0.66953 -2.79147 2.55580 -1.26748 -1.44224 0.70243 2.71918 0.65513 2.79980 -1.46663 2.73362 -1.40489 0.61186 -1.02776 1.11257 -3.12211 0.93058 -1.14518 3.02872 -1.88444 2.32298 0.21370 -1.29502 1.82502 0.79191 -2.37124 2.88036 -0.28280 3.11920 -0.02735 -0.00119 3.13544 -3.12263 0.02130 -0.00252 3.14141 0.00307 3.13856 -3.13353 0.00195 0.00435 -3.13829 -3.13959 0.00096 -0.00124 3.13774 -3.13672 0.00226 -0.00245 -3.14143 3.14019 0.00121 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-0.00007 -0.00005 0.00014 0.00015 0.00014 -0.00001 0.00000 -0.00000 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 0.00005 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -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 -0.00014 0.00005 0.00004 -0.00004 0.00006 0.00003 0.00006 -0.00009 0.00001 0.00006 0.00001 -0.00005 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00006 0.00005 0.00006 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00027 -0.00033 -0.00027 -0.00033 -0.00001 -0.00000 0.00010 0.00009 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00008 0.00000 0.00014 -0.00005 -0.00012 0.00026 0.00031 0.00020 0.00015 0.00021 0.00009 0.00025 0.00030 0.00019 -0.00012 -0.00007 -0.00005 0.00014 0.00015 0.00014 -0.00001 0.00000 -0.00000 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 2.73705 2.56578 2.29016 2.61205 2.79161 2.49102 2.44055 2.72229 2.67858 2.84667 2.86525 1.95866 2.53111 2.56609 2.05663 2.05643 2.05660 2.05714 2.05698 2.05694 2.88134 3.41412 2.05786 2.05887 2.05342 2.69918 2.05555 2.74748 1.91544 2.07166 2.06039 2.84563 2.63246 2.62659 2.62160 2.04966 2.62597 2.04748 2.62696 2.04513 2.62323 2.04517 2.04515 2.02278 2.21359 2.04469 2.02898 2.14309 2.10867 2.13122 2.18659 1.96382 1.89135 1.85420 1.92146 1.86907 1.94721 1.97617 2.03319 2.07767 1.87020 2.02272 1.96056 2.08759 1.91150 1.90621 1.91499 1.90604 1.91326 1.91176 1.89672 1.90513 1.95030 1.90289 1.90309 1.90519 1.87878 1.90235 1.92829 1.93273 1.92863 1.89314 1.93214 1.91187 1.95091 1.93945 1.90035 1.82684 2.19856 1.99910 2.04327 1.90077 1.91735 1.90980 1.89696 1.91904 1.91978 2.10416 2.08881 2.11166 2.08252 2.10184 2.08526 2.09607 2.10073 2.08713 2.09532 2.09393 2.09282 2.09642 2.09524 2.09147 2.09647 2.09210 2.09521 2.09587 0.25576 -2.96043 -2.81329 0.25370 0.35261 -2.85423 -0.30568 2.77150 2.90894 -0.29707 -0.11116 2.37563 2.95252 -0.84387 -0.25376 2.94475 -0.39545 2.68708 0.80836 2.81173 -1.32559 -0.86877 -2.86237 1.24939 1.07255 -3.12402 -1.02829 3.09104 -1.10553 0.99020 -1.03847 1.04815 -3.13932 -3.13523 -1.06182 1.04718 1.04737 3.12078 -1.05340 -1.06267 1.01074 3.11974 3.10625 -0.35462 0.66954 -2.79133 2.55575 -1.26760 -1.44198 0.70275 2.71938 0.65528 2.80001 -1.46654 2.73387 -1.40459 0.61204 -1.02788 1.11250 -3.12216 0.93072 -1.14503 3.02887 -1.88445 2.32298 0.21369 -1.29504 1.82498 0.79189 -2.37127 2.88033 -0.28283 3.11918 -0.02737 -0.00120 3.13543 -3.12261 0.02132 -0.00251 3.14142 0.00308 3.13856 -3.13352 0.00196 0.00435 -3.13829 -3.13959 0.00096 -0.00124 3.13774 -3.13671 0.00227 -0.00246 -3.14143 3.14019 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.001335 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.651303e-08 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 8 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 21 21 22 22 22 31 31 32 32 33 33 34 34 36 36 38 2 6 7 3 9 5 8 5 6 10 14 42 21 23 11 12 13 15 16 17 19 24 26 28 20 23 27 22 25 29 30 31 32 33 34 35 36 37 38 39 38 40 41 1.4484 1.3577 1.2119 1.3822 1.4773 1.3182 1.2915 1.4406 1.4174 1.5064 1.5162 1.0365 1.3394 1.3579 1.0883 1.0882 1.0883 1.0886 1.0885 1.0885 1.5248 1.8066 1.089 1.0895 1.0866 1.4283 1.0877 1.4539 1.0136 1.0963 1.0903 1.5058 1.393 1.3899 1.3873 1.0846 1.3896 1.0835 1.3901 1.0822 1.3882 1.0823 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 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 30 9 22 22 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 8 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 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 42 21 23 23 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 30 31 30 31 31 19 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 115.8963 126.8292 117.1525 116.2529 122.7909 120.8162 122.11 125.2817 112.5193 108.3669 106.2377 110.0912 107.09 111.5667 113.2265 116.4935 119.0416 107.1542 115.8939 112.3328 119.6107 109.521 109.2179 109.7211 109.2083 109.6217 109.5355 108.6741 109.1559 111.7441 109.0276 109.0389 109.1593 107.6543 108.9936 110.4805 110.74 110.4986 108.4671 110.7003 109.5473 111.7788 111.1188 108.8815 104.6734 125.9688 114.5384 117.0697 108.9057 109.8565 109.4237 108.6878 109.9528 109.995 120.5617 119.6802 120.9889 119.3195 120.4266 119.4767 120.0961 120.3631 119.5837 120.0531 119.9734 119.9097 120.116 120.0484 119.8325 120.1191 119.8685 120.0469 120.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 2 5 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 23 23 2 21 24 24 24 26 26 26 28 28 28 18 20 27 9 9 9 25 25 25 21 21 29 29 30 30 22 22 33 33 22 22 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 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 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 8 8 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 23 23 19 19 19 19 19 19 19 19 19 23 23 23 22 22 22 22 22 22 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 42 42 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 19 19 20 23 27 20 23 27 20 23 27 9 9 9 29 30 31 29 30 31 32 33 32 33 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 14.6506 -169.6237 -161.1928 14.5329 20.2053 -163.5332 -17.5121 158.7975 166.6716 -17.0188 -6.3538 136.1322 169.1822 -48.3318 -14.5389 168.7218 -22.6633 153.9532 46.3143 161.099 -75.9519 -49.777 -164.002 71.5843 61.4551 -178.9904 -58.9144 177.1065 -63.3389 56.737 -59.4975 60.0571 -179.867 -179.6349 -60.8372 59.9996 60.0104 178.8081 -60.355 -60.8861 57.9116 178.7485 177.9786 -20.3226 38.3615 -159.9397 146.4368 -72.6214 -82.634 40.2465 155.7978 37.5365 160.417 -84.0317 156.625 -80.4945 35.0568 -58.8865 63.7455 -178.8838 53.3184 -65.6139 173.5331 -107.9707 133.097 12.244 -74.1989 104.5658 45.3733 -135.862 165.0322 -16.203 178.7171 -1.5669 -0.0684 179.6477 -178.9133 1.2206 -0.1441 179.9897 0.1761 179.8263 -179.5382 0.112 0.249 -179.8107 -179.8855 0.0548 -0.0712 179.7791 -179.7207 0.1297 -0.1403 -179.9906 179.9196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.448379 0.000000 2.404054 1.382233 0.000000 2.391894 2.716004 2.346722 0.000000 2.754198 2.363301 1.318188 1.440576 0.000000 1.357749 2.378871 2.671332 1.417448 2.317597 0.000000 1.211902 2.381358 3.538004 3.466386 3.951660 2.194090 0.000000 3.608178 2.375011 1.291486 3.483058 2.170159 3.936273 4.659272 0.000000 2.568580 1.477251 2.486949 4.144621 3.698218 3.753889 3.000142 2.913098 0.000000 3.621452 4.112513 3.565655 1.506395 2.357560 2.352310 4.543039 4.517555 5.576801 0.000000 4.469677 4.704712 3.907851 2.132911 2.602935 3.300364 5.485116 4.646165 6.121581 1.088321 0.000000 3.959362 4.721803 4.415699 2.128995 3.309399 2.616441 4.682805 5.473288 6.157870 1.088217 1.774247 0.000000 3.773694 4.291837 3.715850 2.135427 2.584874 2.570511 4.619452 4.572487 5.761675 1.088306 1.778857 1.777828 0.000000 3.045857 3.204066 3.017230 1.516223 2.423806 2.426539 4.009682 4.056976 4.356458 2.523816 2.762924 2.762630 3.457531 0.000000 3.418641 3.933841 3.973832 2.130943 3.354429 2.671005 4.143414 5.090713 5.052468 2.763433 3.117413 2.555607 3.748297 1.088589 0.000000 4.017903 3.939804 3.424156 2.137037 2.672187 3.352399 5.051229 4.212865 5.039017 2.747678 2.538747 3.089858 3.738870 1.088509 1.772714 0.000000 2.823219 2.711612 2.797599 2.169459 2.704383 2.719830 3.729706 3.786075 3.588947 3.472015 3.755055 3.763621 4.287329 1.088488 1.772821 1.774083 0.000000 5.305371 3.937607 4.008704 6.277275 5.267904 6.284678 5.847260 3.306877 2.933754 7.573009 7.825250 8.390562 7.658240 6.481618 7.400096 6.784583 5.731508 0.000000 4.916580 3.630348 4.001505 5.983096 5.244319 5.963616 5.386652 3.676718 2.420017 7.411051 7.697064 8.096235 7.683384 5.874309 6.691385 6.235754 4.959742 1.524765 0.000000 5.292575 4.173859 4.803600 6.676687 6.068583 6.469060 5.532115 4.616874 2.765449 8.139283 8.518042 8.749274 8.398310 6.549113 7.263939 7.017504 5.582273 2.162630 1.086619 0.000000 2.849778 2.388401 3.653130 4.922335 4.751010 4.194721 2.704759 4.204771 1.339409 6.325222 7.011801 6.745359 6.479606 5.106723 5.588926 5.937678 4.321470 3.737270 3.090886 2.946793 0.000000 4.285698 3.785927 4.961132 6.346454 6.128932 5.632371 3.982233 5.306235 2.489060 7.768612 8.431452 8.172229 7.931723 6.407243 6.859518 7.197914 5.526534 3.877055 3.126540 2.484470 1.453906 0.000000 3.602865 2.355986 2.881235 4.639059 4.070417 4.603242 4.174454 2.958087 1.357909 6.104014 6.451905 6.728234 6.440011 4.507310 5.293841 4.970493 3.593465 2.412975 1.428343 2.083106 2.331369 2.967162 0.000000 4.298090 3.134383 3.362835 5.575379 4.613969 5.306073 4.730487 2.917303 2.385190 6.771852 7.203881 7.573224 6.653825 6.150364 7.005949 6.635244 5.562876 1.806645 2.694388 3.095801 3.058287 3.548045 2.782727 0.000000 2.417693 2.470724 3.811180 4.734567 4.744842 3.759398 1.926453 4.553315 1.987229 6.028786 6.833977 6.359071 6.098046 5.092870 5.452096 6.026182 4.458986 4.560268 4.062321 3.945990 1.013608 2.117197 3.193784 3.558622 0.000000 6.252708 4.937115 5.075659 7.348778 6.338601 7.293486 6.681563 4.343806 3.814158 8.641200 8.902920 9.456793 8.690785 7.551744 8.452088 7.860213 6.772061 1.088972 2.142797 2.357117 4.376929 4.183969 3.322573 2.417279 5.210972 0.000000 5.596364 4.296047 4.482251 6.348230 5.610166 6.523497 6.159624 4.075679 3.266130 7.758969 7.918468 8.443349 8.137593 6.029936 6.861292 6.236416 5.090245 2.176887 1.087748 1.768880 4.000234 4.011741 2.002619 3.645289 4.977141 2.659941 0.000000 5.642665 4.208129 3.916307 6.199394 5.047319 6.438398 6.363025 2.950143 3.512407 7.401422 7.508238 8.292403 7.502406 6.391941 7.388604 6.526620 5.729401 1.089510 2.162046 3.037097 4.539642 4.861433 2.842990 2.414452 5.320838 1.767634 2.389186 0.000000 4.856113 4.148976 5.148981 6.837487 6.403524 6.193265 4.666446 5.247562 2.765100 8.234318 8.851336 8.747449 8.307148 7.021572 7.588356 7.740517 6.165284 3.288156 2.889857 2.183655 2.085319 1.096281 3.142353 2.986059 2.760898 3.385475 3.861198 4.352303 0.000000 4.765156 4.179867 5.288396 6.618691 6.437871 6.053780 4.568163 5.601627 2.850579 8.095476 8.679890 8.473840 8.389215 6.431952 6.867485 7.152158 5.450322 4.002198 2.902146 2.138392 2.092727 1.090312 2.860504 4.131888 2.890435 4.284965 3.555580 4.927102 1.776677 0.000000 4.853316 4.758919 6.053378 7.127722 7.113577 6.178102 4.176808 6.553017 3.710310 8.466631 9.250764 8.731734 8.575730 7.245026 7.521453 8.147728 6.437091 5.301194 4.629168 3.917668 2.416103 1.505843 4.395533 4.728421 2.482534 5.516620 5.492301 6.309426 2.143845 2.139897 0.000000 5.178479 5.216451 6.464527 7.544496 7.488996 6.460953 4.382411 6.941086 4.332738 8.762683 9.616439 9.040292 8.703409 7.912714 8.191729 8.851884 7.227316 5.807087 5.463944 4.823167 3.101411 2.507089 5.249982 4.876152 2.842949 5.958052 6.437615 6.822285 2.716224 3.392247 1.393037 0.000000 5.557006 5.624829 6.962881 7.757883 7.935986 6.803330 4.788089 7.568574 4.659114 9.096057 9.887832 9.227512 9.316470 7.666581 7.787198 8.587390 6.826650 6.375296 5.466575 4.695072 3.382090 2.520864 5.179991 5.994152 3.416273 6.591081 6.169139 7.356012 3.313771 2.618254 1.389933 2.401818 0.000000 6.108568 6.375033 7.655297 8.500338 8.588209 7.302567 5.138121 8.219099 5.621900 9.631656 10.552594 9.796123 9.541922 8.879496 9.030708 9.872806 8.248336 7.190825 6.824471 6.143599 4.351386 3.787405 6.570025 6.215492 3.932886 7.307649 7.773144 8.207683 4.060470 4.544301 2.412996 1.387292 2.776275 0.000000 5.032787 4.941410 6.065043 7.338716 7.118692 6.297298 4.376025 6.419868 4.096552 8.510649 9.340409 8.891470 8.347188 7.871964 8.258218 8.768433 7.242421 5.303180 5.239317 4.713786 3.073075 2.697237 5.089977 4.168433 2.825374 5.433400 6.283428 6.291290 2.562378 3.729885 2.145682 1.084632 3.383371 2.147108 0.000000 6.436787 6.717057 8.084413 8.694636 8.984862 7.611616 5.492425 8.759055 5.880102 9.940542 10.805047 9.973799 10.109009 8.664824 8.669386 9.640254 7.903211 7.658943 6.828164 6.044426 4.558415 3.797713 6.516617 7.129041 4.368682 7.833678 7.553652 8.658595 4.483170 4.000216 2.411543 2.774535 1.389606 2.404468 3.859148 0.000000 5.704117 5.682644 6.978182 7.722438 7.933146 6.906660 5.073482 7.578749 4.691930 9.109489 9.829707 9.224170 9.449640 7.423450 7.526153 8.285155 6.511882 6.363577 5.247906 4.482178 3.561769 2.722679 4.962630 6.248461 3.789764 6.612515 5.787971 7.287228 3.606656 2.376647 2.143086 3.383528 1.083481 3.859755 4.276996 2.147781 0.000000 6.682207 7.044712 8.392182 9.035138 9.280277 7.839485 5.648388 9.048272 6.287770 10.189621 11.114998 10.241079 10.213590 9.225743 9.252639 10.237237 8.554500 8.013364 7.415390 6.663644 4.953408 4.292897 7.116659 7.224503 4.581464 8.146923 8.261958 9.034553 4.781988 4.786578 2.787283 2.404996 2.406195 1.390131 3.388950 1.388152 3.388186 0.000000 6.633228 6.950792 8.167375 9.007707 9.062116 7.762446 5.651371 8.700637 6.294465 10.043023 10.992418 10.216403 9.843113 9.531465 9.690042 10.530828 8.975810 7.755479 7.564118 6.928338 5.100884 4.649350 7.326728 6.619810 4.595369 7.836003 8.559930 8.755300 4.772986 5.494100 3.392066 2.143149 3.858501 1.082235 2.470822 3.386293 4.941981 2.147886 0.000000 7.162434 7.500697 8.871436 9.329676 9.720835 8.271806 6.214223 9.591610 6.700086 10.562862 11.418281 10.515313 10.801805 9.170328 9.080583 10.137397 8.402257 8.515894 7.569488 6.770988 5.412039 4.663795 7.240124 8.094591 5.248204 8.694116 8.201942 9.496773 5.404881 4.679917 3.389911 3.856786 2.144429 3.386653 4.941391 1.082257 2.470603 2.146157 4.282421 0.000000 7.553125 8.019097 9.367547 9.890264 10.204171 8.643604 6.459372 10.059207 7.330583 10.978565 11.937564 10.964534 10.976629 10.099191 10.054923 11.132398 9.471658 9.078657 8.497372 7.737574 5.999205 5.375131 8.185543 8.244334 5.562697 9.192877 9.340104 10.101836 5.843536 5.849418 3.869531 3.385948 3.387476 2.147167 4.283155 2.145784 4.282613 1.082249 2.475037 2.473732 0.000000 3.755438 2.435221 1.879307 4.213033 3.008159 4.372408 4.623727 1.036460 2.512187 5.315611 5.564228 6.230296 5.276365 4.814214 5.796438 5.100747 4.405457 2.498655 3.126143 3.978299 3.724182 4.675966 2.665030 1.901666 4.140821 3.486519 3.722997 2.337991 4.455790 5.063517 5.935595 6.246161 7.052161 7.557533 5.649066 8.239511 7.142517 8.461570 8.008384 9.126796 9.482408 0.000000 0.3654085 0.1582802 0.1253679 1 -1450.19956615 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= 1.49D+02 3.90D+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= 1.66D+01 4.18D-01. 126 vectors produced by pass 2 Test12= 6.62D-14 1.00D-09 XBig12= 3.98D-01 6.72D-02. 126 vectors produced by pass 3 Test12= 6.62D-14 1.00D-09 XBig12= 5.21D-03 7.45D-03. 126 vectors produced by pass 4 Test12= 6.62D-14 1.00D-09 XBig12= 5.75D-05 1.03D-03. 126 vectors produced by pass 5 Test12= 6.62D-14 1.00D-09 XBig12= 5.60D-07 6.90D-05. 109 vectors produced by pass 6 Test12= 6.62D-14 1.00D-09 XBig12= 3.03D-09 4.01D-06. 30 vectors produced by pass 7 Test12= 6.62D-14 1.00D-09 XBig12= 1.30D-11 2.52D-07. 3 vectors produced by pass 8 Test12= 6.62D-14 1.00D-09 XBig12= 5.54D-14 1.42D-08. 3 vectors produced by pass 9 Test12= 6.62D-14 1.00D-09 XBig12= 2.42D-14 1.18D-08. 3 vectors produced by pass 10 Test12= 6.62D-14 1.00D-09 XBig12= 5.43D-14 2.13D-08. 3 vectors produced by pass 11 Test12= 6.62D-14 1.00D-09 XBig12= 9.85D-15 1.24D-08. 3 vectors produced by pass 12 Test12= 6.62D-14 1.00D-09 XBig12= 1.32D-14 1.37D-08. 1 vectors produced by pass 13 Test12= 6.62D-14 1.00D-09 XBig12= 2.10D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.39D-15 Solved reduced A of dimension 911 with 129 vectors. Isotropic polarizability for W= 0.000000 316.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT79444.300S 2026-01-25T03:49:50.000 -19.62667 -14.78264 -10.71158 -10.70144 -10.69501 -10.68673 -10.60361 -10.58811 -10.56584 -10.56292 -10.55949 -10.54890 -10.54879 -10.54775 -10.54735 -10.54650 -10.54258 -10.54163 -8.22315 -6.14254 -6.14001 -6.13865 -1.29617 -1.24807 -1.22573 -1.19934 -1.15654 -1.07027 -0.97481 -0.94227 -0.91493 -0.88816 -0.87560 -0.85191 -0.82321 -0.81066 -0.78814 -0.77284 -0.74812 -0.71260 -0.69880 -0.68892 -0.68212 -0.67395 -0.65167 -0.64704 -0.60860 -0.59820 -0.59636 -0.58101 -0.57469 -0.55835 -0.55361 -0.55091 -0.54511 -0.54297 -0.52989 -0.51537 -0.50436 -0.50235 -0.49410 -0.49114 -0.48484 -0.47873 -0.47640 -0.47329 -0.46708 -0.45505 -0.45258 -0.44730 -0.44286 -0.42347 -0.41640 -0.40781 -0.39999 -0.39289 -0.39019 -0.37656 -0.37157 -0.31999 -0.31698 -0.31147 -0.28837 -0.27755 -0.01456 0.00637 0.00998 0.01568 0.06153 0.06703 0.07456 0.08665 0.09115 0.09795 0.10336 0.11290 0.11469 0.11721 0.12162 0.12378 0.12614 0.13169 0.13769 0.14092 0.14394 0.14872 0.15639 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0.76936 0.77704 0.78031 0.78596 0.78838 0.79114 0.79734 0.80968 0.81507 0.81633 0.82564 0.82853 0.83376 0.84101 0.85809 0.86135 0.86634 0.86894 0.87664 0.88827 0.89697 0.90009 0.90193 0.90942 0.91507 0.92054 0.93296 0.93651 0.93863 0.94732 0.95117 0.96307 0.97781 0.97862 0.98680 0.99058 1.00781 1.01335 1.01543 1.02736 1.03340 1.03643 1.04032 1.04828 1.05541 1.05814 1.07293 1.07770 1.08635 1.08975 1.10302 1.10753 1.11986 1.12554 1.12876 1.13255 1.14095 1.14687 1.16198 1.17937 1.17961 1.18894 1.19950 1.20794 1.21050 1.22277 1.22863 1.24168 1.24341 1.25107 1.25953 1.27065 1.27540 1.28015 1.28666 1.29291 1.29747 1.31056 1.31998 1.33363 1.33819 1.34599 1.36483 1.37060 1.37604 1.38709 1.41196 1.41931 1.42816 1.44381 1.45020 1.46219 1.47769 1.48043 1.48573 1.49547 1.49980 1.50118 1.50827 1.52138 1.52385 1.52783 1.54061 1.54963 1.56244 1.56682 1.56763 1.57348 1.58100 1.58558 1.58995 1.59645 1.60238 1.60830 1.61765 1.62511 1.63269 1.63382 1.64147 1.64627 1.65182 1.65412 1.65744 1.66447 1.66868 1.66897 1.67830 1.68373 1.68958 1.69495 1.69769 1.70421 1.71121 1.71892 1.72952 1.73905 1.74108 1.74335 1.74932 1.75019 1.75601 1.75943 1.77714 1.78265 1.78924 1.79451 1.79994 1.81029 1.81783 1.82292 1.83304 1.85163 1.86164 1.87274 1.88642 1.89373 1.89723 1.90555 1.91559 1.91738 1.92911 1.93453 1.93640 1.94590 1.95521 1.95702 1.96284 1.96885 1.98432 1.99478 1.99803 2.00339 2.01387 2.01839 2.02523 2.04303 2.05038 2.05719 2.06972 2.08124 2.08284 2.09175 2.10156 2.10742 2.11097 2.12029 2.12847 2.13003 2.13576 2.14075 2.15315 2.16417 2.17246 2.18201 2.18902 2.19511 2.20449 2.22050 2.22658 2.22735 2.22857 2.23324 2.25219 2.25803 2.26643 2.26692 2.27212 2.29209 2.29874 2.31140 2.31955 2.32735 2.33877 2.34369 2.35716 2.35992 2.36589 2.37391 2.38647 2.39285 2.39813 2.40215 2.40572 2.42199 2.43400 2.43704 2.44686 2.45369 2.45765 2.47371 2.47612 2.48859 2.49551 2.50455 2.50764 2.51524 2.52713 2.53763 2.54030 2.55164 2.55485 2.56054 2.56534 2.56931 2.58000 2.58448 2.60102 2.61474 2.61974 2.62524 2.63461 2.64014 2.64713 2.65312 2.65583 2.65767 2.66609 2.67911 2.68455 2.69027 2.69199 2.70195 2.70746 2.71116 2.71594 2.72288 2.72550 2.73555 2.73861 2.74857 2.75397 2.76536 2.77189 2.77820 2.78694 2.78773 2.79423 2.79872 2.80338 2.81978 2.82290 2.83087 2.83369 2.84041 2.84707 2.84818 2.85795 2.86223 2.87235 2.88407 2.88717 2.89276 2.91018 2.91406 2.92634 2.92859 2.95030 2.95618 2.97352 2.97846 2.98268 2.99258 2.99608 3.00776 3.01857 3.02310 3.03589 3.05027 3.06101 3.06527 3.07489 3.08571 3.08920 3.09521 3.10790 3.11248 3.11598 3.12764 3.13064 3.13465 3.14188 3.14560 3.14886 3.15475 3.15781 3.15982 3.17081 3.17363 3.18266 3.19039 3.19779 3.20326 3.21142 3.21961 3.22469 3.23400 3.23632 3.24524 3.24815 3.25137 3.25758 3.26547 3.27553 3.28197 3.28521 3.29631 3.30308 3.31042 3.31673 3.32078 3.33028 3.33640 3.33713 3.34508 3.35235 3.35401 3.35740 3.36376 3.37119 3.37662 3.38584 3.39059 3.39307 3.39735 3.40075 3.40642 3.41068 3.42079 3.43004 3.43884 3.44411 3.44797 3.45711 3.46332 3.46693 3.47490 3.48068 3.48585 3.49085 3.49295 3.49835 3.51423 3.52810 3.53580 3.54226 3.55005 3.55265 3.56147 3.57136 3.57981 3.59464 3.60925 3.61593 3.61865 3.62949 3.64470 3.65436 3.66969 3.67824 3.68658 3.70798 3.72119 3.72746 3.73735 3.75603 3.76528 3.77216 3.77472 3.78255 3.78851 3.80043 3.81099 3.82632 3.83807 3.85968 3.86869 3.89574 3.90685 3.91642 3.92582 3.94626 3.95319 3.96025 3.97971 3.98531 4.00227 4.01208 4.01294 4.02584 4.03255 4.03445 4.06458 4.07038 4.07583 4.08624 4.10710 4.11329 4.12154 4.13887 4.14658 4.15970 4.16553 4.17052 4.17758 4.19725 4.20236 4.20899 4.21860 4.24349 4.26333 4.26843 4.28960 4.29929 4.30367 4.33990 4.35187 4.36101 4.38060 4.38829 4.39315 4.41030 4.43864 4.44861 4.45656 4.47099 4.49664 4.49948 4.51616 4.53907 4.55060 4.59726 4.60435 4.61064 4.63765 4.64497 4.65169 4.65938 4.67991 4.70442 4.75002 4.76584 4.76783 4.80276 4.82791 4.83213 4.83877 4.85026 4.87442 4.87931 4.91453 4.92792 4.94909 5.00623 5.02851 5.07877 5.09433 5.15328 5.16087 5.17372 5.19959 5.20644 5.23097 5.24244 5.26685 5.29022 5.31452 5.31851 5.32765 5.34453 5.35774 5.39535 5.41962 5.43589 5.45675 5.48045 5.49046 5.55448 5.56909 5.58041 5.61833 5.64351 5.65747 5.68975 5.78602 5.82663 5.83853 5.86583 5.88536 5.91803 5.93142 5.96406 5.96853 5.98773 6.04957 6.15223 6.16202 6.18294 6.20863 6.23346 6.25764 6.33940 6.34563 6.39033 6.39899 6.50373 6.59802 6.63751 6.67532 6.70249 6.70779 6.72901 6.74565 6.76600 6.79311 6.81682 6.83908 6.87764 6.93687 6.97780 6.99473 7.01555 7.07662 7.13035 7.18578 7.23696 7.27787 7.31203 7.32501 7.39349 7.46948 9.20349 9.34937 9.46701 19.62071 22.11913 22.42940 22.48886 22.55331 22.59531 22.66752 22.71890 22.78186 22.79447 22.84532 22.92366 22.94352 23.15311 23.32444 23.39159 23.67948 32.78157 44.08879 44.17125 44.46346 44.54001 44.57606 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 C C C C H C H C H H H H 0.401802 -0.217244 0.432111 0.208352 -0.232539 -0.251092 -0.421314 -0.380296 0.095390 -0.402150 0.166467 0.167710 0.164934 -0.430286 0.178736 0.175695 0.177610 -0.292648 -0.099754 0.171394 -0.256170 -0.281521 -0.262870 -0.383773 0.298320 0.167858 0.165118 0.180423 0.202021 0.186553 0.066207 -0.214466 -0.180758 -0.157061 0.178113 -0.164845 0.167472 -0.165839 0.167450 0.166640 0.167144 0.341104 -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 31 32 33 34 36 38 C C C C O O O O C C C C C N C O S C C C C C C 0.401802 -0.217244 0.432111 0.208352 -0.232539 -0.251092 -0.421314 -0.039191 0.095390 0.096960 0.101755 0.055633 0.236757 0.042150 0.107054 -0.262870 -0.383773 0.066207 -0.036352 -0.013286 0.010389 0.001795 0.001305 0.00000 327.206 38.433 310.726 -22.186 -6.248 312.133 304.280 26.090 296.571 -23.155 -3.478 271.994 -212.8071 -3.0639 -0.0018 -0.0007 -0.0002 3.0251 7.0744 19.8798 24.7110 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 -212.8069 19.7457 24.6986 41.4709 54.5094 69.0846 114.3887 115.3766 125.9198 148.9873 167.9453 186.8657 205.3553 207.7869 235.1077 245.2721 275.4374 289.7508 313.0404 324.2502 352.9945 361.9465 383.1605 391.9779 415.8398 430.2506 467.0568 493.3810 518.6013 530.6780 537.4908 564.3228 581.2120 591.6079 610.8388 632.9137 645.1526 665.6313 724.5997 729.6860 736.1665 777.9922 791.7482 814.3465 863.0133 879.9277 882.5655 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